Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8748. 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 06-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise2\Cyclohexadiene\bent612.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 -1.00597 0.67205 -0.00005 C -1.00491 -0.67355 0.00009 H -1.7398 1.44849 0.00175 H -1.73764 -1.45093 -0.00143 O 0.30849 -1.1663 0.00011 O 0.30667 1.16685 -0.00033 C 1.18318 0.00079 0.00006 H 1.76152 0.00115 -0.93254 H 1.76087 0.0012 0.93342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3456 estimate D2E/DX2 ! ! R2 R(1,3) 1.0684 estimate D2E/DX2 ! ! R3 R(1,6) 1.4028 estimate D2E/DX2 ! ! R4 R(2,4) 1.0683 estimate D2E/DX2 ! ! R5 R(2,5) 1.4028 estimate D2E/DX2 ! ! R6 R(5,7) 1.4585 estimate D2E/DX2 ! ! R7 R(6,7) 1.4588 estimate D2E/DX2 ! ! R8 R(7,8) 1.0974 estimate D2E/DX2 ! ! R9 R(7,9) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 136.6611 estimate D2E/DX2 ! ! A2 A(2,1,6) 110.609 estimate D2E/DX2 ! ! A3 A(3,1,6) 112.7297 estimate D2E/DX2 ! ! A4 A(1,2,4) 136.6486 estimate D2E/DX2 ! ! A5 A(1,2,5) 110.6099 estimate D2E/DX2 ! ! A6 A(4,2,5) 112.7414 estimate D2E/DX2 ! ! A7 A(2,5,7) 106.2852 estimate D2E/DX2 ! ! A8 A(1,6,7) 106.2777 estimate D2E/DX2 ! ! A9 A(5,7,6) 106.2182 estimate D2E/DX2 ! ! A10 A(5,7,8) 108.4434 estimate D2E/DX2 ! ! A11 A(5,7,9) 108.4147 estimate D2E/DX2 ! ! A12 A(6,7,8) 108.4322 estimate D2E/DX2 ! ! A13 A(6,7,9) 108.4304 estimate D2E/DX2 ! ! A14 A(8,7,9) 116.4403 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.271 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.855 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.865 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -0.0174 estimate D2E/DX2 ! ! D6 D(3,1,6,7) 179.8814 estimate D2E/DX2 ! ! D7 D(1,2,5,7) 0.0034 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.9096 estimate D2E/DX2 ! ! D9 D(2,5,7,6) -0.0137 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -116.3807 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 116.3372 estimate D2E/DX2 ! ! D12 D(1,6,7,5) 0.0187 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 116.3932 estimate D2E/DX2 ! ! D14 D(1,6,7,9) -116.3216 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 -1.005966 0.672047 -0.000047 2 6 0 -1.004908 -0.673549 0.000088 3 1 0 -1.739796 1.448490 0.001747 4 1 0 -1.737635 -1.450930 -0.001431 5 8 0 0.308487 -1.166303 0.000109 6 8 0 0.306666 1.166847 -0.000331 7 6 0 1.183177 0.000791 0.000055 8 1 0 1.761517 0.001154 -0.932536 9 1 0 1.760870 0.001200 0.933421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345596 0.000000 3 H 1.068351 2.245688 0.000000 4 H 2.245523 1.068275 2.899423 0.000000 5 O 2.259937 1.402788 3.321537 2.065824 0.000000 6 O 1.402794 2.259930 2.065753 3.321434 2.333151 7 C 2.289745 2.289640 3.261841 3.261693 1.458489 8 H 2.996430 2.996351 3.902161 3.901227 2.084245 9 H 2.996127 2.995985 3.900939 3.901560 2.084119 6 7 8 9 6 O 0.000000 7 C 1.458752 0.000000 8 H 2.084331 1.097362 0.000000 9 H 2.084547 1.097680 1.865957 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 1.005965 -0.672049 -0.000047 2 6 0 1.004909 0.673547 0.000088 3 1 0 1.739794 -1.448493 0.001747 4 1 0 1.737637 1.450927 -0.001431 5 8 0 -0.308485 1.166304 0.000109 6 8 0 -0.306668 -1.166846 -0.000331 7 6 0 -1.183177 -0.000789 0.000055 8 1 0 -1.761517 -0.001151 -0.932536 9 1 0 -1.760870 -0.001197 0.933421 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6854033 8.3686679 4.3920209 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 175.3588047219 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) = -267.106662879 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 -- -19.17364 -19.17362 -10.29571 -10.23690 -10.23610 Alpha occ. eigenvalues -- -1.09080 -1.00146 -0.76509 -0.64611 -0.61216 Alpha occ. eigenvalues -- -0.53391 -0.50152 -0.44692 -0.43649 -0.38897 Alpha occ. eigenvalues -- -0.35565 -0.34936 -0.34080 -0.19196 Alpha virt. eigenvalues -- 0.03768 0.10294 0.11419 0.12130 0.14658 Alpha virt. eigenvalues -- 0.15797 0.16653 0.17933 0.32458 0.38304 Alpha virt. eigenvalues -- 0.48029 0.51553 0.52295 0.53607 0.58380 Alpha virt. eigenvalues -- 0.59643 0.62277 0.68268 0.73439 0.81352 Alpha virt. eigenvalues -- 0.82000 0.83612 0.87422 0.89750 0.96952 Alpha virt. eigenvalues -- 0.99001 1.02678 1.05115 1.06926 1.14506 Alpha virt. eigenvalues -- 1.20202 1.36125 1.39300 1.41130 1.45092 Alpha virt. eigenvalues -- 1.53326 1.57860 1.67372 1.71415 1.86927 Alpha virt. eigenvalues -- 1.90652 1.90917 1.93917 1.99377 2.03617 Alpha virt. eigenvalues -- 2.17786 2.17856 2.18713 2.21503 2.34548 Alpha virt. eigenvalues -- 2.38439 2.52199 2.52892 2.67722 2.70618 Alpha virt. eigenvalues -- 2.73188 2.82464 2.87595 3.08711 3.91604 Alpha virt. eigenvalues -- 3.97645 4.13497 4.29649 4.34971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821812 0.621778 0.373810 -0.039758 -0.041516 0.246141 2 C 0.621778 4.821855 -0.039750 0.373815 0.246159 -0.041525 3 H 0.373810 -0.039750 0.528699 0.000583 0.002622 -0.037288 4 H -0.039758 0.373815 0.000583 0.528708 -0.037285 0.002623 5 O -0.041516 0.246159 0.002622 -0.037285 8.187719 -0.038951 6 O 0.246141 -0.041525 -0.037288 0.002623 -0.038951 8.187810 7 C -0.055761 -0.055773 0.006292 0.006293 0.253449 0.253400 8 H 0.005000 0.005038 -0.000177 -0.000175 -0.041486 -0.041488 9 H 0.005045 0.005009 -0.000175 -0.000177 -0.041557 -0.041510 7 8 9 1 C -0.055761 0.005000 0.005045 2 C -0.055773 0.005038 0.005009 3 H 0.006292 -0.000177 -0.000175 4 H 0.006293 -0.000175 -0.000177 5 O 0.253449 -0.041486 -0.041557 6 O 0.253400 -0.041488 -0.041510 7 C 4.663692 0.360195 0.360176 8 H 0.360195 0.617837 -0.061157 9 H 0.360176 -0.061157 0.618035 Mulliken charges: 1 1 C 0.063449 2 C 0.063396 3 H 0.165384 4 H 0.165373 5 O -0.489153 6 O -0.489212 7 C 0.208036 8 H 0.156415 9 H 0.156312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228833 2 C 0.228770 5 O -0.489153 6 O -0.489212 7 C 0.520763 Electronic spatial extent (au): = 302.7846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4473 Y= 0.0008 Z= 0.0003 Tot= 0.4473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0975 YY= -30.8897 ZZ= -29.3197 XY= 0.0050 XZ= 0.0013 YZ= -0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6715 YY= -3.1207 ZZ= -1.5507 XY= 0.0050 XZ= 0.0013 YZ= -0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4890 YYY= 0.0154 ZZZ= -0.0011 XYY= 6.8235 XXY= -0.0118 XXZ= -0.0019 XZZ= -3.9290 YZZ= -0.0025 YYZ= 0.0008 XYZ= -0.