Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1404. 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 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\maleic_631gd.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.54513 -0.27869 0. C -0.12944 2.03087 0. C -1.38079 1.16351 0. H -0.09805 2.69006 -0.90191 H -2.00907 1.36546 -0.90191 C 1.04712 1.0607 0. O 2.24579 1.32433 0. C -0.88525 -0.27869 0. O -1.55278 -1.30859 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4304 estimate D2E/DX2 ! ! R2 R(1,8) 1.4304 estimate D2E/DX2 ! ! R3 R(2,3) 1.5226 estimate D2E/DX2 ! ! R4 R(2,4) 1.1176 estimate D2E/DX2 ! ! R5 R(2,6) 1.525 estimate D2E/DX2 ! ! R6 R(3,5) 1.1176 estimate D2E/DX2 ! ! R7 R(3,8) 1.525 estimate D2E/DX2 ! ! R8 R(6,7) 1.2273 estimate D2E/DX2 ! ! R9 R(8,9) 1.2273 estimate D2E/DX2 ! ! A1 A(6,1,8) 110.5455 estimate D2E/DX2 ! ! A2 A(3,2,4) 111.0451 estimate D2E/DX2 ! ! A3 A(3,2,6) 105.7643 estimate D2E/DX2 ! ! A4 A(4,2,6) 110.7068 estimate D2E/DX2 ! ! A5 A(2,3,5) 111.045 estimate D2E/DX2 ! ! A6 A(2,3,8) 105.7644 estimate D2E/DX2 ! ! A7 A(5,3,8) 110.7069 estimate D2E/DX2 ! ! A8 A(1,6,2) 108.9629 estimate D2E/DX2 ! ! A9 A(1,6,7) 122.9492 estimate D2E/DX2 ! ! A10 A(2,6,7) 128.0879 estimate D2E/DX2 ! ! A11 A(1,8,3) 108.9629 estimate D2E/DX2 ! ! A12 A(1,8,9) 122.9492 estimate D2E/DX2 ! ! A13 A(3,8,9) 128.0879 estimate D2E/DX2 ! ! D1 D(8,1,6,2) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,6,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,8,3) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,8,9) -180.0 estimate D2E/DX2 ! ! D5 D(4,2,3,5) -0.0001 estimate D2E/DX2 ! ! D6 D(4,2,3,8) 120.1511 estimate D2E/DX2 ! ! D7 D(6,2,3,5) -120.1512 estimate D2E/DX2 ! ! D8 D(6,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,6,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,6,7) -180.0 estimate D2E/DX2 ! ! D11 D(4,2,6,1) -120.3722 estimate D2E/DX2 ! ! D12 D(4,2,6,7) 59.6278 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,8,9) 180.0 estimate D2E/DX2 ! ! D15 D(5,3,8,1) 120.3722 estimate D2E/DX2 ! ! D16 D(5,3,8,9) -59.6278 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.545125 -0.278689 0.000000 2 6 0 -0.129439 2.030868 -0.000001 3 6 0 -1.380790 1.163510 -0.000001 4 1 0 -0.098050 2.690059 -0.901905 5 1 0 -2.009069 1.365463 -0.901905 6 6 0 1.047116 1.060701 0.000000 7 8 0 2.245786 1.324327 0.000001 8 6 0 -0.885246 -0.278689 0.000000 9 8 0 -1.552779 -1.308595 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.406053 0.000000 3 C 2.406052 1.522560 0.000000 4 H 3.168686 1.117564 2.188425 0.000000 5 H 3.168687 2.188425 1.117564 2.325199 0.000000 6 C 1.430371 1.524961 2.430082 2.186240 3.201028 7 O 2.337072 2.478083 3.630139 2.858710 4.349588 8 C 1.430371 2.430082 1.524960 3.201027 2.186240 9 O 2.337072 3.630139 2.478081 4.349587 2.858710 6 7 8 9 6 C 0.000000 7 O 1.227317 0.000000 8 C 2.351167 3.517530 0.000000 9 O 3.517530 4.621836 1.227317 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.966855 0.043751 2 6 0 -0.761280 1.307824 -0.144343 3 6 0 0.761281 1.307822 -0.144343 4 1 0 -1.162599 1.904257 0.711319 5 1 0 1.162600 1.904257 0.711319 6 6 0 -1.175584 -0.154787 -0.023400 7 8 0 -2.310918 -0.619381 0.015017 8 6 0 1.175584 -0.154788 -0.023400 9 8 0 2.310918 -0.619381 0.015017 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5156354 2.2755818 1.7030324 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 265.8270162522 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= 2.56D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.190758325 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0109 ********************************************************************** 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 -- -19.23821 -19.19163 -19.19163 -10.37056 -10.37054 Alpha occ. eigenvalues -- -10.28393 -10.28367 -1.13449 -1.08029 -1.04328 Alpha occ. eigenvalues -- -0.82890 -0.71445 -0.63458 -0.58565 -0.51425 Alpha occ. eigenvalues -- -0.49414 -0.48559 -0.45104 -0.44892 -0.42172 Alpha occ. eigenvalues -- -0.41777 -0.34613 -0.32755 -0.30769 -0.30618 Alpha virt. eigenvalues -- -0.16706 -0.02756 -0.01546 0.06791 0.11391 Alpha virt. eigenvalues -- 0.13662 0.14242 0.18888 0.24172 0.29663 Alpha virt. eigenvalues -- 0.31634 0.34796 0.46702 0.48911 0.50659 Alpha virt. eigenvalues -- 0.52366 0.54518 0.57201 0.59214 0.59719 Alpha virt. eigenvalues -- 0.60381 0.63404 0.66150 0.71348 0.73752 Alpha virt. eigenvalues -- 0.78511 0.84153 0.85096 0.86731 