Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4828. 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. 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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 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_M_ANYHDRIDE_631g.c hk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- opt_m_anhydride_AM1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. -0.95698 0.00002 C -0.67432 1.30061 0.00005 C 0.67432 1.30061 -0.00002 H -1.38104 2.13112 -0.0001 H 1.38104 2.13112 -0.00021 C -1.13649 -0.12379 0.00008 C 1.13649 -0.12379 0.00012 O -2.2232 -0.67052 -0.00007 O 2.2232 -0.67052 -0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4092 estimate D2E/DX2 ! ! R2 R(1,7) 1.4092 estimate D2E/DX2 ! ! R3 R(2,3) 1.3486 estimate D2E/DX2 ! ! R4 R(2,4) 1.0905 estimate D2E/DX2 ! ! R5 R(2,6) 1.4975 estimate D2E/DX2 ! ! R6 R(3,5) 1.0905 estimate D2E/DX2 ! ! R7 R(3,7) 1.4975 estimate D2E/DX2 ! ! R8 R(6,8) 1.2165 estimate D2E/DX2 ! ! R9 R(7,9) 1.2165 estimate D2E/DX2 ! ! A1 A(6,1,7) 107.508 estimate D2E/DX2 ! ! A2 A(3,2,4) 130.3957 estimate D2E/DX2 ! ! A3 A(3,2,6) 107.9763 estimate D2E/DX2 ! ! A4 A(4,2,6) 121.6281 estimate D2E/DX2 ! ! A5 A(2,3,5) 130.3957 estimate D2E/DX2 ! ! A6 A(2,3,7) 107.9763 estimate D2E/DX2 ! ! A7 A(5,3,7) 121.6281 estimate D2E/DX2 ! ! A8 A(1,6,2) 108.2697 estimate D2E/DX2 ! ! A9 A(1,6,8) 117.0471 estimate D2E/DX2 ! ! A10 A(2,6,8) 134.6832 estimate D2E/DX2 ! ! A11 A(1,7,3) 108.2697 estimate D2E/DX2 ! ! A12 A(1,7,9) 117.0471 estimate D2E/DX2 ! ! A13 A(3,7,9) 134.6832 estimate D2E/DX2 ! ! D1 D(7,1,6,2) 0.0071 estimate D2E/DX2 ! ! D2 D(7,1,6,8) 179.9959 estimate D2E/DX2 ! ! D3 D(6,1,7,3) -0.011 estimate D2E/DX2 ! ! D4 D(6,1,7,9) -179.9921 estimate D2E/DX2 ! ! D5 D(4,2,3,5) 0.0021 estimate D2E/DX2 ! ! D6 D(4,2,3,7) -179.9941 estimate D2E/DX2 ! ! D7 D(6,2,3,5) 179.9896 estimate D2E/DX2 ! ! D8 D(6,2,3,7) -0.0065 estimate D2E/DX2 ! ! D9 D(3,2,6,1) -0.0001 estimate D2E/DX2 ! ! D10 D(3,2,6,8) -179.9862 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 179.9887 estimate D2E/DX2 ! ! D12 D(4,2,6,8) 0.0027 estimate D2E/DX2 ! ! D13 D(2,3,7,1) 0.0111 estimate D2E/DX2 ! ! D14 D(2,3,7,9) 179.9874 estimate D2E/DX2 ! ! D15 D(5,3,7,1) -179.9855 estimate D2E/DX2 ! ! D16 D(5,3,7,9) -0.0091 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.956977 0.000016 2 6 0 -0.674323 1.300612 0.000047 3 6 0 0.674323 1.300612 -0.000024 4 1 0 -1.381035 2.131123 -0.000099 5 1 0 1.381035 2.131123 -0.000214 6 6 0 -1.136488 -0.123792 0.000076 7 6 0 1.136488 -0.123792 0.000118 8 8 0 -2.223202 -0.670517 -0.000074 9 8 0 2.223202 -0.670517 -0.000065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356145 0.000000 3 C 2.356145 1.348646 0.000000 4 H 3.382842 1.090500 2.216810 0.000000 5 H 3.382842 2.216810 1.090500 2.762070 0.000000 6 C 1.409185 1.497506 2.303902 2.268137 3.379728 7 C 1.409185 2.303902 1.497506 3.379728 2.268137 8 O 2.241581 2.506866 3.504426 2.925480 4.565053 9 O 2.241581 3.504426 2.506866 4.565053 2.925480 6 7 8 9 6 C 0.000000 7 C 2.272976 0.000000 8 O 1.216493 3.403884 0.000000 9 O 3.403884 1.216493 4.446404 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.956977 -0.000016 2 6 0 -0.674323 -1.300612 -0.000047 3 6 0 0.674323 -1.300612 0.000024 4 1 0 -1.381035 -2.131123 0.000099 5 1 0 1.381035 -2.131123 0.000214 6 6 0 -1.136488 0.123792 -0.000076 7 6 0 1.136488 0.123792 -0.000118 8 8 0 -2.223202 0.670517 0.000074 9 8 0 2.223202 0.670517 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3996666 2.4789307 1.7868059 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.1875117294 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= 109 RedAO= T EigKep= 1.13D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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) = -379.283571057 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0095 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22168 -19.17901 -19.17900 -10.35568 -10.35566 Alpha occ. eigenvalues -- -10.27084 -10.27005 -1.14184 -1.07754 -1.03446 Alpha occ. eigenvalues -- -0.86127 -0.71012 -0.63331 -0.60747 -0.52700 Alpha occ. eigenvalues -- -0.49991 -0.48767 -0.46855 -0.45015 -0.41825 Alpha occ. eigenvalues -- -0.41627 -0.34318 -0.32924 -0.32768 -0.29358 Alpha virt. eigenvalues -- -0.12486 0.01535 0.04578 0.08138 0.11239 Alpha virt. eigenvalues -- 0.13660 0.16544 0.21087 0.27065 0.27671 Alpha virt. eigenvalues -- 0.37378 0.38422 0.46726 0.47489 0.49458 Alpha virt. eigenvalues -- 0.55473 0.55626 0.57496 0.59446 0.61169 Alpha virt. eigenvalues -- 0.63672 0.63942 0.74947 0.76736 0.78751 Alpha virt. eigenvalues -- 0.79804 0.84864 0.89529 0.93448 0.95457 Alpha virt. eigenvalues -- 0.96856 0.97739 1.00986 1.02169 1.05825 Alpha virt. eigenvalues -- 1.11561 1.12708 1.29108 1.31612 1.32742 Alpha virt. eigenvalues -- 1.33716 1.40525 1.46284 1.47012 1.48080 Alpha virt. eigenvalues -- 1.57640 1.71738 1.73382 1.73843 1.75931 Alpha virt. eigenvalues -- 1.78629 1.78675 1.78683 1.79298 1.87533 Alpha virt. eigenvalues -- 1.94270 1.94821 2.01875 2.03640 2.06948 Alpha virt. eigenvalues -- 2.22665 2.23978 2.24286 2.26569 2.46248 Alpha virt. eigenvalues -- 2.47408 2.58595 2.60619 2.60866 2.62805 Alpha virt. eigenvalues -- 2.70766 2.73142 2.87628 2.94725 2.98578 Alpha virt. eigenvalues -- 3.09471 3.17125 3.92847 3.96676 4.05655 Alpha virt. eigenvalues -- 4.20361 4.30826 4.41334 4.77902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.318067 -0.089497 -0.089497 0.002260 0.002260 0.227802 2 C -0.089497 5.192098 0.485388 0.355694 -0.028584 0.320189 3 C -0.089497 0.485388 5.192098 -0.028584 0.355694 -0.026085 4 H 0.002260 0.355694 -0.028584 0.494430 -0.001654 -0.026623 5 H 0.002260 -0.028584 0.355694 -0.001654 0.494430 0.003782 6 C 0.227802 0.320189 -0.026085 -0.026623 0.003782 4.342768 7 C 0.227802 -0.026085 0.320189 0.003782 -0.026623 -0.035152 8 O -0.075854 -0.060819 0.003110 0.000201 -0.000025 0.597288 9 O -0.075854 0.003110 -0.060819 -0.000025 0.000201 0.000417 7 8 9 1 O 0.227802 -0.075854 -0.075854 2 C -0.026085 -0.060819 0.003110 3 C 0.320189 0.003110 -0.060819 4 H 0.003782 0.000201 -0.000025 5 H -0.026623 -0.000025 0.000201 6 C -0.035152 0.597288 0.000417 7 C 4.342768 0.000417 0.597288 8 O 0.000417 7.956613 -0.000037 9 O 0.597288 -0.000037 7.956613 Mulliken charges: 1 1 O -0.447490 2 C -0.151494 3 C -0.151494 4 H 0.200518 5 H 0.200518 6 C 0.595615 7 C 0.595615 8 O -0.420895 9 O -0.420895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.447490 2 C 0.049024 3 C 0.049024 6 C 0.595615 7 C 0.595615 8 O -0.420895 9 O -0.420895 Electronic spatial extent (au): = 616.9079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.6440 Z= -0.0003 Tot= 4.6440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7494 YY= -35.5447 ZZ= -36.8887 XY= 0.0000 XZ= 0.0001 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0218 YY= 4.1829 ZZ= 2.8389 XY= 0.0000 XZ= 0.0001 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.1821 ZZZ= 0.0005 XYY= 0.0000 XXY= -12.4845 XXZ= -0.0008 XZZ= 0.0000 YZZ= 4.4189 YYZ= 0.0017 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -542.7736 YYYY= -209.0768 ZZZZ= -31.3608 XXXY= 0.0000 XXXZ= 0.0006 YYYX= 0.0000 YYYZ= -0.0036 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -109.2279 XXZZ= -80.5593 YYZZ= -45.7740 XXYZ= -0.0021 YYXZ= 0.0007 ZZXY= 0.0000 N-N= 2.721875117294D+02 E-N=-1.431800718016D+03 KE= 3.757221568797D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.032059573 0.000026026 2 6 0.002817353 -0.003202604 -0.000005470 3 6 -0.002817351 -0.003202605 0.000012233 4 1 0.005052516 -0.003300416 0.000003444 5 1 -0.005052519 -0.003300420 0.000005039 6 6 -0.013998993 -0.039768880 -0.000022790 7 6 0.013998998 -0.039768880 -0.000050457 8 8 0.017432276 0.030242115 0.000011826 9 8 -0.017432279 0.030242116 0.000020150 ------------------------------------------------------------------- Cartesian Forces: Max 0.039768880 RMS 0.016249287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029164181 RMS 0.010690520 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00947 0.00982 0.01240 0.01608 0.01797 Eigenvalues --- 0.02189 0.16000 0.16000 0.22738 0.24750 Eigenvalues --- 0.25000 0.25000 0.31118 0.32461 0.34755 Eigenvalues --- 0.34755 0.41753 0.43003 0.53377 0.96954 Eigenvalues --- 0.96954 RFO step: Lambda=-1.11345947D-02 EMin= 9.47135513D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04480712 RMS(Int)= 0.00185589 Iteration 2 RMS(Cart)= 0.00196362 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00001420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66297 -0.00763 