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.3766 YYYY= -158.7089 ZZZZ= -33.6635 XXXY= -0.0176 XXXZ= 0.0102 YYYX= 0.0140 YYYZ= -0.0132 ZZZX= 0.0012 ZZZY= -0.0017 XXYY= -47.7133 XXZZ= -36.4977 YYZZ= -32.9658 XXYZ= -0.0159 YYXZ= 0.0015 ZZXY= -0.0015 N-N= 1.753588047219D+02 E-N=-9.757202940636D+02 KE= 2.646223840220D+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 0.019653724 -0.017830484 0.000055368 2 6 0.019611826 0.017918502 -0.000046243 3 1 -0.009950283 0.000490508 -0.000055004 4 1 -0.009972047 -0.000561774 0.000051353 5 8 0.002184309 0.012525042 -0.000070752 6 8 0.002275129 -0.012605051 0.000027305 7 6 -0.034611910 0.000027759 0.000205916 8 1 0.005439344 0.000007746 0.005519094 9 1 0.005369908 0.000027750 -0.005687036 ------------------------------------------------------------------- Cartesian Forces: Max 0.034611910 RMS 0.010977889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020498378 RMS 0.006505169 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 --- 0.01063 0.02021 0.02410 0.02641 0.07752 Eigenvalues --- 0.10076 0.11302 0.11676 0.16000 0.16000 Eigenvalues --- 0.22531 0.23575 0.33940 0.33976 0.35172 Eigenvalues --- 0.36257 0.37439 0.37449 0.42891 0.44664 Eigenvalues --- 0.53509 RFO step: Lambda=-5.37594014D-03 EMin= 1.06308757D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02504005 RMS(Int)= 0.00067373 Iteration 2 RMS(Cart)= 0.00063644 RMS(Int)= 0.00022996 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00022996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54281 -0.02050 0.00000 -0.03646 -0.03664 2.50617 R2 2.01889 0.00719 0.00000 0.01894 0.01894 2.03783 R3 2.65090 -0.01016 0.00000 -0.02231 -0.02238 2.62852 R4 2.01875 0.00725 0.00000 0.01908 0.01908 2.03783 R5 2.65088 -0.01016 0.00000 -0.02232 -0.02238 2.62850 R6 2.75615 -0.01462 0.00000 -0.03857 -0.03843 2.71772 R7 2.75664 -0.01473 0.00000 -0.03888 -0.03874 2.71790 R8 2.07371 -0.00182 0.00000 -0.00528 -0.00528 2.06843 R9 2.07431 -0.00201 0.00000 -0.00583 -0.00583 2.06849 A1 2.38519 -0.00814 0.00000 -0.04576 -0.04570 2.33949 A2 1.93049 0.00236 0.00000 0.00735 0.00723 1.93772 A3 1.96750 0.00578 0.00000 0.03841 0.03847 2.00598 A4 2.38497 -0.00811 0.00000 -0.04557 -0.04551 2.33946 A5 1.93051 0.00235 0.00000 0.00727 0.00715 1.93765 A6 1.96771 0.00576 0.00000 0.03830 0.03837 2.00607 A7 1.85503 -0.00463 0.00000 -0.02125 -0.02101 1.83401 A8 1.85490 -0.00462 0.00000 -0.02121 -0.02097 1.83392 A9 1.85386 0.00454 0.00000 0.02783 0.02761 1.88147 A10 1.89269 0.00099 0.00000 0.01362 0.01306 1.90576 A11 1.89219 0.00103 0.00000 0.01407 0.01351 1.90570 A12 1.89250 0.00098 0.00000 0.01353 0.01298 1.90548 A13 1.89247 0.00100 0.00000 0.01374 0.01318 1.90564 A14 2.03227 -0.00747 0.00000 -0.07406 -0.07404 1.95823 D1 0.00473 -0.00005 0.00000 -0.00140 -0.00140 0.00333 D2 -3.13906 -0.00004 0.00000 -0.00126 -0.00125 -3.14031 D3 -3.13924 -0.00003 0.00000 -0.00096 -0.00096 -3.14020 D4 0.00016 -0.00002 0.00000 -0.00081 -0.00081 -0.00066 D5 -0.00030 0.00001 0.00000 0.00051 0.00050 0.00020 D6 3.13952 0.00001 0.00000 0.00073 0.00073 3.14026 D7 0.00006 0.00002 0.00000 0.00076 0.00076 0.00082 D8 3.14001 0.00001 0.00000 0.00076 0.00077 3.14078 D9 -0.00024 -0.00002 0.00000 -0.00043 -0.00043 -0.00067 D10 -2.03123 -0.00399 0.00000 -0.03720 -0.03753 -2.06875 D11 2.03047 0.00399 0.00000 0.03678 0.03711 2.06758 D12 0.00033 0.00001 0.00000 -0.00003 -0.00002 0.00031 D13 2.03144 0.00398 0.00000 0.03680 0.03713 2.06857 D14 -2.03019 -0.00402 0.00000 -0.03746 -0.03779 -2.06798 Item Value Threshold Converged? Maximum Force 0.020498 0.000450 NO RMS Force 0.006505 0.000300 NO Maximum Displacement 0.069903 0.001800 NO RMS Displacement 0.025390 0.001200 NO Predicted change in Energy=-2.767809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986278 0.662364 -0.000061 2 6 0 -0.985344 -0.663844 0.000171 3 1 0 -1.761958 1.411499 0.001159 4 1 0 -1.759996 -1.414046 -0.000929 5 8 0 0.313395 -1.161839 -0.000345 6 8 0 0.311736 1.162271 0.000100 7 6 0 1.159946 0.000761 0.000190 8 1 0 1.770734 0.001535 -0.908111 9 1 0 1.770177 0.001046 0.908902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326209 0.000000 3 H 1.078371 2.215893 0.000000 4 H 2.215879 1.078373 2.825547 0.000000 5 O 2.239836 1.390943 3.305928 2.088674 0.000000 6 O 1.390952 2.239892 2.088617 3.305977 2.324111 7 C 2.245884 2.245879 3.244643 3.244648 1.438154 8 H 2.976972 2.977192 3.910841 3.910614 2.073961 9 H 2.976844 2.976705 3.910160 3.910550 2.073945 6 7 8 9 6 O 0.000000 7 C 1.438251 0.000000 8 H 2.073844 1.094566 0.000000 9 H 2.073986 1.094596 1.817014 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 0.989701 -0.663167 -0.000197 2 6 0 0.989814 0.663042 0.000295 3 1 0 1.764789 -1.412914 0.000890 4 1 0 1.765058 1.412632 -0.000645 5 8 0 -0.308532 1.162061 -0.000146 6 8 0 -0.308707 -1.162050 -0.000156 7 6 0 -1.156000 0.000130 0.000148 8 1 0 -1.766773 0.000016 -0.908164 9 1 0 -1.766247 0.000149 0.908850 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8934263 8.5026289 4.4748865 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 177.0057212814 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\bent612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000003 0.000409 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -267.109885275 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002455027 0.006093490 0.000096029 2 6 0.002457998 -0.006062841 -0.000093864 3 1 -0.002021975 -0.002187518 -0.000040017 4 1 -0.002016579 0.002180587 0.000039753 5 8 0.000681693 0.005459838 0.000005616 6 8 0.000679958 -0.005505858 0.000001479 7 6 -0.008656082 0.000037483 -0.000007918 8 1 0.003216151 -0.000016779 -0.000239835 9 1 0.003203811 0.000001599 0.000238756 ------------------------------------------------------------------- Cartesian Forces: Max 0.008656082 RMS 0.003105416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003621436 RMS 0.001545604 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= -3.22D-03 DEPred=-2.77D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9057D-01 Trust test= 1.16D+00 RLast= 1.64D-01 DXMaxT set to 4.