0.91073 Alpha virt. eigenvalues -- 0.94390 0.95820 0.98945 1.00685 1.00950 Alpha virt. eigenvalues -- 1.05522 1.12064 1.20513 1.32763 1.35716 Alpha virt. eigenvalues -- 1.39512 1.40696 1.42158 1.50205 1.58071 Alpha virt. eigenvalues -- 1.65887 1.68615 1.70689 1.71054 1.73595 Alpha virt. eigenvalues -- 1.74359 1.76151 1.77747 1.80615 1.81654 Alpha virt. eigenvalues -- 1.89371 1.90652 1.94368 1.98343 2.02247 Alpha virt. eigenvalues -- 2.11273 2.18706 2.20475 2.28157 2.40008 Alpha virt. eigenvalues -- 2.42028 2.44295 2.56104 2.57943 2.61329 Alpha virt. eigenvalues -- 2.62658 2.67351 2.71915 2.89996 2.91606 Alpha virt. eigenvalues -- 3.02221 3.13442 3.90081 3.95377 3.99184 Alpha virt. eigenvalues -- 4.08092 4.32567 4.37303 4.71126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.309480 -0.092619 -0.092619 0.002495 0.002495 0.212741 2 C -0.092619 5.344932 0.403081 0.348827 -0.030929 0.316784 3 C -0.092619 0.403081 5.344932 -0.030929 0.348827 -0.038515 4 H 0.002495 0.348827 -0.030929 0.503314 -0.002718 -0.033528 5 H 0.002495 -0.030929 0.348827 -0.002718 0.503314 0.003929 6 C 0.212741 0.316784 -0.038515 -0.033528 0.003929 4.381884 7 O -0.051414 -0.065236 0.002842 0.000671 -0.000061 0.559995 8 C 0.212741 -0.038514 0.316784 0.003929 -0.033528 -0.013988 9 O -0.051414 0.002842 -0.065236 -0.000061 0.000671 -0.000069 7 8 9 1 O -0.051414 0.212741 -0.051414 2 C -0.065236 -0.038514 0.002842 3 C 0.002842 0.316784 -0.065236 4 H 0.000671 0.003929 -0.000061 5 H -0.000061 -0.033528 0.000671 6 C 0.559995 -0.013988 -0.000069 7 O 7.956943 -0.000068 -0.000018 8 C -0.000068 4.381883 0.559995 9 O -0.000018 0.559995 7.956944 Mulliken charges: 1 1 O -0.451887 2 C -0.189168 3 C -0.189168 4 H 0.208000 5 H 0.208000 6 C 0.610766 7 O -0.403655 8 C 0.610767 9 O -0.403655 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.451887 2 C 0.018832 3 C 0.018832 6 C 0.610766 7 O -0.403655 8 C 0.610767 9 O -0.403655 Electronic spatial extent (au): = 643.5653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 3.5312 Z= 0.9334 Tot= 3.6525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6361 YY= -38.0668 ZZ= -36.0698 XY= 0.0000 XZ= 0.0000 YZ= 2.7356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7118 YY= 2.8574 ZZ= 4.8544 XY= 0.0000 XZ= 0.0000 YZ= 2.7356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.3126 ZZZ= 2.6022 XYY= 0.0000 XXY= 7.1663 XXZ= 1.8438 XZZ= 0.0000 YZZ= -2.5926 YYZ= 5.1288 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -587.7447 YYYY= -224.8509 ZZZZ= -36.6710 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 12.1356 ZZZX= 0.0000 ZZZY= 4.4152 XXYY= -124.6033 XXZZ= -85.9401 YYZZ= -41.8004 XXYZ= 5.0857 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.658270162522D+02 E-N=-1.418336831162D+03 KE= 3.750942311670D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.010336491 0.014912461 0.004687317 2 6 -0.077938359 -0.088846719 -0.053598045 3 6 0.110547546 0.041801055 -0.053598402 4 1 0.000386153 0.016175289 0.033122410 5 1 -0.015281740 0.005314915 0.033122707 6 6 0.023704300 0.006508423 0.024222905 7 8 -0.050984124 -0.017538628 -0.006090891 8 6 -0.014413409 -0.019912629 0.024222894 9 8 0.034316125 0.041585832 -0.006090893 ------------------------------------------------------------------- Cartesian Forces: Max 0.110547546 RMS 0.040834307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103780692 RMS 0.024728887 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00474 0.00655 0.00724 0.00974 0.03638 Eigenvalues --- 0.03742 0.08657 0.10730 0.23920 0.24897 Eigenvalues --- 0.25000 0.25000 0.29045 0.29566 0.29938 Eigenvalues --- 0.31812 0.31812 0.39522 0.40146 0.92213 Eigenvalues --- 0.92213 RFO step: Lambda=-7.37584012D-02 EMin= 4.73992668D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.05660503 RMS(Int)= 0.00609608 Iteration 2 RMS(Cart)= 0.00703172 RMS(Int)= 0.00252604 Iteration 3 RMS(Cart)= 0.00001822 RMS(Int)= 0.00252599 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00252599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.02987 0.00000 -0.04367 -0.04479 2.65822 R2 2.70301 -0.02987 0.00000 -0.04367 -0.04479 2.65822 R3 2.87722 -0.10378 0.00000 -0.21351 -0.21213 2.66509 R4 2.11189 -0.01718 0.00000 -0.03307 -0.03307 2.07882 R5 2.88176 -0.01460 0.00000 -0.03083 -0.03043 2.85133 R6 2.11189 -0.01718 0.00000 -0.03307 -0.03307 2.07882 R7 2.88176 -0.01460 0.00000 -0.03083 -0.03043 2.85133 R8 2.31929 -0.05356 0.00000 -0.04058 -0.04058 2.27871 R9 2.31929 -0.05356 