Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8524. 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 28-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq rb3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-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=2,74=-5,75=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07955 -0.05491 0. O 0.35082 -0.05491 0. C 0.85281 1.28448 0. C -0.32374 2.25465 0. C -1.57509 1.38729 0. H -0.41584 3.36841 0. H -2.58569 1.86441 0. O 2.53313 1.60172 0. O -1.96632 -1.51701 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.525 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.71 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4304 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.525 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.71 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5226 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.1176 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1176 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.9629 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.2371 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 129.8 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.5455 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 108.9629 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 121.2371 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 129.8 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 105.7643 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 134.2357 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 105.7644 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 134.2356 calculate D2E/DX2 analytically ! ! A13 A(4,5,7) 120.0 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,6) -180.0 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(6,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 6 0 -1.079548 -0.054909 0.000000 2 8 0 0.350823 -0.054909 0.000000 3 6 0 0.852814 1.284481 0.000000 4 6 0 -0.323741 2.254648 -0.000001 5 6 0 -1.575092 1.387290 -0.000001 6 1 0 -0.415843 3.368410 -0.000002 7 1 0 -2.585690 1.864409 -0.000002 8 8 0 2.533128 1.601725 0.000001 9 8 0 -1.966322 -1.517007 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430371 0.000000 3 C 2.351167 1.430371 0.000000 4 C 2.430082 2.406053 1.524961 0.000000 5 C 1.524960 2.406052 2.430082 1.522560 0.000000 6 H 3.487064 3.508118 2.439723 1.117564 2.295364 7 H 2.439722 3.508117 3.487065 2.295364 1.117564 8 O 3.974401 2.739871 1.710000 2.930531 4.113813 9 O 1.710000 2.739871 3.974401 4.113813 2.930530 6 7 8 9 6 H 0.000000 7 H 2.640124 0.000000 8 O 3.437675 5.125553 0.000000 9 O 5.125553 3.437673 5.474627 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175584 0.096391 0.000000 2 8 0 0.000000 0.911230 0.000000 3 6 0 1.175584 0.096391 0.000000 4 6 0 0.761280 -1.371212 0.000001 5 6 0 -0.761280 -1.371211 0.000001 6 1 0 1.320061 -2.339051 0.000002 7 1 0 -1.320063 -2.339049 0.000002 8 8 0 2.737314 0.792882 -0.000001 9 8 0 -2.737313 0.792882 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6435645 1.7409718 1.3305218 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 240.5915269251 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.16D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -378.936320412 A.U. after 19 cycles NFock= 19 Conv=0.64D-08 -V/T= 2.0145 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 **** Warning!!: The smallest alpha delta epsilon is 0.82632279D-01 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18907309. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 24 vectors produced by pass 0 Test12= 7.00D-15 3.33D-09 XBig12= 4.43D-01 4.19D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.00D-15 3.33D-09 XBig12= 2.50D+00 4.91D-01. 24 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 2.90D-02 3.38D-02. 24 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 9.74D-04 6.00D-03. 24 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 2.88D-06 2.35D-04. 24 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 3.55D-09 1.07D-05. 15 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 2.59D-12 2.29D-07. 2 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 2.10D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 161 with 24 vectors. 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 -- -19.29415 -19.20999 -19.20999 -10.40598 -10.40597 Alpha occ. eigenvalues -- -10.31529 -10.31504 -1.14746 -0.91498 -0.90684 Alpha occ. eigenvalues -- -0.84420 -0.76130 -0.64883 -0.62347 -0.51200 Alpha occ. eigenvalues -- -0.50344 -0.49373 -0.45201 -0.40404 -0.40335 Alpha occ. eigenvalues -- -0.34662 -0.33209 -0.29432 -0.29046 -0.28633 Alpha virt. eigenvalues -- -0.20369 -0.06969 -0.05769 -0.03486 -0.00900 Alpha virt. eigenvalues -- 0.04256 0.07222 0.11359 0.11754 0.19291 Alpha virt. eigenvalues -- 0.28053 0.29529 0.46955 0.47502 0.49006 Alpha virt. eigenvalues -- 0.49392 0.50105 0.53003 0.54017 0.55021 Alpha virt. eigenvalues -- 0.58007 0.61351 0.72465 0.74680 0.75650 Alpha virt. eigenvalues -- 0.78872 0.81520 0.87482 0.88283 0.95261 Alpha virt. eigenvalues -- 0.95751 0.96986 0.97186 0.98142 1.00257 Alpha virt. eigenvalues -- 1.06770 1.07322 1.24361 1.25990 1.27934 Alpha virt. eigenvalues -- 1.30337 1.31987 1.33051 1.39374 1.45750 Alpha virt. eigenvalues -- 1.51990 1.55042 1.58930 1.62027 1.63302 Alpha virt. eigenvalues -- 1.71413 1.77196 1.80460 1.81432 1.81770 Alpha virt. eigenvalues -- 1.82299 1.82915 1.87020 1.89641 1.90029 Alpha virt. eigenvalues -- 1.99142 2.06451 2.07633 2.10169 2.14465 Alpha virt. eigenvalues -- 2.15607 2.17991 2.26782 2.33427 2.33660 Alpha virt. eigenvalues -- 2.51677 2.53934 2.59009 2.62162 2.73691 Alpha virt. eigenvalues -- 2.83282 2.94445 3.53096 3.65476 3.89635 Alpha virt. eigenvalues -- 3.96793 4.02962 4.22366 4.37061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.767929 0.203923 -0.034676 -0.029938 0.335430 0.002686 2 O 0.203923 8.122393 0.203924 -0.057333 -0.057333 0.001504 3 C -0.034676 0.203924 4.767930 0.335429 -0.029938 -0.018901 4 C -0.029938 -0.057333 0.335429 5.160089 0.433299 0.358375 5 C 0.335430 -0.057333 -0.029938 0.433299 5.160088 -0.030534 6 H 0.002686 0.001504 -0.018901 0.358375 -0.030534 0.460383 7 H -0.018901 0.001504 0.002686 -0.030534 0.358375 -0.000238 8 O 0.000488 -0.017982 0.303261 -0.025495 0.000788 -0.000356 9 O 0.303261 -0.017982 0.000488 0.000788 -0.025495 -0.000004 7 8 9 1 C -0.018901 0.000488 0.303261 2 O 0.001504 -0.017982 -0.017982 3 C 0.002686 0.303261 0.000488 4 C -0.030534 -0.025495 0.000788 5 C 0.358375 0.000788 -0.025495 6 H -0.000238 -0.000356 -0.000004 7 H 0.460383 -0.000004 -0.000356 8 O -0.000004 8.100194 0.000000 9 O -0.000356 0.000000 8.100194 Mulliken charges: 1 1 C 0.469798 2 O -0.382619 3 C 0.469798 4 C -0.144681 5 C -0.144681 6 H 0.227086 7 H 0.227086 8 O -0.360894 9 O -0.360894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469798 2 O -0.382619 3 C 0.469798 4 C 0.082405 5 C 0.082406 8 O -0.360894 9 O -0.360894 APT charges: 1 1 C -0.077590 2 O -0.294151 3 C -0.077591 4 C -0.489219 5 C -0.489219 6 H 0.703894 7 H 0.703894 8 O 0.009991 9 O 0.009991 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.077590 2 O -0.294151 3 C -0.077591 4 C 0.214675 5 C 0.214675 8 O 0.009991 9 O 0.009991 Electronic spatial extent (au): = 798.0434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -5.3507 Z= 0.0000 Tot= 5.3507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3562 YY= -33.8323 ZZ= -38.8828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3324 YY= 8.1914 ZZ= 3.1410 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -14.1988 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.1391 XXZ= 0.0000 XZZ= 0.0000 YZZ= 4.7096 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -778.6741 YYYY= -214.8423 ZZZZ= -34.6533 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -147.3609 XXZZ= -115.5540 YYZZ= -51.7946 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.405915269251D+02 E-N=-1.366340156631D+03 KE= 3.735122410577D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 639.498 0.000 116.959 0.000 0.000 31.723 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.057499139 -0.079675381 0.000000038 2 8 -0.023618622 0.034075031 0.000000050 3 6 0.094786695 0.025879872 0.000000038 4 6 -0.054413987 -0.076453752 0.000000023 5 6 0.090686872 0.024121830 0.000000023 6 1 0.015359444 -0.023700044 0.000000025 7 1 0.016802389 -0.022700062 0.000000025 8 8 -0.177064941 -0.035049400 -0.000000111 9 8 0.094961289 0.153501906 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.177064941 RMS 0.062478361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.180493626 RMS 0.049662460 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08687 -0.08249 0.00876 0.01071 0.01502 Eigenvalues --- 0.01665 0.03086 0.03150 0.05452 0.07601 Eigenvalues --- 0.08752 0.09233 0.11161 0.12589 0.15452 Eigenvalues --- 0.18350 0.21356 0.24559 0.27288 0.30952 Eigenvalues --- 0.30959 RFO step: Lambda=-3.21648941D-01 EMin=-8.68716199D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.04313743 RMS(Int)= 0.01197276 Iteration 2 RMS(Cart)= 0.01129646 RMS(Int)= 0.00001738 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.05857 0.00000 -0.03481 -0.03481 2.66820 R2 2.88176 -0.06214 0.00000 -0.02237 -0.02234 2.85941 R3 3.23143 -0.18049 0.00000 -0.09351 -0.09351 3.13792 R4 2.70301 -0.05857 0.00000 -0.01017 -0.01020 2.69281 R5 2.88176 -0.06214 0.00000 -0.01950 -0.01952 2.86223 R6 3.23143 -0.18049 0.00000 -0.27380 -0.27380 2.95763 R7 2.87722 -0.10510 0.00000 -0.05654 -0.05652 2.82070 R8 2.11189 -0.02489 0.00000 -0.01008 -0.01008 2.10180 R9 2.11189 -0.02489 0.00000 -0.01018 -0.01018 2.10171 A1 1.90176 0.01045 0.00000 0.00687 0.00690 1.90866 A2 2.11599 -0.00780 0.00000 -0.00120 -0.00122 2.11477 A3 2.26544 -0.00265 0.00000 -0.00567 -0.00568 2.25976 A4 1.92938 -0.02331 0.00000 -0.01110 -0.01113 1.91825 A5 1.90176 0.01045 0.00000 -0.00076 -0.00081 1.90095 A6 2.11599 -0.00780 0.00000 -0.00387 -0.00385 2.11214 A7 2.26544 -0.00265 0.00000 0.00463 0.00465 2.27009 A8 1.84594 0.00120 0.00000 0.00255 0.00255 1.84848 A9 2.34285 -0.01470 0.00000 -0.01173 -0.01172 2.33113 A10 2.09440 0.01350 0.00000 0.00917 0.00918 2.10357 A11 1.84594 0.00120 0.00000 0.00244 0.00249 1.84843 A12 2.34285 -0.01470 0.00000 -0.01148 -0.01150 2.33135 A13 2.09440 0.01350 0.00000 0.00904 0.00901 2.10341 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.180494 0.000450 NO RMS Force 0.049662 0.000300 NO Maximum Displacement 0.270626 0.001800 NO RMS Displacement 0.052969 0.001200 NO Predicted change in Energy=-8.173105D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054847 -0.042974 0.000000 2 8 0 0.357067 -0.053222 0.000000 3 6 0 0.851989 1.283042 0.000000 4 6 0 -0.321094 2.241154 -0.000001 5 6 0 -1.546042 1.388217 -0.000001 6 1 0 -0.404949 3.350215 -0.000001 7 1 0 -2.557002 1.851794 -0.000001 8 8 0 2.389919 1.573452 0.000001 9 8 0 -1.924514 -1.457538 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411952 0.000000 3 C 2.322573 1.424973 0.000000 4 C 2.399091 2.392501 1.514629 0.000000 5 C 1.513136 2.387378 2.400337 1.492649 0.000000 6 H 3.454867 3.487700 2.419318 1.112227 2.269699 7 H 2.417978 3.481506 3.456110 2.269556 1.112179 8 O 3.805161 2.603565 1.565109 2.792027 3.940317 9 O 1.660515 2.679126 3.901250 4.031288 2.870812 6 7 8 9 6 H 0.000000 7 H 2.622327 0.000000 8 O 3.311823 4.954745 0.000000 9 O 5.042179 3.369232 5.272687 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146045 0.092295 0.000000 2 8 0 -0.003220 0.921486 0.000000 3 6 0 1.176338 0.121990 0.000000 4 6 0 0.778899 -1.339565 0.000001 5 6 0 -0.713639 -1.357741 0.000001 6 1 0 1.355453 -2.290688 0.000002 7 1 0 -1.266679 -2.322671 0.000002 8 8 0 2.596489 0.779818 -0.000001 9 8 0 -2.676030 0.737631 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8452653 1.8607319 1.4114295 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.3889603094 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.91D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 0.000000 -0.006560 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962408. 