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01058 0.02037 0.02376 0.02619 0.07373 Eigenvalues --- 0.08621 0.11609 0.11963 0.14016 0.16000 Eigenvalues --- 0.22521 0.24563 0.33174 0.33958 0.34721 Eigenvalues --- 0.36276 0.37444 0.38014 0.42871 0.44621 Eigenvalues --- 0.56968 RFO step: Lambda=-3.89095030D-04 EMin= 1.05804979D-02 Quartic linear search produced a step of 0.22193. Iteration 1 RMS(Cart)= 0.01297018 RMS(Int)= 0.00015962 Iteration 2 RMS(Cart)= 0.00014313 RMS(Int)= 0.00006526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50617 0.00120 -0.00813 0.00904 0.00086 2.50703 R2 2.03783 -0.00007 0.00420 -0.00321 0.00099 2.03881 R3 2.62852 -0.00138 -0.00497 0.00010 -0.00489 2.62363 R4 2.03783 -0.00007 0.00423 -0.00325 0.00099 2.03882 R5 2.62850 -0.00137 -0.00497 0.00014 -0.00484 2.62366 R6 2.71772 -0.00290 -0.00853 -0.00432 -0.01281 2.70491 R7 2.71790 -0.00292 -0.00860 -0.00434 -0.01290 2.70501 R8 2.06843 0.00199 -0.00117 0.00800 0.00683 2.07526 R9 2.06849 0.00198 -0.00129 0.00806 0.00677 2.07526 A1 2.33949 -0.00245 -0.01014 -0.01321 -0.02333 2.31616 A2 1.93772 -0.00117 0.00160 -0.00562 -0.00405 1.93367 A3 2.00598 0.00362 0.00854 0.01883 0.02738 2.03336 A4 2.33946 -0.00245 -0.01010 -0.01321 -0.02330 2.31616 A5 1.93765 -0.00116 0.00159 -0.00552 -0.00397 1.93368 A6 2.00607 0.00361 0.00851 0.01874 0.02727 2.03334 A7 1.83401 0.00141 -0.00466 0.00904 0.00444 1.83846 A8 1.83392 0.00143 -0.00465 0.00912 0.00453 1.83845 A9 1.88147 -0.00050 0.00613 -0.00701 -0.00095 1.88052 A10 1.90576 0.00076 0.00290 0.00576 0.00850 1.91426 A11 1.90570 0.00077 0.00300 0.00575 0.00860 1.91430 A12 1.90548 0.00079 0.00288 0.00613 0.00886 1.91434 A13 1.90564 0.00077 0.00292 0.00581 0.00858 1.91422 A14 1.95823 -0.00251 -0.01643 -0.01618 -0.03258 1.92565 D1 0.00333 -0.00004 -0.00031 -0.00147 -0.00177 0.00156 D2 -3.14031 -0.00001 -0.00028 -0.00022 -0.00049 -3.14081 D3 -3.14020 -0.00001 -0.00021 -0.00025 -0.00045 -3.14065 D4 -0.00066 0.00002 -0.00018 0.00100 0.00082 0.00017 D5 0.00020 -0.00001 0.00011 -0.00076 -0.00066 -0.00046 D6 3.14026 0.00001 0.00016 0.00018 0.00037 3.14063 D7 0.00082 -0.00001 0.00017 -0.00078 -0.00062 0.00020 D8 3.14078 0.00000 0.00017 0.00017 0.00037 3.14115 D9 -0.00067 0.00001 -0.00010 0.00029 0.00020 -0.00047 D10 -2.06875 -0.00107 -0.00833 -0.00623 -0.01465 -2.08341 D11 2.06758 0.00106 0.00824 0.00642 0.01476 2.08234 D12 0.00031 0.00000 0.00000 0.00026 0.00026 0.00057 D13 2.06857 0.00106 0.00824 0.00654 0.01488 2.08345 D14 -2.06798 -0.00106 -0.00839 -0.00583 -0.01432 -2.08230 Item Value Threshold Converged? Maximum Force 0.003621 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.033460 0.001800 NO RMS Displacement 0.012982 0.001200 NO Predicted change in Energy=-3.200083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984715 0.662622 0.000248 2 6 0 -0.983752 -0.664042 -0.000110 3 1 0 -1.778062 1.393793 0.001137 4 1 0 -1.776037 -1.396366 -0.000854 5 8 0 0.314568 -1.155940 -0.000358 6 8 0 0.312886 1.156378 0.000048 7 6 0 1.157652 0.000802 0.000153 8 1 0 1.785300 0.001357 -0.900990 9 1 0 1.784572 0.001144 0.901800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326664 0.000000 3 H 1.078894 2.205813 0.000000 4 H 2.205816 1.078896 2.790161 0.000000 5 O 2.235018 1.388381 3.298521 2.104385 0.000000 6 O 1.388367 2.234994 2.104384 3.298500 2.312318 7 C 2.242263 2.242238 3.249437 3.249402 1.431378 8 H 2.987052 2.986970 3.930681 3.930267 2.076903 9 H 2.986519 2.986559 3.929761 3.930109 2.076931 6 7 8 9 6 O 0.000000 7 C 1.431427 0.000000 8 H 2.077003 1.098180 0.000000 9 H 2.076916 1.098178 1.802790 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 0.988832 -0.663181 0.000053 2 6 0 0.988610 0.663483 0.000051 3 1 0 1.781771 -1.394795 0.000741 4 1 0 1.781304 1.395365 -0.000502 5 8 0 -0.309436 1.156106 -0.000055 6 8 0 -0.309044 -1.156213 -0.000270 7 6 0 -1.153165 -0.000166 0.000152 8 1 0 -1.780819 -0.000129 -0.900986 9 1 0 -1.780078 -0.000399 0.901804 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8813983 8.5829333 4.4918803 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 177.3273064820 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\bent612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000005 -0.000118 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) = -267.110210964 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 0.000328161 0.002676101 0.000016805 2 6 0.000325850 -0.002686330 -0.000014685 3 1 0.000230752 -0.000455899 -0.000025899 4 1 0.000230683 0.000457354 0.000025658 5 8 -0.000081666 0.000036015 -0.000020906 6 8 -0.000059142 -0.000043971 0.000011201 7 6 -0.001501407 0.000011596 -0.000001161 8 1 0.000258114 0.000010349 -0.000483264 9 1 0.000268655 -0.000005214 0.000492250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002686330 RMS 0.000816500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995962 RMS 0.000435645 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= -3.26D-04 DEPred=-3.20D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 8.2504D-01 2.1944D-01 Trust test= 1.02D+00 RLast= 7.31D-02 DXMaxT set to 4.91D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01057 0.02035 0.02356 0.02606 0.07287 Eigenvalues --- 0.08700 0.11653 0.12010 0.13517 0.16000 Eigenvalues --- 0.22526 0.25255 0.32220 0.33958 0.34736 Eigenvalues --- 0.36266 0.37444 0.38102 0.42852 0.44248 Eigenvalues --- 0.58484 RFO step: Lambda=-1.68567581D-05 EMin= 1.05713494D-02 Quartic linear search produced a step of 0.04946. Iteration 1 RMS(Cart)= 0.00116519 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50703 0.00200 0.00004 0.00362 0.00367 2.51070 R2 2.03881 -0.00048 0.00005 -0.00122 -0.00117 2.03765 R3 2.62363 -0.00060 -0.00024 -0.00133 -0.00157 2.62206 R4 2.03882 -0.00048 0.00005 -0.00122 -0.00117 2.03765 R5 2.62366 -0.00061 -0.00024 -0.00135 -0.00159 