Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9588. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 2\dienophi leoptb3y.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 1.0058 -0.67238 0.00001 H 1.73925 -1.44926 -0.00046 C 1.00527 0.6732 0.00004 H 1.73743 1.4512 -0.00019 C -1.18329 -0.0005 -0.00014 O -0.30818 1.16649 0.00009 O -0.30701 -1.16674 0.00015 H -1.76131 -0.00088 0.93288 H -1.76053 -0.00092 -0.93356 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) 1.3456 estimate D2E/DX2 ! ! R3 R(1,7) 1.4028 estimate D2E/DX2 ! ! R4 R(3,4) 1.0683 estimate D2E/DX2 ! ! R5 R(3,6) 1.403 estimate D2E/DX2 ! ! R6 R(5,6) 1.4587 estimate D2E/DX2 ! ! R7 R(5,7) 1.4588 estimate D2E/DX2 ! ! R8 R(5,8) 1.0976 estimate D2E/DX2 ! ! R9 R(5,9) 1.0975 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.6698 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.7178 estimate D2E/DX2 ! ! A3 A(3,1,7) 110.6124 estimate D2E/DX2 ! ! A4 A(1,3,4) 136.7163 estimate D2E/DX2 ! ! A5 A(1,3,6) 110.6072 estimate D2E/DX2 ! ! A6 A(4,3,6) 112.6765 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.2139 estimate D2E/DX2 ! ! A8 A(6,5,8) 108.4272 estimate D2E/DX2 ! ! A9 A(6,5,9) 108.4203 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.416 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.4095 estimate D2E/DX2 ! ! A12 A(8,5,9) 116.4882 estimate D2E/DX2 ! ! A13 A(3,6,5) 106.2812 estimate D2E/DX2 ! ! A14 A(1,7,5) 106.2853 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0159 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 179.9668 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -179.9876 estimate D2E/DX2 ! ! D4 D(7,1,3,6) -0.0049 estimate D2E/DX2 ! ! D5 D(2,1,7,5) -179.9619 estimate D2E/DX2 ! ! D6 D(3,1,7,5) 0.0171 estimate D2E/DX2 ! ! D7 D(1,3,6,5) -0.0094 estimate D2E/DX2 ! ! D8 D(4,3,6,5) 179.9777 estimate D2E/DX2 ! ! D9 D(7,5,6,3) 0.0192 estimate D2E/DX2 ! ! D10 D(8,5,6,3) 116.3573 estimate D2E/DX2 ! ! D11 D(9,5,6,3) -116.3079 estimate D2E/DX2 ! ! D12 D(6,5,7,1) -0.022 estimate D2E/DX2 ! ! D13 D(8,5,7,1) -116.3676 estimate D2E/DX2 ! ! D14 D(9,5,7,1) 116.3124 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 1.005802 -0.672377 0.000006 2 1 0 1.739247 -1.449256 -0.000460 3 6 0 1.005272 0.673196 0.000037 4 1 0 1.737429 1.451199 -0.000190 5 6 0 -1.183294 -0.000502 -0.000138 6 8 0 -0.308179 1.166488 0.000090 7 8 0 -0.307010 -1.166744 0.000149 8 1 0 -1.761313 -0.000880 0.932875 9 1 0 -1.760528 -0.000922 -0.933564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068402 0.000000 3 C 1.345573 2.245779 0.000000 4 H 2.246075 2.900456 1.068336 0.000000 5 C 2.289882 3.261922 2.289911 3.261604 0.000000 6 O 2.260082 3.321757 1.403029 2.065326 1.458661 7 O 1.402809 2.065667 2.259970 3.321650 1.458765 8 H 2.996344 3.901644 2.996424 3.901325 1.097552 9 H 2.995828 3.900869 2.995947 3.900711 1.097490 6 7 8 9 6 O 0.000000 7 O 2.333232 0.000000 8 H 2.084331 2.084278 0.000000 9 H 2.084196 2.084149 1.866439 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 -1.005802 -0.672377 -0.000006 2 1 0 -1.739247 -1.449256 0.000460 3 6 0 -1.005272 0.673196 -0.000037 4 1 0 -1.737429 1.451199 0.000190 5 6 0 1.183294 -0.000502 0.000138 6 8 0 0.308179 1.166488 -0.000090 7 8 0 0.307010 -1.166744 -0.000149 8 1 0 1.761313 -0.000880 -0.932875 9 1 0 1.760528 -0.000922 0.933564 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6846863 8.3677547 4.3916548 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 175.3506430755 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) = -267.106622985 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 -- -19.17361 -19.17359 -10.29571 -10.23693 -10.23613 Alpha occ. eigenvalues -- -1.09072 -1.00139 -0.76508 -0.64609 -0.61214 Alpha occ. eigenvalues -- -0.53388 -0.50154 -0.44685 -0.43641 -0.38900 Alpha occ. eigenvalues -- -0.35565 -0.34932 -0.34076 -0.19197 Alpha virt. eigenvalues -- 0.03767 0.10293 0.11415 0.12117 0.14662 Alpha virt. eigenvalues -- 0.15791 0.16653 0.17929 0.32458 0.38301 Alpha virt. eigenvalues -- 0.48024 0.51547 0.52298 0.53604 0.58377 Alpha virt. eigenvalues -- 0.59639 0.62277 0.68281 0.73449 0.81356 Alpha virt. eigenvalues -- 0.82005 0.83615 0.87414 0.89748 0.96952 Alpha virt. eigenvalues -- 0.98988 1.02682 1.05113 1.06929 1.14509 Alpha virt. eigenvalues -- 1.20201 1.36140 1.39302 1.41133 1.45091 Alpha virt. eigenvalues -- 1.53333 1.57862 1.67355 1.71424 1.86899 Alpha virt. eigenvalues -- 1.90639 1.90914 1.93910 1.99396 2.03632 Alpha virt. eigenvalues -- 2.17796 2.17843 2.18709 2.21493 2.34540 Alpha virt. eigenvalues -- 2.38413 2.52187 2.52885 2.67727 2.70603 Alpha virt. eigenvalues -- 2.73198 2.82452 2.87568 3.08708 3.91602 Alpha virt. eigenvalues -- 3.97618 4.13492 4.29651 4.34974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821814 0.373804 0.621721 -0.039728 -0.055747 -0.041504 2 H 0.373804 0.528698 -0.039739 0.000581 0.006292 0.002621 3 C 0.621721 -0.039739 4.821896 0.373809 -0.055743 0.246112 4 H -0.039728 0.000581 0.373809 0.528711 0.006296 -0.037318 5 C -0.055747 0.006292 -0.055743 0.006296 4.663787 0.253387 6 O -0.041504 0.002621 0.246112 -0.037318 0.253387 8.187931 7 O 0.246134 -0.037298 -0.041512 0.002622 0.253335 -0.038942 8 H 0.005019 -0.000176 0.005021 -0.000176 0.360190 -0.041502 9 H 0.005027 -0.000176 0.005027 -0.000176 0.360175 -0.041538 7 8 9 1 C 0.246134 0.005019 0.005027 2 H -0.037298 -0.000176 -0.000176 3 C -0.041512 0.005021 0.005027 4 H 0.002622 -0.000176 -0.000176 5 C 0.253335 0.360190 0.360175 6 O -0.038942 -0.041502 -0.041538 7 O 8.187928 -0.041502 -0.041535 8 H -0.041502 0.617791 -0.061078 9 H -0.041535 -0.061078 0.617881 Mulliken charges: 1 1 C 0.063460 2 H 0.165394 3 C 0.063409 4 H 0.165380 5 C 0.208028 6 O -0.489247 7 O -0.489231 8 H 0.156414 9 H 0.156393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228854 