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. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.017503116 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0141 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.066918346 -0.097601676 0.000000046 2 8 -0.022560302 0.027803707 0.000000049 3 6 0.127348305 0.031996827 0.000000056 4 6 -0.055170530 -0.068561755 0.000000018 5 6 0.082579255 0.026819323 0.000000019 6 1 0.014740983 -0.020583999 0.000000023 7 1 0.014174907 -0.020997092 0.000000023 8 8 -0.193440545 -0.038138263 -0.000000121 9 8 0.099246272 0.159262928 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.193440545 RMS 0.067544702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.197157966 RMS 0.050192263 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= -8.12D-02 DEPred=-8.17D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.93D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09114 -0.07116 0.00876 0.01071 0.01502 Eigenvalues --- 0.01665 0.03086 0.03150 0.05435 0.07606 Eigenvalues --- 0.08752 0.09231 0.11143 0.12127 0.15339 Eigenvalues --- 0.18357 0.19197 0.21366 0.27241 0.30881 Eigenvalues --- 0.30952 RFO step: Lambda=-3.26088512D-01 EMin=-9.11390336D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.05459088 RMS(Int)= 0.03427601 Iteration 2 RMS(Cart)= 0.03368637 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00001212 RMS(Int)= 0.00001475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66820 -0.05087 0.00000 -0.02633 -0.02634 2.64186 R2 2.85941 -0.05214 0.00000 -0.01766 -0.01764 2.84177 R3 3.13792 -0.18765 0.00000 -0.35591 -0.35591 2.78201 R4 2.69281 -0.04806 0.00000 -0.01898 -0.01900 2.67381 R5 2.86223 -0.05108 0.00000 -0.01341 -0.01341 2.84882 R6 2.95763 -0.19716 0.00000 -0.34247 -0.34247 2.61516 R7 2.82070 -0.09528 0.00000 -0.08513 -0.08511 2.73559 R8 2.10180 -0.02164 0.00000 -0.01329 -0.01329 2.08852 R9 2.10171 -0.02164 0.00000 -0.01333 -0.01333 2.08838 A1 1.90866 0.00892 0.00000 0.00198 0.00198 1.91065 A2 2.11477 -0.00624 0.00000 -0.00077 -0.00077 2.11399 A3 2.25976 -0.00268 0.00000 -0.00121 -0.00121 2.25855 A4 1.91825 -0.02033 0.00000 -0.01258 -0.01263 1.90562 A5 1.90095 0.00730 0.00000 -0.00292 -0.00294 1.89802 A6 2.11214 -0.00599 0.00000 0.00028 0.00029 2.11243 A7 2.27009 -0.00131 0.00000 0.00264 0.00265 2.27274 A8 1.84848 0.00216 0.00000 0.00750 0.00753 1.85601 A9 2.33113 -0.01490 0.00000 -0.02058 -0.02059 2.31054 A10 2.10357 0.01274 0.00000 0.01308 0.01306 2.11664 A11 1.84843 0.00195 0.00000 0.00602 0.00606 1.85449 A12 2.33135 -0.01482 0.00000 -0.01986 -0.01988 2.31147 A13 2.10341 0.01288 0.00000 0.01384 0.01382 2.11723 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.197158 0.000450 NO RMS Force 0.050192 0.000300 NO Maximum Displacement 0.349521 0.001800 NO RMS Displacement 0.087302 0.001200 NO Predicted change in Energy=-1.559343D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036375 -0.042391 0.000000 2 8 0 0.361478 -0.063399 0.000000 3 6 0 0.846452 1.265811 0.000000 4 6 0 -0.328536 2.210298 -0.000001 5 6 0 -1.516299 1.382773 -0.000001 6 1 0 -0.397758 3.313324 -0.000001 7 1 0 -2.527236 1.829211 -0.000001 8 8 0 2.204960 1.529596 0.000001 9 8 0 -1.816159 -1.291084 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398011 0.000000 3 C 2.292690 1.414919 0.000000 4 C 2.361280 2.376092 1.507531 0.000000 5 C 1.503801 2.370117 2.365643 1.447611 0.000000 6 H 3.415941 3.461025 2.395907 1.105196 2.231179 7 H 2.392815 3.453497 3.420408 2.231482 1.105126 8 O 3.602416 2.436403 1.383882 2.623348 3.724154 9 O 1.472174 2.499863 3.691504 3.804300 2.690618 6 7 8 9 6 H 0.000000 7 H 2.595625 0.000000 8 O 3.155286 4.741672 0.000000 9 O 4.817928 3.200293 4.911786 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131288 0.115906 0.000000 2 8 0 -0.005411 0.944661 0.000000 3 6 0 1.161229 0.144068 0.000000 4 6 0 0.753010 -1.307141 0.000001 5 6 0 -0.694513 -1.323068 0.000001 6 1 0 1.337115 -2.245374 0.000002 7 1 0 -1.258357 -2.273532 0.000002 8 8 0 2.420437 0.718111 -0.000001 9 8 0 -2.491199 0.679767 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1692475 2.1013508 1.5674505 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.1167804462 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.62D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000272 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.165414422 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.084153133 -0.126152798 0.000000067 2 8 -0.018343408 0.020073334 0.000000040 3 6 0.134329170 0.033241519 0.000000062 4 6 -0.055975884 -0.054691773 0.000000009 5 6 0.069569118 0.031724597 0.000000010 6 1 0.013878090 -0.016101372 0.000000019 7 1 0.010326422 -0.018638467 0.000000020 8 8 -0.172866043 -0.034320149 -0.000000109 9 8 0.103235669 0.164865109 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.172866043 RMS 0.067948879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.194520050 RMS 0.046197191 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.48D-01 DEPred=-1.56D-01 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.49D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05674 0.00876 0.01071 0.01501 0.01664 Eigenvalues --- 0.01889 0.03086 0.03149 0.05587 0.07670 Eigenvalues --- 0.08752 0.09246 0.11178 0.13250 0.15520 Eigenvalues --- 0.18425 0.21350 0.27217 0.30797 0.30952 Eigenvalues --- 0.49094 RFO step: Lambda=-2.68489373D-01 EMin=-5.67433061D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.06563398 RMS(Int)= 0.09868358 Iteration 2 RMS(Cart)= 0.03066527 RMS(Int)= 0.06623858 Iteration 3 RMS(Cart)= 0.03057916 RMS(Int)= 0.03379452 Iteration 4 RMS(Cart)= 0.03057903 RMS(Int)= 0.00135933 Iteration 5 RMS(Cart)= 0.00127223 RMS(Int)= 0.00015963 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64186 -0.03485 0.00000 -0.00992 -0.01018 2.63167 R2 2.84177 -0.03516 0.00000 -0.05214 -0.05234 2.78943 R3 2.78201 -0.19452 0.00000 -0.80831 -0.80831 1.97370 R4 2.67381 -0.03109 0.00000 -0.09932 -0.09928 2.57453 R5 2.84882 -0.03334 0.00000 -0.05990 -0.05961 2.78921 R6 2.61516 -0.17624 0.00000 -0.13939 -0.13939 2.47577 R7 2.73559 -0.07816 0.00000 -0.15157 -0.15143 2.58416 R8 2.08852 -0.01694 0.00000 -0.02822 -0.02822 2.06030 R9 2.08838 -0.01698 0.00000 -0.02789 -0.02789 2.06049 A1 1.91065 0.00384 0.00000 -0.00907 -0.00948 1.90116 A2 2.11399 -0.00225 0.00000 -0.00956 -0.00935 2.10464 A3 2.25855 -0.00159 0.00000 0.01863 0.01883 2.27738 A4 1.90562 -0.01367 0.00000 -0.02778 -0.02807 1.87755 A5 1.89802 0.00155 0.00000 0.01817 0.01848 1.91650 A6 2.11243 -0.00174 0.00000 0.00249 0.00233 2.11477 A7 2.27274 0.00019 0.00000 -0.02066 -0.02081 2.25192 A8 1.85601 0.00430 0.00000 0.00904 0.00946 1.86547 A9 2.31054 -0.01556 0.00000 -0.03579 -0.03600 2.27455 A10 2.11664 0.01126 0.00000 0.02675 0.02654 2.14317 A11 1.85449 0.00397 0.00000 0.00964 0.00961 1.86410 A12 2.31147 -0.01543 0.00000 -0.03733 -0.03732 2.27415 A13 2.11723 0.01146 0.00000 0.02770 0.02771 2.14493 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.194520 0.000450 NO RMS Force 0.046197 0.000300 NO Maximum Displacement 0.675468 0.001800 NO RMS Displacement 0.144729 0.001200 NO Predicted change in Energy=-2.107482D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047809 -0.047022 0.000000 2 8 0 0.344443 -0.079124 0.000000 3 6 0 0.785665 1.209834 0.000000 4 6 0 -0.366181 2.132758 -0.000001 5 6 0 -1.494329 1.359923 -0.000001 6 1 0 -0.396968 3.222587 -0.000001 7 1 0 -2.500297 1.780552 -0.000001 8 8 0 2.065854 1.488274 0.000001 9 8 0 -1.599851 -0.933642 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392622 0.000000 3 C 2.222907 1.362384 0.000000 4 C 2.283869 2.323232 1.475987 0.000000 5 C 1.476102 2.334939 2.284929 1.367477 0.000000 6 H 3.333757 3.383930 2.334480 1.090263 2.161878 7 H 2.334469 3.398667 3.335156 2.162984 1.090366 8 O 3.471604 2.328088 1.310119 2.515979 3.562496 9 O 1.044435 2.123789 3.207051 3.305261 2.295991 6 7 8 9 6 H 0.000000 7 H 2.550187 0.000000 8 O 3.012197 4.575495 0.000000 9 O 4.326795 2.859658 4.393526 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146893 0.209274 0.000000 2 8 0 0.019804 0.969677 0.000000 3 6 0 1.073624 0.106223 0.000000 4 6 0 0.580381 -1.284910 0.000001 5 6 0 -0.785645 -1.221941 0.000001 6 1 0 1.128074 -2.227622 0.000002 7 1 0 -1.419364 -2.109240 0.000002 8 8 0 2.308574 0.543615 -0.000001 9 8 0 -2.083067 0.672332 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7670734 2.5391431 1.8463537 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.6871222198 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.28D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 0.000000 0.000000 0.029803 Ang= 3.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.212977028 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.196532012 0.345479152 -0.000000260 2 8 0.028892569 0.022826384 0.000000018 3 6 0.133743637 0.026429018 0.000000058 4 6 -0.035338818 -0.012058259 -0.000000007 5 6 0.032982659 0.047944076 -0.000000021 6 1 0.012702076 -0.005790299 0.000000013 7 1 0.001068224 -0.012912836 0.000000013 8 8 -0.122703299 -0.022256840 -0.000000078 9 8 -0.247879061 -0.389660397 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.389660397 RMS 0.123512865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.461800027 RMS 0.078304761 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.76D-02 DEPred=-2.11D-01 R= 2.26D-01 Trust test= 2.26D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00876 0.01071 0.01497 0.01662 0.03084 Eigenvalues --- 0.03145 0.04159 0.05661 0.07612 0.08752 Eigenvalues --- 0.09242 0.11134 0.13363 0.15367 0.18363 Eigenvalues --- 0.21339 0.27241 0.30786 0.30952 0.63767 Eigenvalues --- 0.82439 RFO step: Lambda=-1.51444585D-01 EMin= 8.75690666D-03 Quartic linear search produced a step of -0.32040. Iteration 1 RMS(Cart)= 0.06751009 RMS(Int)= 0.08049784 Iteration 2 RMS(Cart)= 0.03326021 RMS(Int)= 0.04602577 Iteration 3 RMS(Cart)= 0.03055763 RMS(Int)= 0.01358949 Iteration 4 RMS(Cart)= 0.01278533 RMS(Int)= 0.00054677 Iteration 5 RMS(Cart)= 0.00000301 RMS(Int)= 0.00054676 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63167 0.03499 0.00326 0.15260 0.15679 2.78847 R2 2.78943 0.01950 0.01677 0.11243 0.12974 2.91916 R3 1.97370 0.46180 0.25898 0.05140 0.31039 2.28408 R4 2.57453 -0.00182 0.03181 -0.00028 0.03153 2.60607 R5 2.78921 -0.00169 0.01910 0.09932 0.11749 2.90670 R6 2.47577 -0.12463 0.04466 -0.72397 -0.67931 1.79646 R7 2.58416 -0.02034 0.04852 -0.16272 -0.11479 2.46937 R8 2.06030 -0.00615 0.00904 -0.00910 -0.00006 2.06024 R9 2.06049 -0.00597 0.00894 -0.00851 0.00043 2.06092 A1 1.90116 -0.02555 0.00304 -0.09144 -0.08700 1.81416 A2 2.10464 0.01718 0.00300 0.04484 0.04714 2.15178 