Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 39748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\maleic anhydr ide_631.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.00046 -0.957 0. C -0.00032 1.30067 0.67432 C -0.00032 1.30067 -0.67432 H -0.00116 2.13129 1.38092 H -0.00116 2.13129 -1.38092 C 0.00009 -0.12371 1.13648 C 0.00009 -0.12371 -1.13648 O 0.00009 -0.67063 -2.22313 O 0.00009 -0.67063 2.22313 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(6,9) 1.2165 estimate D2E/DX2 ! ! R9 R(7,8) 1.2165 estimate D2E/DX2 ! ! A1 A(6,1,7) 107.5006 estimate D2E/DX2 ! ! A2 A(3,2,4) 130.3873 estimate D2E/DX2 ! ! A3 A(3,2,6) 107.9764 estimate D2E/DX2 ! ! A4 A(4,2,6) 121.6363 estimate D2E/DX2 ! ! A5 A(2,3,5) 130.3873 estimate D2E/DX2 ! ! A6 A(2,3,7) 107.9764 estimate D2E/DX2 ! ! A7 A(5,3,7) 121.6363 estimate D2E/DX2 ! ! A8 A(1,6,2) 108.2733 estimate D2E/DX2 ! ! A9 A(1,6,9) 117.0335 estimate D2E/DX2 ! ! A10 A(2,6,9) 134.6932 estimate D2E/DX2 ! ! A11 A(1,7,3) 108.2733 estimate D2E/DX2 ! ! A12 A(1,7,8) 117.0335 estimate D2E/DX2 ! ! A13 A(3,7,8) 134.6932 estimate D2E/DX2 ! ! D1 D(7,1,6,2) -0.0098 estimate D2E/DX2 ! ! D2 D(7,1,6,9) 179.9869 estimate D2E/DX2 ! ! D3 D(6,1,7,3) 0.0098 estimate D2E/DX2 ! ! D4 D(6,1,7,8) -179.9869 estimate D2E/DX2 ! ! D5 D(4,2,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(4,2,3,7) -179.9582 estimate D2E/DX2 ! ! D7 D(6,2,3,5) 179.9582 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,6,1) 0.0061 estimate D2E/DX2 ! ! D10 D(3,2,6,9) -179.9897 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 179.9687 estimate D2E/DX2 ! ! D12 D(4,2,6,9) -0.0271 estimate D2E/DX2 ! ! D13 D(2,3,7,1) -0.0061 estimate D2E/DX2 ! ! D14 D(2,3,7,8) 179.9897 estimate D2E/DX2 ! ! D15 D(5,3,7,1) -179.9687 estimate D2E/DX2 ! ! D16 D(5,3,7,8) 0.0271 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 0.000464 -0.957002 0.000000 2 6 0 -0.000317 1.300673 0.674321 3 6 0 -0.000317 1.300673 -0.674321 4 1 0 -0.001158 2.131293 1.380918 5 1 0 -0.001158 2.131293 -1.380918 6 6 0 0.000086 -0.123709 1.136482 7 6 0 0.000086 -0.123709 -1.136482 8 8 0 0.000086 -0.670634 -2.223127 9 8 0 0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356226 0.000000 3 C 2.356226 1.348641 0.000000 4 H 3.382973 1.090510 2.216740 0.000000 5 H 3.382973 2.216740 1.090510 2.761836 0.000000 6 C 1.409244 1.497483 2.303881 2.268212 3.379695 7 C 1.409244 2.303881 1.497483 3.379695 2.268212 8 O 2.241495 3.504462 2.506960 4.565078 2.925767 9 O 2.241495 2.506960 3.504462 2.925767 4.565078 6 7 8 9 6 C 0.000000 7 C 2.272964 0.000000 8 O 3.403836 1.216522 0.000000 9 O 1.216522 3.403836 4.446254 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000464 -0.957002 0.000000 2 6 0 -0.000317 1.300673 0.674321 3 6 0 -0.000317 1.300673 -0.674321 4 1 0 -0.001158 2.131293 1.380918 5 1 0 -0.001158 2.131293 -1.380918 6 6 0 0.000086 -0.123709 1.136482 7 6 0 0.000086 -0.123709 -1.136482 8 8 0 0.000086 -0.670634 -2.223127 9 8 0 0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988160 2.4790735 1.7868138 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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 272.1852229715 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 7.98D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.283537441 A.U. after 13 cycles NFock= 13 Conv=0.99D-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 -- -19.22166 -19.17900 -19.17900 -10.35567 -10.35566 Alpha occ. eigenvalues -- -10.27086 -10.27007 -1.14180 -1.07751 -1.03442 Alpha occ. eigenvalues -- -0.86129 -0.71011 -0.63327 -0.60749 -0.52699 Alpha occ. eigenvalues -- -0.49989 -0.48768 -0.46853 -0.45015 -0.41824 Alpha occ. eigenvalues -- -0.41627 -0.34319 -0.32922 -0.32768 -0.29356 Alpha virt. eigenvalues -- -0.12487 0.01533 0.04578 0.08136 0.11238 Alpha virt. eigenvalues -- 0.13660 0.16539 0.21088 0.27063 0.27668 Alpha virt. eigenvalues -- 0.37374 0.38422 0.46726 0.47488 0.49461 Alpha virt. eigenvalues -- 0.55473 0.55627 0.57497 0.59444 0.61168 Alpha virt. eigenvalues -- 0.63672 0.63943 0.74949 0.76738 0.78750 Alpha virt. eigenvalues -- 0.79803 0.84866 0.89530 0.93451 0.95458 Alpha virt. eigenvalues -- 0.96859 0.97735 1.00989 1.02171 1.05824 Alpha virt. eigenvalues -- 1.11558 1.12714 1.29109 1.31612 1.32734 Alpha virt. eigenvalues -- 1.33714 1.40525 1.46283 1.47009 1.48077 Alpha virt. eigenvalues -- 1.57637 1.71736 1.73389 1.73845 1.75924 Alpha virt. eigenvalues -- 1.78630 1.78676 1.78685 1.79305 1.87533 Alpha virt. eigenvalues -- 1.94275 1.94817 2.01872 2.03636 2.06944 Alpha virt. eigenvalues -- 2.22662 2.23985 2.24283 2.26560 2.46241 Alpha virt. eigenvalues -- 2.47406 2.58599 2.60614 2.60868 2.62798 Alpha virt. eigenvalues -- 2.70763 2.73128 2.87626 2.94728 2.98576 Alpha virt. eigenvalues -- 3.09464 3.17125 3.92850 3.96677 4.05656 Alpha virt. eigenvalues -- 4.20343 4.30824 4.41338 4.77908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.318104 -0.089490 -0.089490 0.002259 0.002259 0.227784 2 C -0.089490 5.192201 0.485335 0.355697 -0.028589 0.320096 3 C -0.089490 0.485335 5.192201 -0.028589 0.355697 -0.026074 4 H 0.002259 0.355697 -0.028589 0.494418 -0.001654 -0.026618 5 H 0.002259 -0.028589 0.355697 -0.001654 0.494418 0.003782 6 C 0.227784 0.320096 -0.026074 -0.026618 0.003782 4.342921 7 C 0.227784 -0.026074 0.320096 0.003782 -0.026618 -0.035156 8 O -0.075884 0.003108 -0.060822 -0.000025 0.000200 0.000419 9 O -0.075884 -0.060822 0.003108 0.000200 -0.000025 0.597329 7 8 9 1 O 0.227784 -0.075884 -0.075884 2 C -0.026074 0.003108 -0.060822 3 C 0.320096 -0.060822 0.003108 4 H 0.003782 -0.000025 0.000200 5 H -0.026618 0.000200 -0.000025 6 C -0.035156 0.000419 0.597329 7 C 4.342921 0.597329 0.000419 8 O 0.597329 7.956576 -0.000037 9 O 0.000419 -0.000037 7.956576 Mulliken charges: 1 1 O -0.447442 2 C -0.151462 3 C -0.151462 4 H 0.200528 5 H 0.200528 6 C 0.595518 7 C 0.595518 8 O -0.420864 9 O -0.420864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.447442 2 C 0.049067 3 C 0.049067 6 C 0.595518 7 C 0.595518 8 O -0.420864 9 O -0.420864 Electronic spatial extent (au): = 616.9063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 4.6453 Z= 0.0000 Tot= 4.6453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8889 YY= -35.5436 ZZ= -46.7491 XY= -0.0025 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8383 YY= 4.1836 ZZ= -7.0219 XY= -0.0025 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0030 YYY= 5.1862 ZZZ= 0.0000 XYY= -0.0093 XXY= -4.4189 XXZ= 0.0000 XZZ= -0.0033 YZZ= 12.4851 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3611 YYYY= -209.0875 ZZZZ= -542.7453 XXXY= 0.0331 XXXZ= 0.0000 YYYX= 0.0118 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.7783 XXZZ= -80.5557 YYZZ= -109.2286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0027 N-N= 2.721852229715D+02 E-N=-1.431796320635D+03 KE= 3.757219209579D+02 Symmetry A' KE= 2.245772165038D+02 Symmetry A" KE= 1.511447044542D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000010360 0.032267348 0.000000000 2 6 -0.000034974 -0.003211153 -0.002775065 3 6 -0.000034974 -0.003211153 0.002775065 4 1 0.000023925 -0.003315648 -0.005051290 5 1 0.000023925 -0.003315648 0.005051290 6 6 0.000021849 -0.039889689 0.014015317 7 6 0.000021849 -0.039889689 -0.014015317 8 8 -0.000005620 0.030282816 0.017446728 9 8 -0.000005620 0.030282816 -0.017446728 ------------------------------------------------------------------- Cartesian Forces: Max 0.039889689 RMS 0.016293985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029198688 RMS 0.010707419 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 0.31120 0.32463 0.34754 Eigenvalues --- 0.34754 0.41746 0.42994 0.53378 0.96941 Eigenvalues --- 0.96941 RFO step: Lambda=-1.11734965D-02 EMin= 9.47155036D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04484514 RMS(Int)= 0.00185742 Iteration 2 RMS(Cart)= 0.00196671 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 ClnCor: largest displacement from symmetrization is 4.67D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66309 -0.00770 0.00000 -0.01637 -0.01636 2.64672 R2 2.66309 -0.00770 0.00000 -0.01637 -0.01636 2.64672 R3 2.54856 -0.01354 0.00000 -0.02464 -0.02465 2.52391 R4 2.06076 -0.00580 0.00000 -0.01616 -0.01616 2.04460 R5 2.82983 -0.00797 0.00000 -0.02395 -0.02395 2.80588 R6 2.06076 -0.00580 0.00000 -0.01616 -0.01616 2.04460 R7 2.82983 -0.00797 0.00000 -0.02395 -0.02395 2.80588 R8 2.29889 -0.02920 0.00000 -0.02978 -0.02978 2.26912 R9 2.29889 -0.02920 0.00000 -0.02978 -0.02978 2.26912 A1 1.87624 0.00662 0.00000 0.02763 0.02764 1.90388 A2 2.27569 -0.00328 0.00000 -0.01548 -0.01547 2.26022 A3 1.88454 0.00306 0.00000 0.01050 0.01049 1.89503 A4 2.12295 0.00022 0.00000 0.00498 0.00498 2.12794 A5 2.27569 -0.00328 0.00000 -0.01548 -0.01547 2.26022 A6 1.88454 0.00306 0.00000 0.01050 0.01049 1.89503 A7 2.12295 0.00022 0.00000 0.00498 0.00498 2.12794 A8 1.88973 -0.00637 0.00000 -0.02431 -0.02431 1.86541 A9 2.04262 0.02526 0.00000 0.09668 0.09668 2.13930 A10 2.35084 -0.01889 0.00000 -0.07237 -0.07237 2.27847 A11 1.88973 -0.00637 0.00000 -0.02431 -0.02431 1.86541 A12 2.04262 0.02526 0.00000 0.09668 0.09668 2.13930 A13 2.35084 -0.01889 0.00000 -0.07237 -0.07237 2.27847 D1 -0.00017 0.00000 0.00000 0.00009 0.00009 -0.00008 D2 3.14136 0.00000 0.00000 0.00017 0.00018 3.14154 D3 0.00017 0.00000 0.00000 -0.00009 -0.00009 0.00008 D4 -3.14136 0.00000 0.00000 -0.00017 -0.00018 -3.14154 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14086 -0.00002 0.00000 -0.00052 -0.00051 -3.14137 D7 3.14086 0.00002 0.00000 0.00052 0.00051 3.14137 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00005 D10 -3.14141 -0.00001 0.00000 -0.00017 -0.00016 -3.14158 D11 3.14105 0.00001 0.00000 0.00039 0.00040 3.14144 D12 -0.00047 0.00001 0.00000 0.00029 0.00029 -0.00018 D13 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D14 3.14141 0.00001 0.00000 0.00017 0.00016 3.14158 D15 -3.14105 -0.00001 0.00000 -0.00039 -0.00040 -3.14144 D16 0.00047 -0.00001 0.00000 -0.00029 -0.00029 0.00018 Item Value Threshold Converged? Maximum Force 0.029199 0.000450 NO RMS Force 0.010707 0.000300 NO Maximum Displacement 0.151691 0.001800 NO RMS Displacement 0.044432 0.001200 NO Predicted change in Energy=-5.790362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000412 -0.953629 0.000000 2 6 0 -0.000501 1.266296 0.667799 3 6 0 -0.000501 1.266296 -0.667799 4 1 0 -0.001002 2.101150 1.356020 5 1 0 -0.001002 2.101150 -1.356020 6 6 0 0.000035 -0.141146 1.140838 7 6 0 0.000035 -0.141146 -1.140838 8 8 0 0.000192 -0.590362 -2.254409 9 8 0 0.000192 -0.590362 2.254409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.318194 0.000000 3 C 2.318194 1.335598 0.000000 4 H 3.342224 1.081956 2.189251 0.000000 5 H 3.342224 2.189251 1.081956 2.712039 0.000000 6 C 1.400585 1.484810 2.291738 2.252598 3.355919 7 C 1.400585 2.291738 1.484810 3.355919 2.252598 8 O 2.283489 3.462149 2.442235 4.503269 2.837489 9 O 2.283489 2.442235 3.462149 2.837489 4.503269 6 7 8 9 6 C 0.000000 7 C 2.281675 0.000000 8 O 3.424835 1.200764 0.000000 9 O 1.200764 3.424835 4.508817 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000101 -0.966214 0.000000 2 6 0 -0.000041 1.253711 0.667799 3 6 0 -0.000041 1.253711 -0.667799 4 1 0 -0.000251 2.088565 1.356020 5 1 0 -0.000251 2.088565 -1.356020 6 6 0 0.000007 -0.153732 1.140838 7 6 0 0.000007 -0.153732 -1.140838 8 8 0 0.000007 -0.602948 -2.254409 9 8 0 0.000007 -0.602948 2.254409 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8786677 2.4270312 1.7940341 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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 273.9460630854 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 8.18D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\maleic anhydride_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000137 Ang= 0.02 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.289292045 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000004291 -0.000273630 0.000000000 2 6 -0.000013456 0.003676004 0.001625386 3 6 -0.000013456 0.003676004 -0.001625386 4 1 0.000006108 0.000478920 -0.000061618 5 1 0.000006108 0.000478920 0.000061618 6 6 0.000012778 -0.007191973 -0.001856238 7 6 0.000012778 -0.007191973 0.001856238 8 8 -0.000003285 0.003173865 0.005414155 9 8 -0.000003285 0.003173865 -0.005414155 ------------------------------------------------------------------- Cartesian Forces: Max 0.007191973 RMS 0.002867215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006208376 RMS 0.002282707 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= -5.75D-03 DEPred=-5.79D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7278D-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 0.22154 0.22724 Eigenvalues --- 0.25000 0.28220 0.31134 0.34181 0.34754 Eigenvalues --- 0.35563 0.41329 0.43032 0.52956 0.91545 Eigenvalues --- 0.96941 RFO step: Lambda=-5.15219254D-04 EMin= 9.82887836D-03 Quartic linear search produced a step of 0.02687. Iteration 1 RMS(Cart)= 0.00764080 RMS(Int)= 0.00002958 Iteration 2 RMS(Cart)= 0.00003313 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000726 ClnCor: largest displacement from symmetrization is 8.62D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64672 -0.00380 -0.00044 -0.00972 -0.01017 2.63655 R2 2.64672 -0.00380 -0.00044 -0.00972 -0.01017 2.63655 R3 2.52391 -0.00094 -0.00066 -0.00167 -0.00232 2.52159 R4 2.04460 0.00033 -0.00043 0.00067 0.00023 2.04483 R5 2.80588 0.00314 -0.00064 0.00971 0.00907 2.81495 R6 2.04460 0.00033 -0.00043 0.00067 0.00023 2.04483 R7 2.80588 0.00314 -0.00064 0.00971 0.00907 2.81495 R8 2.26912 -0.00621 -0.00080 -0.00716 -0.00797 2.26115 R9 2.26912 -0.00621 -0.00080 -0.00716 -0.00797 2.26115 A1 1.90388 -0.00303 0.00074 -0.01393 -0.01322 1.89067 A2 2.26022 0.00076 -0.00042 0.00144 0.00101 2.26123 A3 1.89503 -0.00224 0.00028 -0.00785 -0.00755 1.88748 A4 2.12794 0.00148 0.00013 0.00641 0.00653 2.13447 A5 2.26022 0.00076 -0.00042 0.00144 0.00101 2.26123 A6 1.89503 -0.00224 0.00028 -0.00785 -0.00755 1.88748 A7 2.12794 0.00148 0.00013 0.00641 0.00653 2.13447 A8 1.86541 0.00375 -0.00065 0.01481 0.01416 1.87957 A9 2.13930 -0.00083 0.00260 -0.00156 0.00104 2.14035 A10 2.27847 -0.00292 -0.00194 -0.01326 -0.01520 2.26327 A11 1.86541 0.00375 -0.00065 0.01481 0.01416 1.87957 A12 2.13930 -0.00083 0.00260 -0.00156 0.00104 2.14035 A13 2.27847 -0.00292 -0.00194 -0.01326 -0.01520 2.26327 D1 -0.00008 0.00000 0.00000 0.00020 0.00020 0.00012 D2 3.14154 0.00000 0.00000 -0.00001 0.00000 3.14154 D3 0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D4 -3.14154 0.00000 0.00000 0.00001 0.00000 -3.14154 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14137 0.00000 -0.00001 -0.00024 -0.00026 3.14156 D7 3.14137 0.00000 0.00001 0.00024 0.00026 -3.14156 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00005 0.00000 0.00000 -0.00012 -0.00013 -0.00008 D10 -3.14158 0.00000 0.00000 0.00011 0.00010 -3.14147 D11 3.14144 0.00000 0.00001 0.00010 0.00011 3.14155 D12 -0.00018 0.00000 0.00001 0.00033 0.00033 0.00015 D13 -0.00005 0.00000 0.00000 0.00012 0.00013 0.00008 D14 3.14158 0.00000 0.00000 -0.00011 -0.00010 3.14147 D15 -3.14144 0.00000 -0.00001 -0.00010 -0.00011 -3.14155 D16 0.00018 0.00000 -0.00001 -0.00033 -0.00033 -0.00015 Item Value Threshold Converged? Maximum Force 0.006208 0.000450 NO RMS Force 0.002283 0.000300 NO Maximum Displacement 0.019416 0.001800 NO RMS Displacement 0.007651 0.001200 NO Predicted change in Energy=-2.620696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000381 -0.963214 0.000000 2 6 0 -0.000587 1.269171 0.667184 3 6 0 -0.000587 1.269171 -0.667184 4 1 0 -0.000956 2.103420 1.356329 5 1 0 -0.000956 2.103420 -1.356329 6 6 0 0.000090 -0.146362 1.131080 7 6 0 0.000090 -0.146362 -1.131080 8 8 0 0.000191 -0.585499 -2.244134 9 8 0 0.000191 -0.585499 2.244134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.329952 0.000000 3 C 2.329952 1.334369 0.000000 4 H 3.353188 1.082078 2.188739 0.000000 5 H 3.353188 2.188739 1.082078 2.712658 0.000000 6 C 1.395202 1.489608 2.288556 