2.62207 R6 2.70491 -0.00012 -0.00063 -0.00055 -0.00118 2.70373 R7 2.70501 -0.00015 -0.00064 -0.00062 -0.00125 2.70375 R8 2.07526 0.00054 0.00034 0.00145 0.00179 2.07705 R9 2.07526 0.00056 0.00033 0.00149 0.00183 2.07708 A1 2.31616 -0.00013 -0.00115 -0.00097 -0.00213 2.31403 A2 1.93367 -0.00010 -0.00020 0.00030 0.00010 1.93377 A3 2.03336 0.00023 0.00135 0.00067 0.00203 2.03539 A4 2.31616 -0.00013 -0.00115 -0.00095 -0.00211 2.31406 A5 1.93368 -0.00011 -0.00020 0.00025 0.00006 1.93374 A6 2.03334 0.00024 0.00135 0.00070 0.00205 2.03539 A7 1.83846 -0.00030 0.00022 -0.00183 -0.00161 1.83685 A8 1.83845 -0.00030 0.00022 -0.00185 -0.00162 1.83683 A9 1.88052 0.00080 -0.00005 0.00312 0.00307 1.88359 A10 1.91426 -0.00021 0.00042 -0.00083 -0.00041 1.91385 A11 1.91430 -0.00022 0.00043 -0.00090 -0.00048 1.91382 A12 1.91434 -0.00023 0.00044 -0.00101 -0.00057 1.91377 A13 1.91422 -0.00021 0.00042 -0.00081 -0.00039 1.91383 A14 1.92565 0.00007 -0.00161 0.00047 -0.00114 1.92451 D1 0.00156 -0.00001 -0.00009 -0.00053 -0.00062 0.00094 D2 -3.14081 -0.00002 -0.00002 -0.00063 -0.00065 -3.14146 D3 -3.14065 -0.00001 -0.00002 -0.00058 -0.00060 -3.14125 D4 0.00017 -0.00001 0.00004 -0.00068 -0.00064 -0.00047 D5 -0.00046 0.00001 -0.00003 0.00047 0.00044 -0.00002 D6 3.14063 0.00001 0.00002 0.00043 0.00045 3.14108 D7 0.00020 0.00001 -0.00003 0.00058 0.00055 0.00075 D8 3.14115 0.00001 0.00002 0.00050 0.00052 -3.14151 D9 -0.00047 -0.00001 0.00001 -0.00028 -0.00027 -0.00074 D10 -2.08341 -0.00009 -0.00072 -0.00043 -0.00116 -2.08457 D11 2.08234 0.00009 0.00073 0.00008 0.00081 2.08315 D12 0.00057 0.00000 0.00001 -0.00010 -0.00009 0.00048 D13 2.08345 0.00009 0.00074 0.00017 0.00091 2.08436 D14 -2.08230 -0.00009 -0.00071 -0.00040 -0.00111 -2.08340 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.003393 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-9.162952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983519 0.663581 0.000179 2 6 0 -0.982583 -0.665022 -0.000033 3 1 0 -1.777950 1.392661 0.000751 4 1 0 -1.775967 -1.395242 -0.000443 5 8 0 0.314913 -1.156723 -0.000683 6 8 0 0.313264 1.157146 0.000293 7 6 0 1.155857 0.000804 0.000163 8 1 0 1.784559 0.001682 -0.901398 9 1 0 1.783839 0.000861 0.902247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 H 1.078276 2.206053 0.000000 4 H 2.206065 1.078277 2.787904 0.000000 5 O 2.235941 1.387539 3.298399 2.104441 0.000000 6 O 1.387535 2.235959 2.104435 3.298419 2.313870 7 C 2.239688 2.239698 3.247228 3.247235 1.430754 8 H 2.985499 2.985636 3.929397 3.929435 2.076788 9 H 2.985163 2.985062 3.928886 3.928890 2.076783 6 7 8 9 6 O 0.000000 7 C 1.430765 0.000000 8 H 2.076740 1.099126 0.000000 9 H 2.076801 1.099144 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 0.987706 -0.664351 -0.000078 2 6 0 0.987788 0.664252 0.000206 3 1 0 1.781577 -1.394040 0.000212 4 1 0 1.781732 1.393864 0.000058 5 8 0 -0.309330 1.156948 -0.000245 6 8 0 -0.309456 -1.156921 -0.000132 7 6 0 -1.151162 0.000066 0.000180 8 1 0 -1.779875 0.000006 -0.901373 9 1 0 -1.779133 0.000154 0.902272 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975008 8.5707785 4.4927823 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 177.3465001211 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\bent612.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000000 0.000106 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) = -267.110218576 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102289 0.000021214 0.000045099 2 6 -0.000094272 -0.000016798 -0.000043465 3 1 -0.000018055 -0.000047562 -0.000007266 4 1 -0.000017681 0.000048787 0.000007748 5 8 -0.000179043 0.000156932 0.000011671 6 8 -0.000182700 -0.000164247 -0.000012463 7 6 0.000695158 0.000006414 -0.000005350 8 1 -0.000049516 -0.000007993 -0.000029814 9 1 -0.000051603 0.000003253 0.000033840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695158 RMS 0.000153631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366317 RMS 0.000102310 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=-9.16D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-03 DXNew= 8.2504D-01 2.5357D-02 Trust test= 8.31D-01 RLast= 8.45D-03 DXMaxT set to 4.91D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01057 0.02040 0.02355 0.02601 0.07265 Eigenvalues --- 0.09040 0.11676 0.12035 0.12623 0.16000 Eigenvalues --- 0.22527 0.28180 0.33677 0.33959 0.35213 Eigenvalues --- 0.36271 0.37444 0.37645 0.42853 0.45230 Eigenvalues --- 0.57552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.88978420D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85622 0.14378 Iteration 1 RMS(Cart)= 0.00038035 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 -0.00053 0.00037 -0.00016 2.51054 R2 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R3 2.62206 0.00007 0.00023 -0.00017 0.00005 2.62211 R4 2.03765 -0.00002 0.00017 -0.00024 -0.00007 2.03758 R5 2.62207 0.00007 0.00023 -0.00017 0.00005 2.62212 R6 2.70373 0.00013 0.00017 0.00017 0.00034 2.70407 R7 2.70375 0.00013 0.00018 0.00016 0.00034 2.70409 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 2.31403 -0.00002 0.00031 -0.00040 -0.00009 2.31394 A2 1.93377 -0.00006 -0.00001 -0.00023 -0.00025 1.93352 A3 2.03539 0.00008 -0.00029 0.00063 0.00034 2.03573 A4 2.31406 -0.00002 0.00030 -0.00041 -0.00011 2.31395 A5 1.93374 -0.00005 -0.00001 -0.00022 -0.00022 1.93352 A6 2.03539 0.00008 -0.00029 0.00063 0.00033 2.03572 A7 1.83685 0.00024 0.00023 0.00057 0.00080 1.83765 A8 1.83683 0.00024 0.00023 0.00058 0.00082 1.83765 A9 1.88359 -0.00037 -0.00044 -0.00071 -0.00115 1.88244 A10 1.91385 0.00007 0.00006 -0.00003 0.00003 1.91388 A11 1.91382 0.00008 0.00007 0.00002 0.00009 1.91391 A12 1.91377 0.00009 0.00008 0.00005 0.00014 1.91390 A13 1.91383 0.00007 0.00006 -0.00002 0.00004 1.91387 A14 1.92451 0.00005 0.00016 0.00065 0.00082 1.92533 D1 0.00094 -0.00001 0.00009 -0.00055 -0.00046 0.00048 D2 -3.14146 0.00000 0.00009 -0.00004 0.00005 -3.14141 D3 -3.14125 0.00000 0.00009 -0.00002 0.00006 -3.14119 D4 -0.00047 0.00002 0.00009 0.00049 0.00058 0.00011 D5 -0.00002 -0.00001 -0.00006 -0.00042 -0.00048 -0.00051 D6 3.14108 0.00000 -0.00006 0.00001 -0.00005 3.14102 D7 0.00075 -0.00001 -0.00008 -0.00033 -0.00041 0.00034 D8 -3.14151 0.00000 -0.00007 0.00009 0.00001 -3.14150 D9 -0.00074 0.00000 0.00004 0.00006 0.00010 -0.00064 D10 -2.08457 0.00008 0.00017 0.00043 0.00060 -2.08397 D11 2.08315 -0.00008 -0.00012 -0.00037 -0.00049 2.08266 D12 0.00048 0.00000 0.00001 0.00021 0.00022 0.00070 D13 2.08436 -0.00008 -0.00013 -0.00021 -0.00034 2.08402 D14 -2.08340 0.00008 0.00016 0.00062 0.00078 -2.08263 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001262 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-6.449855D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5842 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7968 -DE/DX = -0.0001 ! ! A3 A(3,1,6) 116.619 -DE/DX = 0.0001 ! ! A4 A(1,2,4) 132.5856 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.7952 -DE/DX = -0.0001 ! ! A6 A(4,2,5) 116.6192 -DE/DX = 0.0001 ! ! A7 A(2,5,7) 105.2436 -DE/DX = 0.0002 ! ! A8 A(1,6,7) 105.2426 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.9218 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.6554 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.6539 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6508 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6546 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2665 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0541 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9924 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -179.9804 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.0268 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.0013 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) 179.9703 -DE/DX = 0.0 ! ! D7 D(1,2,5,7) 0.0429 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.9954 -DE/DX = 0.0 ! ! D9 D(2,5,7,6) -0.0425 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -119.437 -DE/DX = 0.0001 ! ! D11 D(2,5,7,9) 119.3557 -DE/DX = -0.0001 ! ! D12 D(1,6,7,5) 0.0276 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 119.425 -DE/DX = -0.0001 ! ! D14 D(1,6,7,9) -119.3702 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983519 0.663581 0.000179 2 6 0 -0.982583 -0.665022 -0.000033 3 1 0 -1.777950 1.392661 0.000751 4 1 0 -1.775967 -1.395242 -0.000443 5 8 0 0.314913 -1.156723 -0.000683 6 8 0 0.313264 1.157146 0.000293 7 6 0 1.155857 0.000804 0.000163 8 1 0 1.784559 0.001682 -0.901398 9 1 0 1.783839 0.000861 0.902247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 H 1.078276 2.206053 0.000000 4 H 2.206065 1.078277 2.787904 0.000000 5 O 2.235941 1.387539 3.298399 2.104441 0.000000 6 O 1.387535 2.235959 2.104435 3.298419 2.313870 7 C 2.239688 2.239698 3.247228 3.247235 1.430754 8 H 2.985499 2.985636 3.929397 3.929435 2.076788 9 H 2.985163 2.985062 3.928886 3.928890 2.076783 6 7 8 9 6 O 0.000000 7 C 1.430765 0.000000 8 H 2.076740 1.099126 0.000000 9 H 2.076801 1.099144 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 0.987706 -0.664351 -0.000078 2 6 0 0.987788 0.664252 0.000206 3 1 0 1.781577 -1.394040 0.000212 4 1 0 1.781732 1.393864 0.000058 5 8 0 -0.309330 1.156948 -0.000245 6 8 0 -0.309456 -1.156921 -0.000132 7 6 0 -1.151162 0.000066 0.000180 8 1 0 -1.779875 0.000006 -0.901373 9 1 0 -1.779133 0.000154 0.902272 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975008 8.5707785 4.4927823 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14384 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 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 1.57589 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67394 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90602 3.10438 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815479 0.635540 0.372818 -0.041708 -0.044223 0.249934 2 C 0.635540 4.815481 -0.041710 0.372818 0.249930 -0.044221 3 H 0.372818 -0.041710 0.529376 0.000813 0.002725 -0.034933 4 H -0.041708 0.372818 0.000813 0.529372 -0.034932 0.002725 5 O -0.044223 0.249930 0.002725 -0.034932 8.165638 -0.040069 6 O 0.249934 -0.044221 -0.034933 0.002725 -0.040069 8.165647 7 C -0.059904 -0.059905 0.006326 0.006326 0.263308 0.263298 8 H 0.005240 0.005262 -0.000163 -0.000162 -0.042473 -0.042467 9 H 0.005267 0.005245 -0.000162 -0.000163 -0.042509 -0.042516 7 8 9 1 C -0.059904 0.005240 0.005267 2 C -0.059905 0.005262 0.005245 3 H 0.006326 -0.000163 -0.000162 4 H 0.006326 -0.000162 -0.000163 5 O 0.263308 -0.042473 -0.042509 6 O 0.263298 -0.042467 -0.042516 7 C 4.648227 0.362045 0.362004 8 H 0.362045 0.638837 -0.072935 9 H 0.362004 -0.072935 0.639001 Mulliken charges: 1 1 C 0.061559 2 C 0.061559 3 H 0.164909 4 H 0.164912 5 O -0.477396 6 O -0.477397 7 C 0.208274 8 H 0.146815 9 H 0.146767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226467 2 C 0.226471 5 O -0.477396 6 O -0.477397 7 C 0.501855 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0007 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= -0.0003 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0003 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5825 YYY= -0.0009 ZZZ= -0.0017 XYY= 6.3306 XXY= 0.0008 XXZ= -0.0009 XZZ= -3.4844 YZZ= 0.0001 YYZ= 0.0007 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9849 ZZZZ= -33.6552 XXXY= 0.0014 XXXZ= 0.0060 YYYX= -0.0009 YYYZ= -0.0010 ZZZX= -0.0001 ZZZY= -0.0007 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2128 XXYZ= -0.0015 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.773465001211D+02 E-N=-9.797046289814D+02 KE= 2.647843037070D+02 1|1| IMPERIAL COLLEGE-CHWS-150|FOpt|RB3LYP|6-31G(d)|C3H4O2|MK2815|06-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.9835194409,0.6635805419,0.0001 788315|C,-0.9825825692,-0.6650222164,-0.0000331123|H,-1.7779502925,1.3 926607695,0.0007505398|H,-1.7759670598,-1.3952421159,-0.0004431766|O,0 .3149128591,-1.1567232632,-0.0006833482|O,0.3132642047,1.1571455622,0. 0002929618|C,1.1558567389,0.000804075,0.0001628442|H,1.7845587372,0.00 16822597,-0.9013977321|H,1.7838388225,0.0008613872,0.9022471921||Versi on=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.739e-009|RMSF=1.5 36e-004|Dipole=-0.2301266,-0.0001723,0.0002868|Quadrupole=3.4956853,-2 .2963069,-1.1993785,0.0041972,-0.0002254,-0.0004694|PG=C01 [X(C3H4O2)] ||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 16:21:25 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\bent612.