3 C 0.228789 5 C 0.520834 6 O -0.489247 7 O -0.489231 Electronic spatial extent (au): = 302.8022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4472 Y= -0.0001 Z= 0.0010 Tot= 0.4472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0996 YY= -30.8886 ZZ= -29.3186 XY= -0.0036 XZ= -0.0012 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6694 YY= -3.1197 ZZ= -1.5497 XY= -0.0036 XZ= -0.0012 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4934 YYY= 0.0113 ZZZ= 0.0004 XYY= -6.8274 XXY= -0.0091 XXZ= 0.0008 XZZ= 3.9315 YZZ= -0.0023 YYZ= 0.0019 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.4042 YYYY= -158.7174 ZZZZ= -33.6636 XXXY= 0.0148 XXXZ= -0.0096 YYYX= -0.0136 YYYZ= -0.0010 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -47.7134 XXZZ= -36.4956 YYZZ= -32.9702 XXYZ= -0.0013 YYXZ= -0.0023 ZZXY= 0.0005 N-N= 1.753506430755D+02 E-N=-9.757040725316D+02 KE= 2.646216902198D+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 -0.019621606 0.017787765 -0.000011912 2 1 0.009937097 -0.000454894 0.000012090 3 6 -0.019770819 -0.017726043 -0.000016304 4 1 0.010021757 0.000455280 0.000003962 5 6 0.034748970 -0.000003439 0.000025764 6 8 -0.002168481 -0.012667724 0.000017798 7 8 -0.002234930 0.012600655 0.000005791 8 1 -0.005434240 0.000003527 -0.005666824 9 1 -0.005477748 0.000004873 0.005629636 ------------------------------------------------------------------- Cartesian Forces: Max 0.034748970 RMS 0.010998124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020497505 RMS 0.006523282 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01062 0.02020 0.02410 0.02641 0.07754 Eigenvalues --- 0.10077 0.11300 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23577 0.33954 0.33961 0.35163 Eigenvalues --- 0.36246 0.37433 0.37441 0.42872 0.44644 Eigenvalues --- 0.53513 RFO step: Lambda=-5.42484848D-03 EMin= 1.06182000D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02522272 RMS(Int)= 0.00068351 Iteration 2 RMS(Cart)= 0.00064582 RMS(Int)= 0.00023243 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01899 0.00715 0.00000 0.01883 0.01883 2.03782 R2 2.54276 -0.02050 0.00000 -0.03645 -0.03663 2.50614 R3 2.65093 -0.01019 0.00000 -0.02237 -0.02243 2.62849 R4 2.01886 0.00720 0.00000 0.01895 0.01895 2.03782 R5 2.65134 -0.01025 0.00000 -0.02253 -0.02260 2.62874 R6 2.75647 -0.01470 0.00000 -0.03879 -0.03865 2.71782 R7 2.75667 -0.01471 0.00000 -0.03884 -0.03869 2.71797 R8 2.07407 -0.00196 0.00000 -0.00567 -0.00567 2.06840 R9 2.07395 -0.00191 0.00000 -0.00553 -0.00553 2.06843 A1 2.38534 -0.00816 0.00000 -0.04587 -0.04580 2.33954 A2 1.96730 0.00580 0.00000 0.03851 0.03857 2.00587 A3 1.93055 0.00236 0.00000 0.00736 0.00723 1.93778 A4 2.38615 -0.00822 0.00000 -0.04626 -0.04620 2.33995 A5 1.93046 0.00234 0.00000 0.00726 0.00714 1.93760 A6 1.96658 0.00588 0.00000 0.03900 0.03906 2.00564 A7 1.85378 0.00454 0.00000 0.02786 0.02764 1.88142 A8 1.89241 0.00101 0.00000 0.01377 0.01321 1.90562 A9 1.89229 0.00102 0.00000 0.01392 0.01336 1.90565 A10 1.89222 0.00102 0.00000 0.01386 0.01330 1.90552 A11 1.89210 0.00104 0.00000 0.01404 0.01348 1.90558 A12 2.03310 -0.00754 0.00000 -0.07464 -0.07462 1.95849 A13 1.85496 -0.00461 0.00000 -0.02119 -0.02095 1.83401 A14 1.85503 -0.00464 0.00000 -0.02130 -0.02106 1.83397 D1 -0.00028 0.00000 0.00000 0.00006 0.00006 -0.00021 D2 3.14101 0.00002 0.00000 0.00048 0.00048 3.14149 D3 -3.14138 -0.00001 0.00000 -0.00027 -0.00026 3.14155 D4 -0.00009 0.00000 0.00000 0.00015 0.00016 0.00007 D5 -3.14093 0.00000 0.00000 -0.00029 -0.00029 -3.14122 D6 0.00030 0.00000 0.00000 -0.00007 -0.00006 0.00023 D7 -0.00016 -0.00001 0.00000 -0.00018 -0.00018 -0.00034 D8 3.14120 0.00000 0.00000 0.00012 0.00013 3.14134 D9 0.00034 0.00001 0.00000 0.00013 0.00014 0.00048 D10 2.03082 0.00403 0.00000 0.03735 0.03768 2.06850 D11 -2.02996 -0.00403 0.00000 -0.03735 -0.03769 -2.06764 D12 -0.00038 -0.00001 0.00000 -0.00005 -0.00005 -0.00044 D13 -2.03100 -0.00402 0.00000 -0.03719 -0.03753 -2.06853 D14 2.03003 0.00403 0.00000 0.03736 0.03769 2.06772 Item Value Threshold Converged? Maximum Force 0.020498 0.000450 NO RMS Force 0.006523 0.000300 NO Maximum Displacement 0.070417 0.001800 NO RMS Displacement 0.025576 0.001200 NO Predicted change in Energy=-2.793961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986142 -0.662611 -0.000065 2 1 0 1.761581 -1.411993 -0.000273 3 6 0 0.985574 0.663581 -0.000084 4 1 0 1.760058 1.413947 -0.000149 5 6 0 -1.160007 -0.000557 -0.000165 6 8 0 -0.313177 1.161905 0.000141 7 8 0 -0.311967 -1.162237 0.000084 8 1 0 -1.770641 -0.000949 0.908225 9 1 0 -1.770136 -0.000883 -0.908909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078369 0.000000 3 C 1.326192 2.215895 0.000000 4 H 2.216086 2.825940 1.078367 0.000000 5 C 2.245945 3.244662 2.246018 3.244627 0.000000 6 O 2.239885 3.305990 1.391072 2.088499 1.438207 7 O 1.390939 2.088535 2.239916 3.306057 1.438288 8 H 2.977018 3.910627 2.977137 3.910614 1.094552 9 H 2.976734 3.910227 2.976812 3.910224 1.094565 6 7 8 9 6 O 0.000000 7 O 2.324142 0.000000 8 H 2.073896 2.073894 0.000000 9 H 2.073928 2.073950 1.817133 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 -0.989754 -0.663112 0.000034 2 1 0 -1.764813 -1.412887 0.000242 3 6 0 -0.989859 0.663080 0.000053 4 1 0 -1.764724 1.413053 0.000118 5 6 0 1.156059 0.000031 0.000134 6 8 0 0.308639 1.162063 -0.000173 7 8 0 0.308609 -1.162079 -0.000116 8 1 0 1.766692 -0.000050 -0.908256 9 1 0 1.766188 0.000015 0.908877 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8930140 8.5023120 4.4747114 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 177.0022194775 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\mea15\Year 3\Transition state labs\Exercise 2\dienophileoptb3y.