A3 2.27738 0.00837 -0.00603 0.04660 0.03986 2.31724 A4 1.87755 0.00853 0.00899 0.02757 0.03776 1.91531 A5 1.91650 -0.00366 -0.00592 -0.03628 -0.04311 1.87339 A6 2.11477 0.00719 -0.00075 0.06434 0.06405 2.17882 A7 2.25192 -0.00353 0.00667 -0.02806 -0.02094 2.23098 A8 1.86547 0.00863 -0.00303 0.04436 0.03984 1.90530 A9 2.27455 -0.01723 0.01153 -0.10927 -0.09699 2.17756 A10 2.14317 0.00859 -0.00850 0.06491 0.05715 2.20033 A11 1.86410 0.01206 -0.00308 0.05579 0.05251 1.91661 A12 2.27415 -0.01788 0.01196 -0.11859 -0.10653 2.16762 A13 2.14493 0.00582 -0.00888 0.06279 0.05402 2.19895 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.461800 0.000450 NO RMS Force 0.078305 0.000300 NO Maximum Displacement 0.507867 0.001800 NO RMS Displacement 0.115511 0.001200 NO Predicted change in Energy=-1.893033D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046832 -0.074080 0.000000 2 8 0 0.428692 -0.059647 0.000000 3 6 0 0.881738 1.242884 0.000000 4 6 0 -0.354466 2.158162 -0.000001 5 6 0 -1.433721 1.421442 -0.000001 6 1 0 -0.321149 3.247883 -0.000001 7 1 0 -2.460537 1.788920 -0.000001 8 8 0 1.797102 1.499461 0.000001 9 8 0 -1.700300 -1.090888 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.475594 0.000000 3 C 2.335332 1.379071 0.000000 4 C 2.337151 2.352023 1.538159 0.000000 5 C 1.544756 2.379539 2.322334 1.306732 0.000000 6 H 3.400302 3.391462 2.338152 1.090230 2.138622 7 H 2.338660 3.429991 3.386585 2.138194 1.090592 8 O 3.250230 2.074455 0.950644 2.250141 3.231766 9 O 1.208686 2.365601 3.480434 3.516760 2.526434 6 7 8 9 6 H 0.000000 7 H 2.589509 0.000000 8 O 2.746628 4.267468 0.000000 9 O 4.552691 2.978465 4.352211 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155113 0.116290 0.000000 2 8 0 0.019000 1.010066 0.000000 3 6 0 1.175833 0.259350 0.000000 4 6 0 0.761057 -1.221830 0.000001 5 6 0 -0.543207 -1.302103 0.000001 6 1 0 1.455868 -2.061972 0.000001 7 1 0 -1.128677 -2.222220 0.000002 8 8 0 2.056120 0.618264 -0.000001 9 8 0 -2.294945 0.518414 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7350410 2.5474948 1.8483615 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 279.5616409242 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. GSVD: received Info= 1 from GESDD. NBasis= 109 RedAO= T EigKep= 1.35D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998923 0.000000 0.000000 -0.046389 Ang= -5.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.097169516 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021115715 0.005553706 -0.000000009 2 8 -0.063559047 -0.044635935 0.000000017 3 6 -0.974688758 -0.230694680 -0.000000546 4 6 0.008875570 0.008846764 -0.000000010 5 6 -0.030007823 -0.032867355 0.000000006 6 1 0.004692639 -0.004337442 0.000000007 7 1 0.001508985 -0.008335212 0.000000011 8 8 1.014359257 0.277487787 0.000000548 9 8 0.017703461 0.028982367 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 1.014359257 RMS 0.280150421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.051608683 RMS 0.171176610 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 1.16D-01 DEPred=-1.89D-01 R=-6.12D-01 Trust test=-6.12D-01 RLast= 8.23D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55862. Iteration 1 RMS(Cart)= 0.04788643 RMS(Int)= 0.02901204 Iteration 2 RMS(Cart)= 0.02740973 RMS(Int)= 0.00014359 Iteration 3 RMS(Cart)= 0.00009751 RMS(Int)= 0.00012136 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78847 -0.03733 -0.08759 0.00000 -0.08780 2.70067 R2 2.91916 -0.02646 -0.07247 0.00000 -0.07260 2.84657 R3 2.28408 -0.03395 -0.17339 0.00000 -0.17339 2.11070 R4 2.60607 0.04437 -0.01762 0.00000 -0.01762 2.58845 R5 2.90670 0.00542 -0.06563 0.00000 -0.06542 2.84128 R6 1.79646 1.05161 0.37947 0.00000 0.37947 2.17593 R7 2.46937 0.02984 0.06412 0.00000 0.06426 2.53362 R8 2.06024 -0.00419 0.00003 0.00000 0.00003 2.06027 R9 2.06092 -0.00423 -0.00024 0.00000 -0.00024 2.06068 A1 1.81416 0.01704 0.04860 0.00000 0.04830 1.86246 A2 2.15178 -0.00764 -0.02633 0.00000 -0.02618 2.12560 A3 2.31724 -0.00941 -0.02227 0.00000 -0.02212 2.29513 A4 1.91531 0.00673 -0.02109 0.00000 -0.02136 1.89394 A5 1.87339 -0.02102 0.02408 0.00000 0.02428 1.89767 A6 2.17882 0.00459 -0.03578 0.00000 -0.03588 2.14294 A7 2.23098 0.01642 0.01170 0.00000 0.01160 2.24258 A8 1.90530 0.00110 -0.02225 0.00000 -0.02192 1.88338 A9 2.17756 -0.00552 0.05418 0.00000 0.05401 2.23157 A10 2.20033 0.00442 -0.03193 0.00000 -0.03209 2.16823 A11 1.91661 -0.00386 -0.02933 0.00000 -0.02929 1.88732 A12 2.16762 -0.00563 0.05951 0.00000 0.05949 2.22711 A13 2.19895 0.00949 -0.03017 0.00000 -0.03020 2.16875 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 1.051609 0.000450 NO RMS Force 0.171177 0.000300 NO Maximum Displacement 0.282845 0.001800 NO RMS Displacement 0.064315 0.001200 NO Predicted change in Energy=-1.414088D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048168 -0.058985 0.000000 2 8 0 0.380902 -0.072562 0.000000 3 6 0 0.828189 1.222098 0.000000 4 6 0 -0.360038 2.143370 -0.000001 5 6 0 -1.467586 1.387785 -0.000001 6 1 0 -0.361405 3.233618 -0.000001 7 1 0 -2.482612 1.786330 -0.000001 8 8 0 1.946778 1.495235 0.000001 9 8 0 -1.645533 -1.002750 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429134 0.000000 3 C 2.271979 1.369748 0.000000 4 C 2.307356 2.336525 1.503538 0.000000 5 C 1.506338 2.355742 2.301746 1.340735 0.000000 6 H 3.363462 3.388487 2.336953 1.090249 2.151914 7 H 2.337267 3.413970 3.358536 2.152394 1.090466 8 O 3.374211 2.215842 1.151453 2.396138 3.416054 9 O 1.116932 2.229728 3.327048 3.398613 2.397149 6 7 8 9 6 H 0.000000 7 H 2.567911 0.000000 8 O 2.889582 4.438945 0.000000 9 O 4.426714 2.911987 4.375457 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151813 0.166697 0.000000 2 8 0 0.018124 0.987471 0.000000 3 6 0 1.120154 0.173998 0.000000 4 6 0 0.662906 -1.258326 0.000001 5 6 0 -0.677821 -1.263124 0.000001 6 1 0 1.279419 -2.157522 0.000002 7 1 0 -1.288476 -2.166571 0.000002 8 8 0 2.196666 0.582613 -0.000001 9 8 0 -2.178728 0.605994 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7403555 2.5498655 1.8500098 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.6027161862 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.32D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.000000 0.000000 -0.021104 Ang= -2.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 0.000000 0.000000 0.025278 Ang= 2.90 deg. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.270337130 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.089590242 0.144604019 -0.000000111 2 8 -0.014245118 -0.003137320 0.000000019 3 6 -0.081380122 -0.005633243 -0.000000061 4 6 -0.015520465 -0.005923598 -0.000000006 5 6 0.008859191 0.010465272 -0.000000005 6 1 0.009357780 -0.005481419 0.000000010 7 1 0.001456941 -0.010859975 0.000000012 8 8 0.098508311 0.025049555 0.000000049 9 8 -0.096626760 -0.149083292 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.149083292 RMS 0.053885867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177648268 RMS 0.033574929 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00875 0.01070 0.01491 0.01657 0.03083 Eigenvalues --- 0.03139 0.04974 0.07308 0.08750 0.09219 Eigenvalues --- 0.10657 0.12928 0.13776 0.17880 0.19609 Eigenvalues --- 0.21321 0.27144 0.30744 0.30952 0.64373 Eigenvalues --- 1.27296 RFO step: Lambda=-1.14822313D-01 EMin= 8.74671655D-03 Quartic linear search produced a step of -0.02798. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.04609089 RMS(Int)= 0.01938645 Iteration 2 RMS(Cart)= 0.01892222 RMS(Int)= 0.00004986 Iteration 3 RMS(Cart)= 0.00001045 RMS(Int)= 0.00004937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70067 -0.00165 -0.00193 -0.03389 -0.03590 2.66477 R2 2.84657 -0.00404 -0.00160 -0.04963 -0.05121 2.79536 R3 2.11070 0.17765 -0.00383 0.25839 0.25456 2.36525 R4 2.58845 0.01294 -0.00039 -0.01861 -0.01906 2.56939 R5 2.84128 -0.00265 -0.00146 -0.06470 -0.06612 2.77515 R6 2.17593 0.10164 0.00839 0.29784 0.30623 2.48216 R7 2.53362 -0.00213 0.00141 -0.06889 -0.06739 2.46623 R8 2.06027 -0.00549 0.00000 -0.02171 -0.02171 2.03856 R9 2.06068 -0.00533 -0.00001 -0.02132 -0.02133 2.03936 A1 1.86246 -0.00527 0.00108 -0.00493 -0.00388 1.85858 A2 2.12560 0.00465 -0.00059 0.00654 0.00597 2.13157 A3 2.29513 0.00061 -0.00050 -0.00161 -0.00209 2.29304 A4 1.89394 0.00673 -0.00046 -0.00946 -0.01009 1.88385 A5 1.89767 -0.01020 0.00053 -0.00295 -0.00245 1.89522 A6 2.14294 0.00615 -0.00079 -0.00007 -0.00084 2.14209 A7 2.24258 0.00405 0.00026 0.00302 0.00329 2.24587 A8 1.88338 0.00440 -0.00050 0.00964 0.00926 1.89264 A9 2.23157 -0.01183 0.00120 -0.05603 -0.05489 2.17668 A10 2.16823 0.00743 -0.00070 0.04640 0.04563 2.21387 A11 1.88732 0.00434 -0.00065 0.00770 0.00716 1.89448 A12 2.22711 -0.01203 0.00132 -0.05415 -0.05289 2.17422 A13 2.16875 0.00770 -0.00067 0.04645 0.04573 2.21449 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.177648 0.000450 NO RMS Force 0.033575 0.000300 NO Maximum Displacement 0.226206 0.001800 NO RMS Displacement 0.061411 0.001200 NO Predicted change in Energy=-6.244470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054779 -0.026780 0.000000 2 8 0 0.355222 -0.046468 0.000000 3 6 0 0.791975 1.241136 0.000000 4 6 0 -0.375830 2.131566 -0.000001 5 6 0 -1.454785 1.397351 -0.000001 6 1 0 -0.326698 3.209205 -0.000001 7 1 0 -2.475877 1.746642 -0.000001 8 8 0 2.066481 1.558815 0.000001 9 8 0 -1.735182 -1.077327 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410138 0.000000 3 C 2.240114 1.359661 0.000000 4 C 2.262615 2.297448 1.468548 0.000000 5 C 1.479241 2.315327 2.252184 1.305074 0.000000 6 H 3.316882 3.326323 2.263786 1.078759 2.134338 7 H 2.272563 3.351173 3.306719 2.135032 1.079181 8 O 3.500910 2.346346 1.313501 2.508570 3.524966 9 O 1.251638 2.330763 3.429547 3.484944 2.490513 6 7 8 9 6 H 0.000000 7 H 2.599627 0.000000 8 O 2.907076 4.546239 0.000000 9 O 4.512005 2.919491 4.626217 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139492 0.146217 0.000000 2 8 0 0.012537 0.959431 0.000000 3 6 0 1.100620 0.144107 0.000000 4 6 0 0.640555 -1.250515 0.000001 5 6 0 -0.664512 -1.254693 0.000001 6 1 0 1.290199 -2.111726 0.000001 7 1 0 -1.309416 -2.119985 0.000002 8 8 0 2.331566 0.602430 -0.000001 9 8 0 -2.294579 0.628266 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8434164 2.3515324 1.7501474 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.0415999527 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.07D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000726 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.266655985 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036690479 -0.066872405 0.000000035 2 8 -0.006560429 -0.007011953 0.000000028 3 6 0.130169713 0.033390446 0.000000062 4 6 0.028510959 0.026367987 -0.000000005 5 6 -0.035040233 -0.020881403 -0.000000004 6 1 0.004972395 0.002056072 0.000000005 7 1 -0.003690208 -0.004065676 0.000000006 8 8 -0.126556678 -0.031982530 -0.000000076 9 8 0.044884960 0.068999462 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.130169713 RMS 0.043467974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130534655 RMS 0.026141727 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 3.68D-03 DEPred=-6.24D-02 R=-5.90D-02 Trust test=-5.90D-02 RLast= 4.28D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56551. Iteration 1 RMS(Cart)= 0.03478857 RMS(Int)= 0.00020137 Iteration 2 RMS(Cart)= 0.00024044 RMS(Int)= 0.00001175 