2.261030 3.353912 7 C 1.395202 2.288556 1.489608 3.353912 2.261030 8 O 2.275699 3.451894 2.434454 4.493731 2.831692 9 O 2.275699 2.434454 3.451894 2.831692 4.493731 6 7 8 9 6 C 0.000000 7 C 2.262159 0.000000 8 O 3.403661 1.196549 0.000000 9 O 1.196549 3.403661 4.488268 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000192 -0.975351 0.000000 2 6 0 -0.000263 1.257034 0.667184 3 6 0 -0.000263 1.257034 -0.667184 4 1 0 -0.000440 2.091283 1.356329 5 1 0 -0.000440 2.091283 -1.356329 6 6 0 0.000089 -0.158499 1.131080 7 6 0 0.000089 -0.158499 -1.131080 8 8 0 0.000089 -0.597636 -2.244134 9 8 0 0.000089 -0.597636 2.244134 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8471578 2.4509092 1.8048657 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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 274.4807815292 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 8.25D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\maleic anhydride_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000070 Ang= -0.01 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.289512897 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000014126 0.002367935 0.000000000 2 6 0.000009037 0.000634375 0.000573045 3 6 0.000009037 0.000634375 -0.000573045 4 1 -0.000001407 -0.000236386 0.000441823 5 1 -0.000001407 -0.000236386 -0.000441823 6 6 -0.000023276 -0.000757000 -0.001070864 7 6 -0.000023276 -0.000757000 0.001070864 8 8 0.000008583 -0.000824956 -0.002149460 9 8 0.000008583 -0.000824956 0.002149460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367935 RMS 0.000894708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302232 RMS 0.000744420 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= -2.21D-04 DEPred=-2.62D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2533D-01 Trust test= 8.43D-01 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00988 0.01020 0.01233 0.01611 0.01780 Eigenvalues --- 0.02170 0.16000 0.16147 0.21838 0.22731 Eigenvalues --- 0.25000 0.30317 0.31109 0.33777 0.34754 Eigenvalues --- 0.35309 0.39581 0.43005 0.54632 0.96941 Eigenvalues --- 1.01952 RFO step: Lambda=-2.54005613D-05 EMin= 9.87627524D-03 Quartic linear search produced a step of -0.13634. Iteration 1 RMS(Cart)= 0.00205245 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 ClnCor: largest displacement from symmetrization is 9.38D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63655 -0.00044 0.00139 -0.00275 -0.00136 2.63519 R2 2.63655 -0.00044 0.00139 -0.00275 -0.00136 2.63519 R3 2.52159 0.00178 0.00032 0.00261 0.00292 2.52451 R4 2.04483 0.00010 -0.00003 0.00034 0.00031 2.04514 R5 2.81495 0.00061 -0.00124 0.00339 0.00215 2.81710 R6 2.04483 0.00010 -0.00003 0.00034 0.00031 2.04514 R7 2.81495 0.00061 -0.00124 0.00339 0.00215 2.81710 R8 2.26115 0.00230 0.00109 0.00075 0.00184 2.26299 R9 2.26115 0.00230 0.00109 0.00075 0.00184 2.26299 A1 1.89067 0.00174 0.00180 0.00275 0.00455 1.89522 A2 2.26123 0.00052 -0.00014 0.00270 0.00256 2.26379 A3 1.88748 -0.00003 0.00103 -0.00092 0.00010 1.88759 A4 2.13447 -0.00049 -0.00089 -0.00178 -0.00267 2.13180 A5 2.26123 0.00052 -0.00014 0.00270 0.00256 2.26379 A6 1.88748 -0.00003 0.00103 -0.00092 0.00010 1.88759 A7 2.13447 -0.00049 -0.00089 -0.00178 -0.00267 2.13180 A8 1.87957 -0.00084 -0.00193 -0.00045 -0.00238 1.87719 A9 2.14035 0.00044 -0.00014 0.00146 0.00132 2.14166 A10 2.26327 0.00039 0.00207 -0.00101 0.00106 2.26433 A11 1.87957 -0.00084 -0.00193 -0.00045 -0.00238 1.87719 A12 2.14035 0.00044 -0.00014 0.00146 0.00132 2.14166 A13 2.26327 0.00039 0.00207 -0.00101 0.00106 2.26433 D1 0.00012 -0.00001 -0.00003 -0.00050 -0.00053 -0.00041 D2 3.14154 0.00000 0.00000 0.00025 0.00025 -3.14139 D3 -0.00012 0.00001 0.00003 0.00050 0.00053 0.00041 D4 -3.14154 0.00000 0.00000 -0.00025 -0.00025 3.14139 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14156 0.00000 0.00003 -0.00004 0.00000 3.14155 D7 -3.14156 0.00000 -0.00003 0.00004 0.00000 -3.14155 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00008 0.00000 0.00002 0.00031 0.00033 0.00025 D10 -3.14147 -0.00001 -0.00001 -0.00052 -0.00053 3.14118 D11 3.14155 0.00000 -0.00001 0.00034 0.00033 -3.14131 D12 0.00015 -0.00001 -0.00005 -0.00048 -0.00053 -0.00038 D13 0.00008 0.00000 -0.00002 -0.00031 -0.00033 -0.00025 D14 3.14147 0.00001 0.00001 0.00052 0.00053 -3.14118 D15 -3.14155 0.00000 0.00001 -0.00034 -0.00033 3.14131 D16 -0.00015 0.00001 0.00005 0.00048 0.00053 0.00038 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.005697 0.001800 NO RMS Displacement 0.002052 0.001200 NO Predicted change in Energy=-1.840196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000450 -0.960326 0.000000 2 6 0 -0.000633 1.270095 0.667957 3 6 0 -0.000633 1.270095 -0.667957 4 1 0 -0.000879 2.102700 1.359344 5 1 0 -0.000879 2.102700 -1.359344 6 6 0 -0.000156 -0.146473 1.132352 7 6 0 -0.000156 -0.146473 -1.132352 8 8 0 0.000373 -0.587036 -2.245888 9 8 0 0.000373 -0.587036 2.245888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328292 0.000000 3 C 2.328292 1.335914 0.000000 4 H 3.351111 1.082242 2.191616 0.000000 5 H 3.351111 2.191616 1.082242 2.718688 0.000000 6 C 1.394481 1.490747 2.290802 2.260599 3.356684 7 C 1.394481 2.290802 1.490747 3.356684 2.260599 8 O 2.276699 3.455348 2.436966 4.498042 2.832074 9 O 2.276699 2.436966 3.455348 2.832074 4.498042 6 7 8 9 6 C 0.000000 7 C 2.264704 0.000000 8 O 3.406847 1.197522 0.000000 9 O 1.197522 3.406847 4.491777 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000686 -0.972599 0.000000 2 6 0 0.000912 1.257821 0.667957 3 6 0 0.000912 1.257821 -0.667957 4 1 0 0.001666 2.090427 1.359344 5 1 0 0.001666 2.090427 -1.359344 6 6 0 -0.000314 -0.158746 1.132352 7 6 0 -0.000314 -0.158746 -1.132352 8 8 0 -0.000314 -0.599310 -2.245888 9 8 0 -0.000314 -0.599310 2.245888 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8452356 2.4466094 1.8023996 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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 274.3428474609 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 8.28D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\maleic anhydride_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000460 Ang= 0.05 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.289533701 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000052303 0.000586172 0.000000000 2 6 -0.000023834 0.000220720 -0.000469184 3 6 -0.000023834 0.000220720 0.000469184 4 1 0.000000174 -0.000120712 0.000114992 5 1 0.000000174 -0.000120712 -0.000114992 6 6 0.000077317 -0.000204170 -0.000558315 7 6 0.000077317 -0.000204170 0.000558315 8 8 -0.000027505 -0.000188924 -0.000339388 9 8 -0.000027505 -0.000188924 0.000339388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586172 RMS 0.000269621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431022 RMS 0.000156560 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= -2.08D-05 DEPred=-1.84D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.79D-03 DXNew= 8.4853D-01 2.9377D-02 Trust test= 1.13D+00 RLast= 9.