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000011 -0.000239 Ang= 0.03 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) = -267.109879821 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.002445810 -0.006109831 -0.000011994 2 1 0.002030353 0.002190839 0.000004363 3 6 -0.002563488 0.006139075 0.000003660 4 1 0.002049720 -0.002211026 0.000000017 5 6 0.008733001 -0.000010193 0.000014390 6 8 -0.000644998 -0.005515208 -0.000003049 7 8 -0.000696459 0.005516820 -0.000000981 8 1 -0.003233831 0.000001149 0.000232441 9 1 -0.003228488 -0.000001625 -0.000238847 ------------------------------------------------------------------- Cartesian Forces: Max 0.008733001 RMS 0.003130468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003648291 RMS 0.001557331 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 4.9356D-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 --- 0.01057 0.02036 0.02376 0.02619 0.07373 Eigenvalues --- 0.08616 0.11608 0.11962 0.14005 0.16000 Eigenvalues --- 0.22521 0.24555 0.33174 0.33958 0.34720 Eigenvalues --- 0.36265 0.37437 0.37999 0.42852 0.44587 Eigenvalues --- 0.56976 RFO step: Lambda=-3.92633467D-04 EMin= 1.05677156D-02 Quartic linear search produced a step of 0.22461. Iteration 1 RMS(Cart)= 0.01308662 RMS(Int)= 0.00016263 Iteration 2 RMS(Cart)= 0.00014603 RMS(Int)= 0.00006640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03782 -0.00006 0.00423 -0.00324 0.00099 2.03881 R2 2.50614 0.00121 -0.00823 0.00917 0.00089 2.50703 R3 2.62849 -0.00139 -0.00504 0.00015 -0.00490 2.62359 R4 2.03782 -0.00007 0.00426 -0.00327 0.00098 2.03880 R5 2.62874 -0.00143 -0.00508 0.00006 -0.00503 2.62371 R6 2.71782 -0.00293 -0.00868 -0.00428 -0.01293 2.70489 R7 2.71797 -0.00294 -0.00869 -0.00432 -0.01297 2.70500 R8 2.06840 0.00200 -0.00127 0.00811 0.00684 2.07524 R9 2.06843 0.00200 -0.00124 0.00809 0.00685 2.07528 A1 2.33954 -0.00245 -0.01029 -0.01315 -0.02342 2.31611 A2 2.00587 0.00363 0.00866 0.01883 0.02751 2.03338 A3 1.93778 -0.00118 0.00162 -0.00567 -0.00408 1.93369 A4 2.33995 -0.00249 -0.01038 -0.01337 -0.02373 2.31622 A5 1.93760 -0.00115 0.00160 -0.00552 -0.00395 1.93364 A6 2.00564 0.00365 0.00877 0.01889 0.02768 2.03332 A7 1.88142 -0.00049 0.00621 -0.00705 -0.00091 1.88051 A8 1.90562 0.00077 0.00297 0.00590 0.00871 1.91432 A9 1.90565 0.00077 0.00300 0.00581 0.00866 1.91431 A10 1.90552 0.00078 0.00299 0.00594 0.00877 1.91429 A11 1.90558 0.00077 0.00303 0.00579 0.00867 1.91425 A12 1.95849 -0.00253 -0.01676 -0.01614 -0.03288 1.92561 A13 1.83401 0.00141 -0.00470 0.00909 0.00446 1.83847 A14 1.83397 0.00142 -0.00473 0.00915 0.00449 1.83846 D1 -0.00021 0.00000 0.00001 0.00011 0.00013 -0.00009 D2 3.14149 0.00000 0.00011 0.00000 0.00011 -3.14159 D3 3.14155 0.00000 -0.00006 -0.00005 -0.00010 3.14145 D4 0.00007 0.00000 0.00003 -0.00016 -0.00012 -0.00005 D5 -3.14122 0.00000 -0.00007 0.00001 -0.00006 -3.14128 D6 0.00023 0.00000 -0.00001 0.00014 0.00012 0.00036 D7 -0.00034 0.00000 -0.00004 0.00011 0.00007 -0.00027 D8 3.14134 0.00000 0.00003 0.00002 0.00006 3.14139 D9 0.00048 0.00000 0.00003 -0.00002 0.00001 0.00048 D10 2.06850 0.00108 0.00846 0.00632 0.01489 2.08339 D11 -2.06764 -0.00107 -0.00846 -0.00615 -0.01472 -2.08236 D12 -0.00044 0.00000 -0.00001 -0.00006 -0.00008 -0.00051 D13 -2.06853 -0.00107 -0.00843 -0.00638 -0.01492 -2.08344 D14 2.06772 0.00107 0.00847 0.00608 0.01464 2.08237 Item Value Threshold Converged? Maximum Force 0.003648 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.033853 0.001800 NO RMS Displacement 0.013099 0.001200 NO Predicted change in Energy=-3.256686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984554 -0.662818 -0.000137 2 1 0 1.777767 -1.394132 -0.000296 3 6 0 0.983895 0.663846 -0.000089 4 1 0 1.776296 1.396033 -0.000125 5 6 0 -1.157666 -0.000569 -0.000127 6 8 0 -0.314360 1.155998 0.000148 7 8 0 -0.313125 -1.156305 0.000135 8 1 0 -1.785274 -0.000924 0.901032 9 1 0 -1.784660 -0.000927 -0.901736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078892 0.000000 3 C 1.326664 2.205789 0.000000 4 H 2.205838 2.790165 1.078887 0.000000 5 C 2.242249 3.249429 2.242260 3.249404 0.000000 6 O 2.235010 3.298508 1.388409 2.104391 1.431367 7 O 1.388345 2.104375 2.234997 3.298501 1.431425 8 H 2.986998 3.930481 2.987011 3.930440 1.098171 9 H 2.986558 3.929950 2.986601 3.929988 1.098189 6 7 8 9 6 O 0.000000 7 O 2.312303 0.000000 8 H 2.076932 2.076955 0.000000 9 H 2.076933 2.076941 1.802767 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 -0.988784 -0.663232 0.000112 2 1 0 -1.781698 -1.394870 0.000270 3 6 0 -0.988668 0.663432 0.000063 4 1 0 -1.781369 1.395294 0.000100 5 6 0 1.153164 -0.000106 0.000101 6 8 0 0.309385 1.156115 -0.000174 7 8 0 0.309097 -1.156188 -0.000161 8 1 0 1.780773 -0.000204 -0.901058 9 1 0 1.780159 -0.000207 0.901710 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813530 8.5830180 4.4918886 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 177.3274965632 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\mea15\Year 3\Transition state labs\Exercise 2\dienophileoptb3y.