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66477 -0.00394 0.02030 0.00000 0.02032 2.68509 R2 2.79536 0.00036 0.02896 0.00000 0.02895 2.82431 R3 2.36525 -0.08231 -0.14395 0.00000 -0.14395 2.22130 R4 2.56939 0.00623 0.01078 0.00000 0.01080 2.58018 R5 2.77515 0.00341 0.03739 0.00000 0.03739 2.81254 R6 2.48216 -0.13053 -0.17317 0.00000 -0.17317 2.30898 R7 2.46623 0.04210 0.03811 0.00000 0.03809 2.50432 R8 2.03856 0.00228 0.01228 0.00000 0.01228 2.05084 R9 2.03936 0.00218 0.01206 0.00000 0.01206 2.05142 A1 1.85858 0.00570 0.00219 0.00000 0.00220 1.86078 A2 2.13157 -0.00304 -0.00338 0.00000 -0.00338 2.12819 A3 2.29304 -0.00265 0.00118 0.00000 0.00118 2.29421 A4 1.88385 0.00509 0.00571 0.00000 0.00575 1.88960 A5 1.89522 0.00196 0.00138 0.00000 0.00139 1.89661 A6 2.14209 -0.00151 0.00048 0.00000 0.00047 2.14257 A7 2.24587 -0.00045 -0.00186 0.00000 -0.00186 2.24401 A8 1.89264 -0.00688 -0.00523 0.00000 -0.00526 1.88738 A9 2.17668 -0.00153 0.03104 0.00000 0.03106 2.20773 A10 2.21387 0.00841 -0.02581 0.00000 -0.02579 2.18807 A11 1.89448 -0.00587 -0.00405 0.00000 -0.00408 1.89040 A12 2.17422 -0.00221 0.02991 0.00000 0.02993 2.20414 A13 2.21449 0.00807 -0.02586 0.00000 -0.02585 2.18864 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.130535 0.000450 NO RMS Force 0.026142 0.000300 NO Maximum Displacement 0.127831 0.001800 NO RMS Displacement 0.034754 0.001200 NO Predicted change in Energy=-9.374996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051070 -0.044983 0.000000 2 8 0 0.369727 -0.061199 0.000000 3 6 0 0.812448 1.230406 0.000000 4 6 0 -0.366935 2.138254 -0.000001 5 6 0 -1.462052 1.391961 -0.000001 6 1 0 -0.346214 3.223313 -0.000001 7 1 0 -2.480012 1.769060 -0.000001 8 8 0 1.998836 1.522690 0.000001 9 8 0 -1.684201 -1.035362 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420889 0.000000 3 C 2.258166 1.365373 0.000000 4 C 2.287917 2.319539 1.488332 0.000000 5 C 1.494562 2.338181 2.280231 1.325230 0.000000 6 H 3.343438 3.361634 2.305249 1.085257 2.144515 7 H 2.309249 3.386866 3.336232 2.145088 1.085563 8 O 3.429216 2.272157 1.221861 2.444542 3.463356 9 O 1.175460 2.273239 3.371493 3.436136 2.437468 6 7 8 9 6 H 0.000000 7 H 2.582237 0.000000 8 O 2.896787 4.485619 0.000000 9 O 4.463913 2.915150 4.484238 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146478 0.157699 0.000000 2 8 0 0.015682 0.975201 0.000000 3 6 0 1.111686 0.160941 0.000000 4 6 0 0.653193 -1.255009 0.000001 5 6 0 -0.672029 -1.259556 0.000001 6 1 0 1.284391 -2.137830 0.000001 7 1 0 -1.297831 -2.146584 0.000002 8 8 0 2.255196 0.591439 -0.000001 9 8 0 -2.228976 0.615855 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7847828 2.4613815 1.8061477 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.5496535903 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.21D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000316 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000410 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.286282858 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019842107 0.028490816 -0.000000030 2 8 -0.010841710 -0.004338543 0.000000023 3 6 0.040540034 0.018775556 0.000000011 4 6 0.003292122 0.007051468 -0.000000005 5 6 -0.009076832 -0.002932435 -0.000000004 6 1 0.007478300 -0.002408006 0.000000008 7 1 -0.000601480 -0.007968393 0.000000009 8 8 -0.030973116 -0.007458071 -0.000000025 9 8 -0.019659423 -0.029212393 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.040540034 RMS 0.014744441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035201840 RMS 0.008762449 Search for a local minimum. Step number 8 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 5 4 7 6 8 ITU= 0 -1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00874 0.01070 0.01487 0.01654 0.03083 Eigenvalues --- 0.03136 0.05049 0.07637 0.08751 0.09242 Eigenvalues --- 0.10879 0.12963 0.14666 0.18349 0.21314 Eigenvalues --- 0.27036 0.30656 0.30951 0.52694 1.05512 Eigenvalues --- 1.30345 RFO step: Lambda=-8.29314043D-03 EMin= 8.73900646D-03 Quartic linear search produced a step of -0.00144. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.03987348 RMS(Int)= 0.00103606 Iteration 2 RMS(Cart)= 0.00109699 RMS(Int)= 0.00007845 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00007845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68509 -0.00343 0.00002 -0.08238 -0.08249 2.60260 R2 2.82431 -0.00270 0.00003 -0.01266 -0.01269 2.81162 R3 2.22130 0.03520 -0.00016 0.03676 0.03661 2.25790 R4 2.58018 0.00898 0.00001 0.10273 0.10272 2.68290 R5 2.81254 -0.00098 0.00004 -0.01485 -0.01469 2.79785 R6 2.30898 -0.03186 -0.00019 -0.03589 -0.03608 2.27290 R7 2.50432 0.01574 0.00004 0.06969 0.06983 2.57415 R8 2.05084 -0.00226 0.00001 -0.00671 -0.00670 2.04414 R9 2.05142 -0.00220 0.00001 -0.00688 -0.00687 2.04455 A1 1.86078 -0.00034 0.00000 0.03016 0.02999 1.89077 A2 2.12819 0.00109 0.00000 0.01828 0.01836 2.14655 A3 2.29421 -0.00075 0.00000 -0.04844 -0.04835 2.24587 A4 1.88960 0.00546 0.00001 0.00871 0.00851 1.89812 A5 1.89661 -0.00446 0.00000 -0.02666 -0.02655 1.87006 A6 2.14257 0.00242 0.00000 -0.00985 -0.00990 2.13267 A7 2.24401 0.00204 0.00000 0.03650 0.03645 2.28045 A8 1.88738 -0.00054 -0.00001 -0.00048 -0.00026 1.88712 A9 2.20773 -0.00744 0.00003 -0.06026 -0.06034 2.14739 A10 2.18807 0.00799 -0.00003 0.06074 0.06060 2.24868 A11 1.89040 -0.00012 0.00000 -0.01174 -0.01169 1.87871 A12 2.20414 -0.00782 0.00003 -0.05051 -0.05050 2.15364 A13 2.18864 0.00794 -0.00003 0.06225 0.06219 2.25083 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.035202 0.000450 NO RMS Force 0.008762 0.000300 NO Maximum Displacement 0.153542 0.001800 NO RMS Displacement 0.039767 0.001200 NO Predicted change in Energy=-4.217955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037656 -0.037397 0.000000 2 8 0 0.339270 -0.066636 0.000001 3 6 0 0.824159 1.267724 0.000000 4 6 0 -0.356443 2.161164 -0.000001 5 6 0 -1.475554 1.384548 -0.000001 6 1 0 -0.279467 3.240135 -0.000001 7 1 0 -2.514113 1.687809 -0.000001 8 8 0 1.999662 1.522356 0.000001 9 8 0 -1.709332 -1.025564 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.377237 0.000000 3 C 2.273696 1.419730 0.000000 4 C 2.301678 2.333904 1.480559 0.000000 5 C 1.487845 2.323687 2.302678 1.362182 0.000000 6 H 3.364085 3.364160 2.260176 1.081714 2.207674 7 H 2.270740 3.349608 3.364599 2.208983 1.081930 8 O 3.414401 2.298216 1.202766 2.441169 3.477947 9 O 1.194831 2.261927 3.417271 3.462014 2.421424 6 7 8 9 6 H 0.000000 7 H 2.720911 0.000000 8 O 2.853979 4.516806 0.000000 9 O 4.498966 2.830206 4.499837 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130659 0.165585 0.000000 2 8 0 -0.013449 0.970956 0.000000 3 6 0 1.142964 0.147341 0.000000 4 6 0 0.677778 -1.258240 0.000001 5 6 0 -0.684397 -1.253758 0.000001 6 1 0 1.353391 -2.103018 0.000001 7 1 0 -1.367500 -2.092770 0.000001 8 8 0 2.255391 0.604673 -0.000001 9 8 0 -2.244442 0.598148 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8483284 2.4317944 1.7945589 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7632067082 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.23D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002369 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.288281905 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002319556 0.005695401 -0.000000007 2 8 0.010775487 0.009578622 0.000000013 3 6 0.008100897 -0.008802081 0.000000001 4 6 -0.025224424 -0.012745225 -0.000000002 5 6 0.024571491 0.018348957 -0.000000003 6 1 0.001165014 0.000153683 0.000000002 7 1 -0.000143705 -0.001039087 0.000000003 8 8 -0.011819085 -0.002516298 -0.000000008 9 8 -0.005106120 -0.008673973 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025224424 RMS 0.009384283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025735371 RMS 0.005449470 Search for a local minimum. Step number 9 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 5 4 7 6 8 9 DE= -2.00D-03 DEPred=-4.22D-03 R= 4.74D-01 Trust test= 4.74D-01 RLast= 2.12D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00871 0.01069 0.01470 0.01642 0.03083 Eigenvalues --- 0.03129 0.05790 0.06207 0.08750 0.09244 Eigenvalues --- 0.11147 0.14289 0.16919 0.21298 0.23480 Eigenvalues --- 0.29653 0.30950 0.33289 0.58639 0.90030 Eigenvalues --- 1.13871 RFO step: Lambda=-2.93289624D-03 EMin= 8.70954607D-03 Quartic linear search produced a step of -0.29437. Iteration 1 RMS(Cart)= 0.01871106 RMS(Int)= 0.00057246 Iteration 2 RMS(Cart)= 0.00055913 RMS(Int)= 0.00004754 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60260 0.00456 0.02428 0.01145 0.03582 2.63842 R2 2.81162 0.00225 0.00374 0.01329 0.01707 2.82869 R3 2.25790 0.01004 -0.01078 0.02280 0.01203 2.26993 R4 2.68290 -0.01137 -0.03024 -0.01104 -0.04128 2.64162 R5 2.79785 0.00288 0.00432 0.03960 0.04384 2.84170 R6 2.27290 -0.01208 0.01062 -0.03104 -0.02042 2.25248 R7 2.57415 -0.02574 -0.02056 -0.06401 -0.08462 2.48953 R8 2.04414 0.00024 0.00197 -0.00336 -0.00139 2.04275 R9 2.04455 -0.00015 0.00202 -0.00426 -0.00224 2.04231 A1 1.89077 -0.00277 -0.00883 -0.01228 -0.02099 1.86978 A2 2.14655 0.00065 -0.00541 0.00259 -0.00287 2.14368 A3 2.24587 0.00212 0.01423 0.00969 0.02386 2.26973 A4 1.89812 -0.00385 -0.00251 0.00488 0.00248 1.90060 A5 1.87006 0.00191 0.00781 -0.01337 -0.00563 1.86443 A6 2.13267 -0.00090 0.00291 0.01378 0.01673 2.14940 A7 2.28045 -0.00100 -0.01073 -0.00041 -0.01110 2.26935 A8 1.88712 0.00177 0.00008 0.00683 0.00678 1.89389 A9 2.14739 -0.00206 0.01776 -0.07476 -0.05693 2.09046 A10 2.24868 0.00029 -0.01784 0.06793 0.05016 2.29883 A11 1.87871 0.00295 0.00344 0.01394 0.01736 1.89608 A12 2.15364 -0.00254 0.01487 -0.07961 -0.06473 2.08891 A13 2.25083 -0.00041 -0.01831 0.06567 0.04737 2.29820 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025735 0.000450 NO RMS Force 0.005449 0.000300 NO Maximum Displacement 0.057078 0.001800 NO RMS Displacement 0.018798 0.001200 NO Predicted change in Energy=-1.917306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047104 -0.030719 0.000000 2 8 0 0.348867 -0.055417 0.000001 3 6 0 0.824904 1.258918 0.000000 4 6 0 -0.380241 2.158319 -0.000001 5 6 0 -1.462628 1.407330 -0.000001 6 1 0 -0.249263 3.231331 -0.000001 7 1 0 -2.513207 1.660890 -0.000001 8 8 0 1.985175 1.531947 0.000001 9 8 0 -1.715974 -1.028459 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396189 0.000000 3 C 2.273230 1.397887 0.000000 4 C 2.288361 2.330714 1.503761 0.000000 5 C 1.496878 2.328335 2.292341 1.317402 0.000000 6 H 3.358202 3.340729 2.245940 1.080976 2.190716 7 H 2.238525 3.337240 3.362226 2.190201 1.080744 8 O 3.411252 2.279743 1.191962 2.446944 3.450054 9 O 1.201196 2.282625 3.418794 3.455393 2.448929 6 7 8 9 6 H 0.000000 7 H 2.755309 0.000000 8 O 2.807244 4.500229 0.000000 9 O 4.505225 2.805027 4.500465 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134455 0.158053 0.000000 2 8 0 -0.000587 0.972723 -0.000001 3 6 0 1.138770 0.162813 0.000000 4 6 0 0.659560 -1.262548 0.000001 5 6 0 -0.657841 -1.260920 0.000001 6 1 0 1.377849 -2.070365 0.000001 7 1 0 -1.377458 -2.067244 0.000001 8 8 0 2.248238 0.598537 0.000000 9 8 0 -2.252227 0.597893 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8420938 2.4387773 1.7979286 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.1792693938 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.12D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000491 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.288767867 