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00992 0.01020 0.01236 0.01612 0.01782 Eigenvalues --- 0.02173 0.14344 0.16000 0.22473 0.22731 Eigenvalues --- 0.25000 0.28011 0.31112 0.33548 0.34754 Eigenvalues --- 0.35141 0.38090 0.43013 0.60289 0.96941 Eigenvalues --- 0.97172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.61500006D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15388 -0.15388 Iteration 1 RMS(Cart)= 0.00098378 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63519 -0.00043 -0.00021 -0.00123 -0.00144 2.63375 R2 2.63519 -0.00043 -0.00021 -0.00123 -0.00144 2.63375 R3 2.52451 -0.00025 0.00045 -0.00077 -0.00032 2.52419 R4 2.04514 -0.00002 0.00005 -0.00010 -0.00005 2.04509 R5 2.81710 0.00013 0.00033 0.00041 0.00074 2.81784 R6 2.04514 -0.00002 0.00005 -0.00010 -0.00005 2.04509 R7 2.81710 0.00013 0.00033 0.00041 0.00074 2.81784 R8 2.26299 0.00039 0.00028 0.00021 0.00049 2.26348 R9 2.26299 0.00039 0.00028 0.00021 0.00049 2.26348 A1 1.89522 0.00016 0.00070 0.00010 0.00080 1.89603 A2 2.26379 0.00020 0.00039 0.00113 0.00152 2.26532 A3 1.88759 -0.00005 0.00002 -0.00025 -0.00023 1.88736 A4 2.13180 -0.00014 -0.00041 -0.00088 -0.00129 2.13051 A5 2.26379 0.00020 0.00039 0.00113 0.00152 2.26532 A6 1.88759 -0.00005 0.00002 -0.00025 -0.00023 1.88736 A7 2.13180 -0.00014 -0.00041 -0.00088 -0.00129 2.13051 A8 1.87719 -0.00002 -0.00037 0.00020 -0.00017 1.87702 A9 2.14166 -0.00005 0.00020 -0.00020 0.00000 2.14167 A10 2.26433 0.00007 0.00016 0.00000 0.00016 2.26449 A11 1.87719 -0.00002 -0.00037 0.00020 -0.00017 1.87702 A12 2.14166 -0.00005 0.00020 -0.00020 0.00000 2.14167 A13 2.26433 0.00007 0.00016 0.00000 0.00016 2.26449 D1 -0.00041 0.00002 -0.00008 0.00257 0.00248 0.00208 D2 -3.14139 -0.00001 0.00004 -0.00123 -0.00119 3.14060 D3 0.00041 -0.00002 0.00008 -0.00257 -0.00248 -0.00208 D4 3.14139 0.00001 -0.00004 0.00123 0.00119 -3.14060 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14155 0.00000 0.00000 0.00016 0.00016 -3.14147 D7 -3.14155 0.00000 0.00000 -0.00016 -0.00016 3.14147 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00025 -0.00001 0.00005 -0.00158 -0.00152 -0.00128 D10 3.14118 0.00002 -0.00008 0.00258 0.00250 -3.13951 D11 -3.14131 -0.00002 0.00005 -0.00172 -0.00167 3.14021 D12 -0.00038 0.00002 -0.00008 0.00243 0.00235 0.00198 D13 -0.00025 0.00001 -0.00005 0.00158 0.00152 0.00128 D14 -3.14118 -0.00002 0.00008 -0.00258 -0.00250 3.13951 D15 3.14131 0.00002 -0.00005 0.00172 0.00167 -3.14021 D16 0.00038 -0.00002 0.00008 -0.00243 -0.00235 -0.00198 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.002202 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-1.736420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000103 -0.959382 0.000000 2 6 0 -0.000368 1.270619 0.667871 3 6 0 -0.000368 1.270619 -0.667871 4 1 0 -0.001277 2.102148 1.360509 5 1 0 -0.001277 2.102148 -1.360509 6 6 0 0.001008 -0.146427 1.132061 7 6 0 0.001008 -0.146427 -1.132061 8 8 0 -0.000485 -0.587526 -2.245663 9 8 0 -0.000485 -0.587526 2.245663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327865 0.000000 3 C 2.327865 1.335743 0.000000 4 H 3.350216 1.082214 2.192206 0.000000 5 H 3.350216 2.192206 1.082214 2.721018 0.000000 6 C 1.393721 1.491138 2.290803 2.260151 3.356933 7 C 1.393721 2.290803 1.491138 3.356933 2.260151 8 O 2.276243 3.455631 2.437649 4.498758 2.831580 9 O 2.276243 2.437649 3.455631 2.831580 4.498758 6 7 8 9 6 C 0.000000 7 C 2.264122 0.000000 8 O 3.406405 1.197782 0.000000 9 O 1.197782 3.406405 4.491327 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003430 -0.971758 0.000000 2 6 0 -0.004592 1.258228 0.667871 3 6 0 -0.004592 1.258228 -0.667871 4 1 0 -0.008317 2.089749 1.360509 5 1 0 -0.008317 2.089749 -1.360509 6 6 0 0.001582 -0.158805 1.132061 7 6 0 0.001582 -0.158805 -1.132061 8 8 0 0.001582 -0.599907 -2.245663 9 8 0 0.001582 -0.599907 2.245663 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8436487 2.4471359 1.8025757 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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 274.3569355854 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 8.27D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\maleic anhydride_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002160 Ang= -0.25 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.289534461 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000263443 -0.000006358 0.000000000 2 6 0.000124607 0.000013119 -0.000117939 3 6 0.000124607 0.000013119 0.000117939 4 1 -0.000003229 -0.000021953 0.000027381 5 1 -0.000003229 -0.000021953 -0.000027381 6 6 -0.000393769 0.000000877 -0.000053302 7 6 -0.000393769 0.000000877 0.000053302 8 8 0.000140669 0.000011136 0.000027767 9 8 0.000140669 0.000011136 -0.000027767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393769 RMS 0.000134481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123875 RMS 0.000059241 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= -7.60D-07 DEPred=-1.74D-06 R= 4.38D-01 Trust test= 4.38D-01 RLast= 7.98D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01020 0.01151 0.01612 0.01782 0.02168 Eigenvalues --- 0.02174 0.10553 0.16000 0.22731 0.22744 Eigenvalues --- 0.25000 0.26562 0.31111 0.33389 0.34754 Eigenvalues --- 0.35163 0.36753 0.43014 0.60172 0.93015 Eigenvalues --- 0.96941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.42510426D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45951 0.74065 -0.20017 Iteration 1 RMS(Cart)= 0.00096461 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 ClnCor: largest displacement from symmetrization is 4.59D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63375 -0.00005 0.00050 -0.00134 -0.00084 2.63291 R2 2.63375 -0.00005 0.00050 -0.00134 -0.00084 2.63291 R3 2.52419 -0.00011 0.00076 -0.00089 -0.00013 2.52406 R4 2.04509 0.00000 0.00009 -0.00011 -0.00002 2.04507 R5 2.81784 -0.00001 0.00003 0.00043 0.00046 2.81830 R6 2.04509 0.00000 0.00009 -0.00011 -0.00002 2.04507 R7 2.81784 -0.00001 0.00003 0.00043 0.00046 2.81830 R8 2.26348 -0.00003 0.00010 0.00013 0.00023 2.26371 R9 2.26348 -0.00003 0.00010 0.00013 0.00023 2.26371 A1 1.89603 -0.00005 0.00048 -0.00006 0.00042 1.89645 A2 2.26532 0.00004 -0.00031 0.00123 0.00092 2.26624 A3 1.88736 -0.00001 0.00015 -0.00031 -0.00016 1.88719 A4 2.13051 -0.00003 0.00017 -0.00092 -0.00075 2.12976 A5 2.26532 0.00004 -0.00031 0.00123 0.00092 2.26624 A6 1.88736 -0.00001 0.00015 -0.00031 -0.00016 1.88719 A7 2.13051 -0.00003 0.00017 -0.00092 -0.00075 2.12976 A8 1.87702 0.00004 -0.00038 0.00034 -0.00005 1.87697 A9 2.14167 -0.00002 0.00026 -0.00018 0.00008 2.14175 A10 2.26449 -0.00002 0.00012 -0.00015 -0.00003 2.26447 A11 1.87702 0.00004 -0.00038 0.00034 -0.00005 1.87697 A12 2.14167 -0.00002 0.00026 -0.00018 0.00008 2.14175 A13 2.26449 -0.00002 0.00012 -0.00015 -0.00003 2.26447 D1 0.00208 -0.00012 -0.00145 -0.00179 -0.00324 -0.00116 D2 3.14060 0.00004 0.00070 0.00086 0.00155 -3.14104 D3 -0.00208 0.00012 0.00145 0.00179 0.00324 0.00116 D4 -3.14060 -0.00004 -0.00070 -0.00086 -0.00155 3.14104 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14147 -0.00001 -0.00009 -0.00009 -0.00018 3.14154 D7 3.14147 0.00001 0.00009 0.00009 0.00018 -3.14154 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00128 0.00008 0.00089 0.00110 0.00199 0.00071 D10 -3.13951 -0.00011 -0.00146 -0.00180 -0.00326 3.14042 D11 3.14021 0.00008 0.00097 0.00118 0.00215 -3.14083 D12 0.00198 -0.00010 -0.00138 -0.00172 -0.00309 -0.00112 D13 0.00128 -0.00008 -0.00089 -0.00110 -0.00199 -0.00071 D14 3.13951 0.00011 0.00146 0.00180 0.00326 -3.14042 D15 -3.14021 -0.00008 -0.00097 -0.00118 -0.00215 3.14083 D16 -0.00198 0.00010 0.00138 0.00172 0.00309 0.00112 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002864 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-2.037343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000552 -0.958891 0.000000 2 6 0 -0.000701 1.270919 0.667837 3 6 0 -0.000701 1.270919 -0.667837 4 1 0 -0.000767 2.101806 1.361230 5 1 0 -0.000767 2.101806 -1.361230 6 6 0 -0.000508 -0.146432 1.131872 7 6 0 -0.000508 -0.146432 -1.131872 8 8 0 0.000629 -0.587724 -2.245531 9 8 0 0.000629 -0.587724 2.245531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327672 0.000000 3 C 2.327672 1.335673 0.000000 4 H 3.349748 1.082205 2.192598 0.000000 5 H 3.349748 2.192598 1.082205 2.722460 0.000000 6 C 1.393278 1.491379 2.290815 2.259907 3.357102 7 C 1.393278 2.290815 1.491379 3.357102 2.259907 8 O 2.276000 3.455759 2.437966 4.499145 2.831178 9 O 2.276000 2.437966 3.455759 2.831178 4.499145 6 7 8 9 6 C 0.000000 7 C 2.263744 0.000000 8 O 3.406111 1.197905 0.000000 9 O 1.197905 3.406111 4.491063 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001920 -0.971344 0.000000 2 6 0 0.002572 1.258462 0.667837 3 6 0 0.002572 1.258462 -0.667837 4 1 0 0.004646 2.089347 1.361230 5 1 0 0.004646 2.089347 -1.361230 6 6 0 -0.000886 -0.158885 1.131872 7 6 0 -0.000886 -0.158885 -1.131872 8 8 0 -0.000886 -0.600179 -2.245531 9 8 0 -0.000886 -0.600179 