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000010 0.000056 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.110210991 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.000312989 -0.002670974 0.000000708 2 1 -0.000230752 0.000452349 0.000002224 3 6 -0.000352111 0.002685422 -0.000003007 4 1 -0.000225267 -0.000455943 -0.000001891 5 6 0.001496885 -0.000014447 -0.000007163 6 8 0.000090579 -0.000034625 0.000006745 7 8 0.000055585 0.000037265 0.000001381 8 1 -0.000259980 -0.000000660 0.000490331 9 1 -0.000261952 0.000001613 -0.000489327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685422 RMS 0.000815475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996443 RMS 0.000435816 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= 8.3007D-01 2.2143D-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 --- 0.01056 0.02034 0.02356 0.02606 0.07286 Eigenvalues --- 0.08705 0.11653 0.12009 0.13508 0.16000 Eigenvalues --- 0.22526 0.25233 0.32232 0.33958 0.34736 Eigenvalues --- 0.36255 0.37437 0.38086 0.42833 0.44210 Eigenvalues --- 0.58472 RFO step: Lambda=-1.68175051D-05 EMin= 1.05584264D-02 Quartic linear search produced a step of 0.04889. Iteration 1 RMS(Cart)= 0.00114210 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000130 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 2.03881 -0.00048 0.00005 -0.00121 -0.00116 2.03765 R2 2.50703 0.00200 0.00004 0.00362 0.00367 2.51070 R3 2.62359 -0.00059 -0.00024 -0.00131 -0.00155 2.62204 R4 2.03880 -0.00047 0.00005 -0.00121 -0.00116 2.03764 R5 2.62371 -0.00062 -0.00025 -0.00137 -0.00162 2.62209 R6 2.70489 -0.00012 -0.00063 -0.00055 -0.00118 2.70371 R7 2.70500 -0.00014 -0.00063 -0.00060 -0.00123 2.70377 R8 2.07524 0.00055 0.00033 0.00147 0.00180 2.07705 R9 2.07528 0.00055 0.00033 0.00147 0.00181 2.07708 A1 2.31611 -0.00013 -0.00115 -0.00094 -0.00209 2.31402 A2 2.03338 0.00023 0.00134 0.00066 0.00201 2.03539 A3 1.93369 -0.00010 -0.00020 0.00028 0.00008 1.93378 A4 2.31622 -0.00014 -0.00116 -0.00098 -0.00214 2.31408 A5 1.93364 -0.00010 -0.00019 0.00029 0.00009 1.93373 A6 2.03332 0.00024 0.00135 0.00070 0.00205 2.03537 A7 1.88051 0.00080 -0.00004 0.00313 0.00308 1.88359 A8 1.91432 -0.00022 0.00043 -0.00091 -0.00049 1.91383 A9 1.91431 -0.00022 0.00042 -0.00089 -0.00047 1.91384 A10 1.91429 -0.00022 0.00043 -0.00093 -0.00050 1.91379 A11 1.91425 -0.00021 0.00042 -0.00086 -0.00044 1.91381 A12 1.92561 0.00008 -0.00161 0.00051 -0.00110 1.92451 A13 1.83847 -0.00030 0.00022 -0.00184 -0.00162 1.83685 A14 1.83846 -0.00030 0.00022 -0.00185 -0.00163 1.83683 D1 -0.00009 0.00000 0.00001 0.00001 0.00002 -0.00007 D2 -3.14159 0.00000 0.00001 0.00009 0.00010 -3.14149 D3 3.14145 0.00000 -0.00001 0.00005 0.00004 3.14149 D4 -0.00005 0.00000 -0.00001 0.00013 0.00012 0.00007 D5 -3.14128 0.00000 0.00000 -0.00002 -0.00002 -3.14131 D6 0.00036 0.00000 0.00001 -0.00005 -0.00004 0.00031 D7 -0.00027 0.00000 0.00000 -0.00015 -0.00015 -0.00042 D8 3.14139 0.00000 0.00000 -0.00009 -0.00008 3.14131 D9 0.00048 0.00000 0.00000 0.00012 0.00012 0.00060 D10 2.08339 0.00009 0.00073 0.00033 0.00106 2.08445 D11 -2.08236 -0.00009 -0.00072 -0.00019 -0.00091 -2.08327 D12 -0.00051 0.00000 0.00000 -0.00005 -0.00005 -0.00057 D13 -2.08344 -0.00009 -0.00073 -0.00027 -0.00100 -2.08444 D14 2.08237 0.00009 0.00072 0.00024 0.00096 2.08332 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.003390 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-9.139223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983370 -0.663778 -0.000122 2 1 0 1.777662 -1.393010 -0.000255 3 6 0 0.982698 0.664826 -0.000118 4 1 0 1.776207 1.394906 -0.000192 5 6 0 -1.155872 -0.000578 -0.000134 6 8 0 -0.314715 1.156781 0.000229 7 8 0 -0.313497 -1.157090 0.000131 8 1 0 -1.784532 -0.000972 0.901456 9 1 0 -1.783895 -0.000884 -0.902190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078276 0.000000 3 C 1.328603 2.206050 0.000000 4 H 2.206076 2.787917 1.078274 0.000000 5 C 2.239685 3.247228 2.239697 3.247224 0.000000 6 O 2.235947 3.298405 1.387551 2.104438 1.430743 7 O 1.387523 2.104425 2.235955 3.298416 1.430774 8 H 2.985538 3.929387 2.985579 3.929416 1.099126 9 H 2.985115 3.928893 2.985120 3.928888 1.099145 6 7 8 9 6 O 0.000000 7 O 2.313871 0.000000 8 H 2.076768 2.076762 0.000000 9 H 2.076786 2.076793 1.803646 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 -0.664292 0.000108 2 1 0 -1.781664 -1.393929 0.000241 3 6 0 -0.987749 0.664312 0.000104 4 1 0 -1.781631 1.393988 0.000178 5 6 0 1.151160 -0.000001 0.000119 6 8 0 0.309412 1.156928 -0.000243 7 8 0 0.309374 -1.156942 -0.000146 8 1 0 1.779820 -0.000074 -0.901470 9 1 0 1.779183 0.000013 0.902176 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975198 8.5707662 4.4927838 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 177.3465337455 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. GSVD: received Info= 1 from GESDD. 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\mea15\Year 3\Transition state labs\Exercise 2\dienophileoptb3y.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000003 -0.000050 Ang= 0.01 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 8 cycles NFock= 8 Conv=0.60D-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 0.000108173 -0.000018277 -0.000006134 2 1 0.000018104 0.000047673 -0.000000218 3 6 0.000087501 0.000020196 0.000004626 4 1 0.000019896 -0.000049236 -0.000000305 5 6 -0.000696756 -0.000010053 0.000002626 6 8 0.000187431 -0.000157865 -0.000001358 7 8 0.000174770 0.000164746 0.000003100 8 1 0.000049361 0.000002450 0.000030514 9 1 0.000051520 0.000000367 -0.000032851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696756 RMS 0.000153480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367459 RMS 0.000102544 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=-9.14D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-03 DXNew= 8.3007D-01 2.4847D-02 Trust test= 8.31D-01 RLast= 8.28D-03 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01055 0.02035 0.02354 0.02605 0.07265 Eigenvalues --- 0.09040 0.11676 0.12033 0.12601 0.16000 Eigenvalues --- 0.22527 0.28194 0.33694 0.33958 0.35215 Eigenvalues --- 0.36260 0.37437 0.37640 0.42832 0.45204 Eigenvalues --- 0.57572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.89028701D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85641 0.14359 Iteration 1 RMS(Cart)= 0.00036537 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 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R2 2.51070 -0.00014 -0.00053 0.00036 -0.00016 2.51053 R3 2.62204 0.00008 0.00022 -0.00016 0.00006 