0.00000 -0.04058 -0.04058 2.27871 A1 1.92938 -0.01657 0.00000 -0.03633 -0.03723 1.89216 A2 1.93810 0.00734 0.00000 0.07137 0.06366 2.00176 A3 1.84594 0.00669 0.00000 0.01849 0.01789 1.86382 A4 1.93220 0.01485 0.00000 0.09637 0.09006 2.02226 A5 1.93810 0.00734 0.00000 0.07137 0.06366 2.00176 A6 1.84594 0.00669 0.00000 0.01849 0.01789 1.86383 A7 1.93220 0.01485 0.00000 0.09637 0.09006 2.02226 A8 1.90176 0.00160 0.00000 -0.00032 0.00055 1.90231 A9 2.14587 -0.00796 0.00000 -0.01653 -0.01697 2.12890 A10 2.23556 0.00636 0.00000 0.01685 0.01642 2.25197 A11 1.90176 0.00160 0.00000 -0.00032 0.00055 1.90231 A12 2.14587 -0.00796 0.00000 -0.01653 -0.01697 2.12890 A13 2.23556 0.00636 0.00000 0.01685 0.01642 2.25197 D1 0.00000 -0.00405 0.00000 -0.02440 -0.02497 -0.02497 D2 3.14159 -0.00447 0.00000 -0.02069 -0.02167 3.11992 D3 0.00000 0.00405 0.00000 0.02440 0.02497 0.02497 D4 -3.14159 0.00447 0.00000 0.02069 0.02167 -3.11992 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.09703 0.02599 0.00000 0.16658 0.16865 2.26568 D7 -2.09703 -0.02599 0.00000 -0.16658 -0.16865 -2.26568 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00240 0.00000 0.01445 0.01525 0.01526 D10 -3.14159 0.00285 0.00000 0.01048 0.01165 -3.12994 D11 -2.10089 -0.01861 0.00000 -0.13536 -0.13778 -2.23867 D12 1.04070 -0.01816 0.00000 -0.13932 -0.14139 0.89931 D13 0.00000 -0.00240 0.00000 -0.01445 -0.01525 -0.01526 D14 3.14159 -0.00285 0.00000 -0.01048 -0.01165 3.12994 D15 2.10089 0.01861 0.00000 0.13536 0.13778 2.23867 D16 -1.04070 0.01816 0.00000 0.13932 0.14139 -0.89931 Item Value Threshold Converged? Maximum Force 0.103781 0.000450 NO RMS Force 0.024729 0.000300 NO Maximum Displacement 0.129338 0.001800 NO RMS Displacement 0.057890 0.001200 NO Predicted change in Energy=-4.317208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.554431 -0.292115 0.013020 2 6 0 -0.156688 1.971654 -0.068444 3 6 0 -1.315779 1.168245 -0.068444 4 1 0 -0.123569 2.730570 -0.864114 5 1 0 -2.038047 1.403577 -0.864114 6 6 0 1.023598 1.033905 -0.003620 7 8 0 2.200332 1.295382 0.027762 8 6 0 -0.851901 -0.266070 -0.003620 9 8 0 -1.509723 -1.276191 0.027762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.374232 0.000000 3 C 2.374231 1.410304 0.000000 4 H 3.219576 1.100064 2.120216 0.000000 5 H 3.219577 2.120216 1.100064 2.329408 0.000000 6 C 1.406671 1.508857 2.344128 2.221512 3.201683 7 O 2.286778 2.454005 3.519724 2.873277 4.332552 8 C 1.406671 2.344128 1.508856 3.201683 2.221512 9 O 2.286778 3.519724 2.454004 4.332551 2.873277 6 7 8 9 6 C 0.000000 7 O 1.205843 0.000000 8 C 2.281980 3.428592 0.000000 9 O 3.428592 4.514144 1.205843 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.973099 0.060028 2 6 0 -0.705152 1.286568 -0.123394 3 6 0 0.705152 1.286567 -0.123394 4 1 0 -1.164704 1.980133 0.596273 5 1 0 1.164704 1.980133 0.596273 6 6 0 -1.140990 -0.154224 -0.019413 7 8 0 -2.257072 -0.610225 0.002557 8 6 0 1.140990 -0.154225 -0.019413 9 8 0 2.257072 -0.610225 0.002557 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6291082 2.4072740 1.7791303 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 271.4428520234 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= 2.21D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003090 0.000000 0.000000 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.235882879 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.009072353 0.013088722 0.005284191 2 6 -0.043975234 -0.053667962 -0.042012472 3 6 0.065687219 0.022343875 -0.042012619 4 1 0.004741173 0.015206653 0.026010853 5 1 -0.015903230 0.000897044 0.026010950 6 6 0.012681041 0.004948538 0.019095247 7 8 -0.015257828 -0.005156515 -0.005735707 8 6 -0.009084144 -0.010137964 0.019095268 9 8 0.010183357 0.012477610 -0.005735712 ------------------------------------------------------------------- Cartesian Forces: Max 0.065687219 RMS 0.025081194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048028649 RMS 0.012300036 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= -4.51D-02 DEPred=-4.32D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 5.0454D-01 1.4121D+00 Trust test= 1.05D+00 RLast= 4.