2.245531 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8428806 2.4474490 1.8026920 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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 274.3657763813 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 8.26D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\maleic anhydride_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002809 Ang= 0.32 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.289534839 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000147132 -0.000345550 0.000000000 2 6 -0.000070389 -0.000114813 0.000042870 3 6 -0.000070389 -0.000114813 -0.000042870 4 1 0.000002212 0.000030744 -0.000026659 5 1 0.000002212 0.000030744 0.000026659 6 6 0.000220778 0.000164853 0.000219119 7 6 0.000220778 0.000164853 -0.000219119 8 8 -0.000079035 0.000091991 0.000202396 9 8 -0.000079035 0.000091991 -0.000202396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345550 RMS 0.000141884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222125 RMS 0.000082305 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= -3.78D-07 DEPred=-2.04D-06 R= 1.86D-01 Trust test= 1.86D-01 RLast= 9.40D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01020 0.01160 0.01611 0.01784 0.02175 Eigenvalues --- 0.05227 0.10795 0.16000 0.22732 0.22806 Eigenvalues --- 0.25000 0.27076 0.31111 0.33525 0.34754 Eigenvalues --- 0.35172 0.37472 0.43014 0.56160 0.91693 Eigenvalues --- 0.96941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.19455934D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55869 0.32378 0.07199 0.04554 Iteration 1 RMS(Cart)= 0.00043498 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 6.46D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00017 0.00060 0.00006 0.00066 2.63357 R2 2.63291 0.00017 0.00060 0.00006 0.00066 2.63357 R3 2.52406 -0.00005 -0.00004 0.00000 -0.00004 2.52402 R4 2.04507 0.00001 0.00000 0.00002 0.00002 2.04509 R5 2.81830 -0.00010 -0.00039 -0.00007 -0.00046 2.81784 R6 2.04507 0.00001 0.00000 0.00002 0.00002 2.04509 R7 2.81830 -0.00010 -0.00039 -0.00007 -0.00046 2.81784 R8 2.26371 -0.00022 -0.00024 0.00000 -0.00024 2.26347 R9 2.26371 -0.00022 -0.00024 0.00000 -0.00024 2.26347 A1 1.89645 -0.00017 -0.00049 -0.00006 -0.00055 1.89590 A2 2.26624 -0.00005 -0.00070 0.00015 -0.00055 2.26568 A3 1.88719 0.00002 0.00009 0.00001 0.00010 1.88730 A4 2.12976 0.00003 0.00061 -0.00016 0.00045 2.13020 A5 2.26624 -0.00005 -0.00070 0.00015 -0.00055 2.26568 A6 1.88719 0.00002 0.00009 0.00001 0.00010 1.88730 A7 2.12976 0.00003 0.00061 -0.00016 0.00045 2.13020 A8 1.87697 0.00006 0.00015 0.00002 0.00017 1.87714 A9 2.14175 -0.00002 -0.00010 0.00000 -0.00009 2.14165 A10 2.26447 -0.00004 -0.00006 -0.00002 -0.00008 2.26439 A11 1.87697 0.00006 0.00015 0.00002 0.00017 1.87714 A12 2.14175 -0.00002 -0.00010 0.00000 -0.00009 2.14165 A13 2.26447 -0.00004 -0.00006 -0.00002 -0.00008 2.26439 D1 -0.00116 0.00007 0.00116 0.00000 0.00116 0.00000 D2 -3.14104 -0.00002 -0.00056 0.00000 -0.00056 -3.14159 D3 0.00116 -0.00007 -0.00116 0.00000 -0.00116 0.00000 D4 3.14104 0.00002 0.00056 0.00000 0.00056 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14154 0.00000 0.00006 0.00000 0.00006 3.14159 D7 -3.14154 0.00000 -0.00006 0.00000 -0.00006 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00071 -0.00004 -0.00071 0.00000 -0.00071 0.00000 D10 3.14042 0.00006 0.00117 0.00000 0.00117 3.14159 D11 -3.14083 -0.00005 -0.00077 0.00000 -0.00076 -3.14159 D12 -0.00112 0.00006 0.00111 0.00000 0.00112 0.00000 D13 -0.00071 0.00004 0.00071 0.00000 0.00071 0.00000 D14 -3.14042 -0.00006 -0.00117 0.00000 -0.00117 -3.14159 D15 3.14083 0.00005 0.00077 0.00000 0.00076 3.14159 D16 0.00112 -0.00006 -0.00111 0.00000 -0.00112 0.00000 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-6.363555D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3933 -DE/DX = 0.0002 ! ! R2 R(1,7) 1.3933 -DE/DX = 0.0002 ! ! R3 R(2,3) 1.3357 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4914 -DE/DX = -0.0001 ! ! R6 R(3,5) 1.0822 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4914 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.1979 -DE/DX = -0.0002 ! ! R9 R(7,8) 1.1979 -DE/DX = -0.0002 ! ! A1 A(6,1,7) 108.6583 -DE/DX = -0.0002 ! ! A2 A(3,2,4) 129.8457 -DE/DX = -0.0001 ! ! A3 A(3,2,6) 108.1283 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.026 -DE/DX = 0.0 ! ! A5 A(2,3,5) 129.8457 -DE/DX = -0.0001 ! ! A6 A(2,3,7) 108.1283 -DE/DX = 0.0 ! ! A7 A(5,3,7) 122.026 -DE/DX = 0.0 ! ! A8 A(1,6,2) 107.5426 -DE/DX = 0.0001 ! ! A9 A(1,6,9) 122.713 -DE/DX = 0.0 ! ! A10 A(2,6,9) 129.7444 -DE/DX = 0.0 ! ! A11 A(1,7,3) 107.5426 -DE/DX = 0.0001 ! ! A12 A(1,7,8) 122.713 -DE/DX = 0.0 ! ! A13 A(3,7,8) 129.7444 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) -0.0667 -DE/DX = 0.0001 ! ! D2 D(7,1,6,9) -179.9681 -DE/DX = 0.0 ! ! D3 D(6,1,7,3) 0.0667 -DE/DX = -0.0001 ! ! D4 D(6,1,7,8) 179.9681 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,2,3,7) 179.9968 -DE/DX = 0.0 ! ! D7 D(6,2,3,5) -179.9968 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,6,1) 0.0409 -DE/DX = 0.0 ! ! D10 D(3,2,6,9) 179.933 -DE/DX = 0.0001 ! ! D11 D(4,2,6,1) -179.9562 -DE/DX = 0.0 ! ! D12 D(4,2,6,9) -0.0641 -DE/DX = 0.0001 ! ! D13 D(2,3,7,1) -0.0409 -DE/DX = 0.0 ! ! D14 D(2,3,7,8) -179.933 -DE/DX = -0.0001 ! ! D15 D(5,3,7,1) 179.9562 -DE/DX = 0.0 ! ! D16 D(5,3,7,8) 0.0641 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000552 -0.958891 0.000000 2 6 0 -0.000701 1.270919 0.667837 3 6 0 -0.000701 1.270919 -0.667837 4 1 0 -0.000767 2.101806 1.361230 5 1 0 -0.000767 2.101806 -1.361230 6 6 0 -0.000508 -0.146432 1.131872 7 6 0 -0.000508 -0.146432 -1.131872 8 8 0 0.000629 -0.587724 -2.245531 9 8 0 0.000629 -0.587724 2.245531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327672 0.000000 3 C 2.327672 1.335673 0.000000 4 H 3.349748 1.082205 2.192598 0.000000 5 H 3.349748 2.192598 1.082205 2.722460 0.000000 6 C 1.393278 1.491379 2.290815 2.259907 3.357102 7 C 1.393278 2.290815 1.491379 3.357102 2.259907 8 O 2.276000 3.455759 2.437966 4.499145 2.831178 9 O 2.276000 2.437966 3.455759 2.831178 4.499145 6 7 8 9 6 C 0.000000 7 C 2.263744 0.000000 8 O 3.406111 1.197905 0.000000 9 O 1.197905 3.406111 4.491063 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001920 -0.971344 0.000000 2 6 0 0.002572 1.258462 0.667837 3 6 0 0.002572 1.258462 -0.667837 4 1 0 0.004646 2.089347 1.361230 5 1 0 0.004646 2.089347 -1.361230 6 6 0 -0.000886 -0.158885 1.131872 7 6 0 -0.000886 -0.158885 -1.131872 8 8 0 -0.000886 -0.600179 -2.245531 9 8 0 -0.000886 -0.600179 2.245531 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8428806 2.4474490 1.8026920 ********************************************************************** 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 -- -19.22800 -19.18056 -19.18056 -10.35457 -10.35455 Alpha occ. eigenvalues -- -10.25825 -10.25738 -1.15271 -1.08978 -1.05188 Alpha occ. eigenvalues -- -0.85813 -0.70982 -0.64305 -0.60597 -0.52413 Alpha occ. eigenvalues -- -0.50835 -0.48821 -0.47200 -0.45191 -0.42641 Alpha occ. eigenvalues -- -0.42006 -0.34704 -0.33136 -0.32673 -0.29928 Alpha virt. eigenvalues -- -0.11712 0.02381 0.05097 0.08984 0.12218 Alpha virt. eigenvalues -- 0.14152 0.18425 0.21124 0.27819 0.29620 Alpha virt. eigenvalues -- 0.38972 0.39417 0.46755 0.48048 0.49198 Alpha virt. eigenvalues -- 0.55423 0.55907 0.58254 0.59892 0.62327 Alpha virt. eigenvalues -- 0.63887 0.64840 0.74305 0.75748 0.79812 Alpha virt. eigenvalues -- 0.80603 0.84890 0.89711 0.92559 0.95152 Alpha virt. eigenvalues -- 0.96288 0.99207 1.01926 1.02249 1.07480 Alpha virt. eigenvalues -- 1.12090 1.12785 1.29035 1.31564 1.34278 Alpha virt. eigenvalues -- 1.35586 1.41017 1.46624 1.49163 1.50476 Alpha virt. eigenvalues -- 1.59361 1.70017 1.73203 1.73934 1.76534 Alpha virt. eigenvalues -- 1.76962 1.77836 1.78245 1.79958 1.90514 Alpha virt. eigenvalues -- 1.92719 1.97062 2.03893 2.05370 2.10193 Alpha virt. eigenvalues -- 2.22291 2.24746 2.27960 2.30517 