2.62210 R4 2.03764 -0.00002 0.00017 -0.00023 -0.00007 2.03758 R5 2.62209 0.00007 0.00023 -0.00019 0.00004 2.62214 R6 2.70371 0.00014 0.00017 0.00018 0.00035 2.70406 R7 2.70377 0.00013 0.00018 0.00015 0.00033 2.70410 R8 2.07705 0.00000 -0.00026 0.00026 0.00000 2.07705 R9 2.07708 0.00000 -0.00026 0.00027 0.00001 2.07709 A1 2.31402 -0.00002 0.00030 -0.00039 -0.00009 2.31393 A2 2.03539 0.00008 -0.00029 0.00063 0.00034 2.03573 A3 1.93378 -0.00006 -0.00001 -0.00024 -0.00025 1.93353 A4 2.31408 -0.00002 0.00031 -0.00043 -0.00012 2.31396 A5 1.93373 -0.00005 -0.00001 -0.00021 -0.00023 1.93351 A6 2.03537 0.00008 -0.00029 0.00064 0.00034 2.03571 A7 1.88359 -0.00037 -0.00044 -0.00071 -0.00115 1.88244 A8 1.91383 0.00007 0.00007 0.00000 0.00007 1.91390 A9 1.91384 0.00008 0.00007 0.00000 0.00006 1.91390 A10 1.91379 0.00008 0.00007 0.00003 0.00010 1.91388 A11 1.91381 0.00008 0.00006 0.00000 0.00007 1.91388 A12 1.92451 0.00005 0.00016 0.00066 0.00082 1.92533 A13 1.83685 0.00024 0.00023 0.00058 0.00081 1.83766 A14 1.83683 0.00024 0.00023 0.00058 0.00082 1.83765 D1 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D2 -3.14149 0.00000 -0.00001 -0.00001 -0.00002 -3.14151 D3 3.14149 0.00000 -0.00001 -0.00003 -0.00003 3.14146 D4 0.00007 0.00000 -0.00002 -0.00008 -0.00010 -0.00003 D5 -3.14131 0.00000 0.00000 0.00005 0.00005 -3.14125 D6 0.00031 0.00000 0.00001 0.00011 0.00011 0.00043 D7 -0.00042 0.00000 0.00002 0.00001 0.00004 -0.00039 D8 3.14131 0.00000 0.00001 -0.00003 -0.00002 3.14129 D9 0.00060 0.00000 -0.00002 0.00005 0.00003 0.00064 D10 2.08445 -0.00008 -0.00015 -0.00034 -0.00049 2.08395 D11 -2.08327 0.00008 0.00013 0.00047 0.00060 -2.08267 D12 -0.00057 0.00000 0.00001 -0.00009 -0.00009 -0.00065 D13 -2.08444 0.00008 0.00014 0.00032 0.00046 -2.08398 D14 2.08332 -0.00008 -0.00014 -0.00052 -0.00065 2.08267 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.363537D-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(1,7) 1.3875 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3876 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.4307 -DE/DX = 0.0001 ! ! R7 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(5,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5838 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.619 -DE/DX = 0.0001 ! ! A3 A(3,1,7) 110.7972 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.5871 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.7948 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 116.6181 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 107.922 -DE/DX = -0.0004 ! ! A8 A(6,5,8) 109.6546 -DE/DX = 0.0001 ! ! A9 A(6,5,9) 109.6549 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 109.6519 -DE/DX = 0.0001 ! ! A11 A(7,5,9) 109.6532 -DE/DX = 0.0001 ! ! A12 A(8,5,9) 110.2666 -DE/DX = 0.0001 ! ! A13 A(3,6,5) 105.2435 -DE/DX = 0.0002 ! ! A14 A(1,7,5) 105.2425 -DE/DX = 0.0002 ! ! D1 D(2,1,3,4) -0.0039 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -179.9941 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 179.9942 -DE/DX = 0.0 ! ! D4 D(7,1,3,6) 0.004 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -179.9835 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) 0.018 -DE/DX = 0.0 ! ! D7 D(1,3,6,5) -0.0242 -DE/DX = 0.0 ! ! D8 D(4,3,6,5) 179.9838 -DE/DX = 0.0 ! ! D9 D(7,5,6,3) 0.0347 -DE/DX = 0.0 ! ! D10 D(8,5,6,3) 119.4301 -DE/DX = -0.0001 ! ! D11 D(9,5,6,3) -119.3625 -DE/DX = 0.0001 ! ! D12 D(6,5,7,1) -0.0325 -DE/DX = 0.0 ! ! D13 D(8,5,7,1) -119.4295 -DE/DX = 0.0001 ! ! D14 D(9,5,7,1) 119.3657 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983370 -0.663778 -0.000122 2 1 0 1.777662 -1.393010 -0.000255 3 6 0 0.982698 0.664826 -0.000118 4 1 0 1.776207 1.394906 -0.000192 5 6 0 -1.155872 -0.000578 -0.000134 6 8 0 -0.314715 1.156781 0.000229 7 8 0 -0.313497 -1.157090 0.000131 8 1 0 -1.784532 -0.000972 0.901456 9 1 0 -1.783895 -0.000884 -0.902190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078276 0.000000 3 C 1.328603 2.206050 0.000000 4 H 2.206076 2.787917 1.078274 0.000000 5 C 2.239685 3.247228 2.239697 3.247224 0.000000 6 O 2.235947 3.298405 1.387551 2.104438 1.430743 7 O 1.387523 2.104425 2.235955 3.298416 1.430774 8 H 2.985538 3.929387 2.985579 3.929416 1.099126 9 H 2.985115 3.928893 2.985120 3.928888 1.099145 6 7 8 9 6 O 0.000000 7 O 2.313871 0.000000 8 H 2.076768 2.076762 0.000000 9 H 2.076786 2.076793 1.803646 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 -0.664292 0.000108 2 1 0 -1.781664 -1.393929 0.000241 3 6 0 -0.987749 0.664312 0.000104 4 1 0 -1.781631 1.393988 0.000178 5 6 0 1.151160 -0.000001 0.000119 6 8 0 0.309412 1.156928 -0.000243 7 8 0 0.309374 -1.156942 -0.000146 8 1 0 1.779820 -0.000074 -0.901470 9 1 0 1.779183 0.000013 0.902176 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975198 8.5707662 4.4927838 ********************************************************************** 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 -0.64967 -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 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73094 Alpha virt. eigenvalues -- 2.73605 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 4.815469 0.372818 0.635539 -0.041708 -0.059904 -0.044222 2 H 0.372818 0.529377 -0.041710 0.000813 0.006326 0.002725 3 C 0.635539 -0.041710 4.815490 0.372818 -0.059905 0.249928 4 H -0.041708 0.000813 0.372818 0.529371 0.006326 -0.034932 5 C -0.059904 0.006326 -0.059905 0.006326 4.648228 0.263311 6 O -0.044222 0.002725 0.249928 -0.034932 0.263311 8.165639 7 O 0.249936 -0.034933 -0.044222 0.002725 0.263295 -0.040069 8 H 0.005250 -0.000162 0.005252 -0.000162 0.362044 -0.042472 9 H 0.005257 -0.000162 0.005255 -0.000162 0.362005 -0.042512 7 8 9 1 C 0.249936 0.005250 0.005257 2 H -0.034933 -0.000162 -0.000162 3 C -0.044222 0.005252 0.005255 4 H 0.002725 -0.000162 -0.000162 5 C 0.263295 0.362044 0.362005 6 O -0.040069 -0.042472 -0.042512 7 O 8.165647 -0.042470 -0.042512 8 H -0.042470 0.638840 -0.072934 9 H -0.042512 -0.072934 0.638999 Mulliken charges: 1 1 C 0.061564 2 H 0.164909 3 C 0.061554 4 H 0.164911 5 C 0.208273 6 O -0.477396 7 O -0.477396 8 H 0.146814 9 H 0.146767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226472 3 C 0.226465 5 C 0.501854 6 O -0.477396 7 O -0.477396 Electronic spatial extent (au): = 298.