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9835194409,0.6635805419,0.0001788315 C,0,-0.9825825692,-0.6650222164,-0.0000331123 H,0,-1.7779502925,1.3926607695,0.0007505398 H,0,-1.7759670598,-1.3952421159,-0.0004431766 O,0,0.3149128591,-1.1567232632,-0.0006833482 O,0,0.3132642047,1.1571455622,0.0002929618 C,0,1.1558567389,0.000804075,0.0001628442 H,0,1.7845587372,0.0016822597,-0.9013977321 H,0,1.7838388225,0.0008613872,0.9022471921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0783 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3875 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0783 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3875 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4308 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4308 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 132.5842 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.7968 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 116.619 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 132.5856 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 110.7952 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 116.6192 calculate D2E/DX2 analytically ! ! A7 A(2,5,7) 105.2436 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 105.2426 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 107.9218 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.6554 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.6539 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 109.6508 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 109.6546 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 110.2665 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0541 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9924 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) -179.9804 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) -0.0268 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.0013 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) 179.9703 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,7) 0.0429 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.9954 calculate D2E/DX2 analytically ! ! D9 D(2,5,7,6) -0.0425 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -119.437 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 119.3557 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) 0.0276 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 119.425 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) -119.3702 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 -0.983519 0.663581 0.000179 2 6 0 -0.982583 -0.665022 -0.000033 3 1 0 -1.777950 1.392661 0.000751 4 1 0 -1.775967 -1.395242 -0.000443 5 8 0 0.314913 -1.156723 -0.000683 6 8 0 0.313264 1.157146 0.000293 7 6 0 1.155857 0.000804 0.000163 8 1 0 1.784559 0.001682 -0.901398 9 1 0 1.783839 0.000861 0.902247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328603 0.000000 3 H 1.078276 2.206053 0.000000 4 H 2.206065 1.078277 2.787904 0.000000 5 O 2.235941 1.387539 3.298399 2.104441 0.000000 6 O 1.387535 2.235959 2.104435 3.298419 2.313870 7 C 2.239688 2.239698 3.247228 3.247235 1.430754 8 H 2.985499 2.985636 3.929397 3.929435 2.076788 9 H 2.985163 2.985062 3.928886 3.928890 2.076783 6 7 8 9 6 O 0.000000 7 C 1.430765 0.000000 8 H 2.076740 1.099126 0.000000 9 H 2.076801 1.099144 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 0.987706 -0.664351 -0.000078 2 6 0 0.987788 0.664252 0.000206 3 1 0 1.781577 -1.394040 0.000212 4 1 0 1.781732 1.393864 0.000058 5 8 0 -0.309330 1.156948 -0.000245 6 8 0 -0.309456 -1.156921 -0.000132 7 6 0 -1.151162 0.000066 0.000180 8 1 0 -1.779875 0.000006 -0.901373 9 1 0 -1.779133 0.000154 0.902272 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8975008 8.5707785 4.4927823 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 177.3465001211 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise2\Cyclohexadiene\bent612.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) = -267.110218576 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.62D+01 5.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.15D+01 8.96D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.60D-02 8.83D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.52D-04 4.78D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 4.76D-07 1.64D-04. 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= 5.33D-15 Solved reduced A of dimension 161 with 30 vectors. Isotropic polarizability for W= 0.000000 33.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17672 -19.17672 -10.29318 -10.23437 -10.23346 Alpha occ. eigenvalues -- -1.10763 -1.01373 -0.77024 -0.64968 -0.61470 Alpha occ. eigenvalues -- -0.53874 -0.50186 -0.45166 -0.44338 -0.38921 Alpha occ. eigenvalues -- -0.35747 -0.35381 -0.34747 -0.19198 Alpha virt. eigenvalues -- 0.04242 0.11205 0.11862 0.12951 0.14384 Alpha virt. eigenvalues -- 0.16597 0.16702 0.19003 0.32781 0.39142 Alpha virt. eigenvalues -- 0.48386 0.51811 0.52615 0.54661 0.58589 Alpha virt. eigenvalues -- 0.60587 0.62259 0.67071 0.73050 0.81340 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 1.57589 1.69489 1.70470 1.89267 Alpha virt. eigenvalues -- 1.90806 1.93533 1.97312 1.98175 2.04103 Alpha virt. eigenvalues -- 2.18563 2.20268 2.21277 2.21968 2.36803 Alpha virt. eigenvalues -- 2.42629 2.54793 2.55006 2.67394 2.73093 Alpha virt. eigenvalues -- 2.73605 2.85794 2.90602 3.10438 3.92835 Alpha virt. eigenvalues -- 4.01696 4.14809 4.29424 4.34226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815479 0.635540 0.372818 -0.041708 -0.044223 0.249934 2 C 0.635540 4.815481 -0.041710 0.372818 0.249930 -0.044221 3 H 0.372818 -0.041710 0.529376 0.000813 0.002725 -0.034933 4 H -0.041708 0.372818 0.000813 0.529372 -0.034932 0.002725 5 O -0.044223 0.249930 0.002725 -0.034932 8.165638 -0.040069 6 O 0.249934 -0.044221 -0.034933 0.002725 -0.040069 8.165647 7 C -0.059904 -0.059905 0.006326 0.006326 0.263308 0.263298 8 H 0.005240 0.005262 -0.000163 -0.000162 -0.042473 -0.042467 9 H 0.005267 0.005245 -0.000162 -0.000163 -0.042509 -0.042516 7 8 9 1 C -0.059904 0.005240 0.005267 2 C -0.059905 0.005262 0.005245 3 H 0.006326 -0.000163 -0.000162 4 H 0.006326 -0.000162 -0.000163 5 O 0.263308 -0.042473 -0.042509 6 O 0.263298 -0.042467 -0.042516 7 C 4.648227 0.362045 0.362004 8 H 0.362045 0.638837 -0.072935 9 H 0.362004 -0.072935 0.639001 Mulliken charges: 1 1 C 0.061559 2 C 0.061559 3 H 0.164909 4 H 0.164912 5 O -0.477396 6 O -0.477397 7 C 0.208274 8 H 0.146815 9 H 0.146767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226467 2 C 0.226471 5 O -0.477396 6 O -0.477397 7 C 0.501855 APT charges: 1 1 C 0.240984 2 C 0.240968 3 H 0.082677 4 H 0.082683 5 O -0.631735 6 O -0.631730 7 C 0.778164 8 H -0.080952 9 H -0.081058 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323660 2 C 0.323651 5 O -0.631735 6 O -0.631730 7 C 0.616154 Electronic spatial extent (au): = 298.1004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5849 Y= 0.0000 Z= 0.0007 Tot= 0.5849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1249 YY= -30.9153 ZZ= -29.4399 XY= -0.0003 XZ= 0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7018 YY= -3.0886 ZZ= -1.6132 XY= -0.0003 XZ= 0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5825 YYY= -0.0009 ZZZ= -0.0017 XYY= 6.3306 XXY= 0.0008 XXZ= -0.0009 XZZ= -3.4844 YZZ= 0.0001 YYZ= 0.0007 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.5172 YYYY= -155.9849 ZZZZ= -33.6552 XXXY= 0.0014 XXXZ= 0.0060 YYYX= -0.0009 YYYZ= -0.0010 ZZZX= -0.0001 ZZZY= -0.0007 XXYY= -47.2363 XXZZ= -36.6949 YYZZ= -32.2128 XXYZ= -0.0015 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.773465001211D+02 E-N=-9.797046291038D+02 KE= 2.647843037781D+02 Exact polarizability: 40.348 0.000 37.587 0.000 0.003 21.920 Approx polarizability: 51.772 0.001 68.670 0.001 0.010 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 --- -110.4671 -15.3352 -1.3618 0.0009 0.0012 0.0015 Low frequencies --- 10.3700 514.6145 712.6077 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.2548805 3.9426113 24.0060401 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 -- -110.4532 514.6145 712.6077 Red. masses -- 2.7311 4.6903 1.1929 Frc consts -- 0.0196 0.7318 0.3569 IR Inten -- 9.3512 0.0000 55.1219 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 6 0.00 0.00 0.10 0.00 0.00 -0.34 0.00 0.00 0.09 3 1 0.00 0.00 0.20 0.00 0.00 0.58 0.00 0.00 -0.70 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 -- 726.1089 777.3118 888.3137 Red. masses -- 8.1048 1.2511 9.0507 Frc consts -- 2.5177 0.4454 4.2079 IR Inten -- 3.7429 0.0001 9.2209 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 6 -0.17 0.02 0.00 0.00 0.00 0.10 0.22 0.34 0.00 3 1 0.18 0.35 0.00 0.00 0.00 0.70 -0.28 0.31 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 -- 943.5017 1014.5043 1018.8770 Red. masses -- 3.3713 5.5106 5.6541 Frc consts -- 1.7682 3.3416 3.4582 IR Inten -- 105.1369 11.5107 8.7406 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 6 -0.06 0.04 0.00 -0.35 -0.04 0.00 0.24 0.01 0.00 3 1 0.35 0.35 0.00 0.49 0.12 0.00 0.30 0.03 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 -- 1130.7476 1153.4015 1204.0790 Red. masses -- 1.7067 1.4907 1.0374 Frc consts -- 1.2857 1.1684 0.8861 IR Inten -- 34.9355 10.8208 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 6 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.36 0.58 0.00 0.00 0.00 0.02 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 -- 1212.9340 1312.9080 1471.5167 Red. masses -- 2.4571 1.2790 1.3740 Frc consts -- 2.1299 1.2989 1.7530 IR Inten -- 184.7030 2.1016 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 6 -0.12 0.01 0.00 -0.08 0.06 0.00 0.06 -0.04 0.00 3 1 -0.51 -0.42 0.00 -0.41 -0.47 0.00 0.12 0.17 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 -- 1580.4873 1711.0002 3015.4245 Red. masses -- 1.1006 5.9098 1.0529 Frc consts -- 1.6198 10.1936 5.6408 IR Inten -- 9.6757 33.6409 103.5429 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 6 -0.01 0.00 0.00 0.07 -0.46 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 -0.52 -0.04 0.00 0.01 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 -- 3051.9092 3302.3183 3327.8312 Red. masses -- 1.1202 1.0884 1.1131 Frc consts -- 6.1473 6.9933 7.2632 IR Inten -- 82.5855 1.6364 1.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 2 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 3 1 0.00 0.00 0.00 0.52 -0.48 0.00 0.51 -0.48 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 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 -- 202.83687 210.56911 401.69790 X 0.00018 1.00000 -0.00001 Y 1.00000 -0.00018 0.00000 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42701 0.41133 0.21562 Rotational constants (GHZ): 8.89750 8.57078 4.49278 1 imaginary frequencies ignored. Zero-point vibrational energy 179860.9 (Joules/Mol) 42.98779 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 740.41 1025.28 1044.71 1118.38 1278.08 (Kelvin) 1357.49 1459.64 1465.93 1626.89 1659.49 1732.40 1745.14 1888.98 2117.18 2273.97 2461.74 4338.52 4391.01 4751.29 4788.00 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 0.438208D-19 -19.358320 -44.574178 Total V=0 0.141877D+13 12.151912 27.980811 Vib (Bot) 0.389017D-31 -31.410032 -72.324271 Vib (Bot) 1 0.315206D+00 -0.501406 -1.154530 Vib (V=0) 0.125951D+01 0.100200 0.230719 Vib (V=0) 1 0.109106D+01 0.037850 0.087152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.468886D+05 4.671067 10.755529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102288 0.000021209 0.000045099 2 6 -0.000094272 -0.000016795 -0.000043464 3 1 -0.000018055 -0.000047562 -0.000007266 4 1 -0.000017680 0.000048788 0.000007749 5 8 -0.000179044 0.000156932 0.000011671 6 8 -0.000182699 -0.000164248 -0.000012463 7 6 0.000695154 0.000006417 -0.000005350 8 1 -0.000049515 -0.000007993 -0.000029816 9 1 -0.000051601 0.000003252 0.000033841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695154 RMS 0.000153631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000366317 RMS 0.000102310 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00139 0.01119 0.02165 0.03452 0.08517 Eigenvalues --- 0.09265 0.10397 0.10545 0.11525 0.12168 Eigenvalues --- 0.20550 0.26112 0.26610 0.29717 0.31850 Eigenvalues --- 0.34472 0.38260 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 D13 1 0.36933 -0.36933 0.36920 -0.36918 -0.36914 D10 D7 D5 D8 D6 1 0.36913 -0.23244 0.23243 -0.18189 0.18189 Angle between quadratic step and forces= 48.