2.49441 Alpha virt. eigenvalues -- 2.50498 2.59181 2.61024 2.61900 2.66451 Alpha virt. eigenvalues -- 2.73569 2.79892 2.90825 2.95305 3.00331 Alpha virt. eigenvalues -- 3.12318 3.20101 3.93506 3.97147 4.07766 Alpha virt. eigenvalues -- 4.31404 4.33408 4.42566 4.78285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316373 -0.097260 -0.097260 0.002364 0.002364 0.229119 2 C -0.097260 5.221363 0.464576 0.357997 -0.029633 0.337230 3 C -0.097260 0.464576 5.221363 -0.029633 0.357997 -0.028234 4 H 0.002364 0.357997 -0.029633 0.501439 -0.001868 -0.027279 5 H 0.002364 -0.029633 0.357997 -0.001868 0.501439 0.004138 6 C 0.229119 0.337230 -0.028234 -0.027279 0.004138 4.302683 7 C 0.229119 -0.028234 0.337230 0.004138 -0.027279 -0.038079 8 O -0.062884 0.004176 -0.069359 -0.000037 -0.000037 -0.000110 9 O -0.062884 -0.069359 0.004176 -0.000037 -0.000037 0.608600 7 8 9 1 O 0.229119 -0.062884 -0.062884 2 C -0.028234 0.004176 -0.069359 3 C 0.337230 -0.069359 0.004176 4 H 0.004138 -0.000037 -0.000037 5 H -0.027279 -0.000037 -0.000037 6 C -0.038079 -0.000110 0.608600 7 C 4.302683 0.608600 -0.000110 8 O 0.608600 7.934144 -0.000026 9 O -0.000110 -0.000026 7.934144 Mulliken charges: 1 1 O -0.459051 2 C -0.160855 3 C -0.160855 4 H 0.192916 5 H 0.192916 6 C 0.611932 7 C 0.611932 8 O -0.414468 9 O -0.414468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459051 2 C 0.032062 3 C 0.032062 6 C 0.611932 7 C 0.611932 8 O -0.414468 9 O -0.414468 Electronic spatial extent (au): = 611.7104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0056 Y= 4.0701 Z= 0.0000 Tot= 4.0701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7065 YY= -35.6279 ZZ= -46.9587 XY= 0.0052 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0579 YY= 4.1365 ZZ= -7.1944 XY= 0.0052 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0240 YYY= 4.4401 ZZZ= 0.0000 XYY= 0.0308 XXY= -4.2888 XXZ= 0.0000 XZZ= 0.0174 YZZ= 11.1416 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0844 YYYY= -199.1902 ZZZZ= -547.7928 XXXY= -0.2017 XXXZ= 0.0000 YYYX= -0.1296 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.5471 XXZZ= -80.8981 YYZZ= -108.4913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0497 N-N= 2.743657763813D+02 E-N=-1.436274573765D+03 KE= 3.759863438759D+02 Symmetry A' KE= 2.247400671142D+02 Symmetry A" KE= 1.512462767616D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C4H2O3|XO213|02-De c-2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|O,0.0005515263,-0.9588907477,0.|C,-0 .0007007659,1.2709186574,0.6678365255|C,-0.0007007659,1.2709186574,-0. 6678365255|H,-0.0007673714,2.1018062197,1.3612298663|H,-0.0007673714,2 .1018062197,-1.3612298663|C,-0.0005076459,-0.1464322911,1.1318720558|C ,-0.0005076459,-0.1464322911,-1.1318720558|O,0.0006292032,-0.587724462 1,-2.2455314862|O,0.0006292032,-0.5877244621,2.2455314862||Version=EM6 4W-G09RevD.01|State=1-A'|HF=-379.2895348|RMSD=8.964e-009|RMSF=1.419e-0 04|Dipole=-0.0019206,1.6012849,0.|Quadrupole=2.2734429,3.0753852,-5.34 88281,0.0017682,0.,0.|PG=CS [SG(O1),X(C4H2O2)]||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 21:16:15 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\maleic anhydride_631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.0005515263,-0.9588907477,0. C,0,-0.0007007659,1.2709186574,0.6678365255 C,0,-0.0007007659,1.2709186574,-0.6678365255 H,0,-0.0007673714,2.1018062197,1.3612298663 H,0,-0.0007673714,2.1018062197,-1.3612298663 C,0,-0.0005076459,-0.1464322911,1.1318720558 C,0,-0.0005076459,-0.1464322911,-1.1318720558 O,0,0.0006292032,-0.5877244621,-2.2455314862 O,0,0.0006292032,-0.5877244621,2.2455314862 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3933 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3357 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0822 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4914 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0822 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4914 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.1979 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1979 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 108.6583 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 129.8457 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 108.1283 calculate D2E/DX2 analytically ! ! A4 A(4,2,6) 122.026 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 129.8457 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 108.1283 calculate D2E/DX2 analytically ! ! A7 A(5,3,7) 122.026 calculate D2E/DX2 analytically ! ! A8 A(1,6,2) 107.5426 calculate D2E/DX2 analytically ! ! A9 A(1,6,9) 122.713 calculate D2E/DX2 analytically ! ! A10 A(2,6,9) 129.7444 calculate D2E/DX2 analytically ! ! A11 A(1,7,3) 107.5426 calculate D2E/DX2 analytically ! ! A12 A(1,7,8) 122.713 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 129.7444 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,2) -0.0667 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,9) -179.9681 calculate D2E/DX2 analytically ! ! D3 D(6,1,7,3) 0.0667 calculate D2E/DX2 analytically ! ! D4 D(6,1,7,8) 179.9681 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,7) 179.9968 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,5) -179.9968 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,2,6,1) 0.0409 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,9) 179.933 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,1) -179.9562 calculate D2E/DX2 analytically ! ! D12 D(4,2,6,9) -0.0641 calculate D2E/DX2 analytically ! ! D13 D(2,3,7,1) -0.0409 calculate D2E/DX2 analytically ! ! D14 D(2,3,7,8) -179.933 calculate D2E/DX2 analytically ! ! D15 D(5,3,7,1) 179.9562 calculate D2E/DX2 analytically ! ! D16 D(5,3,7,8) 0.0641 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 0.000552 -0.958891 0.000000 2 6 0 -0.000701 1.270919 0.667837 3 6 0 -0.000701 1.270919 -0.667837 4 1 0 -0.000767 2.101806 1.361230 5 1 0 -0.000767 2.101806 -1.361230 6 6 0 -0.000508 -0.146432 1.131872 7 6 0 -0.000508 -0.146432 -1.131872 8 8 0 0.000629 -0.587724 -2.245531 9 8 0 0.000629 -0.587724 2.245531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327672 0.000000 3 C 2.327672 1.335673 0.000000 4 H 3.349748 1.082205 2.192598 0.000000 5 H 3.349748 2.192598 1.082205 2.722460 0.000000 6 C 1.393278 1.491379 2.290815 2.259907 3.357102 7 C 1.393278 2.290815 1.491379 3.357102 2.259907 8 O 2.276000 3.455759 2.437966 4.499145 2.831178 9 O 2.276000 2.437966 3.455759 2.831178 4.499145 6 7 8 9 6 C 0.000000 7 C 2.263744 0.000000 8 O 3.406111 1.197905 0.000000 9 O 1.197905 3.406111 4.491063 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001920 -0.971344 0.000000 2 6 0 0.002572 1.258462 0.667837 3 6 0 0.002572 1.258462 -0.667837 4 1 0 0.004646 2.089347 1.361230 5 1 0 0.004646 2.089347 -1.361230 6 6 0 -0.000886 -0.158885 1.131872 7 6 0 -0.000886 -0.158885 -1.131872 8 8 0 -0.000886 -0.600179 -2.245531 9 8 0 -0.000886 -0.600179 2.245531 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8428806 2.4474490 1.8026920 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted cartesian basis functions of A' symmetry. There are 51 symmetry adapted cartesian basis functions of A" symmetry. There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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 274.3657763813 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 8.26D-04 NBF= 58 51 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 58 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\Exercise\Part III\Reactant\maleic anhydride_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=27031331. 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) = -379.289534839 A.U. after 1 cycles NFock= 1 Conv=0.40D-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 symmetry-blocked form, NReq=26979530. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.17D-14 5.56D-09 XBig12= 1.20D+02 9.39D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.17D-14 5.56D-09 XBig12= 2.52D+01 1.15D+00. 