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0007 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= -0.0002 XZ= -0.0005 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0002 XZ= -0.0005 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5825 YYY= 0.0003 ZZZ= -0.0021 XYY= -6.3307 XXY= -0.0001 XXZ= -0.0007 XZZ= 3.4844 YZZ= -0.0001 YYZ= 0.0010 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9849 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= -0.0033 YYYX= -0.0006 YYYZ= 0.0019 ZZZX= 0.0036 ZZZY= 0.0019 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2129 XXYZ= 0.0004 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 1.773465337455D+02 E-N=-9.797046964428D+02 KE= 2.647843090160D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C3H4O2|MEA15|03-No v-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.9833702117,-0.6637775154,-0.0001 224937|H,1.7776622502,-1.3930098964,-0.0002547703|C,0.9826976309,0.664 825699,-0.0001180459|H,1.7762073312,1.3949062258,-0.0001919988|C,-1.15 58720638,-0.0005781175,-0.0001335455|O,-0.3147146405,1.1567808174,0.00 02290322|O,-0.3134968423,-1.1570896402,0.0001314998|H,-1.7845323895,-0 .0009718368,0.9014555851|H,-1.7838954878,-0.000883736,-0.9021902629||V ersion=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=5.971e-009|RMSF =1.535e-004|Dipole=0.2301284,0.0001185,-0.0002799|Quadrupole=3.4956481 ,-2.2962759,-1.1993722,0.0030659,-0.0003813,-0.0001094|PG=C01 [X(C3H4O 2)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 15:57:16 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\mea15\Year 3\Transition state labs\Exercise 2\dienophileoptb3y.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9833702117,-0.6637775154,-0.0001224937 H,0,1.7776622502,-1.3930098964,-0.0002547703 C,0,0.9826976309,0.664825699,-0.0001180459 H,0,1.7762073312,1.3949062258,-0.0001919988 C,0,-1.1558720638,-0.0005781175,-0.0001335455 O,0,-0.3147146405,1.1567808174,0.0002290322 O,0,-0.3134968423,-1.1570896402,0.0001314998 H,0,-1.7845323895,-0.0009718368,0.9014555851 H,0,-1.7838954878,-0.000883736,-0.9021902629 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(1,7) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3876 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4307 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.4308 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5838 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.619 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 110.7972 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 132.5871 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 110.7948 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 116.6181 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 107.922 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.6546 calculate D2E/DX2 analytically ! ! A9 A(6,5,9) 109.6549 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.6519 calculate D2E/DX2 analytically ! ! A11 A(7,5,9) 109.6532 calculate D2E/DX2 analytically ! ! A12 A(8,5,9) 110.2666 calculate D2E/DX2 analytically ! ! A13 A(3,6,5) 105.2435 calculate D2E/DX2 analytically ! ! A14 A(1,7,5) 105.2425 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0039 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -179.9941 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 179.9942 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,6) 0.004 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) -179.9835 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,5) 0.018 calculate D2E/DX2 analytically ! ! D7 D(1,3,6,5) -0.0242 calculate D2E/DX2 analytically ! ! D8 D(4,3,6,5) 179.9838 calculate D2E/DX2 analytically ! ! D9 D(7,5,6,3) 0.0347 calculate D2E/DX2 analytically ! ! D10 D(8,5,6,3) 119.4301 calculate D2E/DX2 analytically ! ! D11 D(9,5,6,3) -119.3625 calculate D2E/DX2 analytically ! ! D12 D(6,5,7,1) -0.0325 calculate D2E/DX2 analytically ! ! D13 D(8,5,7,1) -119.4295 calculate D2E/DX2 analytically ! ! D14 D(9,5,7,1) 119.3657 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 0.983370 -0.663778 -0.000122 2 1 0 1.777662 -1.393010 -0.000255 3 6 0 0.982698 0.664826 -0.000118 4 1 0 1.776207 1.394906 -0.000192 5 6 0 -1.155872 -0.000578 -0.000134 6 8 0 -0.314715 1.156781 0.000229 7 8 0 -0.313497 -1.157090 0.000131 8 1 0 -1.784532 -0.000972 0.901456 9 1 0 -1.783895 -0.000884 -0.902190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078276 0.000000 3 C 1.328603 2.206050 0.000000 4 H 2.206076 2.787917 1.078274 0.000000 5 C 2.239685 3.247228 2.239697 3.247224 0.000000 6 O 2.235947 3.298405 1.387551 2.104438 1.430743 7 O 1.387523 2.104425 2.235955 3.298416 1.430774 8 H 2.985538 3.929387 2.985579 3.929416 1.099126 9 H 2.985115 3.928893 2.985120 3.928888 1.099145 6 7 8 9 6 O 0.000000 7 O 2.313871 0.000000 8 H 2.076768 2.076762 0.000000 9 H 2.076786 2.076793 1.803646 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 -0.664292 0.000108 2 1 0 -1.781664 -1.393929 0.000241 3 6 0 -0.987749 0.664312 0.000104 4 1 0 -1.781631 1.393988 0.000178 5 6 0 1.151160 -0.000001 0.000119 6 8 0 0.309412 1.156928 -0.000243 7 8 0 0.309374 -1.156942 -0.000146 8 1 0 1.779820 -0.000074 -0.901470 9 1 0 1.779183 0.000013 0.902176 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975198 8.5707662 4.4927838 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 177.3465337455 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. GSVD: received Info= 1 from GESDD. 