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001631953 -0.001720259 0.000000002 2 8 0.000637596 -0.000920382 0.000000002 3 6 -0.015860435 -0.002682890 -0.000000003 4 6 0.023964904 0.009233663 0.000000002 5 6 -0.017917806 -0.016920936 0.000000002 6 1 -0.002975376 0.001556325 -0.000000001 7 1 -0.000583012 0.003474053 -0.000000002 8 8 0.007338856 0.001500279 0.000000001 9 8 0.003763320 0.006480146 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.023964904 RMS 0.007861107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017725884 RMS 0.003848818 Search for a local minimum. Step number 10 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 5 4 7 6 8 9 10 DE= -4.86D-04 DEPred=-1.92D-03 R= 2.53D-01 Trust test= 2.53D-01 RLast= 1.64D-01 DXMaxT set to 2.12D-01 ITU= 0 0 0 -1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00867 0.01067 0.01449 0.01626 0.03084 Eigenvalues --- 0.03114 0.05803 0.08257 0.08752 0.09815 Eigenvalues --- 0.11761 0.15090 0.17002 0.21314 0.26808 Eigenvalues --- 0.30545 0.30952 0.34174 0.57475 0.76638 Eigenvalues --- 1.08210 RFO step: Lambda=-3.48274436D-04 EMin= 8.67237603D-03 Quartic linear search produced a step of -0.42175. Iteration 1 RMS(Cart)= 0.00956984 RMS(Int)= 0.00015524 Iteration 2 RMS(Cart)= 0.00016052 RMS(Int)= 0.00001894 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63842 -0.00154 -0.01511 0.02602 0.01090 2.64931 R2 2.82869 -0.00230 -0.00720 -0.00813 -0.01536 2.81333 R3 2.26993 -0.00748 -0.00507 0.00188 -0.00319 2.26674 R4 2.64162 -0.00107 0.01741 -0.03826 -0.02083 2.62079 R5 2.84170 -0.00456 -0.01849 -0.00360 -0.02206 2.81964 R6 2.25248 0.00749 0.00861 0.00199 0.01060 2.26308 R7 2.48953 0.01773 0.03569 0.00818 0.04386 2.53339 R8 2.04275 0.00118 0.00059 0.00159 0.00217 2.04492 R9 2.04231 0.00138 0.00095 0.00159 0.00254 2.04485 A1 1.86978 0.00278 0.00885 -0.00391 0.00490 1.87468 A2 2.14368 -0.00084 0.00121 -0.00566 -0.00443 2.13925 A3 2.26973 -0.00194 -0.01006 0.00957 -0.00047 2.26926 A4 1.90060 0.00023 -0.00105 -0.00355 -0.00459 1.89601 A5 1.86443 0.00343 0.00237 0.01485 0.01727 1.88171 A6 2.14940 -0.00196 -0.00706 0.00194 -0.00514 2.14425 A7 2.26935 -0.00147 0.00468 -0.01679 -0.01213 2.25722 A8 1.89389 -0.00303 -0.00286 -0.00661 -0.00944 1.88445 A9 2.09046 0.00472 0.02401 0.01024 0.03424 2.12470 A10 2.29883 -0.00169 -0.02115 -0.00363 -0.02479 2.27404 A11 1.89608 -0.00341 -0.00732 -0.00078 -0.00814 1.88794 A12 2.08891 0.00502 0.02730 0.00572 0.03304 2.12195 A13 2.29820 -0.00160 -0.01998 -0.00494 -0.02489 2.27330 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017726 0.000450 NO RMS Force 0.003849 0.000300 NO Maximum Displacement 0.032786 0.001800 NO RMS Displacement 0.009540 0.001200 NO Predicted change in Energy=-8.256374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047154 -0.031124 0.000000 2 8 0 0.354619 -0.053818 0.000001 3 6 0 0.818950 1.253006 0.000000 4 6 0 -0.366786 2.158742 -0.000001 5 6 0 -1.469571 1.396440 -0.000001 6 1 0 -0.260464 3.235633 -0.000001 7 1 0 -2.514320 1.678239 -0.000001 8 8 0 1.984421 1.528425 0.000000 9 8 0 -1.709166 -1.031404 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401957 0.000000 3 C 2.265245 1.386865 0.000000 4 C 2.293124 2.327197 1.492088 0.000000 5 C 1.488750 2.330433 2.293011 1.340612 0.000000 6 H 3.360146 3.346463 2.257420 1.082126 2.201038 7 H 2.252665 3.351243 3.360284 2.200633 1.082086 8 O 3.409200 2.271508 1.197572 2.434229 3.456513 9 O 1.199508 2.283611 3.407330 3.461072 2.439638 6 7 8 9 6 H 0.000000 7 H 2.739588 0.000000 8 O 2.820296 4.501235 0.000000 9 O 4.506256 2.826736 4.493919 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134793 0.155392 0.000000 2 8 0 0.004947 0.971771 -0.000001 3 6 0 1.130444 0.161432 0.000000 4 6 0 0.670869 -1.258116 0.000001 5 6 0 -0.669743 -1.258859 0.000001 6 1 0 1.371130 -2.083120 0.000001 7 1 0 -1.368457 -2.085121 0.000001 8 8 0 2.245527 0.598204 0.000000 9 8 0 -2.248391 0.601169 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8475859 2.4430388 1.8006236 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2073884013 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000271 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.289439859 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002016313 -0.003383558 -0.000000006 2 8 -0.004273298 -0.002722543 0.000000001 3 6 -0.000896043 0.002096894 -0.000000007 4 6 -0.003983792 -0.003872883 0.000000003 5 6 0.003550334 0.003065601 0.000000005 6 1 -0.000791102 0.000060126 -0.000000001 7 1 0.000099565 0.000801574 -0.000000002 8 8 0.001884924 0.000271627 0.000000004 9 8 0.002393098 0.003683162 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004273298 RMS 0.002138371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005574929 RMS 0.001433749 Search for a local minimum. Step number 11 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 5 4 7 6 8 9 10 11 DE= -6.72D-04 DEPred=-8.26D-04 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 3.5676D-01 2.6021D-01 Trust test= 8.14D-01 RLast= 8.67D-02 DXMaxT set to 2.60D-01 ITU= 1 0 0 0 -1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00869 0.01068 0.01460 0.01635 0.03084 Eigenvalues --- 0.03121 0.06618 0.08085 0.08751 0.09587 Eigenvalues --- 0.13211 0.16014 0.17545 0.21398 0.26583 Eigenvalues --- 0.30448 0.30952 0.37827 0.67155 0.98271 Eigenvalues --- 1.16201 RFO step: Lambda=-2.14565199D-04 EMin= 8.69322559D-03 Quartic linear search produced a step of -0.13042. Iteration 1 RMS(Cart)= 0.00752784 RMS(Int)= 0.00003826 Iteration 2 RMS(Cart)= 0.00003833 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64931 -0.00362 -0.00142 -0.02031 -0.02174 2.62758 R2 2.81333 0.00067 0.00200 0.00875 0.01076 2.82409 R3 2.26674 -0.00439 0.00042 -0.00300 -0.00259 2.26415 R4 2.62079 0.00206 0.00272 0.01777 0.02048 2.64127 R5 2.81964 0.00002 0.00288 -0.00581 -0.00294 2.81670 R6 2.26308 0.00190 -0.00138 0.00132 -0.00007 2.26302 R7 2.53339 -0.00557 -0.00572 -0.00348 -0.00919 2.52420 R8 2.04492 -0.00002 -0.00028 0.00171 0.00142 2.04635 R9 2.04485 0.00011 -0.00033 0.00211 0.00178 2.04663 A1 1.87468 0.00081 -0.00064 0.00414 0.00350 1.87818 A2 2.13925 -0.00036 0.00058 0.00474 0.00532 2.14457 A3 2.26926 -0.00045 0.00006 -0.00888 -0.00882 2.26044 A4 1.89601 -0.00102 0.00060 -0.00102 -0.00043 1.89557 A5 1.88171 -0.00072 -0.00225 -0.00269 -0.00495 1.87676 A6 2.14425 0.00017 0.00067 -0.00608 -0.00541 2.13885 A7 2.25722 0.00055 0.00158 0.00877 0.01036 2.26758 A8 1.88445 0.00070 0.00123 0.00226 0.00350 1.88795 A9 2.12470 0.00046 -0.00447 0.01374 0.00927 2.13397 A10 2.27404 -0.00116 0.00323 -0.01601 -0.01278 2.26126 A11 1.88794 0.00023 0.00106 -0.00270 -0.00162 1.88631 A12 2.12195 0.00070 -0.00431 0.01764 0.01332 2.13527 A13 2.27330 -0.00093 0.00325 -0.01494 -0.01170 2.26160 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005575 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.029112 0.001800 NO RMS Displacement 0.007534 0.001200 NO Predicted change in Energy=-1.230733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039706 -0.035529 0.000000 2 8 0 0.350531 -0.060137 0.000001 3 6 0 0.819907 1.256393 0.000000 4 6 0 -0.368089 2.156591 -0.000001 5 6 0 -1.466592 1.396648 -0.000001 6 1 0 -0.275869 3.235537 -0.000001 7 1 0 -2.508989 1.690521 -0.000001 8 8 0 1.987105 1.524244 0.000001 9 8 0 -1.707769 -1.030128 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390455 0.000000 3 C 2.264337 1.397700 0.000000 4 C 2.292696 2.330299 1.490533 0.000000 5 C 1.494444 2.328982 2.290796 1.335747 0.000000 6 H 3.359065 3.354675 2.262241 1.082880 2.190738 7 H 2.266725 3.352858 3.357084 2.191044 1.083030 8 O 3.405066 2.277858 1.197537 2.438607 3.456053 9 O 1.198138 2.275408 3.408419 3.456865 2.438731 6 7 8 9 6 H 0.000000 7 H 2.715492 0.000000 8 O 2.837178 4.499168 0.000000 9 O 4.499581 2.836174 4.491871 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131146 0.161050 0.000000 2 8 0 -0.002213 0.972761 -0.000001 3 6 0 1.133189 0.157637 0.000000 4 6 0 0.669007 -1.258776 0.000001 5 6 0 -0.666740 -1.259404 0.000001 6 1 0 1.359082 -2.093298 0.000001 7 1 0 -1.356410 -2.094453 0.000001 8 8 0 2.245257 0.601933 0.000000 9 8 0 -2.246612 0.598394 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8315720 2.4467828 1.8015449 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2625791160 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.18D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000348 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.289515786 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002110088 0.001275037 0.000000006 2 8 0.001018313 0.001519848 -0.000000004 3 6 0.000114282 -0.001238460 0.000000004 4 6 -0.000438471 0.000295156 -0.000000001 5 6 0.000528011 -0.000809327 -0.000000003 6 1 0.000407934 -0.000502602 0.000000001 7 1 0.000463327 -0.000620909 0.000000001 8 8 -0.000353031 0.000082678 -0.000000001 9 8 0.000369725 -0.000001421 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110088 RMS 0.000706386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581308 RMS 0.000440082 Search for a local minimum. Step number 12 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 5 4 7 6 8 9 10 11 12 DE= -7.59D-05 DEPred=-1.23D-04 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 4.3762D-01 1.3317D-01 Trust test= 6.17D-01 RLast= 4.44D-02 DXMaxT set to 2.60D-01 ITU= 1 1 0 0 0 -1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00870 0.01068 0.01465 0.01638 0.03084 Eigenvalues --- 0.03123 0.07680 0.08314 0.08777 0.10029 Eigenvalues --- 0.14829 0.16421 0.18150 0.21681 0.27134 Eigenvalues --- 0.30397 0.30962 0.37919 0.63719 0.93814 Eigenvalues --- 1.14632 RFO step: Lambda=-1.25758407D-05 EMin= 8.70125905D-03 Quartic linear search produced a step of -0.27657. Iteration 1 RMS(Cart)= 0.00240247 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62758 0.00080 0.00601 0.00062 0.00663 2.63421 R2 2.82409 -0.00158 -0.00298 -0.00352 -0.00650 2.81759 R3 2.26415 -0.00020 0.00072 -0.00135 -0.00063 2.26352 R4 2.64127 -0.00142 -0.00566 -0.00138 -0.00705 2.63422 R5 2.81670 -0.00018 0.00081 0.00118 0.00199 2.81869 R6 2.26302 -0.00033 0.00002 0.00061 0.00063 2.26365 R7 2.52420 -0.00001 0.00254 -0.00239 0.00015 2.52435 R8 2.04635 -0.00047 -0.00039 -0.00067 -0.00106 2.04528 R9 2.04663 -0.00061 -0.00049 -0.00091 -0.00141 2.04522 A1 1.87818 -0.00025 -0.00097 0.00007 -0.00090 1.87728 A2 2.14457 -0.00022 -0.00147 -0.00256 -0.00403 2.14054 A3 2.26044 0.00047 0.00244 0.00248 0.00492 2.26536 A4 1.89557 0.00026 0.00012 0.00027 0.00039 1.89596 A5 1.87676 -0.00018 0.00137 -0.00143 -0.00006 1.87670 A6 2.13885 0.00027 0.00150 0.00229 0.00378 2.14263 A7 2.26758 -0.00009 -0.00286 -0.00086 -0.00372 2.26386 A8 1.88795 0.00001 -0.00097 0.00051 -0.00046 1.88749 A9 2.13397 -0.00047 -0.00256 -0.00082 -0.00338 2.13059 A10 2.26126 0.00045 0.00353 0.00031 0.00385 2.26511 A11 1.88631 0.00016 0.00045 0.00058 0.00103 1.88734 A12 2.13527 -0.00056 -0.00368 -0.00070 -0.00438 2.13089 A13 2.26160 0.00040 0.00324 0.00012 0.00335 2.26496 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.007677 0.001800 NO RMS Displacement 0.002403 0.001200 NO Predicted change in Energy=-1.938913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042892 -0.032900 0.000000 2 8 0 0.350843 -0.058023 0.000001 3 6 0 0.819907 1.254659 0.000000 4 6 0 -0.368337 2.156275 -0.000001 5 6 0 -1.467052 1.396499 -0.000001 6 1 0 -0.271807 3.234280 -0.000001 7 1 0 -2.509656 