18 vectors produced by pass 2 Test12= 1.17D-14 5.56D-09 XBig12= 7.97D-01 1.97D-01. 18 vectors produced by pass 3 Test12= 1.17D-14 5.56D-09 XBig12= 1.49D-02 3.90D-02. 18 vectors produced by pass 4 Test12= 1.17D-14 5.56D-09 XBig12= 1.00D-04 2.44D-03. 18 vectors produced by pass 5 Test12= 1.17D-14 5.56D-09 XBig12= 2.55D-07 1.09D-04. 13 vectors produced by pass 6 Test12= 1.17D-14 5.56D-09 XBig12= 5.25D-10 4.74D-06. 2 vectors produced by pass 7 Test12= 1.17D-14 5.56D-09 XBig12= 6.69D-13 1.46D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 123 with 18 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 -- -19.22800 -19.18056 -19.18056 -10.35457 -10.35455 Alpha occ. eigenvalues -- -10.25825 -10.25738 -1.15271 -1.08978 -1.05188 Alpha occ. eigenvalues -- -0.85813 -0.70982 -0.64305 -0.60597 -0.52413 Alpha occ. eigenvalues -- -0.50835 -0.48821 -0.47200 -0.45191 -0.42641 Alpha occ. eigenvalues -- -0.42006 -0.34704 -0.33136 -0.32673 -0.29928 Alpha virt. eigenvalues -- -0.11712 0.02381 0.05097 0.08984 0.12218 Alpha virt. eigenvalues -- 0.14152 0.18425 0.21124 0.27819 0.29620 Alpha virt. eigenvalues -- 0.38972 0.39417 0.46755 0.48048 0.49198 Alpha virt. eigenvalues -- 0.55423 0.55907 0.58254 0.59892 0.62327 Alpha virt. eigenvalues -- 0.63887 0.64840 0.74305 0.75748 0.79812 Alpha virt. eigenvalues -- 0.80603 0.84890 0.89711 0.92559 0.95152 Alpha virt. eigenvalues -- 0.96288 0.99207 1.01926 1.02249 1.07480 Alpha virt. eigenvalues -- 1.12090 1.12785 1.29035 1.31564 1.34278 Alpha virt. eigenvalues -- 1.35586 1.41017 1.46624 1.49163 1.50476 Alpha virt. eigenvalues -- 1.59361 1.70017 1.73203 1.73934 1.76534 Alpha virt. eigenvalues -- 1.76962 1.77836 1.78245 1.79958 1.90514 Alpha virt. eigenvalues -- 1.92719 1.97062 2.03893 2.05370 2.10193 Alpha virt. eigenvalues -- 2.22291 2.24746 2.27960 2.30517 2.49441 Alpha virt. eigenvalues -- 2.50498 2.59181 2.61024 2.61900 2.66451 Alpha virt. eigenvalues -- 2.73569 2.79892 2.90825 2.95305 3.00331 Alpha virt. eigenvalues -- 3.12318 3.20101 3.93506 3.97147 4.07766 Alpha virt. eigenvalues -- 4.31404 4.33408 4.42566 4.78285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316373 -0.097260 -0.097260 0.002364 0.002364 0.229119 2 C -0.097260 5.221363 0.464576 0.357997 -0.029633 0.337230 3 C -0.097260 0.464576 5.221363 -0.029633 0.357997 -0.028234 4 H 0.002364 0.357997 -0.029633 0.501439 -0.001868 -0.027279 5 H 0.002364 -0.029633 0.357997 -0.001868 0.501439 0.004138 6 C 0.229119 0.337230 -0.028234 -0.027279 0.004138 4.302682 7 C 0.229119 -0.028234 0.337230 0.004138 -0.027279 -0.038079 8 O -0.062884 0.004176 -0.069359 -0.000037 -0.000037 -0.000110 9 O -0.062884 -0.069359 0.004176 -0.000037 -0.000037 0.608600 7 8 9 1 O 0.229119 -0.062884 -0.062884 2 C -0.028234 0.004176 -0.069359 3 C 0.337230 -0.069359 0.004176 4 H 0.004138 -0.000037 -0.000037 5 H -0.027279 -0.000037 -0.000037 6 C -0.038079 -0.000110 0.608600 7 C 4.302682 0.608600 -0.000110 8 O 0.608600 7.934144 -0.000026 9 O -0.000110 -0.000026 7.934144 Mulliken charges: 1 1 O -0.459051 2 C -0.160855 3 C -0.160855 4 H 0.192916 5 H 0.192916 6 C 0.611932 7 C 0.611932 8 O -0.414468 9 O -0.414468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459051 2 C 0.032061 3 C 0.032061 6 C 0.611932 7 C 0.611932 8 O -0.414468 9 O -0.414468 APT charges: 1 1 O -0.784508 2 C -0.085821 3 C -0.085821 4 H 0.086467 5 H 0.086467 6 C 1.035312 7 C 1.035312 8 O -0.643704 9 O -0.643704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.784508 2 C 0.000646 3 C 0.000646 6 C 1.035312 7 C 1.035312 8 O -0.643704 9 O -0.643704 Electronic spatial extent (au): = 611.7104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0056 Y= 4.0701 Z= 0.0000 Tot= 4.0701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7065 YY= -35.6279 ZZ= -46.9587 XY= 0.0052 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0579 YY= 4.1365 ZZ= -7.1944 XY= 0.0052 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0240 YYY= 4.4401 ZZZ= 0.0000 XYY= 0.0308 XXY= -4.2888 XXZ= 0.0000 XZZ= 0.0174 YZZ= 11.1416 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0844 YYYY= -199.1902 ZZZZ= -547.7928 XXXY= -0.2017 XXXZ= 0.0000 YYYX= -0.1296 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.5471 XXZZ= -80.8981 YYZZ= -108.4913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0497 N-N= 2.743657763813D+02 E-N=-1.436274572662D+03 KE= 3.759863437184D+02 Symmetry A' KE= 2.247400670274D+02 Symmetry A" KE= 1.512462766910D+02 Exact polarizability: 19.918 0.043 41.288 0.000 0.000 71.244 Approx polarizability: 29.985 0.054 59.981 0.000 0.000 142.025 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0007 0.0012 4.2257 6.1717 6.2833 Low frequencies --- 168.3653 264.5446 400.0781 Diagonal vibrational polarizability: 5.4602121 5.5895392 11.2231828 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 -- 168.3638 264.5445 400.0781 Red. masses -- 15.3954 4.1694 12.9118 Frc consts -- 0.2571 0.1719 1.2177 IR Inten -- 3.0187 0.0000 10.6144 Atom AN X Y Z X Y Z X Y Z 1 8 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.00 2 6 0.08 0.00 0.00 0.32 0.00 0.00 0.00 0.24 0.02 3 6 0.08 0.00 0.00 -0.32 0.00 0.00 0.00 0.24 -0.02 4 1 -0.12 0.00 0.00 0.60 0.00 0.00 0.00 0.29 -0.04 5 1 -0.12 0.00 0.00 -0.60 0.00 0.00 0.00 0.29 0.04 6 6 0.11 0.00 0.00 0.13 0.00 0.00 0.00 0.13 -0.02 7 6 0.11 0.00 0.00 -0.13 0.00 0.00 0.00 0.13 0.02 8 8 -0.48 0.00 0.00 0.14 0.00 0.00 0.00 -0.47 0.25 9 8 -0.48 0.00 0.00 -0.14 0.00 0.00 0.00 -0.47 -0.25 4 5 6 A" A' A' Frequencies -- 558.3515 636.4009 639.7911 Red. masses -- 4.7669 10.6642 2.4961 Frc consts -- 0.8756 2.5447 0.6020 IR Inten -- 2.2852 0.4941 0.7572 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.14 0.01 -0.25 0.00 0.15 0.00 0.00 2 6 0.00 0.17 -0.16 0.00 0.03 -0.03 -0.01 0.00 0.00 3 6 0.00 -0.17 -0.16 0.00 0.03 0.03 -0.01 0.00 0.00 4 1 0.00 0.40 -0.43 0.03 -0.24 0.28 0.66 0.00 0.00 5 1 0.00 -0.40 -0.43 0.03 -0.24 -0.28 0.66 0.00 0.00 6 6 0.00 0.13 0.13 -0.01 -0.02 -0.38 -0.22 0.00 0.00 7 6 0.00 -0.13 0.13 -0.01 -0.02 0.38 -0.22 0.00 0.00 8 8 0.00 0.23 -0.02 0.00 0.13 0.40 0.06 0.00 0.00 9 8 0.00 -0.23 -0.02 0.00 0.13 -0.40 0.06 0.00 0.00 7 8 9 A" A" A' Frequencies -- 703.0816 762.4616 853.4423 Red. masses -- 8.8147 8.2943 1.8620 Frc consts -- 2.5672 2.8410 0.7990 IR Inten -- 34.4919 0.0000 68.8686 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.10 0.00 0.00 0.00 0.05 0.00 0.00 2 6 0.00 0.22 0.35 -0.21 0.00 0.00 0.12 0.00 0.00 3 6 0.00 -0.22 0.35 0.21 0.00 0.00 0.12 0.00 0.00 4 1 0.00 0.25 0.32 -0.42 0.00 0.00 -0.68 0.00 0.00 5 1 0.00 -0.25 0.32 0.42 0.00 0.00 -0.68 0.00 0.00 6 6 0.00 0.33 -0.03 0.51 0.00 0.00 -0.14 0.00 0.00 7 6 0.00 -0.33 -0.03 -0.51 0.00 0.00 -0.14 0.00 0.00 8 8 0.00 -0.06 -0.21 0.13 0.00 0.00 0.03 0.00 0.00 9 8 0.00 0.06 -0.21 -0.13 0.00 0.00 0.03 0.00 0.00 10 11 12 A' A" A" Frequencies -- 876.8864 912.3067 977.2042 Red. masses -- 9.4411 8.9748 1.2862 Frc consts -- 4.2772 4.4010 0.7236 IR Inten -- 5.9550 112.5646 0.0001 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.48 0.00 0.00 0.00 0.62 0.00 0.00 0.00 2 6 0.00 -0.44 -0.01 0.00 -0.12 0.01 -0.11 0.00 0.00 3 6 0.00 -0.44 0.01 0.00 0.12 0.01 0.11 0.00 0.00 4 1 0.00 -0.38 -0.12 0.00 -0.37 0.29 0.70 0.00 0.00 5 1 0.00 -0.38 0.12 0.00 0.37 0.29 -0.70 0.00 0.00 6 6 0.00 0.07 -0.07 0.00 0.01 -0.18 0.00 0.00 0.00 7 6 0.00 0.07 0.07 0.00 -0.01 -0.18 0.00 0.00 0.00 8 8 0.00 0.07 0.10 0.00 0.01 -0.20 0.00 0.00 0.00 9 8 0.00 0.07 -0.10 0.00 -0.01 -0.20 0.00 0.00 0.00 13 14 15 A" A' A' Frequencies -- 1065.7006 1086.0300 1278.1154 Red. masses -- 3.2727 1.1617 6.9663 Frc consts -- 2.1899 0.8073 6.7049 IR Inten -- 48.9352 22.2703 158.7921 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 -0.26 0.00 2 6 0.00 -0.17 -0.09 0.00 0.04 0.04 0.00 -0.13 0.04 3 6 0.00 0.17 -0.09 0.00 0.04 -0.04 0.00 -0.13 -0.04 4 1 0.00 -0.54 0.33 0.00 -0.40 0.58 0.00 -0.37 0.32 5 1 0.00 0.54 0.33 0.00 -0.40 -0.58 0.00 -0.37 -0.32 6 6 0.00 0.22 0.11 0.00 -0.03 -0.01 0.00 0.41 0.16 7 6 0.00 -0.22 0.11 0.00 -0.03 0.01 0.00 0.41 -0.16 8 8 