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\mea15\Year 3\Transition state labs\Exercise 2\dienophileoptb3y.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=0.85D-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. 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= 2.78D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 160 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 -0.64967 -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 1.45633 Alpha virt. eigenvalues -- 1.51159 1.57588 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67393 2.73094 Alpha virt. eigenvalues -- 2.73605 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 4.815468 0.372818 0.635539 -0.041708 -0.059904 -0.044222 2 H 0.372818 0.529377 -0.041710 0.000813 0.006326 0.002725 3 C 0.635539 -0.041710 4.815492 0.372818 -0.059905 0.249928 4 H -0.041708 0.000813 0.372818 0.529371 0.006326 -0.034932 5 C -0.059904 0.006326 -0.059905 0.006326 4.648228 0.263311 6 O -0.044222 0.002725 0.249928 -0.034932 0.263311 8.165639 7 O 0.249936 -0.034933 -0.044222 0.002725 0.263295 -0.040069 8 H 0.005250 -0.000162 0.005252 -0.000162 0.362044 -0.042472 9 H 0.005257 -0.000162 0.005255 -0.000162 0.362005 -0.042512 7 8 9 1 C 0.249936 0.005250 0.005257 2 H -0.034933 -0.000162 -0.000162 3 C -0.044222 0.005252 0.005255 4 H 0.002725 -0.000162 -0.000162 5 C 0.263295 0.362044 0.362005 6 O -0.040069 -0.042472 -0.042512 7 O 8.165646 -0.042470 -0.042512 8 H -0.042470 0.638840 -0.072934 9 H -0.042512 -0.072934 0.638999 Mulliken charges: 1 1 C 0.061564 2 H 0.164909 3 C 0.061553 4 H 0.164911 5 C 0.208274 6 O -0.477397 7 O -0.477395 8 H 0.146814 9 H 0.146767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226473 3 C 0.226464 5 C 0.501855 6 O -0.477397 7 O -0.477395 APT charges: 1 1 C 0.240999 2 H 0.082676 3 C 0.240953 4 H 0.082684 5 C 0.778163 6 O -0.631734 7 O -0.631730 8 H -0.080954 9 H -0.081057 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323675 3 C 0.323637 5 C 0.616152 6 O -0.631734 7 O -0.631730 Electronic spatial extent (au): = 298.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5849 Y= 0.0000 Z= 0.0007 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1250 YY= -30.9153 ZZ= -29.4399 XY= -0.0001 XZ= -0.0005 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0001 XZ= -0.0005 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5825 YYY= 0.0003 ZZZ= -0.0021 XYY= -6.3307 XXY= -0.0001 XXZ= -0.0007 XZZ= 3.4844 YZZ= -0.0001 YYZ= 0.0010 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9849 ZZZZ= -33.6552 XXXY= 0.0000 XXXZ= -0.0033 YYYX= -0.0006 YYYZ= 0.0019 ZZZX= 0.0036 ZZZY= 0.0019 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2129 XXYZ= 0.0004 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 1.773465337455D+02 E-N=-9.797046972666D+02 KE= 2.647843093951D+02 Exact polarizability: 40.348 0.000 37.587 -0.001 0.000 21.920 Approx polarizability: 51.772 -0.001 68.670 -0.002 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 --- -110.4733 -15.3745 -1.5032 0.0011 0.0012 0.0013 Low frequencies --- 10.3967 514.6139 712.6056 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548595 3.9425948 24.0039339 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 -- -110.4594 514.6138 712.6056 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3513 0.0000 55.1213 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 6 0.00 0.00 0.19 0.00 0.00 0.00 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 8 0.00 0.00 -0.19 0.00 0.00 -0.19 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 -- 726.1081 777.3084 888.3134 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7428 0.0000 9.2229 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 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 6 8 -0.01 0.45 0.00 0.00 0.00 0.01 -0.29 -0.16 0.00 7 8 -0.01 -0.45 0.00 0.00 0.00 -0.01 0.29 -0.16 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 -- 943.5039 1014.5064 1018.8792 Red. masses -- 3.3713 5.5107 5.6541 Frc consts -- 1.7682 3.3417 3.4583 IR Inten -- 105.1350 11.5105 8.7403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 0.34 0.04 0.00 -0.24 -0.01 0.00 2 1 -0.35 0.35 0.00 0.49 -0.12 0.00 -0.30 0.03 0.00 3 6 0.06 0.04 0.00 -0.35 0.04 0.00 -0.23 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 6 0.00 0.31 0.00 0.00 0.20 0.00 0.49 0.00 0.00 6 8 -0.01 -0.20 0.00 0.20 -0.08 0.00 -0.02 0.16 0.00 7 8 0.01 -0.20 0.00 -0.20 -0.08 0.00 -0.01 -0.16 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 -- 1130.7461 1153.4026 1204.0820 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8862 IR Inten -- 34.9349 10.8209 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 6 0.08 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 6 8 -0.09 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.03 7 8 -0.09 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 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 -- 1212.9359 1312.9067 1471.5172 Red. masses -- 2.4572 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7041 2.1017 9.0084 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 6 0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 6 8 -0.18 0.02 0.00 -0.02 0.03 0.00 0.05 0.02 0.00 7 8 -0.18 -0.02 0.00 0.02 0.03 0.00 -0.05 0.02 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 -- 1580.4874 1710.9978 3015.4228 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1935 5.6408 IR Inten -- 9.6756 33.6405 103.5432 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 6 0.09 0.00 0.00 -0.03 0.00 0.00 0.06 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 8 0.01 0.01 0.00 0.03 -0.04 0.00 0.00 