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00654 0.00717 0.00952 0.02585 Eigenvalues --- 0.02794 0.09627 0.11870 0.23508 0.23818 Eigenvalues --- 0.25000 0.25085 0.28958 0.29741 0.29891 Eigenvalues --- 0.31734 0.31812 0.39510 0.40028 0.92213 Eigenvalues --- 0.93383 RFO step: Lambda=-1.50995404D-02 EMin= 4.71264181D-03 Quartic linear search produced a step of 0.94773. Iteration 1 RMS(Cart)= 0.06833169 RMS(Int)= 0.05197728 Iteration 2 RMS(Cart)= 0.03145340 RMS(Int)= 0.01415542 Iteration 3 RMS(Cart)= 0.00214919 RMS(Int)= 0.01398235 Iteration 4 RMS(Cart)= 0.00001420 RMS(Int)= 0.01398233 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.01398233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65822 -0.01141 -0.04245 0.02074 -0.02896 2.62926 R2 2.65822 -0.01141 -0.04245 0.02074 -0.02896 2.62926 R3 2.66509 -0.04803 -0.20105 0.02076 -0.17139 2.49370 R4 2.07882 -0.00818 -0.03134 0.00315 -0.02819 2.05063 R5 2.85133 -0.00640 -0.02884 0.00372 -0.02229 2.82903 R6 2.07882 -0.00818 -0.03134 0.00315 -0.02819 2.05063 R7 2.85133 -0.00640 -0.02884 0.00372 -0.02229 2.82903 R8 2.27871 -0.01616 -0.03846 0.01848 -0.01997 2.25874 R9 2.27871 -0.01616 -0.03846 0.01848 -0.01997 2.25874 A1 1.89216 -0.00178 -0.03528 0.05525 0.01608 1.90824 A2 2.00176 0.00793 0.06033 0.13061 0.15232 2.15409 A3 1.86382 0.00558 0.01695 0.01770 0.03002 1.89385 A4 2.02226 0.00619 0.08536 0.03449 0.07769 2.09995 A5 2.00176 0.00793 0.06033 0.13061 0.15232 2.15409 A6 1.86383 0.00558 0.01695 0.01770 0.03002 1.89385 A7 2.02226 0.00619 0.08536 0.03448 0.07769 2.09995 A8 1.90231 -0.00474 0.00052 -0.04517 -0.03833 1.86398 A9 2.12890 0.00063 -0.01608 0.03646 0.01692 2.14582 A10 2.25197 0.00412 0.01556 0.00883 0.02099 2.27296 A11 1.90231 -0.00474 0.00052 -0.04517 -0.03833 1.86398 A12 2.12890 0.00063 -0.01608 0.03646 0.01692 2.14582 A13 2.25197 0.00412 0.01556 0.00883 0.02099 2.27296 D1 -0.02497 -0.00347 -0.02367 0.01073 -0.01391 -0.03889 D2 3.11992 -0.00460 -0.02054 -0.02396 -0.04573 3.07420 D3 0.02497 0.00347 0.02367 -0.01073 0.01391 0.03889 D4 -3.11992 0.00460 0.02054 0.02396 0.04573 -3.07420 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.26568 0.01924 0.15983 0.16286 0.33786 2.60354 D7 -2.26568 -0.01924 -0.15983 -0.16285 -0.33786 -2.60354 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.01526 0.00216 0.01446 -0.00706 0.00846 0.02371 D10 -3.12994 0.00339 0.01104 0.03088 0.04340 -3.08654 D11 -2.23867 -0.01833 -0.13058 -0.22711 -0.36080 -2.59948 D12 0.89931 -0.01711 -0.13400 -0.18917 -0.32586 0.57346 D13 -0.01526 -0.00216 -0.01446 0.00706 -0.00846 -0.02371 D14 3.12994 -0.00339 -0.01104 -0.03088 -0.04340 3.08654 D15 2.23867 0.01833 0.13058 0.22711 0.36080 2.59948 D16 -0.89931 0.01711 0.13400 0.18917 0.32586 -0.57346 Item Value Threshold Converged? Maximum Force 0.048029 0.000450 NO RMS Force 0.012300 0.000300 NO Maximum Displacement 0.265780 0.001800 NO RMS Displacement 0.096397 0.001200 NO Predicted change in Energy=-4.166163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.551197 -0.287449 0.045627 2 6 0 -0.165066 1.904139 -0.209088 3 6 0 -1.249618 1.152397 -0.209088 4 1 0 -0.079227 2.829448 -0.769425 5 1 0 -2.146197 1.396756 -0.769426 6 6 0 1.027533 1.017827 -0.026479 7 8 0 2.185542 1.294047 0.080274 8 6 0 -0.838226 -0.275398 -0.026479 9 8 0 -1.503282 -1.262810 0.080274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.319691 0.000000 3 C 2.319691 1.319609 0.000000 4 H 3.282802 1.085147 2.120447 0.000000 5 H 3.282802 2.120447 1.085147 2.514950 0.000000 6 C 1.391345 1.497059 2.288421 2.249190 3.281481 7 O 2.274514 2.445670 3.450234 2.865069 4.415484 8 C 1.391345 2.288421 1.497059 3.281481 2.249190 9 O 2.274514 3.450234 2.445670 4.415484 2.865069 6 7 8 9 6 C 0.000000 7 O 1.195273 0.000000 8 C 2.270129 3.408478 0.000000 9 O 3.408478 4.488311 1.195273 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.959703 0.074558 2 6 0 -0.659805 1.259218 -0.073816 3 6 0 0.659805 1.259218 -0.073816 4 1 0 -1.257475 2.060284 0.348827 5 1 0 1.257475 2.060284 0.348827 6 6 0 -1.135065 -0.158439 0.000774 7 8 0 -2.244156 -0.603268 -0.026101 8 6 0 1.135065 -0.158439 0.000774 9 8 0 2.244156 -0.603268 -0.026102 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8387121 2.4518975 1.8106706 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 274.8344421278 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= 1.71D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002738 0.000000 0.000000 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.271949322 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003331761 -0.004806782 0.004175221 2 6 0.018827379 0.004558959 -0.026624417 3 6 -0.010876500 -0.016029725 -0.026624384 4 1 0.002338980 0.009041137 0.015763976 5 1 -0.009286964 0.000982754 0.015763965 6 6 -0.005732726 0.003553401 0.013482261 7 8 0.003386230 -0.000550737 -0.004709419 8 6 -0.001315463 0.006615101 0.013482202 9 8 -0.000672696 -0.003364109 -0.004709405 ------------------------------------------------------------------- Cartesian Forces: Max 0.026624417 RMS 0.011244276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023841619 RMS 0.006053850 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= -3.61D-02 DEPred=-4.17D-02 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 8.99D-01 DXNew= 8.4853D-01 2.6981D+00 Trust test= 8.66D-01 RLast= 8.