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 -0.06 0.05 9 8 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 -0.06 -0.05 16 17 18 A" A' A" Frequencies -- 1341.3700 1665.5559 1865.9768 Red. masses -- 1.7658 6.6261 12.8598 Frc consts -- 1.8720 10.8300 26.3814 IR Inten -- 2.5863 2.9027 557.6481 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 0.00 0.16 -0.07 0.00 -0.04 0.50 0.00 0.03 -0.05 3 6 0.00 -0.16 -0.07 0.00 -0.04 -0.50 0.00 -0.03 -0.05 4 1 0.00 -0.36 0.58 0.00 0.50 -0.01 0.00 -0.07 0.10 5 1 0.00 0.36 0.58 0.00 0.50 0.01 0.00 0.07 0.10 6 6 0.00 -0.04 -0.02 0.00 -0.03 0.00 0.00 -0.27 0.51 7 6 0.00 0.04 -0.02 0.00 -0.03 0.00 0.00 0.27 0.51 8 8 0.00 0.01 0.03 0.00 0.03 0.03 0.00 -0.15 -0.35 9 8 0.00 -0.01 0.03 0.00 0.03 -0.03 0.00 0.15 -0.35 19 20 21 A' A" A' Frequencies -- 1927.9597 3263.3606 3283.1489 Red. masses -- 12.6060 1.0895 1.1088 Frc consts -- 27.6072 6.8360 7.0417 IR Inten -- 56.7858 0.1214 0.1646 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 0.00 0.03 -0.04 0.00 -0.05 -0.04 0.00 -0.05 -0.05 3 6 0.00 0.03 0.04 0.00 0.05 -0.04 0.00 -0.05 0.05 4 1 0.00 -0.07 0.12 0.00 0.54 0.45 0.00 0.54 0.45 5 1 0.00 -0.07 -0.12 0.00 -0.54 0.45 0.00 0.54 -0.45 6 6 0.00 -0.23 0.54 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.23 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.14 0.33 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.14 -0.33 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 -- 263.73998 737.396861001.13676 X 0.00000 0.00199 1.00000 Y 0.00000 1.00000 -0.00199 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32841 0.11746 0.08652 Rotational constants (GHZ): 6.84288 2.44745 1.80269 Zero-point vibrational energy 146722.8 (Joules/Mol) 35.06758 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 242.24 380.62 575.62 803.34 915.64 (Kelvin) 920.52 1011.58 1097.01 1227.91 1261.64 1312.60 1405.98 1533.30 1562.55 1838.92 1929.93 2396.36 2684.72 2773.90 4695.24 4723.71 Zero-point correction= 0.055884 (Hartree/Particle) Thermal correction to Energy= 0.061066 Thermal correction to Enthalpy= 0.062010 Thermal correction to Gibbs Free Energy= 0.026814 Sum of electronic and zero-point Energies= -379.233651 Sum of electronic and thermal Energies= -379.228469 Sum of electronic and thermal Enthalpies= -379.227525 Sum of electronic and thermal Free Energies= -379.262721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.319 18.568 74.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.542 12.607 7.652 Vibration 1 0.625 1.881 2.454 Vibration 2 0.671 1.738 1.632 Vibration 3 0.766 1.470 0.962 Vibration 4 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.464131D-12 -12.333359 -28.398609 Total V=0 0.235140D+14 13.371326 30.788617 Vib (Bot) 0.770570D-25 -25.113188 -57.825252 Vib (Bot) 1 0.119760D+01 0.078313 0.180323 Vib (Bot) 2 0.732559D+00 -0.135157 -0.311211 Vib (Bot) 3 0.445479D+00 -0.351173 -0.808606 Vib (Bot) 4 0.278806D+00 -0.554697 -1.277238 Vib (V=0) 0.390389D+01 0.591498 1.361974 Vib (V=0) 1 0.179779D+01 0.254739 0.586557 Vib (V=0) 2 0.138693D+01 0.142054 0.327092 Vib (V=0) 3 0.116966D+01 0.068061 0.156717 Vib (V=0) 4 0.107248D+01 0.030389 0.069973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157954D+06 5.198532 11.970062 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000147120 -0.000345439 0.000000000 2 6 -0.000070394 -0.000114836 0.000042953 3 6 -0.000070394 -0.000114836 -0.000042953 4 1 0.000002212 0.000030775 -0.000026651 5 1 0.000002212 0.000030775 0.000026651 6 6 0.000220780 0.000164740 0.000219155 7 6 0.000220780 0.000164740 -0.000219155 8 8 -0.000079038 0.000092041 0.000202473 9 8 -0.000079038 0.000092041 -0.000202473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345439 RMS 0.000141882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000222215 RMS 0.000082308 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 --- 0.01262 0.01286 0.01739 0.01994 0.05512 Eigenvalues --- 0.05935 0.09192 0.10196 0.13169 0.20993 Eigenvalues --- 0.21815 0.23527 0.24827 0.30056 0.31224 Eigenvalues --- 0.34333 0.37691 0.37764 0.59019 0.93118 Eigenvalues --- 0.94246 Angle between quadratic step and forces= 48.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042667 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.55D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 0.00017 0.00000 0.00070 0.00070 2.63361 R2 2.63291 0.00017 0.00000 0.00070 0.00070 2.63361 R3 2.52406 -0.00005 0.00000 -0.00005 -0.00005 2.52400 R4 2.04507 0.00001 0.00000 0.00002 0.00002 2.04509 R5 2.81830 -0.00010 0.00000 -0.00047 -0.00047 2.81783 R6 2.04507 0.00001 0.00000 0.00002 0.00002 2.04509 R7 2.81830 -0.00010 0.00000 -0.00047 -0.00047 2.81783 R8 2.26371 -0.00022 0.00000 -0.00025 -0.00025 2.26347 R9 2.26371 -0.00022 0.00000 -0.00025 -0.00025 2.26347 A1 1.89645 -0.00017 0.00000 -0.00060 -0.00060 1.89585 A2 2.26624 -0.00005 0.00000 -0.00046 -0.00046 2.26578 A3 1.88719 0.00002 0.00000 0.00010 0.00010 1.88730 A4 2.12976 0.00003 0.00000 0.00035 0.00035 2.13011 A5 2.26624 -0.00005 0.00000 -0.00046 -0.00046 2.26578 A6 1.88719 0.00002 0.00000 0.00010 0.00010 1.88730 A7 2.12976 0.00003 0.00000 0.00035 0.00035 2.13011 A8 1.87697 0.00006 0.00000 0.00019 0.00019 1.87716 A9 2.14175 -0.00002 0.00000 -0.00009 -0.00009 2.14166 A10 2.26447 -0.00004 0.00000 -0.00010 -0.00010 2.26436 A11 1.87697 0.00006 0.00000 0.00019 0.00019 1.87716 A12 2.14175 -0.00002 0.00000 -0.00009 -0.00009 2.14166 A13 2.26447 -0.00004 0.00000 -0.00010 -0.00010 2.26436 D1 -0.00116 0.00007 0.00000 0.00116 0.00116 0.00000 D2 -3.14104 -0.00002 0.00000 -0.00056 -0.00056 3.14159 D3 0.00116 -0.00007 0.00000 -0.00116 -0.00116 0.00000 D4 3.14104 0.00002 0.00000 0.00056 0.00056 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14154 0.00000 0.00000 0.00006 0.00005 3.14159 D7 -3.14154 0.00000 0.00000 -0.00006 -0.00005 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00071 -0.00004 0.00000 -0.00071 -0.00071 0.00000 D10 3.14042 0.00006 0.00000 0.00117 0.00117 -3.14159 D11 -3.14083 -0.00005 0.00000 -0.00076 -0.00076 -3.14159 D12 -0.00112 0.00006 0.00000 0.00112 0.00112 0.00000 D13 -0.00071 0.00004 0.00000 0.00071 0.00071 0.00000 D14 -3.14042 -0.00006 0.00000 -0.00117 -0.00117 3.14159 D15 3.14083 0.00005 0.00000 0.00076 0.00076 3.14159 D16 0.00112 -0.00006 0.00000 -0.00112 -0.00112 0.00000 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-6.166695D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3933 -DE/DX = 0.0002 ! ! R2 R(1,7) 1.3933 -DE/DX = 0.0002 ! ! R3 R(2,3) 1.3357 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4914 -DE/DX = -0.0001 ! ! R6 R(3,5) 1.0822 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4914 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.1979 -DE/DX = -0.0002 ! ! R9 R(7,8) 1.1979 -DE/DX = -0.0002 ! ! A1 A(6,1,7) 108.6583 -DE/DX = -0.0002 ! ! A2 A(3,2,4) 129.8457 -DE/DX = -0.0001 ! ! A3 A(3,2,6) 108.1283 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.026 -DE/DX = 0.0 ! ! A5 A(2,3,5) 129.8457 -DE/DX = -0.0001 ! ! A6 A(2,3,7) 108.1283 -DE/DX = 0.0 ! ! A7 A(5,3,7) 122.026 -DE/DX = 0.0 ! ! A8 A(1,6,2) 107.5426 -DE/DX = 0.0001 ! ! A9 A(1,6,9) 122.713 -DE/DX = 0.0 ! ! A10 A(2,6,9) 129.7444 -DE/DX = 0.0 ! ! A11 A(1,7,3) 107.5426 -DE/DX = 0.0001 ! ! A12 A(1,7,8) 122.713 -DE/DX = 0.0 ! ! A13 A(3,7,8) 129.7444 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) -0.0667 -DE/DX = 0.0001 ! ! D2 D(7,1,6,9) 180.0319 -DE/DX = 0.0 ! ! D3 D(6,1,7,3) 0.0667 -DE/DX = -0.0001 ! ! D4 D(6,1,7,8) -180.0319 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0 -DE/DX = 0.0 ! ! D6 D(4,2,3,7) 179.9968 -DE/DX = 0.0 ! ! D7 D(6,2,3,5) -179.9968 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,6,1) 0.0409 -DE/DX = 0.0 ! ! D10 D(3,2,6,9) -180.067 -DE/DX = 0.0001 ! ! D11 D(4,2,6,1) -179.9562 -DE/DX = 0.0 ! ! D12 D(4,2,6,9) -0.0641 -DE/DX = 0.0001 ! ! D13 D(2,3,7,1) -0.0409 -DE/DX = 0.0 ! ! D14 D(2,3,7,8) 180.067 -DE/DX = -0.0001 ! ! D15 D(5,3,7,1) 179.9562 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 21:17:09 2015.