1.686877 -0.000001 8 8 0 1.986603 1.526160 0.000001 9 8 0 -1.707083 -1.029688 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393962 0.000000 3 C 2.264471 1.393971 0.000000 4 C 2.290745 2.328161 1.491588 0.000000 5 C 1.491004 2.328171 2.291353 1.335827 0.000000 6 H 3.356939 3.350664 2.260694 1.082318 2.192270 7 H 2.260317 3.350692 3.357500 2.192164 1.082286 8 O 3.407127 2.277136 1.197870 2.437783 3.456088 9 O 1.197804 2.275784 3.406453 3.455807 2.438032 6 7 8 9 6 H 0.000000 7 H 2.720740 0.000000 8 O 2.831623 4.499131 0.000000 9 O 4.499049 2.832640 4.491735 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132318 0.158299 0.000000 2 8 0 -0.000448 0.971934 -0.000001 3 6 0 1.132153 0.159304 0.000000 4 6 0 0.667961 -1.258215 0.000001 5 6 0 -0.667867 -1.258521 0.000001 6 1 0 1.360681 -2.089810 0.000001 7 1 0 -1.360058 -2.090516 0.000001 8 8 0 2.246079 0.599829 0.000000 9 8 0 -2.245656 0.600129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8418766 2.4466699 1.8021994 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3281321786 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000279 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.289534686 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217944 -0.000231654 -0.000000001 2 8 0.000135334 0.000327603 0.000000000 3 6 -0.000226406 0.000101358 0.000000003 4 6 -0.000029100 -0.000178549 -0.000000001 5 6 0.000136859 0.000173824 0.000000001 6 1 0.000044284 -0.000076832 0.000000000 7 1 0.000031725 -0.000079266 0.000000000 8 8 -0.000218487 -0.000201660 -0.000000001 9 8 -0.000092151 0.000165175 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327603 RMS 0.000137348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309953 RMS 0.000111330 Search for a local minimum. Step number 13 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 5 4 7 6 8 9 10 11 12 13 DE= -1.89D-05 DEPred=-1.94D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 4.3762D-01 4.9406D-02 Trust test= 9.75D-01 RLast= 1.65D-02 DXMaxT set to 2.60D-01 ITU= 1 1 1 0 0 0 -1 0 -1 0 1 1 0 Eigenvalues --- 0.00870 0.01068 0.01463 0.01637 0.03084 Eigenvalues --- 0.03123 0.07995 0.08616 0.09102 0.10103 Eigenvalues --- 0.15379 0.16143 0.17760 0.21576 0.27237 Eigenvalues --- 0.30209 0.30970 0.35839 0.60655 0.98880 Eigenvalues --- 1.15669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-9.62194662D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97664 0.02336 Iteration 1 RMS(Cart)= 0.00083285 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 -0.00011 -0.00015 0.00007 -0.00008 2.63413 R2 2.81759 -0.00001 0.00015 0.00010 0.00025 2.81784 R3 2.26352 -0.00009 0.00001 -0.00016 -0.00015 2.26337 R4 2.63422 -0.00031 0.00016 -0.00128 -0.00112 2.63310 R5 2.81869 -0.00024 -0.00005 -0.00081 -0.00086 2.81783 R6 2.26365 -0.00026 -0.00001 -0.00004 -0.00006 2.26359 R7 2.52435 -0.00022 0.00000 -0.00037 -0.00037 2.52398 R8 2.04528 -0.00007 0.00002 -0.00028 -0.00025 2.04503 R9 2.04522 -0.00005 0.00003 -0.00022 -0.00018 2.04504 A1 1.87728 -0.00005 0.00002 -0.00043 -0.00041 1.87687 A2 2.14054 0.00021 0.00009 0.00215 0.00225 2.14279 A3 2.26536 -0.00017 -0.00011 -0.00172 -0.00183 2.26352 A4 1.89596 -0.00004 -0.00001 0.00001 0.00000 1.89596 A5 1.87670 0.00013 0.00000 0.00057 0.00057 1.87727 A6 2.14263 -0.00023 -0.00009 -0.00173 -0.00182 2.14081 A7 2.26386 0.00010 0.00009 0.00117 0.00125 2.26511 A8 1.88749 -0.00003 0.00001 -0.00026 -0.00025 1.88724 A9 2.13059 -0.00003 0.00008 -0.00079 -0.00071 2.12987 A10 2.26511 0.00007 -0.00009 0.00105 0.00097 2.26608 A11 1.88734 -0.00001 -0.00002 0.00012 0.00010 1.88744 A12 2.13089 -0.00007 0.00010 -0.00128 -0.00118 2.12971 A13 2.26496 0.00007 -0.00008 0.00116 0.00108 2.26604 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.002956 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-1.190240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042292 -0.032997 0.000000 2 8 0 0.351417 -0.057219 0.000001 3 6 0 0.819430 1.255209 0.000000 4 6 0 -0.368521 2.156457 -0.000001 5 6 0 -1.466824 1.396431 -0.000001 6 1 0 -0.271319 3.234267 -0.000001 7 1 0 -2.509744 1.685313 -0.000001 8 8 0 1.986414 1.525334 0.000001 9 8 0 -1.708034 -1.028654 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393919 0.000000 3 C 2.263953 1.393379 0.000000 4 C 2.290780 2.327804 1.491133 0.000000 5 C 1.491138 2.327896 2.290612 1.335630 0.000000 6 H 3.356994 3.349877 2.259735 1.082184 2.192459 7 H 2.259647 3.350024 3.356843 2.192444 1.082190 8 O 3.406091 2.275454 1.197839 2.438040 3.455644 9 O 1.197725 2.277065 3.406480 3.455319 2.437052 6 7 8 9 6 H 0.000000 7 H 2.722096 0.000000 8 O 2.831574 4.499004 0.000000 9 O 4.498516 2.829904 4.491303 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131869 0.159424 0.000000 2 8 0 0.000854 0.971797 -0.000001 3 6 0 1.132084 0.158273 0.000000 4 6 0 0.667288 -1.258570 0.000001 5 6 0 -0.668342 -1.257839 0.000001 6 1 0 1.360080 -2.089931 0.000001 7 1 0 -1.362015 -2.088472 0.000001 8 8 0 2.245660 0.599596 0.000000 9 8 0 -2.245643 0.599940 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8446395 2.4471969 1.8026771 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3648724018 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000154 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.289534930 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037569 0.000258037 0.000000002 2 8 -0.000322215 -0.000305540 0.000000001 3 6 0.000173568 -0.000050478 -0.000000005 4 6 0.000074827 0.000030270 0.000000002 5 6 0.000024806 0.000000383 -0.000000001 6 1 -0.000026411 0.000025817 0.000000000 7 1 -0.000011676 0.000034218 0.000000000 8 8 -0.000107204 0.000145002 0.000000002 9 8 0.000156736 -0.000137707 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322215 RMS 0.000119210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276485 RMS 0.000085773 Search for a local minimum. Step number 14 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 5 4 7 6 8 9 10 11 12 13 14 DE= -2.43D-07 DEPred=-1.19D-06 R= 2.04D-01 Trust test= 2.04D-01 RLast= 4.49D-03 DXMaxT set to 2.60D-01 ITU= 0 1 1 1 0 0 0 -1 0 -1 0 1 1 0 Eigenvalues --- 0.00870 0.01068 0.01463 0.01637 0.03084 Eigenvalues --- 0.03122 0.07569 0.08732 0.09679 0.11925 Eigenvalues --- 0.15415 0.16820 0.20941 0.26810 0.27949 Eigenvalues --- 0.29443 0.30975 0.33319 0.58092 0.96066 Eigenvalues --- 1.13371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-5.53740811D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55620 0.44096 0.00284 Iteration 1 RMS(Cart)= 0.00045503 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 -0.00020 0.00002 -0.00056 -0.00055 2.63358 R2 2.81784 0.00003 -0.00009 0.00028 0.00018 2.81802 R3 2.26337 0.00003 0.00007 0.00001 0.00008 2.26345 R4 2.63310 0.00019 0.00052 -0.00018 0.00033 2.63344 R5 2.81783 0.00000 0.00038 -0.00057 -0.00019 2.81764 R6 2.26359 -0.00007 0.00002 -0.00013 -0.00010 2.26348 R7 2.52398 -0.00001 0.00016 -0.00016 0.00000 2.52398 R8 2.04503 0.00002 0.00012 -0.00007 0.00004 2.04507 R9 2.04504 0.00002 0.00008 -0.00004 0.00004 2.04509 A1 1.87687 0.00008 0.00019 0.00000 0.00019 1.87706 A2 2.14279 -0.00028 -0.00099 -0.00024 -0.00122 2.14157 A3 2.26352 0.00019 0.00080 0.00024 0.00104 2.26456 A4 1.89596 -0.00004 0.00000 -0.00009 -0.00009 1.89588 A5 1.87727 -0.00001 -0.00025 0.00027 0.00001 1.87728 A6 2.14081 0.00019 0.00080 0.00014 0.00094 2.14175 A7 2.26511 -0.00018 -0.00055 -0.00041 -0.00095 2.26415 A8 1.88724 -0.00001 0.00011 -0.00009 0.00003 1.88727 A9 2.12987 0.00004 0.00033 -0.00017 0.00016 2.13003 A10 2.26608 -0.00002 -0.00044 0.00025 -0.00019 2.26589 A11 1.88744 -0.00002 -0.00005 -0.00010 -0.00014 1.88730 A12 2.12971 0.00004 0.00053 -0.00033 0.00020 2.12991 A13 2.26604 -0.00002 -0.00049 0.00043 -0.00006 2.26598 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001323 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-5.604720D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.4911 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3934 -DE/DX = 0.0002 ! ! R5 R(3,4) 1.4911 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1978 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.3356 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5368 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 122.7728 -DE/DX = -0.0003 ! ! A3 A(5,1,9) 129.6904 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 108.6306 -DE/DX = 0.0 ! ! A5 A(2,3,4) 107.5597 -DE/DX = 0.0 ! ! A6 A(2,3,8) 122.6592 -DE/DX = 0.0002 ! ! A7 A(4,3,8) 129.7811 -DE/DX = -0.0002 ! ! A8 A(3,4,5) 108.1307 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.0327 -DE/DX = 0.0 ! ! A10 A(5,4,6) 129.8365 -DE/DX = 0.0 ! ! A11 A(1,5,4) 108.1421 -DE/DX = 0.0 ! ! A12 A(1,5,7) 122.0235 -DE/DX = 0.0 ! ! A13 A(4,5,7) 129.8344 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 180.0 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) -180.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) -180.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D15 D(6,4,5,1) 180.0 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042292 -0.032997 0.000000 2 8 0 0.351417 -0.057219 0.000001 3 6 0 0.819430 1.255209 0.000000 4 6 0 -0.368521 2.156457 -0.000001 5 6 0 -1.466824 1.396431 -0.000001 6 1 0 -0.271319 3.234267 -0.000001 7 1 0 -2.509744 1.685313 -0.000001 8 8 0 1.986414 1.525334 0.000001 9 8 0 -1.708034 -1.028654 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393919 0.000000 3 C 2.263953 1.393379 0.000000 4 C 2.290780 2.327804 1.491133 0.000000 5 C 1.491138 2.327896 2.290612 1.335630 0.000000 6 H 3.356994 3.349877 2.259735 1.082184 2.192459 7 H 2.259647 3.350024 3.356843 2.192444 1.082190 8 O 3.406091 2.275454 1.197839 2.438040 3.455644 9 O 1.197725 2.277065 3.406480 3.455319 2.437052 6 7 8 9 6 H 0.000000 7 H 2.722096 0.000000 8 O 2.831574 4.499004 0.000000 9 O 4.498516 2.829904 4.491303 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131869 0.159424 0.000000 2 8 0 0.000854 0.971797 -0.000001 3 6 0 1.132084 0.158273 0.000000 4 6 0 0.667288 -1.258570 0.000001 5 6 0 -0.668342 -1.257839 0.000001 6 1 0 1.360080 -2.089931 0.000001 7 1 0 -1.362015 -2.088472 0.000001 8 8 0 2.245660 0.599596 0.000000 9 8 0 -2.245643 0.599940 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8446395 2.4471969 1.8026771 ********************************************************************** 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 -- -19.22792 -19.18065 -19.18051 -10.35456 -10.35450 Alpha occ. eigenvalues -- -10.25823 -10.25736 -1.15254 -1.08986 -1.05188 Alpha occ. eigenvalues -- -0.85817 -0.70977 -0.64292 -0.60599 -0.52415 Alpha occ. eigenvalues -- -0.50826 -0.48821 -0.47200 -0.45194 -0.42646 Alpha occ. eigenvalues -- -0.42007 -0.34701 -0.33137 -0.32674 -0.29929 Alpha virt. eigenvalues -- -0.11713 0.02380 0.05104 0.08982 0.12219 Alpha virt. eigenvalues -- 0.14150 0.18417 0.21128 0.27818 0.29620 Alpha virt. eigenvalues -- 0.38963 0.39431 0.46757 0.48054 0.49205 Alpha virt. eigenvalues -- 0.55425 0.55906 0.58261 0.59883 0.62343 Alpha virt. eigenvalues -- 0.63886 0.64854 0.74306 0.75744 0.79813 Alpha virt. eigenvalues -- 0.80606 0.84891 0.89715 0.92558 0.95143 Alpha virt. eigenvalues -- 0.96294 0.99210 1.01925 1.02251 1.07490 Alpha virt. eigenvalues -- 1.12093 1.12781 1.29044 1.31570 1.34270 Alpha virt. eigenvalues -- 1.35589 1.41022 1.46623 1.49172 1.50483 Alpha virt. eigenvalues -- 1.59377 1.70030 1.73204 1.73935 1.76525 Alpha virt. eigenvalues -- 1.76957 1.77833 1.78246 1.79960 1.90515 Alpha virt. eigenvalues -- 1.92708 1.97070 2.03901 2.05357 2.10202 Alpha virt. eigenvalues -- 2.22304 2.24734 2.27975 2.30523 2.49432 Alpha virt. eigenvalues -- 2.50503 2.59197 2.61034 2.61890 2.66449 Alpha virt. eigenvalues -- 2.73560 2.79899 2.90849 2.95320 3.00340 Alpha virt. eigenvalues -- 3.12299 3.20112 3.93498 3.97153 4.07774 Alpha virt. eigenvalues -- 4.31398 4.33421 4.42577 4.78290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302557 0.228955 -0.038046 -0.028251 0.337269 0.004142 2 O 0.228955 8.316842 0.229099 -0.097196 -0.097278 0.002365 3 C -0.038046 0.229099 4.302665 0.337167 -0.028198 -0.027293 4 C -0.028251 -0.097196 0.337167 5.221312 0.464497 0.357981 5 C 0.337269 -0.097278 -0.028198 0.464497 5.221468 -0.029634 6 H 0.004142 0.002365 -0.027293 0.357981 -0.029634 0.501470 7 H -0.027273 0.002363 0.004140 -0.029648 0.358003 -0.001870 8 O -0.000105 -0.063032 0.608770 -0.069321 0.004168 -0.000037 9 O 0.608578 -0.062679 -0.000116 0.004193 -0.069420 -0.000037 7 8 9 1 C -0.027273 -0.000105 0.608578 2 O 0.002363 -0.063032 -0.062679 3 C 0.004140 0.608770 -0.000116 4 C -0.029648 -0.069321 0.004193 5 C 0.358003 0.004168 -0.069420 6 H -0.001870 -0.000037 -0.000037 7 H 0.501450 -0.000037 -0.000043 8 O -0.000037 7.934060 -0.000026 9 O -0.000043 -0.000026 7.933869 Mulliken charges: 1 1 C 0.612174 2 O -0.459440 3 C 0.611811 4 C -0.160735 5 C -0.160875 6 H 0.192912 7 H 0.192915 8 O -0.414441 9 O -0.414319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612174 2 O -0.459440 3 C 0.611811 4 C 0.032176 5 C 0.032040 8 O -0.414441 9 O -0.414319 Electronic spatial extent (au): = 611.7080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0040 Y= -4.0704 Z= 0.0000 Tot= 4.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9559 YY= -35.6279 ZZ= -36.7059 XY= -0.0022 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1927 YY= 4.1354 ZZ= 3.0573 XY= -0.0022 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0206 YYY= -4.4440 ZZZ= 0.0000 XYY= 0.0002 XXY= -11.1337 XXZ= 0.0000 XZZ= 0.0003 YZZ= 4.2863 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8239 YYYY= -199.1436 ZZZZ= -31.0822 XXXY= 0.0201 XXXZ= 0.0000 YYYX= -0.0092 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -108.4863 XXZZ= -80.9005 YYZZ= -43.5381 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0013 N-N= 2.743648724018D+02 E-N=-1.436274101332D+03 KE= 3.759870499487D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d)|C4H2O3|YC8512|28-J an-2016|0||# opt=calcfc freq rb3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|C,-1.0422920919,-0.03299696 59,0.000000224|O,0.3514166677,-0.0572192404,0.0000007965|C,0.819430452 4,1.2552088657,0.000000247|C,-0.3685213634,2.1564567335,-0.0000007497| C,-1.4668243079,1.3964309387,-0.0000007561|H,-0.2713185208,3.234266676 9,-0.0000013307|H,-2.5097439921,1.6853128605,-0.00000134|O,1.986414351 1,1.5253337956,0.0000005342|O,-1.7080341752,-1.0286544047,0.0000005358 ||Version=EM64W-G09RevD.01|State=1-A|HF=-379.2895349|RMSD=3.042e-009|R MSF=1.192e-004|Dipole=-0.9118477,1.316486,-0.0000011|Quadrupole=-2.626 2627,0.353244,2.2730187,-3.9387317,0.0000004,-0.0000004|PG=C01 [X(C4H2 O3)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 5 minutes 17.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 22:01:03 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0422920919,-0.0329969659,0.000000224 O,0,0.3514166677,-0.0572192404,0.0000007965 C,0,0.8194304524,1.2552088657,0.000000247 C,0,-0.3685213634,2.1564567335,-0.0000007497 C,0,-1.4668243079,1.3964309387,-0.0000007561 H,0,-0.2713185208,3.2342666769,-0.0000013307 H,0,-2.5097439921,1.6853128605,-0.00000134 O,0,1.9864143511,1.5253337956,0.0000005342 O,0,-1.7080341752,-1.0286544047,0.0000005358 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4911 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1977 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3934 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4911 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.1978 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3356 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0822 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.5368 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 122.7728 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 129.6904 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.6306 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 107.5597 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 122.6592 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 129.7811 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 108.1307 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 122.0327 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 129.8365 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 108.1421 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 122.0235 calculate D2E/DX2 analytically ! ! A13 A(4,5,7) 129.8344 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -180.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(6,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042292 -0.032997 0.000000 2 8 0 0.351417 -0.057219 0.000001 3 6 0 0.819430 1.255209 0.000000 4 6 0 -0.368521 2.156457 -0.000001 5 6 0 -1.466824 1.396431 -0.000001 6 1 0 -0.271319 3.234267 -0.000001 7 1 0 -2.509744 1.685313 -0.000001 8 8 0 1.986414 1.525334 0.000001 9 8 0 -1.708034 -1.028654 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393919 0.000000 3 C 2.263953 1.393379 0.000000 4 C 2.290780 2.327804 1.491133 0.000000 5 C 1.491138 2.327896 2.290612 1.335630 0.000000 6 H 3.356994 3.349877 2.259735 1.082184 2.192459 7 H 2.259647 3.350024 3.356843 2.192444 1.082190 8 O 3.406091 2.275454 1.197839 2.438040 3.455644 9 O 1.197725 2.277065 3.406480 3.455319 2.437052 6 7 8 9 6 H 0.000000 7 H 2.722096 0.000000 8 O 2.831574 4.499004 0.000000 9 O 4.498516 2.829904 4.491303 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131869 0.159424 0.000000 2 8 0 0.000854 0.971797 -0.000001 3 6 0 1.132084 0.158273 0.000000 4 6 0 0.667288 -1.258570 0.000001 5 6 0 -0.668342 -1.257839 0.000001 6 1 0 1.360080 -2.089931 0.000001 7 1 0 -1.362015 -2.088472 0.000001 8 8 0 2.245660 0.599596 0.000000 9 8 0 -2.245643 0.599940 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8446395 2.4471969 1.8026771 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3648724018 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Maleic Anhydride optimization.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18962408. 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) = -379.289534930 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18907309. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.00D-15 3.33D-09 XBig12= 1.20D+02 9.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.00D-15 3.33D-09 XBig12= 2.25D+01 9.45D-01. 27 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 6.28D-01 1.65D-01. 27 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 4.69D-03 1.76D-02. 27 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 1.36D-05 8.43D-04. 26 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 1.55D-08 2.78D-05. 6 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 9.10D-12 5.37D-07. 1 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 4.35D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 168 with 30 vectors. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22792 -19.18065 -19.18051 -10.35456 -10.35450 Alpha occ. eigenvalues -- -10.25823 -10.25736 -1.15254 -1.08986 -1.05188 Alpha occ. eigenvalues -- -0.85817 -0.70977 -0.64292 -0.60599 -0.52415 Alpha occ. eigenvalues -- -0.50826 -0.48821 -0.47200 -0.45194 -0.42646 Alpha occ. eigenvalues -- -0.42007 -0.34701 -0.33137 -0.32674 -0.29929 Alpha virt. eigenvalues -- -0.11713 0.02380 0.05104 0.08982 0.12219 Alpha virt. eigenvalues -- 0.14150 0.18417 0.21128 0.27818 0.29620 Alpha virt. eigenvalues -- 0.38963 0.39431 0.46757 0.48054 0.49205 Alpha virt. eigenvalues -- 0.55425 0.55906 0.58261 0.59883 0.62343 Alpha virt. eigenvalues -- 0.63886 0.64854 0.74306 0.75744 0.79813 Alpha virt. eigenvalues -- 0.80606 0.84891 0.89715 0.92558 0.95143 Alpha virt. eigenvalues -- 0.96294 0.99210 1.01925 1.02251 1.07490 Alpha virt. eigenvalues -- 1.12093 1.12781 1.29044 1.31570 1.34270 Alpha virt. eigenvalues -- 1.35589 1.41022 1.46623 1.49172 1.50483 Alpha virt. eigenvalues -- 1.59377 1.70030 1.73204 1.73935 1.76525 Alpha virt. eigenvalues -- 1.76957 1.77833 1.78247 1.79960 1.90515 Alpha virt. eigenvalues -- 1.92708 1.97070 2.03901 2.05357 2.10202 Alpha virt. eigenvalues -- 2.22304 2.24734 2.27975 2.30523 2.49432 Alpha virt. eigenvalues -- 2.50503 2.59197 2.61034 2.61890 2.66449 Alpha virt. eigenvalues -- 2.73560 2.79899 2.90849 2.95320 3.00340 Alpha virt. eigenvalues -- 3.12299 3.20112 3.93498 3.97153 4.07774 Alpha virt. eigenvalues -- 4.31398 4.33421 4.42577 4.78290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302557 0.228955 -0.038046 -0.028251 0.337269 0.004142 2 O 0.228955 8.316843 0.229099 -0.097196 -0.097278 0.002365 3 C -0.038046 0.229099 4.302665 0.337167 -0.028198 -0.027293 4 C -0.028251 -0.097196 0.337167 5.221311 0.464497 0.357981 5 C 0.337269 -0.097278 -0.028198 0.464497 5.221469 -0.029634 6 H 0.004142 0.002365 -0.027293 0.357981 -0.029634 0.501470 7 H -0.027273 0.002363 0.004140 -0.029648 0.358003 -0.001870 8 O -0.000105 -0.063032 0.608770 -0.069321 0.004168 -0.000037 9 O 0.608578 -0.062679 -0.000116 0.004193 -0.069420 -0.000037 7 8 9 1 C -0.027273 -0.000105 0.608578 2 O 0.002363 -0.063032 -0.062679 3 C 0.004140 0.608770 -0.000116 4 C -0.029648 -0.069321 0.004193 5 C 0.358003 0.004168 -0.069420 6 H -0.001870 -0.000037 -0.000037 7 H 0.501450 -0.000037 -0.000043 8 O -0.000037 7.934060 -0.000026 9 O -0.000043 -0.000026 7.933869 Mulliken charges: 1 1 C 0.612174 2 O -0.459440 3 C 0.611811 4 C -0.160735 5 C -0.160875 6 H 0.192912 7 H 0.192915 8 O -0.414441 9 O -0.414320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612174 2 O -0.459440 3 C 0.611811 4 C 0.032177 5 C 0.032039 8 O -0.414441 9 O -0.414320 APT charges: 1 1 C 1.035556 2 O -0.784410 3 C 1.035108 4 C -0.085833 5 C -0.085818 6 H 0.086468 7 H 0.086449 8 O -0.643675 9 O -0.643845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.035556 2 O -0.784410 3 C 1.035108 4 C 0.000635 5 C 0.000631 8 O -0.643675 9 O -0.643845 Electronic spatial extent (au): = 611.7080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0040 Y= -4.0704 Z= 0.0000 Tot= 4.