0.00000 -0.01620 -0.01619 2.64678 R2 2.66297 -0.00763 0.00000 -0.01620 -0.01619 2.64678 R3 2.54857 -0.01360 0.00000 -0.02475 -0.02476 2.52381 R4 2.06075 -0.00579 0.00000 -0.01614 -0.01614 2.04461 R5 2.82988 -0.00795 0.00000 -0.02390 -0.02390 2.80597 R6 2.06075 -0.00579 0.00000 -0.01614 -0.01614 2.04461 R7 2.82988 -0.00795 0.00000 -0.02390 -0.02390 2.80597 R8 2.29884 -0.02916 0.00000 -0.02974 -0.02974 2.26910 R9 2.29884 -0.02916 0.00000 -0.02974 -0.02974 2.26910 A1 1.87637 0.00652 0.00000 0.02729 0.02731 1.90368 A2 2.27583 -0.00329 0.00000 -0.01552 -0.01552 2.26031 A3 1.88454 0.00306 0.00000 0.01047 0.01046 1.89500 A4 2.12281 0.00023 0.00000 0.00506 0.00506 2.12787 A5 2.27583 -0.00329 0.00000 -0.01552 -0.01552 2.26031 A6 1.88454 0.00306 0.00000 0.01047 0.01046 1.89500 A7 2.12281 0.00023 0.00000 0.00506 0.00506 2.12787 A8 1.88966 -0.00632 0.00000 -0.02412 -0.02411 1.86555 A9 2.04286 0.02521 0.00000 0.09649 0.09649 2.13934 A10 2.35067 -0.01889 0.00000 -0.07237 -0.07237 2.27829 A11 1.88966 -0.00632 0.00000 -0.02412 -0.02411 1.86555 A12 2.04286 0.02521 0.00000 0.09649 0.09649 2.13934 A13 2.35067 -0.01889 0.00000 -0.07237 -0.07237 2.27829 D1 0.00012 -0.00001 0.00000 -0.00037 -0.00039 -0.00027 D2 3.14152 0.00000 0.00000 0.00004 0.00007 -3.14159 D3 -0.00019 0.00001 0.00000 0.00048 0.00049 0.00030 D4 -3.14145 0.00000 0.00000 -0.00027 -0.00033 3.14141 D5 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D6 -3.14149 0.00000 0.00000 -0.00006 -0.00005 -3.14154 D7 3.14141 0.00001 0.00000 0.00022 0.00021 -3.14157 D8 -0.00011 0.00000 0.00000 0.00018 0.00018 0.00006 D9 0.00000 0.00000 0.00000 0.00011 0.00012 0.00012 D10 -3.14135 -0.00001 0.00000 -0.00043 -0.00042 3.14142 D11 3.14140 0.00001 0.00000 0.00032 0.00032 -3.14147 D12 0.00005 0.00000 0.00000 -0.00023 -0.00022 -0.00017 D13 0.00019 -0.00001 0.00000 -0.00042 -0.00042 -0.00023 D14 3.14137 0.00001 0.00000 0.00057 0.00054 -3.14128 D15 -3.14134 -0.00001 0.00000 -0.00045 -0.00045 3.14140 D16 -0.00016 0.00001 0.00000 0.00053 0.00051 0.00035 Item Value Threshold Converged? Maximum Force 0.029164 0.000450 NO RMS Force 0.010691 0.000300 NO Maximum Displacement 0.151635 0.001800 NO RMS Displacement 0.044396 0.001200 NO Predicted change in Energy=-5.769502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.953839 0.000087 2 6 0 -0.667772 1.266282 -0.000066 3 6 0 0.667772 1.266282 -0.000073 4 1 0 -1.356078 2.101072 -0.000056 5 1 0 1.356078 2.101072 -0.000053 6 6 0 -1.140779 -0.141221 -0.000068 7 6 0 1.140779 -0.141221 -0.000168 8 8 0 -2.254406 -0.590275 0.000095 9 8 0 2.254406 -0.590275 0.000085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.318373 0.000000 3 C 2.318373 1.335543 0.000000 4 H 3.342368 1.081961 2.189256 0.000000 5 H 3.342368 2.189256 1.081961 2.712156 0.000000 6 C 1.400616 1.484857 2.291707 2.252605 3.355916 7 C 1.400616 2.291707 1.484857 3.355916 2.252605 8 O 2.283533 2.442174 3.462070 2.837313 4.503215 9 O 2.283533 3.462070 2.442174 4.503215 2.837313 6 7 8 9 6 C 0.000000 7 C 2.281558 0.000000 8 O 1.200756 3.424753 0.000000 9 O 3.424753 1.200756 4.508812 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.966394 -0.000091 2 6 0 -0.667772 -1.253727 0.000062 3 6 0 0.667772 -1.253727 0.000069 4 1 0 -1.356078 -2.088517 0.000051 5 1 0 1.356078 -2.088517 0.000049 6 6 0 -1.140779 0.153776 0.000063 7 6 0 1.140779 0.153776 0.000164 8 8 0 -2.254406 0.602831 -0.000099 9 8 0 2.254406 0.602831 -0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8784883 2.4270796 1.7940484 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.9449839313 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= 109 RedAO= T EigKep= 1.16D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_M_ANYHDRIDE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000004 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=18959936. 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) = -379.289303833 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000001 -0.000258861 -0.000033991 2 6 -0.001634480 0.003656798 -0.000010952 3 6 0.001634481 0.003656797 -0.000022782 4 1 0.000057815 0.000485015 0.000002638 5 1 -0.000057814 0.000485016 -0.000000362 6 6 0.001830979 -0.007162506 0.000032604 7 6 -0.001830983 -0.007162506 0.000069272 8 8 0.005400772 0.003150123 -0.000011638 9 8 -0.005400770 0.003150124 -0.000024788 ------------------------------------------------------------------- Cartesian Forces: Max 0.007162506 RMS 0.002855347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006186957 RMS 0.002272483 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.73D-03 DEPred=-5.77D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7178D-01 Trust test= 9.94D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00983 0.01016 0.01236 0.01622 0.01782 Eigenvalues --- 0.02173 0.15953 0.16000 0.22169 0.22724 Eigenvalues --- 0.25000 0.28201 0.31132 0.34176 0.34755 Eigenvalues --- 0.35558 0.41349 0.43041 0.52962 0.91560 Eigenvalues --- 0.96954 RFO step: Lambda=-5.09961791D-04 EMin= 9.82910440D-03 Quartic linear search produced a step of 0.02658. Iteration 1 RMS(Cart)= 0.00760648 RMS(Int)= 0.00003019 Iteration 2 RMS(Cart)= 0.00003285 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64678 -0.00379 -0.00043 -0.00969 -0.01013 2.63665 R2 2.64678 -0.00379 -0.00043 -0.00969 -0.01013 2.63665 R3 2.52381 -0.00091 -0.00066 -0.00161 -0.00226 2.52155 R4 2.04461 0.00034 -0.00043 0.00069 0.00026 2.04487 R5 2.80597 0.00313 -0.00064 0.00969 0.00905 2.81503 R6 2.04461 0.00034 -0.00043 0.00069 0.00026 2.04487 R7 2.80597 0.00313 -0.00064 0.00969 0.00905 2.81503 R8 2.26910 -0.00619 -0.00079 -0.00714 -0.00793 2.26117 R9 2.26910 -0.00619 -0.00079 -0.00714 -0.00793 2.26117 A1 1.90368 -0.00300 0.00073 -0.01382 -0.01312 1.89056 A2 2.26031 0.00075 -0.00041 0.00141 0.00099 2.26131 A3 1.89500 -0.00223 0.00028 -0.00781 -0.00752 1.88748 A4 2.12787 0.00148 0.00013 0.00640 0.00652 2.13439 A5 2.26031 0.00075 -0.00041 0.00141 0.00099 2.26131 A6 1.89500 -0.00223 0.00028 -0.00781 -0.00752 1.88748 A7 2.12787 0.00148 0.00013 0.00640 0.00652 2.13439 A8 1.86555 0.00373 -0.00064 0.01472 0.01407 1.87962 A9 2.13934 -0.00084 0.00256 -0.00159 0.00098 2.14032 A10 2.27829 -0.00289 -0.00192 -0.01313 -0.01505 2.26324 A11 1.86555 0.00373 -0.00064 0.01472 0.01407 1.87962 A12 2.13934 -0.00084 0.00256 -0.00159 0.00098 2.14032 A13 2.27829 -0.00289 -0.00192 -0.01313 -0.01505 2.26324 D1 -0.00027 0.00001 -0.00001 0.00128 0.00127 0.00100 D2 -3.14159 0.00000 0.00000 -0.00021 -0.00022 3.14137 D3 0.00030 -0.00002 0.00001 -0.00144 -0.00143 -0.00113 D4 3.14141 0.00001 -0.00001 0.00098 0.00099 -3.14079 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 -3.14154 0.00000 0.00000 -0.00010 -0.00011 3.14154 D7 -3.14157 0.00000 0.00001 -0.00020 -0.00019 3.14143 D8 0.00006 -0.00001 0.00000 -0.00029 -0.00028 -0.00022 D9 0.00012 -0.00001 0.00000 -0.00059 -0.00059 -0.00047 D10 3.14142 0.00001 -0.00001 0.00106 0.00104 -3.14073 D11 -3.14147 -0.00001 0.00001 -0.00076 -0.00075 3.14097 D12 -0.00017 0.00001 -0.00001 0.00089 0.00088 0.00071 D13 -0.00023 0.00001 -0.00001 0.00107 0.00107 0.00084 D14 -3.14128 -0.00002 0.00001 -0.00162 -0.00160 3.14031 D15 3.14140 0.00001 -0.00001 0.00099 0.00098 -3.14080 D16 0.00035 -0.00002 0.00001 -0.00170 -0.00168 -0.00133 Item Value Threshold Converged? Maximum Force 0.006187 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.019369 0.001800 NO RMS Displacement 0.007617 0.001200 NO Predicted change in Energy=-2.593330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.963352 -0.000116 2 6 0 -0.667173 1.269164 0.000075 3 6 0 0.667173 1.269163 0.000032 4 1 0 -1.356395 2.103375 -0.000215 5 1 0 1.356395 2.103375 -0.000298 6 6 0 -1.131080 -0.146408 0.000382 7 6 0 1.131080 -0.146408 0.000620 8 8 0 -2.244156 -0.585517 -0.000290 9 8 0 2.244156 -0.585517 -0.000408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.330074 0.000000 3 C 2.330074 1.334347 0.000000 4 H 3.353300 1.082097 2.188775 0.000000 5 H 3.353300 2.188775 1.082097 2.712789 0.000000 6 C 1.395256 1.489648 2.288571 2.261037 3.353961 7 C 1.395256 2.288571 1.489648 3.353961 2.261037 8 O 2.275741 2.434485 3.451910 2.831653 4.493785 9 O 2.275741 3.451910 2.434484 4.493785 2.831653 6 7 8 9 6 C 0.000000 7 C 2.262160 0.000000 8 O 1.196560 3.403680 0.000000 9 O 3.403680 1.196560 4.488313 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.975447 0.000108 2 6 0 -0.667173 -1.257069 -0.000083 3 6 0 0.667173 -1.257069 -0.000039 4 1 0 -1.356395 -2.091280 0.000208 5 1 0 1.356395 -2.091280 0.000291 6 6 0 -1.131080 0.158503 -0.000389 7 6 0 1.131080 0.158503 -0.000627 8 8 0 -2.244156 0.597611 0.000283 9 8 0 2.244156 0.597611 0.000400 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8467680 2.4508702 1.8048176 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.4759510355 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_M_ANYHDRIDE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289522012 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000040 0.002380142 0.000136738 2 6 -0.000569834 0.000629781 0.000041964 3 6 0.000569845 0.000629819 0.000086611 4 1 -0.000436784 -0.000235570 -0.000005261 5 1 0.000436788 -0.000235568 0.000001694 6 6 0.001062146 -0.000764544 -0.000144344 7 6 -0.001062228 -0.000764520 -0.000259625 8 8 -0.002135296 -0.000819759 0.000050927 9 8 0.002135403 -0.000819780 0.000091295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380142 RMS 0.000894769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002287177 RMS 0.000742024 Search for a local minimum. Step number 3 out of a maximum of 48 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= -2.18D-04 DEPred=-2.59D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 8.4853D-01 1.2509D-01 Trust test= 8.41D-01 RLast= 4.