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.00643 0.00720 0.00970 0.01245 Eigenvalues --- 0.01884 0.12636 0.13651 0.22917 0.24935 Eigenvalues --- 0.24986 0.26297 0.28911 0.29858 0.31550 Eigenvalues --- 0.31812 0.35867 0.39418 0.39989 0.92213 Eigenvalues --- 0.92912 RFO step: Lambda=-2.02338846D-02 EMin= 4.68719087D-03 Quartic linear search produced a step of 0.48912. Iteration 1 RMS(Cart)= 0.06533100 RMS(Int)= 0.06553263 Iteration 2 RMS(Cart)= 0.03406285 RMS(Int)= 0.01659734 Iteration 3 RMS(Cart)= 0.00278304 RMS(Int)= 0.01636189 Iteration 4 RMS(Cart)= 0.00002809 RMS(Int)= 0.01636185 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.01636185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62926 0.00268 -0.01417 0.02810 0.00505 2.63431 R2 2.62926 0.00268 -0.01417 0.02810 0.00505 2.63431 R3 2.49370 0.02384 -0.08383 0.17848 0.10551 2.59921 R4 2.05063 -0.00024 -0.01379 0.01354 -0.00025 2.05038 R5 2.82903 0.00008 -0.01090 0.00959 0.00196 2.83099 R6 2.05063 -0.00024 -0.01379 0.01354 -0.00025 2.05038 R7 2.82903 0.00008 -0.01090 0.00959 0.00196 2.83099 R8 2.25874 0.00273 -0.00977 0.01450 0.00473 2.26347 R9 2.25874 0.00273 -0.00977 0.01450 0.00473 2.26347 A1 1.90824 0.00047 0.00787 0.00169 0.00562 1.91386 A2 2.15409 0.00637 0.07450 0.06683 0.09529 2.24938 A3 1.89385 -0.00351 0.01469 -0.02538 -0.01671 1.87714 A4 2.09995 0.00250 0.03800 0.05484 0.04390 2.14385 A5 2.15409 0.00637 0.07450 0.06683 0.09529 2.24938 A6 1.89385 -0.00351 0.01469 -0.02538 -0.01671 1.87714 A7 2.09995 0.00250 0.03800 0.05484 0.04390 2.14385 A8 1.86398 0.00322 -0.01875 0.02380 0.01262 1.87660 A9 2.14582 -0.00265 0.00827 -0.01366 -0.01003 2.13579 A10 2.27296 -0.00056 0.01027 -0.00814 -0.00245 2.27051 A11 1.86398 0.00322 -0.01875 0.02380 0.01262 1.87660 A12 2.14582 -0.00265 0.00827 -0.01366 -0.01003 2.13579 A13 2.27296 -0.00056 0.01027 -0.00814 -0.00245 2.27051 D1 -0.03889 -0.00207 -0.00681 -0.03262 -0.03835 -0.07724 D2 3.07420 -0.00141 -0.02237 0.03375 0.01330 3.08750 D3 0.03889 0.00207 0.00681 0.03262 0.03835 0.07724 D4 -3.07420 0.00141 0.02237 -0.03375 -0.01330 -3.08750 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.60354 0.01004 0.16525 0.18737 0.36784 2.97138 D7 -2.60354 -0.01004 -0.16525 -0.18737 -0.36784 -2.97138 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02371 0.00122 0.00414 0.01965 0.02292 0.04664 D10 -3.08654 0.00054 0.02123 -0.05324 -0.03397 -3.12051 D11 -2.59948 -0.00994 -0.17647 -0.16630 -0.33789 -2.93737 D12 0.57346 -0.01062 -0.15938 -0.23920 -0.39479 0.17867 D13 -0.02371 -0.00122 -0.00414 -0.01965 -0.02292 -0.04664 D14 3.08654 -0.00054 -0.02123 0.05324 0.03397 3.12051 D15 2.59948 0.00994 0.17647 0.16631 0.33789 2.93737 D16 -0.57346 0.01062 0.15938 0.23920 0.39478 -0.17867 Item Value Threshold Converged? Maximum Force 0.023842 0.000450 NO RMS Force 0.006054 0.000300 NO Maximum Displacement 0.263753 0.001800 NO RMS Displacement 0.092595 0.001200 NO Predicted change in Energy=-2.094220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.550185 -0.285989 0.097602 2 6 0 -0.129156 1.901335 -0.348660 3 6 0 -1.259595 1.117786 -0.348660 4 1 0 -0.012693 2.928838 -0.677194 5 1 0 -2.262615 1.369336 -0.677195 6 6 0 1.034547 1.015505 -0.024015 7 8 0 2.195853 1.281719 0.099163 8 6 0 -0.838513 -0.282781 -0.024015 9 8 0 -1.495357 -1.276792 0.099164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.333461 0.000000 3 C 2.333461 1.375443 0.000000 4 H 3.354438 1.085016 2.223198 0.000000 5 H 3.354438 2.223197 1.085016 2.737553 0.000000 6 C 1.394017 1.498097 2.319255 2.276884 3.379810 7 O 2.272869 2.447475 3.488200 2.862413 4.526405 8 C 1.394017 2.319255 1.498097 3.379810 2.276884 9 O 2.272869 3.488200 2.447475 4.526405 2.862413 6 7 8 9 6 C 0.000000 7 O 1.197779 0.000000 8 C 2.279013 3.416169 0.000000 9 O 3.416169 4.491214 1.197779 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.958382 0.059774 2 6 0 -0.687721 1.270039 -0.019074 3 6 0 0.687721 1.270039 -0.019073 4 1 0 -1.368776 2.103537 0.117696 