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 -- 3051.9076 3302.3271 3327.8400 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5859 1.6365 1.4176 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 6 0.00 0.00 0.10 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 8 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 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 -- 202.83644 210.56941 401.69776 X 0.00008 1.00000 0.00005 Y 1.00000 -0.00008 0.00003 Z -0.00003 -0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89752 8.57077 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 1044.71 1118.37 1278.08 (Kelvin) 1357.49 1459.65 1465.94 1626.89 1659.49 1732.40 1745.14 1888.98 2117.18 2273.97 2461.74 4338.52 4391.01 4751.31 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 0.438192D-19 -19.358335 -44.574214 Total V=0 0.141877D+13 12.151912 27.980812 Vib (Bot) 0.389003D-31 -31.410047 -72.324306 Vib (Bot) 1 0.315206D+00 -0.501405 -1.154528 Vib (V=0) 0.125951D+01 0.100200 0.230720 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 0.468885D+05 4.671067 10.755529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108027 -0.000018411 -0.000006134 2 1 0.000018083 0.000047722 -0.000000218 3 6 0.000087654 0.000020112 0.000004626 4 1 0.000019931 -0.000049178 -0.000000305 5 6 -0.000696780 -0.000010197 0.000002626 6 8 0.000187274 -0.000157771 -0.000001358 7 8 0.000174905 0.000164849 0.000003100 8 1 0.000049373 0.000002479 0.000030505 9 1 0.000051532 0.000000396 -0.000032842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696780 RMS 0.000153483 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367458 RMS 0.000102544 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 0.42938 Eigenvalues --- 0.59312 Eigenvalue 1 is -1.39D-03 should be greater than 0.000000 Eigenvector: D9 D12 D11 D14 D10 1 0.36933 -0.36932 0.36920 -0.36918 0.36914 D13 D7 D6 D8 D5 1 -0.36913 -0.23244 0.23242 -0.18190 0.18188 Angle between quadratic step and forces= 44.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041521 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R2 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R3 2.62204 0.00007 0.00000 -0.00001 -0.00001 2.62203 R4 2.03764 -0.00002 0.00000 -0.00005 -0.00005 2.03759 R5 2.62209 0.00007 0.00000 -0.00006 -0.00006 2.62203 R6 2.70371 0.00014 0.00000 0.00050 0.00050 2.70421 R7 2.70377 0.00013 0.00000 0.00044 0.00044 2.70421 R8 2.07705 0.00000 0.00000 -0.00011 -0.00011 2.07693 R9 2.07708 0.00000 0.00000 -0.00007 -0.00007 2.07701 A1 2.31402 -0.00002 0.00000 -0.00016 -0.00016 2.31386 A2 2.03539 0.00008 0.00000 0.00037 0.00037 2.03575 A3 1.93378 -0.00006 0.00000 -0.00021 -0.00021 1.93357 A4 2.31408 -0.00002 0.00000 -0.00022 -0.00022 2.31386 A5 1.93373 -0.00005 0.00000 -0.00016 -0.00017 1.93357 A6 2.03537 0.00008 0.00000 0.00038 0.00038 2.03575 A7 1.88359 -0.00037 0.00000 -0.00117 -0.00117 1.88243 A8 1.91383 0.00007 0.00000 0.00001 0.00001 1.91384 A9 1.91384 0.00008 0.00000 0.00000 0.00000 1.91384 A10 1.91379 0.00008 0.00000 0.00006 0.00005 1.91384 A11 1.91381 0.00008 0.00000 0.00003 0.00003 1.91384 A12 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 A13 1.83685 0.00024 0.00000 0.00076 0.00076 1.83761 A14 1.83683 0.00024 0.00000 0.00078 0.00078 1.83761 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 -3.14149 0.00000 0.00000 0.00009 0.00009 -3.14140 D3 3.14149 0.00000 0.00000 -0.00009 -0.00009 3.14140 D4 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D5 -3.14131 0.00000 0.00000 0.00028 0.00028 -3.14103 D6 0.00031 0.00000 0.00000 0.00041 0.00041 0.00073 D7 -0.00042 0.00000 0.00000 -0.00030 -0.00030 -0.00073 D8 3.14131 0.00000 0.00000 -0.00029 -0.00029 3.14103 D9 0.00060 0.00000 0.00000 0.00055 0.00055 0.00115 D10 2.08445 -0.00008 0.00000 -0.00007 -0.00007 2.08438 D11 -2.08327 0.00008 0.00000 0.00120 0.00120 -2.08207 D12 -0.00057 0.00000 0.00000 -0.00059 -0.00059 -0.00115 D13 -2.08444 0.00008 0.00000 0.00006 0.00006 -2.08437 D14 2.08332 -0.00008 0.00000 -0.00125 -0.00125 2.08207 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-6.582705D-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(1,7) 1.3875 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3876 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.4307 -DE/DX = 0.0001 ! ! R7 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(5,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5838 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.619 -DE/DX = 0.0001 ! ! A3 A(3,1,7) 110.7972 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 132.5871 -DE/DX = 0.0 ! ! A5 A(1,3,6) 110.7948 -DE/DX = -0.0001 ! ! A6 A(4,3,6) 116.6181 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 107.922 -DE/DX = -0.0004 ! ! A8 A(6,5,8) 109.6546 -DE/DX = 0.0001 ! ! A9 A(6,5,9) 109.6549 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 109.6519 -DE/DX = 0.0001 ! ! A11 A(7,5,9) 109.6532 -DE/DX = 0.0001 ! ! A12 A(8,5,9) 110.2666 -DE/DX = 0.0001 ! ! A13 A(3,6,5) 105.2435 -DE/DX = 0.0002 ! ! A14 A(1,7,5) 105.2425 -DE/DX = 0.0002 ! ! D1 D(2,1,3,4) -0.0039 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -179.9941 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 179.9942 -DE/DX = 0.0 ! ! D4 D(7,1,3,6) 0.004 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) -179.9835 -DE/DX = 0.0 ! ! D6 D(3,1,7,5) 0.018 -DE/DX = 0.0 ! ! D7 D(1,3,6,5) -0.0242 -DE/DX = 0.0 ! ! D8 D(4,3,6,5) 179.9838 -DE/DX = 0.0 ! ! D9 D(7,5,6,3) 0.0347 -DE/DX = 0.0 ! ! D10 D(8,5,6,3) 119.4301 -DE/DX = -0.0001 ! ! D11 D(9,5,6,3) -119.3625 -DE/DX = 0.0001 ! ! D12 D(6,5,7,1) -0.0325 -DE/DX = 0.0 ! ! D13 D(8,5,7,1) -119.4295 -DE/DX = 0.0001 ! ! 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BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 15:58:26 2017.