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00989 0.01020 0.01233 0.01610 0.01780 Eigenvalues --- 0.02170 0.16000 0.16150 0.21848 0.22731 Eigenvalues --- 0.25000 0.30317 0.31107 0.33766 0.34755 Eigenvalues --- 0.35310 0.39572 0.43013 0.54623 0.96954 Eigenvalues --- 1.01927 RFO step: Lambda=-2.70421700D-05 EMin= 9.88902998D-03 Quartic linear search produced a step of -0.13739. Iteration 1 RMS(Cart)= 0.00238724 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63665 -0.00044 0.00139 -0.00281 -0.00141 2.63524 R2 2.63665 -0.00044 0.00139 -0.00281 -0.00141 2.63524 R3 2.52155 0.00177 0.00031 0.00259 0.00289 2.52444 R4 2.04487 0.00010 -0.00004 0.00034 0.00030 2.04517 R5 2.81503 0.00061 -0.00124 0.00342 0.00217 2.81720 R6 2.04487 0.00010 -0.00004 0.00034 0.00030 2.04517 R7 2.81503 0.00061 -0.00124 0.00341 0.00217 2.81720 R8 2.26117 0.00229 0.00109 0.00070 0.00179 2.26296 R9 2.26117 0.00229 0.00109 0.00070 0.00179 2.26296 A1 1.89056 0.00174 0.00180 0.00271 0.00452 1.89508 A2 2.26131 0.00051 -0.00014 0.00267 0.00254 2.26384 A3 1.88748 -0.00003 0.00103 -0.00095 0.00008 1.88756 A4 2.13439 -0.00048 -0.00090 -0.00172 -0.00262 2.13178 A5 2.26131 0.00051 -0.00014 0.00267 0.00254 2.26384 A6 1.88748 -0.00003 0.00103 -0.00095 0.00008 1.88756 A7 2.13439 -0.00048 -0.00090 -0.00172 -0.00262 2.13178 A8 1.87962 -0.00084 -0.00193 -0.00040 -0.00234 1.87728 A9 2.14032 0.00044 -0.00013 0.00147 0.00133 2.14165 A10 2.26324 0.00040 0.00207 -0.00106 0.00100 2.26424 A11 1.87962 -0.00084 -0.00193 -0.00040 -0.00234 1.87728 A12 2.14032 0.00044 -0.00013 0.00147 0.00133 2.14165 A13 2.26324 0.00040 0.00207 -0.00106 0.00100 2.26424 D1 0.00100 -0.00006 -0.00017 -0.00428 -0.00446 -0.00345 D2 3.14137 0.00001 0.00003 0.00117 0.00119 -3.14062 D3 -0.00113 0.00007 0.00020 0.00473 0.00493 0.00379 D4 -3.14079 -0.00004 -0.00014 -0.00315 -0.00328 3.13912 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 3.14154 0.00001 0.00001 0.00011 0.00012 -3.14152 D7 3.14143 0.00001 0.00003 0.00063 0.00066 -3.14109 D8 -0.00022 0.00002 0.00004 0.00076 0.00080 0.00058 D9 -0.00047 0.00003 0.00008 0.00213 0.00221 0.00174 D10 -3.14073 -0.00005 -0.00014 -0.00383 -0.00397 3.13849 D11 3.14097 0.00004 0.00010 0.00273 0.00283 -3.13939 D12 0.00071 -0.00004 -0.00012 -0.00323 -0.00335 -0.00264 D13 0.00084 -0.00005 -0.00015 -0.00342 -0.00356 -0.00271 D14 3.14031 0.00006 0.00022 0.00520 0.00543 -3.13745 D15 -3.14080 -0.00005 -0.00013 -0.00330 -0.00343 3.13895 D16 -0.00133 0.00006 0.00023 0.00532 0.00555 0.00422 Item Value Threshold Converged? Maximum Force 0.002287 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.005635 0.001800 NO RMS Displacement 0.002387 0.001200 NO Predicted change in Energy=-1.927320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000001 -0.960487 0.000546 2 6 0 -0.667939 1.270084 -0.000475 3 6 0 0.667939 1.270083 -0.000391 4 1 0 -1.359376 2.102668 0.000403 5 1 0 1.359376 2.102667 0.000564 6 6 0 -1.132316 -0.146541 -0.001349 7 6 0 1.132317 -0.146541 -0.002032 8 8 0 -2.245864 -0.587029 0.001177 9 8 0 2.245863 -0.587028 0.001338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328431 0.000000 3 C 2.328430 1.335878 0.000000 4 H 3.351242 1.082258 2.191621 0.000000 5 H 3.351241 2.191621 1.082258 2.718752 0.000000 6 C 1.394508 1.490796 2.290796 2.260641 3.356706 7 C 1.394509 2.290797 1.490797 3.356707 2.260642 8 O 2.276703 2.436948 3.455302 2.832019 4.498024 9 O 2.276701 3.455301 2.436947 4.498023 2.832017 6 7 8 9 6 C 0.000000 7 C 2.264633 0.000000 8 O 1.197507 3.406779 0.000000 9 O 3.406777 1.197507 4.491726 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.972717 -0.000133 2 6 0 -0.667939 -1.257854 -0.000054 3 6 0 0.667939 -1.257854 -0.000152 4 1 0 -1.359376 -2.090438 -0.001277 5 1 0 1.359377 -2.090437 -0.001470 6 6 0 -1.132316 0.158770 0.001429 7 6 0 1.132317 0.158770 0.002086 8 8 0 -2.245864 0.599259 -0.000897 9 8 0 2.245862 0.599259 -0.001109 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8448593 2.4466785 1.8024125 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3417071064 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_M_ANYHDRIDE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289540046 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000346 0.000591597 -0.000459999 2 6 0.000470508 0.000211491 -0.000158587 3 6 -0.000470437 0.000211789 -0.000274338 4 1 -0.000115734 -0.000121904 0.000014642 5 1 0.000115763 -0.000121893 -0.000003871 6 6 0.000558913 -0.000179291 0.000534782 7 6 -0.000559555 -0.000178979 0.000834332 8 8 -0.000370286 -0.000206289 -0.000190880 9 8 0.000371175 -0.000206522 -0.000296080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834332 RMS 0.000355224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420284 RMS 0.000184028 Search for a local minimum. Step number 4 out of a maximum of 48 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= -1.80D-05 DEPred=-1.93D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9653D-02 Trust test= 9.36D-01 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01019 0.01139 0.01550 0.01731 0.01790 Eigenvalues --- 0.02179 0.13885 0.16000 0.22296 0.22731 Eigenvalues --- 0.24999 0.26400 0.31110 0.33468 0.34755 Eigenvalues --- 0.35160 0.37982 0.43021 0.57758 0.94005 Eigenvalues --- 0.96954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.69341848D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94225 0.05775 Iteration 1 RMS(Cart)= 0.00413403 RMS(Int)= 0.00004303 Iteration 2 RMS(Cart)= 0.00002908 RMS(Int)= 0.00002991 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63524 -0.00042 0.00008 -0.00282 -0.00274 2.63250 R2 2.63524 -0.00042 0.00008 -0.00282 -0.00273 2.63251 R3 2.52444 -0.00024 -0.00017 0.00212 0.00195 2.52639 R4 2.04517 -0.00002 -0.00002 0.00020 0.00018 2.04535 R5 2.81720 0.00012 -0.00013 0.00281 0.00268 2.81987 R6 2.04517 -0.00002 -0.00002 0.00020 0.00018 2.04535 R7 2.81720 0.00012 -0.00013 0.00280 0.00268 2.81988 R8 2.26296 0.00042 -0.00010 0.00155 0.00145 2.26441 R9 2.26296 0.00042 -0.00010 0.00155 0.00145 2.26441 A1 1.89508 0.00017 -0.00026 0.00408 0.00383 1.89891 A2 2.26384 0.00019 -0.00015 0.00341 0.00326 2.26710 A3 1.88756 -0.00005 0.00000 -0.00040 -0.00041 1.88715 A4 2.13178 -0.00015 0.00015 -0.00300 -0.00285 2.12893 A5 2.26384 0.00019 -0.00015 0.00341 0.00326 2.26710 A6 1.88756 -0.00005 0.00000 -0.00041 -0.00041 1.88716 A7 2.13178 -0.00015 0.00015 -0.00300 -0.00285 2.12892 A8 1.87728 -0.00004 0.00014 -0.00161 -0.00153 1.87575 A9 2.14165 -0.00004 -0.00008 0.00144 0.00131 2.14296 A10 2.26424 0.00008 -0.00006 0.00025 0.00014 2.26439 A11 1.87728 -0.00004 0.00014 -0.00160 -0.00154 1.87574 A12 2.14165 -0.00004 -0.00008 0.00146 0.00129 2.14294 A13 2.26424 0.00008 -0.00006 0.00028 0.00013 2.26436 D1 -0.00345 0.00020 0.00026 0.01282 0.01309 0.00964 D2 -3.14062 -0.00004 -0.00007 -0.00430 -0.00436 3.13820 D3 0.00379 -0.00023 -0.00028 -0.01375 -0.01405 -0.01025 D4 3.13912 0.00011 0.00019 0.00842 0.00860 -3.13547 D5 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00002 D6 -3.14152 -0.00001 -0.00001 -0.00001 -0.00001 -3.14153 D7 -3.14109 -0.00004 -0.00004 -0.00154 -0.00159 3.14050 D8 0.00058 -0.00004 -0.00005 -0.00158 -0.00163 -0.00105 D9 0.00174 -0.00010 -0.00013 -0.00684 -0.00695 -0.00521 D10 3.13849 0.00016 0.00023 0.01190 0.01214 -3.13256 D11 -3.13939 -0.00013 -0.00016 -0.00827 -0.00842 3.13537 D12 -0.00264 0.00014 0.00019 0.01047 0.01067 0.00802 D13 -0.00271 0.00017 0.00021 0.00949 0.00968 0.00697 D14 -3.13745 -0.00021 -0.00031 -0.01477 -0.01509 3.13065 D15 3.13895 0.00016 0.00020 0.00946 0.00965 -3.13458 D16 0.00422 -0.00021 -0.00032 -0.01480 -0.01512 -0.01090 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000184 0.000300 YES Maximum Displacement 0.013750 0.001800 NO RMS Displacement 0.004135 0.001200 NO Predicted change in Energy=-1.414498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000002 -0.957782 -0.001342 2 6 0 -0.668455 1.271289 0.001062 3 6 0 0.668455 1.271288 0.000887 4 1 0 -1.362665 2.101684 -0.001489 5 1 0 1.362665 2.101682 -0.001828 6 6 0 -1.132694 -0.146868 0.004058 7 6 0 1.132697 -0.146869 0.005245 8 8 0 -2.246680 -0.588276 -0.003205 9 8 0 2.246674 -0.588272 -0.003607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327144 0.000000 3 C 2.327141 1.336910 0.000000 4 H 3.349209 1.082354 2.194313 0.000000 5 H 3.349205 2.194313 1.082354 2.725330 0.000000 6 C 1.393058 1.492212 2.292447 2.260289 3.358992 7 C 1.393062 2.292452 1.492216 3.358998 2.260291 8 O 2.276866 2.439016 3.457746 2.831497 4.501472 9 O 2.276856 3.457740 2.439008 4.501466 2.831489 6 7 8 9 6 C 0.000000 7 C 2.265391 0.000000 8 O 1.198273 3.408093 0.000000 9 O 3.408082 1.198274 4.493354 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000002 0.970218 0.000335 2 6 0 -0.668453 -1.258855 0.000199 3 6 0 0.668456 -1.258852 0.000370 4 1 0 -1.362662 -2.089248 0.003597 5 1 0 1.362668 -2.089242 0.003928 6 6 0 -1.132694 0.159298 -0.004237 7 6 0 1.132697 0.159300 -0.005431 8 8 0 -2.246680 0.600712 0.002580 9 8 0 2.246673 0.600713 0.002968 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8417586 2.4446327 1.8010966 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2711397752 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_M_ANYHDRIDE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289515707 A.U. after 10 cycles NFock= 10 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 8 -0.000001499 -0.001311784 0.001253632 2 6 0.001069091 -0.000393624 0.000491651 3 6 -0.001068783 -0.000392454 0.000701524 4 1 0.000180873 0.000027748 -0.000032281 5 1 -0.000180747 0.000027778 0.000001012 6 6 -0.000238417 0.000797182 -0.001612338 7 6 0.000235687 0.000798492 -0.002157125 8 8 0.000982685 0.000223798 0.000580752 9 8 -0.000978892 0.000222864 0.000773172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157125 RMS 0.000822945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603481 RMS 0.000501067 Search for a local minimum. Step number 5 out of a maximum of 48 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 5 DE= 2.43D-05 DEPred=-1.41D-05 R=-1.72D+00 Trust test=-1.72D+00 RLast= 3.99D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.01021 0.01160 0.01604 0.01785 0.02172 Eigenvalues --- 0.04906 0.11365 0.16000 0.21525 0.22732 Eigenvalues --- 0.24996 0.26255 0.31111 0.33497 0.34755 Eigenvalues --- 0.35200 0.37184 0.43027 0.60015 0.96080 Eigenvalues --- 0.96954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.00317255D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.26838 0.71325 0.01837 Iteration 1 RMS(Cart)= 0.00300152 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00006 0.00203 -0.00098 0.00105 2.63355 R2 2.63251 0.00006 0.00203 -0.00098 0.00104 2.63355 R3 2.52639 -0.00160 -0.00148 -0.00082 -0.00230 2.52410 R4 2.04535 -0.00009 -0.00014 -0.00010 -0.00024 2.04511 R5 2.81987 -0.00046 -0.00200 0.00023 -0.00177 2.81811 R6 2.04535 -0.00009 -0.00014 -0.00010 -0.00024 2.04511 R7 2.81988 -0.00046 -0.00200 0.00023 -0.00177 2.81811 R8 2.26441 -0.00100 -0.00109 0.00016 -0.00093 2.26348 R9 2.26441 -0.00100 -0.00109 0.00016 -0.00093 2.26348 A1 1.89891 -0.00109 -0.00289 -0.00005 -0.00294 1.89597 A2 2.26710 -0.00019 -0.00243 0.00094 -0.00150 2.26561 A3 1.88715 0.00006 0.00030 -0.00019 0.00011 1.88726 A4 2.12893 0.00013 0.00213 -0.00075 0.00139 2.13031 A5 2.26710 -0.00019 -0.00243 0.00094 -0.00150 2.26561 A6 1.88716 0.00006 0.00030 -0.00019 0.00011 1.88726 A7 2.12892 0.00013 0.00214 -0.00075 0.00139 2.13031 A8 1.87575 0.00049 0.00116 0.00022 0.00139 1.87714 A9 2.14296 -0.00042 -0.00098 -0.00025 -0.00123 2.14173 A10 2.26439 -0.00006 -0.00012 0.00005 -0.00007 2.26431 A11 1.87574 0.00049 0.00117 0.00021 0.00140 1.87714 A12 2.14294 -0.00042 -0.00097 -0.00026 -0.00121 2.14173 A13 2.26436 -0.00006 -0.00011 0.00004 -0.00005 2.26432 D1 0.00964 -0.00057 -0.00950 -0.00048 -0.00997 -0.00033 D2 3.13820 0.00013 0.00317 0.00090 0.00407 -3.14091 D3 -0.01025 0.00062 0.01019 0.00014 0.01033 0.00008 D4 -3.13547 -0.00027 -0.00623 0.00057 -0.00566 -3.14112 D5 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 D6 -3.14153 0.00000 0.00000 -0.00029 -0.00029 3.14136 D7 3.14050 0.00009 0.00115 -0.00027 0.00089 3.14139 D8 -0.00105 0.00008 0.00118 -0.00057 0.00061 -0.00044 D9 -0.00521 0.00030 0.00505 0.00067 0.00571 0.00050 D10 -3.13256 -0.00047 -0.00881 -0.00084 -0.00964 3.14098 D11 3.13537 0.00036 0.00611 0.00042 0.00652 -3.14129 D12 0.00802 -0.00041 -0.00774 -0.00108 -0.00883 -0.00080 D13 0.00697 -0.00042 -0.00702 0.00029 -0.00673 0.00024 D14 3.13065 0.00055 0.01094 -0.00019 0.01075 3.14141 D15 -3.13458 -0.00043 -0.00700 0.00002 -0.00698 -3.14156 D16 -0.01090 0.00054 0.01096 -0.00046 0.01050 -0.00040 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.009634 0.001800 NO RMS Displacement 0.003002 0.001200 NO Predicted change in Energy=-2.891605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.959454 0.000058 2 6 0 -0.667847 1.270691 -0.000037 3 6 0 0.667847 1.270692 -0.000118 4 1 0 -1.360733 2.102031 0.000023 5 1 0 1.360733 2.102032 -0.000135 6 6 0 -1.131950 -0.146530 -0.000341 7 6 0 1.131951 -0.146529 0.000146 8 8 0 -2.245594 -0.587528 0.000186 9 8 0 2.245594 -0.587529 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327997 0.000000 3 C 2.327998 1.335695 0.000000 4 H 3.350267 1.082227 2.192319 0.000000 5 H 3.350267 2.192320 1.082227 2.721467 0.000000 6 C 1.393613 1.491278 2.290806 2.260170 3.357008 7 C 1.393614 2.290805 1.491277 3.357007 2.260170 8 O 2.276186 2.437676 3.455593 2.831379 4.498814 9 O 2.276186 3.455593 2.437678 4.498815 2.831381 6 7 8 9 6 C 0.000000 7 C 2.263901 0.000000 8 O 1.197782 3.406213 0.000000 9 O 3.406213 1.197783 4.491188 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971813 -0.000063 2 6 0 -0.667848 -1.258333 0.000032 3 6 0 0.667847 -1.258334 0.000112 4 1 0 -1.360734 -2.089672 -0.000028 5 1 0 1.360733 -2.089674 0.000130 6 6 0 -1.131950 0.158889 0.000336 7 6 0 1.131951 0.158887 -0.000152 8 8 0 -2.245594 0.599887 -0.000192 9 8 0 2.245594 0.599887 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8430608 2.4473201 1.8026344 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3589879023 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_M_ANYHDRIDE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289544581 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000116 -0.000092134 -0.000026295 2 6 0.000094403 -0.000044971 -0.000056562 3 6 -0.000094419 -0.000045283 0.000031384 4 1 -0.000016358 -0.000011982 -0.000006650 5 1 0.000016332 -0.000011976 0.000007415 6 6 -0.000014455 0.000111129 0.000153640 7 6 0.000015282 0.000110214 -0.000074542 8 8 0.000018704 -0.000007821 -0.000054367 9 8 -0.000019606 -0.000007175 0.000025976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153640 RMS 0.000059243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083712 RMS 0.000028630 Search for a local minimum. Step number 6 out of a maximum of 48 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 5 6 DE= -2.89D-05 DEPred=-2.89D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 4.2426D-01 8.8047D-02 Trust test= 9.99D-01 RLast= 2.93D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.01045 0.01160 0.01648 0.01783 0.02181 Eigenvalues --- 0.05512 0.12872 0.16000 0.22548 0.22731 Eigenvalues --- 0.25000 0.28035 0.31109 0.33206 0.34755 Eigenvalues --- 0.35185 0.37237 0.43022 0.59910 0.96954 Eigenvalues --- 0.97309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.07343134D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.71832 0.07071 0.19108 0.01989 Iteration 1 RMS(Cart)= 0.00041208 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63355 0.00003 0.00031 -0.00026 0.00005 2.63360 R2 2.63355 0.00003 0.00031 -0.00026 0.00005 2.63360 R3 2.52410 -0.00008 0.00018 -0.00035 -0.00017 2.52392 R4 2.04511 0.00000 0.00002 -0.00002 0.00000 2.04511 R5 2.81811 -0.00006 -0.00011 -0.00005 -0.00016 2.81795 R6 2.04511 0.00000 0.00002 -0.00002 0.00000 2.04511 R7 2.81811 -0.00006 -0.00011 -0.00005 -0.00016 2.81795 R8 2.26348 -0.00001 -0.00008 0.00008 0.00000 2.26348 R9 2.26348 -0.00002 -0.00008 0.00008 0.00000 