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042466 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51070 -0.00014 0.00000 -0.00016 -0.00016 2.51054 R2 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R3 2.62206 0.00007 0.00000 -0.00003 -0.00003 2.62203 R4 2.03765 -0.00002 0.00000 -0.00006 -0.00006 2.03759 R5 2.62207 0.00007 0.00000 -0.00004 -0.00004 2.62203 R6 2.70373 0.00013 0.00000 0.00048 0.00048 2.70421 R7 2.70375 0.00013 0.00000 0.00046 0.00046 2.70421 R8 2.07705 0.00000 0.00000 -0.00012 -0.00012 2.07693 R9 2.07708 0.00000 0.00000 -0.00007 -0.00007 2.07701 A1 2.31403 -0.00002 0.00000 -0.00017 -0.00017 2.31386 A2 1.93377 -0.00006 0.00000 -0.00020 -0.00020 1.93357 A3 2.03539 0.00008 0.00000 0.00037 0.00037 2.03575 A4 2.31406 -0.00002 0.00000 -0.00019 -0.00019 2.31386 A5 1.93374 -0.00005 0.00000 -0.00017 -0.00017 1.93357 A6 2.03539 0.00008 0.00000 0.00037 0.00037 2.03575 A7 1.83685 0.00024 0.00000 0.00076 0.00076 1.83761 A8 1.83683 0.00024 0.00000 0.00078 0.00078 1.83761 A9 1.88359 -0.00037 0.00000 -0.00116 -0.00116 1.88243 A10 1.91385 0.00007 0.00000 -0.00001 -0.00001 1.91384 A11 1.91382 0.00008 0.00000 0.00002 0.00002 1.91384 A12 1.91377 0.00009 0.00000 0.00007 0.00007 1.91384 A13 1.91383 0.00007 0.00000 0.00001 0.00001 1.91384 A14 1.92451 0.00005 0.00000 0.00102 0.00102 1.92553 D1 0.00094 -0.00001 0.00000 -0.00094 -0.00094 0.00000 D2 -3.14146 0.00000 0.00000 -0.00033 -0.00033 3.14139 D3 -3.14125 0.00000 0.00000 -0.00014 -0.00014 -3.14139 D4 -0.00047 0.00002 0.00000 0.00047 0.00047 0.00000 D5 -0.00002 -0.00001 0.00000 -0.00073 -0.00073 -0.00075 D6 3.14108 0.00000 0.00000 -0.00007 -0.00007 3.14100 D7 0.00075 -0.00001 0.00000 0.00001 0.00001 0.00075 D8 -3.14151 0.00000 0.00000 0.00051 0.00051 -3.14100 D9 -0.00074 0.00000 0.00000 -0.00046 -0.00046 -0.00120 D10 -2.08457 0.00008 0.00000 0.00015 0.00015 -2.08442 D11 2.08315 -0.00008 0.00000 -0.00112 -0.00112 2.08203 D12 0.00048 0.00000 0.00000 0.00072 0.00072 0.00120 D13 2.08436 -0.00008 0.00000 0.00006 0.00006 2.08442 D14 -2.08340 0.00008 0.00000 0.00138 0.00138 -2.08203 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-6.690655D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3286 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0783 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3875 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0783 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3875 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4308 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4308 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0991 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.5842 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7968 -DE/DX = -0.0001 ! ! A3 A(3,1,6) 116.619 -DE/DX = 0.0001 ! ! A4 A(1,2,4) 132.5856 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.7952 -DE/DX = -0.0001 ! ! A6 A(4,2,5) 116.6192 -DE/DX = 0.0001 ! ! A7 A(2,5,7) 105.2436 -DE/DX = 0.0002 ! ! A8 A(1,6,7) 105.2426 -DE/DX = 0.0002 ! ! A9 A(5,7,6) 107.9218 -DE/DX = -0.0004 ! ! A10 A(5,7,8) 109.6554 -DE/DX = 0.0001 ! ! A11 A(5,7,9) 109.6539 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 109.6508 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 109.6546 -DE/DX = 0.0001 ! ! A14 A(8,7,9) 110.2665 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0541 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0076 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -179.9804 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.0268 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.0013 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) 179.9703 -DE/DX = 0.0 ! ! D7 D(1,2,5,7) 0.0429 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.9954 -DE/DX = 0.0 ! ! D9 D(2,5,7,6) -0.0425 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -119.437 -DE/DX = 0.0001 ! ! D11 D(2,5,7,9) 119.3557 -DE/DX = -0.0001 ! ! D12 D(1,6,7,5) 0.0276 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 119.425 -DE/DX = -0.0001 ! ! D14 D(1,6,7,9) -119.3702 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RB3LYP|6-31G(d)|C3H4O2|MK2815|06-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-0.9835194409,0.6635805419,0.000 1788315|C,-0.9825825692,-0.6650222164,-0.0000331123|H,-1.7779502925,1. 3926607695,0.0007505398|H,-1.7759670598,-1.3952421159,-0.0004431766|O, 0.3149128591,-1.1567232632,-0.0006833482|O,0.3132642047,1.1571455622,0 .0002929618|C,1.1558567389,0.000804075,0.0001628442|H,1.7845587372,0.0 016822597,-0.9013977321|H,1.7838388225,0.0008613872,0.9022471921||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-267.1102186|RMSD=1.906e-010|RMSF=1. 536e-004|ZeroPoint=0.0685054|Thermal=0.0721146|Dipole=-0.2301267,-0.00 01723,0.0002868|DipoleDeriv=0.5828261,0.373829,-0.0000863,0.3320195,0. 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,0.00691976,0.00002303,0.00000693,0.06055731,0.00090336,-0.00070804,-0 .00158888,0.00090616,0.00070624,-0.00159102,0.00010434,0.00009792,-0.0 0019405,0.00010361,-0.00009704,-0.00019477,-0.00037629,-0.00591252,0.0 1324319,-0.00035652,0.00589526,0.01326419,-0.10974355,0.00000640,-0.24 219851,-0.01410404,0.00000256,-0.02339965,0.12256293,0.00000921,0.2426 5949||0.00010229,-0.00002121,-0.00004510,0.00009427,0.00001679,0.00004 346,0.00001805,0.00004756,0.00000727,0.00001768,-0.00004879,-0.0000077 5,0.00017904,-0.00015693,-0.00001167,0.00018270,0.00016425,0.00001246, -0.00069515,-0.00000642,0.00000535,0.00004952,0.00000799,0.00002982,0. 00005160,-0.00000325,-0.00003384|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 16:22:31 2017.