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9559 YY= -35.6279 ZZ= -36.7059 XY= -0.0022 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1927 YY= 4.1354 ZZ= 3.0573 XY= -0.0022 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0206 YYY= -4.4439 ZZZ= 0.0000 XYY= 0.0002 XXY= -11.1337 XXZ= 0.0000 XZZ= 0.0003 YZZ= 4.2863 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8239 YYYY= -199.1436 ZZZZ= -31.0822 XXXY= 0.0201 XXXZ= 0.0000 YYYX= -0.0092 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -108.4863 XXZZ= -80.9005 YYZZ= -43.5381 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0013 N-N= 2.743648724018D+02 E-N=-1.436274100879D+03 KE= 3.759870499557D+02 Exact polarizability: 71.243 0.001 41.284 0.000 0.000 19.917 Approx polarizability: 142.027 0.008 59.977 0.000 0.000 29.983 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.2837 -0.0006 0.0004 0.0006 4.1654 7.8889 Low frequencies --- 168.2910 264.2090 399.9193 Diagonal vibrational polarizability: 11.2468687 5.5908346 5.4655941 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 -- 168.2905 264.2089 399.9193 Red. masses -- 15.3923 4.1696 12.9159 Frc consts -- 0.2568 0.1715 1.2171 IR Inten -- 3.0220 0.0000 10.6035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.13 -0.02 0.13 0.00 2 8 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.35 0.00 3 6 0.00 0.00 0.11 0.00 0.00 0.13 0.02 0.13 0.00 4 6 0.00 0.00 0.08 0.00 0.00 0.32 -0.02 0.24 0.00 5 6 0.00 0.00 0.08 0.00 0.00 -0.32 0.02 0.24 0.00 6 1 0.00 0.00 -0.12 0.00 0.00 0.60 0.04 0.29 0.00 7 1 0.00 0.00 -0.12 0.00 0.00 -0.60 -0.04 0.29 0.00 8 8 0.00 0.00 -0.48 0.00 0.00 -0.14 0.25 -0.47 0.00 9 8 0.00 0.00 -0.48 0.00 0.00 0.14 -0.25 -0.47 0.00 4 5 6 A A A Frequencies -- 558.2890 636.2210 639.7314 Red. masses -- 4.7687 10.6743 2.4952 Frc consts -- 0.8757 2.5457 0.6017 IR Inten -- 2.3360 0.5071 0.7572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.13 0.00 -0.39 -0.02 0.00 0.00 0.00 0.22 2 8 -0.14 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 -0.15 3 6 -0.13 0.13 0.00 0.38 -0.02 0.00 0.00 0.00 0.22 4 6 0.16 0.17 0.00 0.03 0.03 0.00 0.00 0.00 0.01 5 6 0.16 -0.17 0.00 -0.03 0.03 0.00 0.00 0.00 0.01 6 1 0.43 0.40 0.00 -0.29 -0.24 0.00 0.00 0.00 -0.66 7 1 0.43 -0.40 0.00 0.28 -0.24 0.00 0.00 0.00 -0.66 8 8 0.02 -0.23 0.00 0.40 0.13 0.00 0.00 0.00 -0.06 9 8 0.02 0.23 0.00 -0.40 0.13 0.00 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 702.9952 762.3278 853.3841 Red. masses -- 8.8114 8.2931 1.8621 Frc consts -- 2.5657 2.8396 0.7990 IR Inten -- 34.7870 0.0000 68.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.33 0.00 0.00 0.00 0.51 0.00 0.00 -0.14 2 8 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 3 6 -0.03 -0.33 0.00 0.00 0.00 -0.51 0.00 0.00 -0.14 4 6 0.35 -0.22 0.00 0.00 0.00 0.21 0.00 0.00 0.12 5 6 0.35 0.22 0.00 0.00 0.00 -0.21 0.00 0.00 0.12 6 1 0.32 -0.25 0.00 0.00 0.00 0.42 0.00 0.00 -0.68 7 1 0.32 0.25 0.00 0.00 0.00 -0.42 0.00 0.00 -0.68 8 8 -0.21 -0.06 0.00 0.00 0.00 0.13 0.00 0.00 0.03 9 8 -0.21 0.06 0.00 0.00 0.00 -0.13 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 876.9440 911.2830 977.2065 Red. masses -- 9.4405 9.0451 1.2862 Frc consts -- 4.2775 4.4256 0.7236 IR Inten -- 6.0771 112.9161 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.48 0.00 0.62 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.07 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.44 0.00 0.01 0.12 0.00 0.00 0.00 -0.11 5 6 -0.01 -0.44 0.00 0.01 -0.12 0.00 0.00 0.00 0.11 6 1 0.13 -0.38 0.00 0.29 0.37 0.00 0.00 0.00 0.70 7 1 -0.12 -0.39 0.00 0.30 -0.36 0.00 0.00 0.00 -0.70 8 8 0.09 0.07 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 9 8 -0.10 0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1065.5601 1086.0448 1277.8482 Red. masses -- 3.2579 1.1621 6.9473 Frc consts -- 2.1794 0.8076 6.6838 IR Inten -- 48.3050 22.3066 158.5167 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.22 0.00 0.01 0.03 0.00 0.16 0.41 0.00 2 8 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.26 0.00 3 6 0.11 -0.22 0.00 -0.01 0.03 0.00 -0.16 0.41 0.00 4 6 -0.09 0.17 0.00 0.04 -0.04 0.00 -0.04 -0.13 0.00 5 6 -0.09 -0.17 0.00 -0.04 -0.04 0.00 0.04 -0.13 0.00 6 1 0.34 0.54 0.00 0.58 0.40 0.00 -0.32 -0.37 0.00 7 1 0.33 -0.54 0.00 -0.58 0.40 0.00 0.32 -0.37 0.00 8 8 0.00 0.03 0.00 0.03 0.00 0.00 0.05 -0.06 0.00 9 8 -0.01 -0.03 0.00 -0.03 0.00 0.00 -0.05 -0.06 0.00 16 17 18 A A A Frequencies -- 1341.6171 1665.8289 1866.7473 Red. masses -- 1.7673 6.6287 12.8609 Frc consts -- 1.8742 10.8377 26.4053 IR Inten -- 2.5873 2.9204 557.7470 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.00 0.03 0.00 0.51 -0.27 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.02 -0.04 0.00 0.00 0.03 0.00 0.51 0.27 0.00 4 6 0.07 0.16 0.00 0.50 0.04 0.00 -0.05 -0.03 0.00 5 6 0.07 -0.16 0.00 -0.50 0.04 0.00 -0.05 0.03 0.00 6 1 -0.58 -0.36 0.00 -0.01 -0.49 0.00 0.10 0.07 0.00 7 1 -0.58 0.36 0.00 0.01 -0.50 0.00 0.10 -0.07 0.00 8 8 -0.03 -0.01 0.00 -0.03 -0.03 0.00 -0.36 -0.15 0.00 9 8 -0.03 0.01 0.00 0.03 -0.03 0.00 -0.35 0.15 0.00 19 20 21 A A A Frequencies -- 1928.6702 3263.5202 3283.3040 Red. masses -- 12.6079 1.0895 1.1088 Frc consts -- 27.6317 6.8367 7.0423 IR Inten -- 56.7732 0.1202 0.1650 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.54 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.03 0.00 0.04 -0.05 0.00 0.05 -0.05 0.00 5 6 -0.04 0.03 0.00 0.04 0.05 0.00 -0.05 -0.05 0.00 6 1 -0.12 -0.07 0.00 -0.45 0.54 0.00 -0.45 0.54 0.00 7 1 0.12 -0.07 0.00 -0.45 -0.54 0.00 0.45 0.54 0.00 8 8 0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 -- 263.67221 737.472811001.14502 X 1.00000 0.00002 0.00000 Y -0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32849 0.11745 0.08651 Rotational constants (GHZ): 6.84464 2.44720 1.80268 Zero-point vibrational energy 146721.6 (Joules/Mol) 35.06731 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 242.13 380.14 575.39 803.25 915.38 (Kelvin) 920.43 1011.45 1096.82 1227.83 1261.73 1311.13 1405.98 1533.10 1562.57 1838.54 1930.29 2396.75 2685.83 2774.92 4695.47 4723.94 Zero-point correction= 0.055883 (Hartree/Particle) Thermal correction to Energy= 0.061067 Thermal correction to Enthalpy= 0.062011 Thermal correction to Gibbs Free Energy= 0.026812 Sum of electronic and zero-point Energies= -379.233652 Sum of electronic and thermal Energies= -379.228468 Sum of electronic and thermal Enthalpies= -379.227524 Sum of electronic and thermal Free Energies= -379.262723 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.320 18.572 74.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.542 12.610 7.657 Vibration 1 0.625 1.881 2.454 Vibration 2 0.671 1.739 1.634 Vibration 3 0.766 1.470 0.963 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.464874D-12 -12.332665 -28.397011 Total V=0 0.235408D+14 13.371822 30.789758 Vib (Bot) 0.771859D-25 -25.112462 -57.823581 Vib (Bot) 1 0.119815D+01 0.078513 0.180782 Vib (Bot) 2 0.733613D+00 -0.134533 -0.309774 Vib (Bot) 3 0.445707D+00 -0.350950 -0.808093 Vib (Bot) 4 0.278854D+00 -0.554623 -1.277066 Vib (V=0) 0.390863D+01 0.592025 1.363188 Vib (V=0) 1 0.179830D+01 0.254861 0.586840 Vib (V=0) 2 0.138780D+01 0.142327 0.327719 Vib (V=0) 3 0.116982D+01 0.068118 0.156847 Vib (V=0) 4 0.107250D+01 0.030399 0.069995 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157943D+06 5.198500 11.969989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037588 0.000258030 0.000000002 2 8 -0.000322241 -0.000305547 0.000000001 3 6 0.000173601 -0.000050423 -0.000000005 4 6 0.000074848 0.000030260 0.000000002 5 6 0.000024847 0.000000392 -0.000000001 6 1 -0.000026417 0.000025798 0.000000000 7 1 -0.000011698 0.000034220 0.000000000 8 8 -0.000107257 0.000144987 0.000000002 9 8 0.000156730 -0.000137717 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322241 RMS 0.000119215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000276479 RMS 0.000085776 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 --- 0.01261 0.01286 0.01739 0.01994 0.05512 Eigenvalues --- 0.05935 0.09194 0.10198 0.13142 0.21006 Eigenvalues --- 0.21813 0.23539 0.24828 0.30032 0.31184 Eigenvalues --- 0.34338 0.37695 0.37768 0.59032 0.93189 Eigenvalues --- 0.94319 Angle between quadratic step and forces= 16.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039500 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 -0.00020 0.00000 -0.00051 -0.00051 2.63361 R2 2.81784 0.00003 0.00000 -0.00001 -0.00001 2.81783 R3 2.26337 0.00003 0.00000 0.00009 0.00009 2.26347 R4 2.63310 0.00019 0.00000 0.00051 0.00051 2.63361 R5 2.81783 0.00000 0.00000 0.00000 0.00000 2.81783 R6 2.26359 -0.00007 0.00000 -0.00012 -0.00012 2.26347 R7 2.52398 -0.00001 0.00000 0.00003 0.00003 2.52400 R8 2.04503 0.00002 0.00000 0.00006 0.00006 2.04509 R9 2.04504 0.00002 0.00000 0.00005 0.00005 2.04509 A1 1.87687 0.00008 0.00000 0.00029 0.00029 1.87716 A2 2.14279 -0.00028 0.00000 -0.00113 -0.00113 2.14166 A3 2.26352 0.00019 0.00000 0.00084 0.00084 2.26436 A4 1.89596 -0.00004 0.00000 -0.00011 -0.00011 1.89585 A5 1.87727 -0.00001 0.00000 -0.00011 -0.00011 1.87716 A6 2.14081 0.00019 0.00000 0.00085 0.00085 2.14166 A7 2.26511 -0.00018 0.00000 -0.00074 -0.00074 2.26436 A8 1.88724 -0.00001 0.00000 0.00006 0.00006 1.88730 A9 2.12987 0.00004 0.00000 0.00023 0.00023 2.13011 A10 2.26608 -0.00002 0.00000 -0.00030 -0.00030 2.26578 A11 1.88744 -0.00002 0.00000 -0.00014 -0.00014 1.88730 A12 2.12971 0.00004 0.00000 0.00039 0.00039 2.13011 A13 2.26604 -0.00002 0.00000 -0.00026 -0.00026 2.26578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-5.264858D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.4911 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3934 -DE/DX = 0.0002 ! ! R5 R(3,4) 1.4911 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1978 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.3356 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5368 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 122.7728 -DE/DX = -0.0003 ! ! A3 A(5,1,9) 129.6904 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 108.6306 -DE/DX = 0.0 ! ! A5 A(2,3,4) 107.5597 -DE/DX = 0.0 ! ! A6 A(2,3,8) 122.6592 -DE/DX = 0.0002 ! ! A7 A(4,3,8) 129.7811 -DE/DX = -0.0002 ! ! A8 A(3,4,5) 108.1307 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.0327 -DE/DX = 0.0 ! ! A10 A(5,4,6) 129.8365 -DE/DX = 0.0 ! ! A11 A(1,5,4) 108.1421 -DE/DX = 0.0 ! ! A12 A(1,5,7) 122.0235 -DE/DX = 0.0 ! ! A13 A(4,5,7) 129.8344 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -180.0 -DE/DX = 0.0 ! ! D5 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D15 D(6,4,5,1) 180.0 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C4H2O3|YC8512|28-J an-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,-1.0422920919,-0.0329969659,0.00 0000224|O,0.3514166677,-0.0572192404,0.0000007965|C,0.8194304524,1.255 2088657,0.000000247|C,-0.3685213634,2.1564567335,-0.0000007497|C,-1.46 68243079,1.3964309387,-0.0000007561|H,-0.2713185208,3.2342666769,-0.00 00013307|H,-2.5097439921,1.6853128605,-0.00000134|O,1.9864143511,1.525 3337956,0.0000005342|O,-1.7080341752,-1.0286544047,0.0000005358||Versi on=EM64W-G09RevD.01|State=1-A|HF=-379.2895349|RMSD=1.761e-009|RMSF=1.1 92e-004|ZeroPoint=0.0558833|Thermal=0.0610667|Dipole=-0.9118469,1.3164 866,-0.0000011|DipoleDeriv=1.3714216,0.3297122,0.0000002,0.3953956,1.3 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138907,-0.00068063,0.,0.00086487,-0.00287114,0.,-0.00698802,-0.0110070 3,0.,0.34483264,-0.31219293,-0.61494607,0.00000019,-0.04977137,0.00108 863,-0.00000001,0.00338313,0.00947883,0.,0.00988274,-0.00643485,0.,-0. 03288263,-0.05056410,0.00000003,-0.00249229,-0.00081027,0.,0.00087872, 0.00089454,0.,-0.00210076,-0.00203346,0.,0.38529538,0.66332675,0.00000 009,0.00000019,-0.06543393,0.,-0.00000002,0.01335847,0.,0.00000001,0.0 0663985,0.,0.,0.00132723,0.00000002,0.00000004,0.02078033,0.,0.,-0.002 80847,0.,0.,-0.00094963,0.,0.,-0.00117158,-0.00000010,-0.00000021,0.02 825775||-0.00003759,-0.00025803,0.,0.00032224,0.00030555,0.,-0.0001736 0,0.00005042,0.,-0.00007485,-0.00003026,0.,-0.00002485,-0.00000039,0., 0.00002642,-0.00002580,0.,0.00001170,-0.00003422,0.,0.00010726,-0.0001 4499,0.,-0.00015673,0.00013772,0.|||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 22:02:25 2016.