2.26348 A1 1.89597 -0.00006 -0.00007 -0.00009 -0.00016 1.89581 A2 2.26561 0.00001 -0.00032 0.00043 0.00011 2.26572 A3 1.88726 0.00001 0.00005 -0.00003 0.00002 1.88729 A4 2.13031 -0.00003 0.00026 -0.00039 -0.00013 2.13018 A5 2.26561 0.00001 -0.00032 0.00042 0.00011 2.26572 A6 1.88726 0.00001 0.00005 -0.00003 0.00002 1.88729 A7 2.13031 -0.00003 0.00026 -0.00039 -0.00013 2.13018 A8 1.87714 0.00002 -0.00002 0.00008 0.00006 1.87720 A9 2.14173 -0.00002 0.00004 -0.00016 -0.00011 2.14162 A10 2.26431 0.00001 -0.00003 0.00008 0.00006 2.26437 A11 1.87714 0.00002 -0.00002 0.00008 0.00006 1.87720 A12 2.14173 -0.00002 0.00004 -0.00016 -0.00011 2.14162 A13 2.26432 0.00001 -0.00003 0.00008 0.00005 2.26437 D1 -0.00033 0.00002 0.00014 0.00059 0.00073 0.00040 D2 -3.14091 -0.00003 -0.00025 -0.00182 -0.00206 3.14021 D3 0.00008 0.00000 -0.00004 0.00018 0.00014 0.00021 D4 -3.14112 -0.00002 -0.00016 -0.00162 -0.00177 3.14029 D5 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D6 3.14136 0.00002 0.00008 0.00066 0.00074 -3.14108 D7 3.14139 0.00002 0.00007 0.00063 0.00070 -3.14109 D8 -0.00044 0.00003 0.00016 0.00131 0.00147 0.00103 D9 0.00050 -0.00003 -0.00019 -0.00123 -0.00142 -0.00092 D10 3.14098 0.00003 0.00024 0.00141 0.00164 -3.14056 D11 -3.14129 -0.00002 -0.00012 -0.00063 -0.00075 3.14114 D12 -0.00080 0.00004 0.00030 0.00200 0.00231 0.00150 D13 0.00024 -0.00002 -0.00008 -0.00098 -0.00105 -0.00081 D14 3.14141 0.00000 0.00005 0.00099 0.00103 -3.14074 D15 -3.14156 -0.00001 0.00000 -0.00036 -0.00036 3.14127 D16 -0.00040 0.00002 0.00012 0.00161 0.00173 0.00133 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001863 0.001800 NO RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-3.088333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.959482 0.000019 2 6 0 -0.667802 1.270679 -0.000123 3 6 0 0.667802 1.270679 0.000029 4 1 0 -1.360777 2.101943 -0.000249 5 1 0 1.360777 2.101943 0.000043 6 6 0 -1.131909 -0.146453 0.000645 7 6 0 1.131909 -0.146453 -0.000559 8 8 0 -2.245537 -0.587490 -0.000174 9 8 0 2.245537 -0.587490 0.000150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327999 0.000000 3 C 2.327999 1.335603 0.000000 4 H 3.350229 1.082227 2.192288 0.000000 5 H 3.350230 2.192289 1.082227 2.721553 0.000000 6 C 1.393641 1.491194 2.290681 2.260015 3.356898 7 C 1.393641 2.290681 1.491194 3.356898 2.260014 8 O 2.276140 2.437630 3.455479 2.831227 4.498727 9 O 2.276140 3.455479 2.437631 4.498728 2.831228 6 7 8 9 6 C 0.000000 7 C 2.263818 0.000000 8 O 1.197782 3.406120 0.000000 9 O 3.406120 1.197782 4.491074 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971860 -0.000025 2 6 0 -0.667802 -1.258301 0.000117 3 6 0 0.667801 -1.258301 -0.000035 4 1 0 -1.360777 -2.089565 0.000243 5 1 0 1.360777 -2.089565 -0.000048 6 6 0 -1.131909 0.158831 -0.000650 7 6 0 1.131909 0.158831 0.000553 8 8 0 -2.245537 0.599868 0.000168 9 8 0 2.245537 0.599868 -0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8432948 2.4474587 1.8027260 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3644833944 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_M_ANYHDRIDE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289544335 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000109 -0.000034149 0.000011564 2 6 -0.000010163 -0.000010487 0.000108634 3 6 0.000010212 -0.000010588 -0.000097768 4 1 -0.000009531 -0.000003891 0.000016239 5 1 0.000009500 -0.000003892 -0.000016514 6 6 -0.000027181 0.000024537 -0.000284717 7 6 0.000027352 0.000024151 0.000250337 8 8 0.000002568 0.000007037 0.000100349 9 8 -0.000002866 0.000007282 -0.000088125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284717 RMS 0.000083488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074644 RMS 0.000034217 Search for a local minimum. Step number 7 out of a maximum of 48 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 5 6 7 DE= 2.45D-07 DEPred=-3.09D-07 R=-7.94D-01 Trust test=-7.94D-01 RLast= 5.22D-03 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.01159 0.01238 0.01783 0.02093 0.05308 Eigenvalues --- 0.05958 0.12158 0.16000 0.22256 0.22731 Eigenvalues --- 0.25000 0.27930 0.31109 0.33479 0.34755 Eigenvalues --- 0.35248 0.37264 0.43022 0.57331 0.96954 Eigenvalues --- 0.97337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.74790610D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.33787 0.67976 -0.00439 -0.03125 0.01801 Iteration 1 RMS(Cart)= 0.00028036 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 0.00003 -0.00003 0.00010 0.00007 2.63367 R2 2.63360 0.00003 -0.00003 0.00010 0.00007 2.63367 R3 2.52392 0.00002 0.00005 -0.00002 0.00003 2.52395 R4 2.04511 0.00000 -0.00001 0.00002 0.00001 2.04512 R5 2.81795 -0.00001 0.00007 -0.00012 -0.00005 2.81790 R6 2.04511 0.00000 -0.00001 0.00002 0.00001 2.04512 R7 2.81795 -0.00001 0.00007 -0.00012 -0.00005 2.81790 R8 2.26348 -0.00001 -0.00003 0.00002 -0.00001 2.26347 R9 2.26348 -0.00001 -0.00003 0.00002 -0.00001 2.26347 A1 1.89581 -0.00001 0.00002 -0.00005 -0.00003 1.89579 A2 2.26572 0.00001 -0.00010 0.00012 0.00002 2.26573 A3 1.88729 0.00000 -0.00002 0.00003 0.00002 1.88730 A4 2.13018 -0.00001 0.00012 -0.00015 -0.00003 2.13015 A5 2.26572 0.00001 -0.00010 0.00012 0.00002 2.26573 A6 1.88729 0.00000 -0.00002 0.00003 0.00002 1.88730 A7 2.13018 -0.00001 0.00012 -0.00015 -0.00003 2.13015 A8 1.87720 0.00000 0.00001 -0.00001 0.00000 1.87720 A9 2.14162 0.00001 0.00005 -0.00004 0.00001 2.14163 A10 2.26437 -0.00001 -0.00005 0.00005 0.00000 2.26436 A11 1.87720 0.00000 0.00001 -0.00001 0.00000 1.87719 A12 2.14162 0.00001 0.00005 -0.00004 0.00001 2.14163 A13 2.26437 -0.00001 -0.00005 0.00005 -0.00001 2.26436 D1 0.00040 -0.00003 -0.00041 0.00000 -0.00041 -0.00001 D2 3.14021 0.00007 0.00136 0.00002 0.00138 3.14159 D3 0.00021 -0.00002 -0.00018 -0.00001 -0.00020 0.00001 D4 3.14029 0.00007 0.00125 0.00004 0.00129 3.14158 D5 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 D6 -3.14108 -0.00004 -0.00050 -0.00001 -0.00051 -3.14159 D7 -3.14109 -0.00004 -0.00048 -0.00001 -0.00050 -3.14159 D8 0.00103 -0.00007 -0.00100 -0.00003 -0.00102 0.00001 D9 -0.00092 0.00007 0.00091 0.00002 0.00092 0.00000 D10 -3.14056 -0.00004 -0.00102 -0.00001 -0.00103 3.14159 D11 3.14114 0.00004 0.00045 0.00000 0.00046 -3.14159 D12 0.00150 -0.00007 -0.00148 -0.00002 -0.00150 0.00000 D13 -0.00081 0.00006 0.00077 0.00003 0.00080 -0.00001 D14 -3.14074 -0.00003 -0.00079 -0.00004 -0.00083 -3.14158 D15 3.14127 0.00003 0.00030 0.00001 0.00032 3.14158 D16 0.00133 -0.00006 -0.00126 -0.00005 -0.00131 0.00002 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-3.557863D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3936 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3356 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4912 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0822 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4912 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1978 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1978 -DE/DX = 0.0 ! ! A1 A(6,1,7) 108.622 -DE/DX = 0.0 ! ! A2 A(3,2,4) 129.8159 -DE/DX = 0.0 ! ! A3 A(3,2,6) 108.1335 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.0506 -DE/DX = 0.0 ! ! A5 A(2,3,5) 129.816 -DE/DX = 0.0 ! ! A6 A(2,3,7) 108.1335 -DE/DX = 0.0 ! ! A7 A(5,3,7) 122.0505 -DE/DX = 0.0 ! ! A8 A(1,6,2) 107.5555 -DE/DX = 0.0 ! ! A9 A(1,6,8) 122.7056 -DE/DX = 0.0 ! ! A10 A(2,6,8) 129.7388 -DE/DX = 0.0 ! ! A11 A(1,7,3) 107.5555 -DE/DX = 0.0 ! ! A12 A(1,7,9) 122.7056 -DE/DX = 0.0 ! ! A13 A(3,7,9) 129.7389 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 0.0226 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 179.9205 -DE/DX = 0.0001 ! ! D3 D(6,1,7,3) 0.0121 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) 179.9253 -DE/DX = 0.0001 ! ! D5 D(4,2,3,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(4,2,3,7) -179.9708 -DE/DX = 0.0 ! ! D7 D(6,2,3,5) -179.9714 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.0591 -DE/DX = -0.0001 ! ! D9 D(3,2,6,1) -0.0528 -DE/DX = 0.0001 ! ! D10 D(3,2,6,8) 180.0589 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) -180.0257 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) 0.086 -DE/DX = -0.0001 ! ! D13 D(2,3,7,1) -0.0463 -DE/DX = 0.0001 ! ! D14 D(2,3,7,9) -179.9514 -DE/DX = 0.0 ! ! D15 D(5,3,7,1) 179.9813 -DE/DX = 0.0 ! ! D16 D(5,3,7,9) 0.0762 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.959482 0.000019 2 6 0 -0.667802 1.270679 -0.000123 3 6 0 0.667802 1.270679 0.000029 4 1 0 -1.360777 2.101943 -0.000249 5 1 0 1.360777 2.101943 0.000043 6 6 0 -1.131909 -0.146453 0.000645 7 6 0 1.131909 -0.146453 -0.000559 8 8 0 -2.245537 -0.587490 -0.000174 9 8 0 2.245537 -0.587490 0.000150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327999 0.000000 3 C 2.327999 1.335603 0.000000 4 H 3.350229 1.082227 2.192288 0.000000 5 H 3.350230 2.192289 1.082227 2.721553 0.000000 6 C 1.393641 1.491194 2.290681 2.260015 3.356898 7 C 1.393641 2.290681 1.491194 3.356898 2.260014 8 O 2.276140 2.437630 3.455479 2.831227 4.498727 9 O 2.276140 3.455479 2.437631 4.498728 2.831228 6 7 8 9 6 C 0.000000 7 C 2.263818 0.000000 8 O 1.197782 3.406120 0.000000 9 O 3.406120 1.197782 4.491074 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971860 -0.000025 2 6 0 -0.667802 -1.258301 0.000117 3 6 0 0.667801 -1.258301 -0.000035 4 1 0 -1.360777 -2.089565 0.000243 5 1 0 1.360777 -2.089565 -0.000048 6 6 0 -1.131909 0.158831 -0.000650 7 6 0 1.131909 0.158831 0.000553 8 8 0 -2.245537 0.599868 0.000168 9 8 0 2.245537 0.599868 -0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8432948 2.4474587 1.8027260 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22793 -19.18057 -19.18057 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25824 -10.25736 -1.15255 -1.08985 -1.05186 Alpha occ. eigenvalues -- -0.85818 -0.70973 -0.64291 -0.60603 -0.52412 Alpha occ. eigenvalues -- -0.50826 -0.48822 -0.47198 -0.45193 -0.42645 Alpha occ. eigenvalues -- -0.42010 -0.34702 -0.33137 -0.32674 -0.29928 Alpha virt. eigenvalues -- -0.11712 0.02379 0.05103 0.08977 0.12217 Alpha virt. eigenvalues -- 0.14151 0.18414 0.21129 0.27819 0.29618 Alpha virt. eigenvalues -- 0.38961 0.39430 0.46757 0.48053 0.49207 Alpha virt. eigenvalues -- 0.55424 0.55905 0.58266 0.59879 0.62342 Alpha virt. eigenvalues -- 0.63886 0.64856 0.74307 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80603 0.84893 0.89712 0.92559 0.95138 Alpha virt. eigenvalues -- 0.96293 0.99205 1.01926 1.02253 1.07479 Alpha virt. eigenvalues -- 1.12098 1.12772 1.29043 1.31572 1.34270 Alpha virt. eigenvalues -- 1.35573 1.41025 1.46619 1.49177 1.50486 Alpha virt. eigenvalues -- 1.59366 1.70040 1.73203 1.73933 1.76528 Alpha virt. eigenvalues -- 1.76962 1.77835 1.78249 1.79954 1.90513 Alpha virt. eigenvalues -- 1.92713 1.97067 2.03897 2.05355 2.10197 Alpha virt. eigenvalues -- 2.22311 2.24738 2.27980 2.30517 2.49429 Alpha virt. eigenvalues -- 2.50507 2.59195 2.61030 2.61893 2.66445 Alpha virt. eigenvalues -- 2.73554 2.79887 2.90843 2.95320 3.00334 Alpha virt. eigenvalues -- 3.12303 3.20111 3.93495 3.97149 4.07770 Alpha virt. eigenvalues -- 4.31388 4.33418 4.42570 4.78288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316806 -0.097194 -0.097194 0.002361 0.002361 0.229021 2 C -0.097194 5.221364 0.464454 0.358010 -0.029653 0.337191 3 C -0.097194 0.464454 5.221364 -0.029653 0.358010 -0.028201 4 H 0.002361 0.358010 -0.029653 0.501439 -0.001871 -0.027267 5 H 0.002361 -0.029653 0.358010 -0.001871 0.501439 0.004140 6 C 0.229021 0.337191 -0.028201 -0.027267 0.004140 4.302625 7 C 0.229021 -0.028201 0.337191 0.004140 -0.027267 -0.038059 8 O -0.062880 -0.069351 0.004180 -0.000043 -0.000037 0.608668 9 O -0.062880 0.004180 -0.069351 -0.000037 -0.000043 -0.000110 7 8 9 1 O 0.229021 -0.062880 -0.062880 2 C -0.028201 -0.069351 0.004180 3 C 0.337191 0.004180 -0.069351 4 H 0.004140 -0.000043 -0.000037 5 H -0.027267 -0.000037 -0.000043 6 C -0.038059 0.608668 -0.000110 7 C 4.302625 -0.000110 0.608668 8 O -0.000110 7.934006 -0.000026 9 O 0.608668 -0.000026 7.934006 Mulliken charges: 1 1 O -0.459419 2 C -0.160799 3 C -0.160799 4 H 0.192922 5 H 0.192922 6 C 0.611993 7 C 0.611992 8 O -0.414406 9 O -0.414406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459419 2 C 0.032123 3 C 0.032123 6 C 0.611993 7 C 0.611992 8 O -0.414406 9 O -0.414406 Electronic spatial extent (au): = 611.6968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0715 Z= -0.0001 Tot= 4.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9575 YY= -35.6254 ZZ= -36.7061 XY= 0.0000 XZ= 0.0033 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1945 YY= 4.1376 ZZ= 3.0569 XY= 0.0000 XZ= 0.0033 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4528 ZZZ= -0.0002 XYY= 0.0000 XXY= -11.1330 XXZ= 0.0000 XZZ= 0.0000 YZZ= 4.2868 YYZ= 0.0008 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7772 YYYY= -199.1536 ZZZZ= -31.0825 XXXY= 0.0000 XXXZ= -0.0040 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= -0.0057 ZZZY= 0.0031 XXYY= -108.4871 XXZZ= -80.8933 YYZZ= -43.5447 XXYZ= 0.0004 YYXZ= -0.0033 ZZXY= 0.0000 N-N= 2.743644833944D+02 E-N=-1.436273246391D+03 KE= 3.759868927811D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C4H2O3|JCW311|19-M ar-2014|0||# opt freq b3lyp/6-31g(d) geom=connectivity||opt_m_anhydrid e_AM1||0,1|O,-0.000000093,-0.959482331,0.0000192563|C,-0.6678015344,1. 2706788454,-0.0001225933|C,0.6678015183,1.2706791574,0.0000293637|H,-1 .3607767309,2.1019426925,-0.0002491932|H,1.3607766824,2.1019430655,0.0 000425568|C,-1.131908727,-0.1464532299,0.0006445953|C,1.1319088822,-0. 1464528042,-0.0005587471|O,-2.245537009,-0.587489926,-0.0001740063|O,2 .2455370032,-0.5874904698,0.0001497677||Version=EM64W-G09RevD.01|State =1-A|HF=-379.2895443|RMSD=4.572e-009|RMSF=8.349e-005|Dipole=0.0000003, 1.6018376,0.0000304|Quadrupole=-5.3489344,3.0762157,2.2727187,0.000002 ,-0.0024638,-0.0001986|PG=C01 [X(C4H2O3)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 11:37:11 2014. 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=-5,116=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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_M_ANYHDRIDE_631g.chk" ------------------- opt_m_anhydride_AM1 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.000000093,-0.959482331,0.0000192563 C,0,-0.6678015344,1.2706788454,-0.0001225933 C,0,0.6678015183,1.2706791574,0.0000293637 H,0,-1.3607767309,2.1019426925,-0.0002491932 H,0,1.3607766824,2.1019430655,0.0000425568 C,0,-1.131908727,-0.1464532299,0.0006445953 C,0,1.1319088822,-0.1464528042,-0.0005587471 O,0,-2.245537009,-0.587489926,-0.0001740063 O,0,2.2455370032,-0.5874904698,0.0001497677 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3936 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3356 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0822 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4912 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0822 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4912 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1978 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1978 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 108.622 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 129.8159 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 108.1335 calculate D2E/DX2 analytically ! ! A4 A(4,2,6) 122.0506 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 129.816 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 108.1335 calculate D2E/DX2 analytically ! ! A7 A(5,3,7) 122.0505 calculate D2E/DX2 analytically ! ! A8 A(1,6,2) 107.5555 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 122.7056 calculate D2E/DX2 analytically ! ! A10 A(2,6,8) 129.7388 calculate D2E/DX2 analytically ! ! A11 A(1,7,3) 107.5555 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 122.7056 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 129.7389 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,2) 0.0226 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,8) 179.9205 calculate D2E/DX2 analytically ! ! D3 D(6,1,7,3) 0.0121 calculate D2E/DX2 analytically ! ! D4 D(6,1,7,9) 179.9253 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) -0.0012 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,7) -179.9708 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,5) -179.9714 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 0.0591 calculate D2E/DX2 analytically ! ! D9 D(3,2,6,1) -0.0528 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,8) -179.9411 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,1) 179.9743 calculate D2E/DX2 analytically ! ! D12 D(4,2,6,8) 0.086 calculate D2E/DX2 analytically ! ! D13 D(2,3,7,1) -0.0463 calculate D2E/DX2 analytically ! ! D14 D(2,3,7,9) -179.9514 calculate D2E/DX2 analytically ! ! D15 D(5,3,7,1) 179.9813 calculate D2E/DX2 analytically ! ! D16 D(5,3,7,9) 0.0762 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.959482 0.000019 2 6 0 -0.667802 1.270679 -0.000123 3 6 0 0.667802 1.270679 0.000029 4 1 0 -1.360777 2.101943 -0.000249 5 1 0 1.360777 2.101943 0.000043 6 6 0 -1.131909 -0.146453 0.000645 7 6 0 1.131909 -0.146453 -0.000559 8 8 0 -2.245537 -0.587490 -0.000174 9 8 0 2.245537 -0.587490 0.000150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327999 0.000000 3 C 2.327999 1.335603 0.000000 4 H 3.350229 1.082227 2.192288 0.000000 5 H 3.350230 2.192289 1.082227 2.721553 0.000000 6 C 1.393641 1.491194 2.290681 2.260015 3.356898 7 C 1.393641 2.290681 1.491194 3.356898 2.260014 8 O 2.276140 2.437630 3.455479 2.831227 4.498727 9 O 2.276140 3.455479 2.437631 4.498728 2.831228 6 7 8 9 6 C 0.000000 7 C 2.263818 0.000000 8 O 1.197782 3.406120 0.000000 9 O 3.406120 1.197782 4.491074 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.971860 -0.000025 2 6 0 -0.667802 -1.258301 0.000117 3 6 0 0.667801 -1.258301 -0.000035 4 1 0 -1.360777 -2.089565 0.000243 5 1 0 1.360777 -2.089565 -0.000048 6 6 0 -1.131909 0.158831 -0.000650 7 6 0 1.131909 0.158831 0.000553 8 8 0 -2.245537 0.599868 0.000168 9 8 0 2.245537 0.599868 -0.000156 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8432948 2.4474587 1.8027260 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3644833944 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\OPT_M_ANYHDRIDE_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289544335 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 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=18905727. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.00D-15 3.33D-09 XBig12= 1.20D+02 9.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.00D-15 3.33D-09 XBig12= 2.24D+01 9.45D-01. 27 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 6.27D-01 1.64D-01. 27 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 4.68D-03 1.75D-02. 27 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 1.36D-05 8.43D-04. 26 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 1.54D-08 2.78D-05. 9 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 9.07D-12 5.37D-07. 1 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 4.34D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 171 with 30 vectors. Isotropic polarizability for W= 0.000000 44.15 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22793 -19.18057 -19.18057 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25824 -10.25736 -1.15255 -1.08985 -1.05186 Alpha occ. eigenvalues -- -0.85818 -0.70973 -0.64291 -0.60603 -0.52412 Alpha occ. eigenvalues -- -0.50826 -0.48822 -0.47198 -0.45193 -0.42645 Alpha occ. eigenvalues -- -0.42010 -0.34702 -0.33137 -0.32674 -0.29928 Alpha virt. eigenvalues -- -0.11712 0.02379 0.05103 0.08977 0.12217 Alpha virt. eigenvalues -- 0.14151 0.18414 0.21129 0.27819 0.29618 Alpha virt. eigenvalues -- 0.38961 0.39430 0.46757 0.48053 0.49207 Alpha virt. eigenvalues -- 0.55424 0.55905 0.58266 0.59879 0.62342 Alpha virt. eigenvalues -- 0.63886 0.64856 0.74307 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80603 0.84893 0.89712 0.92559 0.95138 Alpha virt. eigenvalues -- 0.96293 0.99205 1.01926 1.02253 1.07479 Alpha virt. eigenvalues -- 1.12098 1.12772 1.29043 1.31572 1.34270 Alpha virt. eigenvalues -- 1.35573 1.41025 1.46619 1.49177 1.50486 Alpha virt. eigenvalues -- 1.59366 1.70040 1.73203 1.73933 1.76528 Alpha virt. eigenvalues -- 1.76962 1.77835 1.78249 1.79954 1.90513 Alpha virt. eigenvalues -- 1.92713 1.97067 2.03897 2.05355 2.10197 Alpha virt. eigenvalues -- 2.22311 2.24738 2.27980 2.30517 2.49429 Alpha virt. eigenvalues -- 2.50507 2.59195 2.61030 2.61893 2.66445 Alpha virt. eigenvalues -- 2.73554 2.79887 2.90843 2.95320 3.00334 Alpha virt. eigenvalues -- 3.12303 3.20111 3.93495 3.97149 4.07770 Alpha virt. eigenvalues -- 4.31388 4.33418 4.42570 4.78288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316805 -0.097194 -0.097194 0.002361 0.002361 0.229021 2 C -0.097194 5.221364 0.464454 0.358010 -0.029653 0.337191 3 C -0.097194 0.464454 5.221364 -0.029653 0.358010 -0.028201 4 H 0.002361 0.358010 -0.029653 0.501439 -0.001871 -0.027267 5 H 0.002361 -0.029653 0.358010 -0.001871 0.501439 0.004140 6 C 0.229021 0.337191 -0.028201 -0.027267 0.004140 4.302625 7 C 0.229021 -0.028201 0.337191 0.004140 -0.027267 -0.038059 8 O -0.062880 -0.069351 0.004180 -0.000043 -0.000037 0.608668 9 O -0.062880 0.004180 -0.069351 -0.000037 -0.000043 -0.000110 7 8 9 1 O 0.229021 -0.062880 -0.062880 2 C -0.028201 -0.069351 0.004180 3 C 0.337191 0.004180 -0.069351 4 H 0.004140 -0.000043 -0.000037 5 H -0.027267 -0.000037 -0.000043 6 C -0.038059 0.608668 -0.000110 7 C 4.302625 -0.000110 0.608668 8 O -0.000110 7.934006 -0.000026 9 O 0.608668 -0.000026 7.934006 Mulliken charges: 1 1 O -0.459419 2 C -0.160799 3 C -0.160799 4 H 0.192922 5 H 0.192922 6 C 0.611993 7 C 0.611993 8 O -0.414406 9 O -0.414406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459419 2 C 0.032122 3 C 0.032123 6 C 0.611993 7 C 0.611993 8 O -0.414406 9 O -0.414406 APT charges: 1 1 O -0.784380 2 C -0.085764 3 C -0.085765 4 H 0.086423 5 H 0.086423 6 C 1.035310 7 C 1.035310 8 O -0.643778 9 O -0.643777 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.784380 2 C 0.000658 3 C 0.000658 6 C 1.035310 7 C 1.035310 8 O -0.643778 9 O -0.643777 Electronic spatial extent (au): = 611.6968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0715 Z= -0.0001 Tot= 4.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9575 YY= -35.6254 ZZ= -36.7061 XY= 0.0000 XZ= 0.0033 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1945 YY= 4.1376 ZZ= 3.0569 XY= 0.0000 XZ= 0.0033 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4528 ZZZ= -0.0002 XYY= 0.0000 XXY= -11.1330 XXZ= 0.0000 XZZ= 0.0000 YZZ= 4.2868 YYZ= 0.0008 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7773 YYYY= -199.1536 ZZZZ= -31.0825 XXXY= 0.0000 XXXZ= -0.0040 YYYX= 0.0000 YYYZ= 0.0014 ZZZX= -0.0057 ZZZY= 0.0031 XXYY= -108.4871 XXZZ= -80.8933 YYZZ= -43.5447 XXYZ= 0.0004 YYXZ= -0.0033 ZZXY= 0.0000 N-N= 2.743644833944D+02 E-N=-1.436273243607D+03 KE= 3.759868918720D+02 Exact polarizability: 71.234 0.000 41.291 -0.006 -0.001 19.919 Approx polarizability: 142.005 0.000 59.988 -0.029 0.000 29.984 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 --- -10.6709 -7.5576 -0.0010 0.0002 0.0004 11.2926 Low frequencies --- 167.7919 263.9156 400.3710 Diagonal vibrational polarizability: 11.2421215 5.5886785 5.4847370 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 -- 167.7917 263.9156 400.3710 Red. masses -- 15.3948 4.1725 12.9163 Frc consts -- 0.2554 0.1712 1.2199 IR Inten -- 3.0236 0.0000 10.6172 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.35 0.00 2 6 0.00 0.00 0.08 0.00 0.00 0.32 0.02 0.24 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.32 -0.02 0.24 0.00 4 1 0.00 0.00 -0.12 0.00 0.00 0.60 -0.04 0.29 0.00 5 1 0.00 0.00 -0.12 0.00 0.00 -0.60 0.04 0.29 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.13 -0.02 0.13 0.00 7 6 0.00 0.00 0.11 0.00 0.00 -0.13 0.02 0.13 0.00 8 8 0.00 0.00 -0.48 0.00 0.00 -0.14 -0.25 -0.47 0.00 9 8 0.00 0.00 -0.48 0.00 0.00 0.14 0.25 -0.47 0.00 4 5 6 A A A Frequencies -- 558.2653 636.4047 639.7723 Red. masses -- 4.7675 10.6704 2.5031 Frc consts -- 0.8754 2.5462 0.6036 IR Inten -- 2.3505 0.5095 0.7812 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.15 2 6 -0.16 0.17 0.00 0.03 -0.03 0.00 0.00 0.00 -0.01 3 6 -0.16 -0.17 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.01 4 1 -0.43 0.40 0.00 -0.28 0.24 0.00 0.00 0.00 0.66 5 1 -0.43 -0.40 0.00 0.28 0.24 0.00 0.00 0.00 0.66 6 6 0.13 0.13 0.00 0.38 0.02 0.00 0.00 0.00 -0.22 7 6 0.13 -0.13 0.00 -0.38 0.02 0.00 0.00 0.00 -0.22 8 8 -0.02 -0.23 0.00 0.40 -0.13 0.00 0.00 0.00 0.06 9 8 -0.02 0.23 0.00 -0.40 -0.13 0.00 0.00 0.00 0.06 7 8 9 A A A Frequencies -- 702.9836 762.0711 853.5053 Red. masses -- 8.8097 8.2987 1.8578 Frc consts -- 2.5651 2.8396 0.7974 IR Inten -- 34.7852 0.0000 68.8437 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 2 6 0.35 0.22 0.00 0.00 0.00 -0.21 0.00 0.00 0.12 3 6 0.35 -0.22 0.00 0.00 0.00 0.21 0.00 0.00 0.12 4 1 0.32 0.25 0.00 0.00 0.00 -0.42 0.00 0.00 -0.68 5 1 0.32 -0.25 0.00 0.00 0.00 0.42 0.00 0.00 -0.68 6 6 -0.03 0.33 0.00 0.00 0.00 0.51 0.00 0.00 -0.14 7 6 -0.03 -0.33 0.00 0.00 0.00 -0.51 0.00 0.00 -0.14 8 8 -0.21 0.06 0.00 0.00 0.00 -0.13 0.00 0.00 0.03 9 8 -0.21 -0.06 0.00 0.00 0.00 0.13 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 876.9571 911.5417 977.5399 Red. masses -- 9.4422 9.0452 1.2858 Frc consts -- 4.2784 4.4281 0.7239 IR Inten -- 6.0532 112.8356 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.48 0.00 0.62 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.44 0.00 0.01 -0.12 0.00 0.00 0.00 -0.11 3 6 0.01 -0.44 0.00 0.01 0.12 0.00 0.00 0.00 0.11 4 1 -0.12 -0.39 0.00 0.29 -0.36 0.00 0.00 0.00 0.70 5 1 0.12 -0.39 0.00 0.29 0.36 0.00 0.00 0.00 -0.70 6 6 -0.07 0.07 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 7 6 0.07 0.07 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 8 8 -0.10 0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 9 8 0.10 0.07 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1065.4343 1086.0402 1277.8229 Red. masses -- 3.2595 1.1619 6.9535 Frc consts -- 2.1800 0.8075 6.6895 IR Inten -- 48.3441 22.2515 158.5825 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.26 0.00 2 6 -0.09 -0.17 0.00 0.04 0.04 0.00 0.04 -0.13 0.00 3 6 -0.09 0.17 0.00 -0.04 0.04 0.00 -0.04 -0.13 0.00 4 1 0.33 -0.54 0.00 0.58 -0.40 0.00 0.32 -0.37 0.00 5 1 0.33 0.54 0.00 -0.58 -0.40 0.00 -0.32 -0.37 0.00 6 6 0.11 0.22 0.00 -0.01 -0.03 0.00 0.16 0.41 0.00 7 6 0.11 -0.22 0.00 0.01 -0.03 0.00 -0.16 0.41 0.00 8 8 0.00 -0.03 0.00 0.03 0.00 0.00 -0.05 -0.06 0.00 9 8 0.00 0.03 0.00 -0.03 0.00 0.00 0.05 -0.06 0.00 16 17 18 A A A Frequencies -- 1341.5990 1666.0342 1867.0115 Red. masses -- 1.7671 6.6306 12.8612 Frc consts -- 1.8739 10.8435 26.4135 IR Inten -- 2.5832 2.9099 557.6637 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.07 0.16 0.00 0.50 -0.04 0.00 -0.05 0.03 0.00 3 6 -0.07 -0.16 0.00 -0.50 -0.04 0.00 -0.05 -0.03 0.00 4 1 0.58 -0.36 0.00 -0.01 0.49 0.00 0.10 -0.07 0.00 5 1 0.58 0.36 0.00 0.01 0.49 0.00 0.10 0.07 0.00 6 6 -0.02 -0.04 0.00 0.00 -0.03 0.00 0.51 -0.27 0.00 7 6 -0.02 0.04 0.00 0.00 -0.03 0.00 0.51 0.27 0.00 8 8 0.03 -0.01 0.00 -0.03 0.03 0.00 -0.35 0.15 0.00 9 8 0.03 0.01 0.00 0.03 0.03 0.00 -0.35 -0.15 0.00 19 20 21 A A A Frequencies -- 1928.9109 3264.1338 3283.9205 Red. masses -- 12.6089 1.0895 1.1088 Frc consts -- 27.6408 6.8392 7.0449 IR Inten -- 56.7689 0.1180 0.1641 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 0.00 -0.04 -0.05 0.00 -0.05 -0.05 0.00 3 6 0.04 0.03 0.00 -0.04 0.05 0.00 0.05 -0.05 0.00 4 1 0.12 -0.07 0.00 0.45 0.54 0.00 0.45 0.54 0.00 5 1 -0.12 -0.07 0.00 0.45 -0.54 0.00 -0.45 0.54 0.00 6 6 0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.72402 737.393941001.11788 X 1.00000 0.00000 -0.00002 Y 0.00000 1.00000 0.00003 Z 0.00002 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32843 0.11746 0.08652 Rotational constants (GHZ): 6.84329 2.44746 1.80273 Zero-point vibrational energy 146734.1 (Joules/Mol) 35.07029 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.41 379.72 576.04 803.22 915.64 (Kelvin) 920.49 1011.44 1096.45 1228.00 1261.74 1311.50 1406.46 1532.92 1562.57 1838.50 1930.26 2397.05 2686.21 2775.27 4696.35 4724.82 Zero-point correction= 0.055888 (Hartree/Particle) Thermal correction to Energy= 0.061072 Thermal correction to Enthalpy= 0.062016 Thermal correction to Gibbs Free Energy= 0.026815 Sum of electronic and zero-point Energies= -379.233656 Sum of electronic and thermal Energies= -379.228472 Sum of electronic and thermal Enthalpies= -379.227528 Sum of electronic and thermal Free Energies= -379.262729 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.323 18.571 74.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.546 12.609 7.662 Vibration 1 0.625 1.882 2.460 Vibration 2 0.670 1.739 1.636 Vibration 3 0.766 1.469 0.961 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.463508D-12 -12.333943 -28.399953 Total V=0 0.235901D+14 13.372729 30.791847 Vib (Bot) 0.769567D-25 -25.113753 -57.826554 Vib (Bot) 1 0.120191D+01 0.079872 0.183911 Vib (Bot) 2 0.734536D+00 -0.133987 -0.308517 Vib (Bot) 3 0.445057D+00 -0.351584 -0.809553 Vib (Bot) 4 0.278873D+00 -0.554594 -1.277000 Vib (V=0) 0.391669D+01 0.592919 1.365246 Vib (V=0) 1 0.180176D+01 0.255698 0.588765 Vib (V=0) 2 0.138856D+01 0.142565 0.328269 Vib (V=0) 3 0.116938D+01 0.067957 0.156478 Vib (V=0) 4 0.107251D+01 0.030402 0.070004 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157948D+06 5.198514 11.970020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000096 -0.000034098 0.000011562 2 6 -0.000010168 -0.000010519 0.000108638 3 6 0.000010204 -0.000010612 -0.000097770 4 1 -0.000009532 -0.000003881 0.000016239 5 1 0.000009506 -0.000003880 -0.000016514 6 6 -0.000027193 0.000024510 -0.000284717 7 6 0.000027396 0.000024111 0.000250339 8 8 0.000002611 0.000007059 0.000100350 9 8 -0.000002920 0.000007309 -0.000088126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284717 RMS 0.000083488 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074646 RMS 0.000034217 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 --- 0.01255 0.01285 0.01738 0.01993 0.05506 Eigenvalues --- 0.05931 0.09194 0.10201 0.13144 0.21003 Eigenvalues --- 0.21828 0.23560 0.24838 0.30053 0.31212 Eigenvalues --- 0.34344 0.37709 0.37782 0.59052 0.93220 Eigenvalues --- 0.94349 Angle between quadratic step and forces= 18.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028743 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63360 0.00003 0.00000 0.00010 0.00010 2.63370 R2 2.63360 0.00003 0.00000 0.00010 0.00010 2.63370 R3 2.52392 0.00002 0.00000 0.00002 0.00002 2.52395 R4 2.04511 0.00000 0.00000 0.00001 0.00001 2.04512 R5 2.81795 -0.00001 0.00000 -0.00005 -0.00005 2.81789 R6 2.04511 0.00000 0.00000 0.00001 0.00001 2.04512 R7 2.81795 -0.00001 0.00000 -0.00005 -0.00005 2.81789 R8 2.26348 -0.00001 0.00000 -0.00001 -0.00001 2.26347 R9 2.26348 -0.00001 0.00000 -0.00001 -0.00001 2.26347 A1 1.89581 -0.00001 0.00000 -0.00006 -0.00006 1.89576 A2 2.26572 0.00001 0.00000 0.00009 0.00009 2.26581 A3 1.88729 0.00000 0.00000 0.00002 0.00002 1.88730 A4 2.13018 -0.00001 0.00000 -0.00011 -0.00011 2.13008 A5 2.26572 0.00001 0.00000 0.00009 0.00009 2.26581 A6 1.88729 0.00000 0.00000 0.00002 0.00002 1.88730 A7 2.13018 -0.00001 0.00000 -0.00011 -0.00011 2.13008 A8 1.87720 0.00000 0.00000 0.00001 0.00001 1.87721 A9 2.14162 0.00001 0.00000 0.00002 0.00002 2.14164 A10 2.26437 -0.00001 0.00000 -0.00003 -0.00003 2.26434 A11 1.87720 0.00000 0.00000 0.00001 0.00001 1.87721 A12 2.14162 0.00001 0.00000 0.00002 0.00002 2.14164 A13 2.26437 -0.00001 0.00000 -0.00003 -0.00003 2.26434 D1 0.00040 -0.00003 0.00000 -0.00040 -0.00040 0.00000 D2 3.14021 0.00007 0.00000 0.00139 0.00139 -3.14159 D3 0.00021 -0.00002 0.00000 -0.00021 -0.00021 0.00000 D4 3.14029 0.00007 0.00000 0.00130 0.00130 -3.14159 D5 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 D6 -3.14108 -0.00004 0.00000 -0.00051 -0.00051 3.14159 D7 -3.14109 -0.00004 0.00000 -0.00050 -0.00050 -3.14159 D8 0.00103 -0.00007 0.00000 -0.00103 -0.00103 0.00000 D9 -0.00092 0.00007 0.00000 0.00092 0.00092 0.00000 D10 -3.14056 -0.00004 0.00000 -0.00103 -0.00103 3.14159 D11 3.14114 0.00004 0.00000 0.00045 0.00045 -3.14159 D12 0.00150 -0.00007 0.00000 -0.00150 -0.00150 0.00000 D13 -0.00081 0.00006 0.00000 0.00081 0.00081 0.00000 D14 -3.14074 -0.00003 0.00000 -0.00085 -0.00085 3.14159 D15 3.14127 0.00003 0.00000 0.00033 0.00033 3.14159 D16 0.00133 -0.00006 0.00000 -0.00133 -0.00133 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-3.608036D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3936 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3356 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4912 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0822 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4912 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1978 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1978 -DE/DX = 0.0 ! ! A1 A(6,1,7) 108.622 -DE/DX = 0.0 ! ! A2 A(3,2,4) 129.8159 -DE/DX = 0.0 ! ! A3 A(3,2,6) 108.1335 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.0506 -DE/DX = 0.0 ! ! A5 A(2,3,5) 129.816 -DE/DX = 0.0 ! ! A6 A(2,3,7) 108.1335 -DE/DX = 0.0 ! ! A7 A(5,3,7) 122.0505 -DE/DX = 0.0 ! ! A8 A(1,6,2) 107.5555 -DE/DX = 0.0 ! ! A9 A(1,6,8) 122.7056 -DE/DX = 0.0 ! ! A10 A(2,6,8) 129.7388 -DE/DX = 0.0 ! ! A11 A(1,7,3) 107.5555 -DE/DX = 0.0 ! ! A12 A(1,7,9) 122.7056 -DE/DX = 0.0 ! ! A13 A(3,7,9) 129.7389 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) 0.0226 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) -180.0795 -DE/DX = 0.0001 ! ! D3 D(6,1,7,3) 0.0121 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) -180.0747 -DE/DX = 0.0001 ! ! D5 D(4,2,3,5) -0.0012 -DE/DX = 0.0 ! ! D6 D(4,2,3,7) 180.0292 -DE/DX = 0.0 ! ! D7 D(6,2,3,5) -179.9714 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.0591 -DE/DX = -0.0001 ! ! D9 D(3,2,6,1) -0.0528 -DE/DX = 0.0001 ! ! D10 D(3,2,6,8) 180.0589 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) -180.0257 -DE/DX = 0.0 ! ! D12 D(4,2,6,8) 0.086 -DE/DX = -0.0001 ! ! D13 D(2,3,7,1) -0.0463 -DE/DX = 0.0001 ! ! D14 D(2,3,7,9) 180.0486 -DE/DX = 0.0 ! ! D15 D(5,3,7,1) 179.9813 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 11:37:56 2014.