5 1 0 1.368776 2.103537 0.117696 6 6 0 -1.139506 -0.158270 -0.008259 7 8 0 -2.245607 -0.617578 -0.024100 8 6 0 1.139506 -0.158270 -0.008258 9 8 0 2.245607 -0.617578 -0.024100 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7329037 2.4330089 1.7885814 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 273.1513934034 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= 1.36D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000495 0.000000 0.000000 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.285913537 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000037759 -0.000054475 0.006306312 2 6 -0.029090851 -0.025842882 -0.006322755 3 6 0.034408584 0.018170918 -0.006322830 4 1 -0.000367973 -0.000379653 0.005867384 5 1 0.000484654 0.000211308 0.005867400 6 6 -0.004950263 0.001211145 -0.002060950 7 8 -0.000538228 0.000828448 -0.000636855 8 6 0.000603173 0.005060472 -0.002060783 9 8 -0.000586856 0.000794719 -0.000636922 ------------------------------------------------------------------- Cartesian Forces: Max 0.034408584 RMS 0.011022885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038419624 RMS 0.006774137 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= -1.40D-02 DEPred=-2.09D-02 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-01 DXNew= 1.4270D+00 2.7686D+00 Trust test= 6.67D-01 RLast= 9.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00555 0.00698 0.00715 0.00944 Eigenvalues --- 0.02277 0.15190 0.15551 0.22749 0.24933 Eigenvalues --- 0.24991 0.26063 0.28903 0.29816 0.31420 Eigenvalues --- 0.31812 0.37758 0.39991 0.51865 0.92213 Eigenvalues --- 0.93096 RFO step: Lambda=-6.76288066D-03 EMin= 4.66487345D-03 Quartic linear search produced a step of 0.07826. Iteration 1 RMS(Cart)= 0.04413363 RMS(Int)= 0.00435334 Iteration 2 RMS(Cart)= 0.00311816 RMS(Int)= 0.00233887 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00233885 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00233885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63431 -0.00304 0.00040 -0.00258 -0.00357 2.63074 R2 2.63431 -0.00304 0.00040 -0.00258 -0.00357 2.63074 R3 2.59921 -0.03842 0.00826 -0.07904 -0.06908 2.53013 R4 2.05038 -0.00218 -0.00002 -0.00540 -0.00542 2.04496 R5 2.83099 -0.00411 0.00015 -0.01126 -0.01058 2.82041 R6 2.05038 -0.00218 -0.00002 -0.00540 -0.00542 2.04496 R7 2.83099 -0.00411 0.00015 -0.01126 -0.01058 2.82041 R8 2.26347 -0.00040 0.00037 0.00257 0.00294 2.26641 R9 2.26347 -0.00040 0.00037 0.00257 0.00294 2.26641 A1 1.91386 -0.00865 0.00044 -0.01941 -0.02151 1.89235 A2 2.24938 -0.00139 0.00746 0.02074 0.02215 2.27153 A3 1.87714 0.00422 -0.00131 0.00966 0.00685 1.88399 A4 2.14385 -0.00229 0.00344 -0.01392 -0.01663 2.12722 A5 2.24938 -0.00139 0.00746 0.02074 0.02215 2.27153 A6 1.87714 0.00422 -0.00131 0.00966 0.00685 1.88398 A7 2.14385 -0.00229 0.00344 -0.01392 -0.01663 2.12722 A8 1.87660 0.00017 0.00099 0.00563 0.00500 1.88161 A9 2.13579 0.00110 -0.00078 0.00369 0.00122 2.13701 A10 2.27051 -0.00123 -0.00019 -0.00690 -0.00871 2.26180 A11 1.87660 0.00017 0.00099 0.00563 0.00500 1.88161 A12 2.13579 0.00110 -0.00078 0.00369 0.00122 2.13701 A13 2.27051 -0.00123 -0.00019 -0.00690 -0.00871 2.26180 D1 -0.07724 0.00185 -0.00300 0.12631 0.12337 0.04613 D2 3.08750 0.00004 0.00104 0.02679 0.02732 3.11481 D3 0.07724 -0.00185 0.00300 -0.12631 -0.12337 -0.04613 D4 -3.08750 -0.00004 -0.00104 -0.02679 -0.02732 -3.11482 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.97138 0.00346 0.02879 0.10676 0.13777 3.10915 D7 -2.97138 -0.00346 -0.02879 -0.10676 -0.13777 -3.10915 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.04664 -0.00077 0.00179 -0.07538 -0.07499 -0.02835 D10 -3.12051 0.00128 -0.00266 0.03470 0.03043 -3.09008 D11 -2.93737 -0.00402 -0.02644 -0.17817 -0.20337 -3.14074 D12 0.17867 -0.00197 -0.03090 -0.06809 -0.09796 0.08072 D13 -0.04664 0.00077 -0.00179 0.07538 0.07498 0.02835 D14 3.12051 -0.00128 0.00266 -0.03470 -0.03042 3.09008 D15 2.93737 0.00402 0.02644 0.17817 0.20337 3.14074 D16 -0.17867 0.00197 0.03090 0.06809 0.09796 -0.08071 Item Value Threshold Converged? Maximum Force 0.038420 0.000450 NO RMS Force 0.006774 0.000300 NO Maximum Displacement 0.146248 0.001800 NO RMS Displacement 0.044775 0.001200 NO Predicted change in Energy=-3.830279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.545319 -0.278969 0.174993 2 6 0 -0.133833 1.875998 -0.400616 3 6 0 -1.234228 1.113275 -0.400617 4 1 0 -0.013712 2.927523 -0.626254 5 1 0 -2.261026 1.369828 -0.626255 6 6 0 1.029033 1.005496 -0.057807 7 8 0 2.182498 1.296157 0.095276 8 6 0 -0.827205 -0.281130 -0.057806 9 8 0 -1.504190 -1.259219 0.095276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.331621 0.000000 3 C 2.331621 1.338886 0.000000 4 H 3.352029 1.082148 2.198197 0.000000 5 H 3.352029 2.198197 1.082148 2.734380 0.000000 6 C 1.392129 1.492498 2.291612 2.259344 3.358624 7 O 2.273264 2.438753 3.457365 2.829363 4.502326 8 C 1.392129 2.291612 1.492498 3.358624 2.259344 9 O 2.273264 3.457365 2.438753 4.502326 2.829363 6 7 8 9 6 C 0.000000 7 O 1.199333 0.000000 8 C 2.258545 3.401409 0.000000 9 O 3.401409 4.485712 1.199333 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.972217 0.002820 2 6 0 -0.669443 1.261216 -0.006071 3 6 0 0.669443 1.261216 -0.006070 4 1 0 -1.367190 2.088320 0.003559 5 1 0 1.367190 2.088320 0.003561 6 6 0 -1.129273 -0.158374 0.023465 7 8 0 -2.242856 -0.602063 -0.014900 8 6 0 1.129273 -0.158374 0.023464 9 8 0 2.242856 -0.602063 -0.014900 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8175069 2.4524317 1.8038974 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 274.3113071548 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: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 0.000000 0.000000 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.288914762 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000200158 -0.000288795 -0.006000673 2 6 -0.001529183 -0.004056987 -0.004169717 3 6 0.004335560 0.000008137 -0.004169485 4 1 -0.000517379 0.000283000 0.001077823 5 1 -0.000083401 0.000583791 0.001077862 6 6 0.001837733 0.003557177 0.009922922 7 8 -0.001426164 -0.000702680 -0.003830662 8 6 -0.003975813 -0.000472520 0.009922436 9 8 0.001158488 0.001088878 -0.003830506 ------------------------------------------------------------------- Cartesian Forces: Max 0.009922922 RMS 0.003726277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003155676 RMS 0.001547580 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 4 5 DE= -3.00D-03 DEPred=-3.83D-03 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 4.39D-01 DXNew= 2.4000D+00 1.3155D+00 Trust test= 7.84D-01 RLast= 4.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00492 0.00666 0.00740 0.01590 Eigenvalues --- 0.02310 0.15374 0.15984 0.22718 0.24894 Eigenvalues --- 0.24908 0.26083 0.28892 0.29711 0.31419 Eigenvalues --- 0.31812 0.37099 0.39958 0.43452 0.92213 Eigenvalues --- 0.92964 RFO step: Lambda=-4.01771180D-03 EMin= 4.57188259D-03 Quartic linear search produced a step of -0.10224. Iteration 1 RMS(Cart)= 0.04766846 RMS(Int)= 0.00966720 Iteration 2 RMS(Cart)= 0.00538509 RMS(Int)= 0.00452184 Iteration 3 RMS(Cart)= 0.00005645 RMS(Int)= 0.00452140 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00452140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63074 0.00064 0.00036 -0.00283 -0.00214 2.62860 R2 2.63074 0.00064 0.00036 -0.00283 -0.00214 2.62860 R3 2.53013 -0.00316 0.00706 -0.08283 -0.07617 2.45396 R4 2.04496 -0.00001 0.00055 -0.00527 -0.00471 2.04025 R5 2.82041 -0.00087 0.00108 -0.01196 -0.01100 2.80941 R6 2.04496 -0.00001 0.00055 -0.00527 -0.00471 2.04025 R7 2.82041 -0.00087 0.00108 -0.01196 -0.01100 2.80941 R8 2.26641 -0.00203 -0.00030 -0.00012 -0.00042 2.26599 R9 2.26641 -0.00203 -0.00030 -0.00012 -0.00042 2.26599 A1 1.89235 0.00066 0.00220 -0.01705 -0.01039 1.88195 A2 2.27153 -0.00091 -0.00226 0.00917 0.00599 2.27752 A3 1.88399 0.00107 -0.00070 0.01107 0.01189 1.89588 A4 2.12722 -0.00015 0.00170 -0.01841 -0.01760 2.10962 A5 2.27153 -0.00091 -0.00226 0.00917 0.00599 2.27752 A6 1.88398 0.00107 -0.00070 0.01107 0.01189 1.89588 A7 2.12722 -0.00015 0.00170 -0.01841 -0.01760 2.10962 A8 1.88161 -0.00132 -0.00051 0.00071 -0.00829 1.87332 A9 2.13701 0.00128 -0.00012 0.01567 0.00314 2.14015 A10 2.26180 0.00034 0.00089 0.00202 -0.00878 2.25302 A11 1.88161 -0.00132 -0.00051 0.00071 -0.00829 1.87332 A12 2.13701 0.00128 -0.00012 0.01567 0.00314 2.14015 A13 2.26180 0.00034 0.00089 0.00202 -0.00878 2.25302 D1 0.04613 -0.00295 -0.01261 -0.12070 -0.13254 -0.08641 D2 3.11481 0.00092 -0.00279 0.12072 0.11955 -3.04882 D3 -0.04613 0.00295 0.01261 0.12070 0.13253 0.08641 D4 -3.11482 -0.00092 0.00279 -0.12072 -0.11955 3.04882 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.10915 0.00050 -0.01408 0.06538 0.05251 -3.12153 D7 -3.10915 -0.00050 0.01408 -0.06539 -0.05252 3.12152 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 -0.02835 0.00182 0.00767 0.07371 0.08202 0.05367 D10 -3.09008 -0.00247 -0.00311 -0.19149 -0.19247 3.00064 D11 -3.14074 0.00139 0.02079 0.01430 0.03503 -3.10570 D12 0.08072 -0.00289 0.01001 -0.25091 -0.23945 -0.15874 D13 0.02835 -0.00182 -0.00767 -0.07370 -0.08201 -0.05366 D14 3.09008 0.00247 0.00311 0.19149 0.19246 -3.00064 D15 3.14074 -0.00139 -0.02079 -0.01429 -0.03503 3.10571 D16 -0.08071 0.00289 -0.01001 0.25090 0.23945 0.15873 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.145919 0.001800 NO RMS Displacement 0.050219 0.001200 NO Predicted change in Energy=-2.628355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.543316 -0.276079 0.192213 2 6 0 -0.145160 1.856963 -0.402283 3 6 0 -1.212429 1.117201 -0.402282 4 1 0 -0.018201 2.904451 -0.630979 5 1 0 -2.237847 1.365935 -0.630975 6 6 0 1.011239 1.022105 0.017191 7 8 0 2.179142 1.293894 0.018060 8 6 0 -0.836512 -0.258640 0.017187 9 8 0 -1.500893 -1.256871 0.018059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.318899 0.000000 3 C 2.318899 1.298580 0.000000 4 H 3.332974 1.079653 2.161653 0.000000 5 H 3.332974 2.161653 1.079653 2.700714 0.000000 6 C 1.390994 1.486676 2.264884 2.241227 3.330900 7 O 2.273999 2.428191 3.422084 2.800617 4.465000 8 C 1.390994 2.264884 1.486676 3.330900 2.241227 9 O 2.273999 3.422084 2.428191 4.465000 2.800617 6 7 8 9 6 C 0.000000 7 O 1.199111 0.000000 8 C 2.248220 3.391833 0.000000 9 O 3.391834 4.477617 1.199111 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.977650 -0.025864 2 6 0 -0.649290 1.248290 0.004225 3 6 0 0.649290 1.248290 0.004222 4 1 0 -1.350357 2.069094 0.025119 5 1 0 1.350357 2.069094 0.025114 6 6 0 -1.124110 -0.159063 -0.059880 7 8 0 -2.238809 -0.586732 0.051534 8 6 0 1.124110 -0.159063 -0.059877 9 8 0 2.238809 -0.586732 0.051534 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9280451 2.4695401 1.8229897 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 275.6974500987 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= 1.08D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.284720662 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001003993 0.001448346 0.013547844 2 6 0.034442464 0.029614027 0.007645244 3 6 -0.039817887 -0.021858855 0.007644634 4 1 -0.000280123 0.001911854 -0.001895467 5 1 -0.001691908 0.000933249 -0.001895648 6 6 0.009227071 -0.004804075 -0.021042420 7 8 -0.001267159 0.001402482 0.008518501 8 6 0.001259876 -0.010325775 -0.021040585 9 8 -0.000868341 0.001678746 0.008517898 ------------------------------------------------------------------- Cartesian Forces: Max 0.039817887 RMS 0.014528289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044670749 RMS 0.008239982 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 4 6 5 DE= 4.19D-03 DEPred=-2.63D-03 R=-1.60D+00 Trust test=-1.60D+00 RLast= 5.30D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74787. Iteration 1 RMS(Cart)= 0.03781483 RMS(Int)= 0.00289092 Iteration 2 RMS(Cart)= 0.00250643 RMS(Int)= 0.00085964 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00085963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62860 0.00517 0.00160 0.00000 0.00155 2.63015 R2 2.62860 0.00517 0.00160 0.00000 0.00155 2.63015 R3 2.45396 0.04467 0.05696 0.00000 0.05703 2.51099 R4 2.04025 0.00222 0.00353 0.00000 0.00353 2.04378 R5 2.80941 0.00378 0.00823 0.00000 0.00825 2.81766 R6 2.04025 0.00222 0.00353 0.00000 0.00353 2.04378 R7 2.80941 0.00378 0.00823 0.00000 0.00825 2.81766 R8 2.26599 -0.00091 0.00031 0.00000 0.00031 2.26631 R9 2.26599 -0.00091 0.00031 0.00000 0.00031 2.26631 A1 1.88195 0.00873 0.00777 0.00000 0.00700 1.88896 A2 2.27752 0.00156 -0.00448 0.00000 -0.00424 2.27328 A3 1.89588 -0.00474 -0.00889 0.00000 -0.00916 1.88672 A4 2.10962 0.00318 0.01316 0.00000 0.01340 2.12303 A5 2.27752 0.00156 -0.00448 0.00000 -0.00424 2.27328 A6 1.89588 -0.00474 -0.00889 0.00000 -0.00916 1.88672 A7 2.10962 0.00318 0.01316 0.00000 0.01340 2.12303 A8 1.87332 0.00073 0.00620 0.00000 0.00782 1.88114 A9 2.14015 -0.00078 -0.00235 0.00000 -0.00004 2.14010 A10 2.25302 0.00189 0.00656 0.00000 0.00887 2.26189 A11 1.87332 0.00073 0.00620 0.00000 0.00782 1.88114 A12 2.14015 -0.00078 -0.00235 0.00000 -0.00005 2.14010 A13 2.25302 0.00189 0.00656 0.00000 0.00887 2.26189 D1 -0.08641 0.00664 0.09912 0.00000 0.09912 0.01271 D2 -3.04882 -0.00334 -0.08941 0.00000 -0.08979 -3.13861 D3 0.08641 -0.00664 -0.09912 0.00000 -0.09912 -0.01271 D4 3.04882 0.00334 0.08940 0.00000 0.08978 3.13861 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12153 -0.00031 -0.03927 0.00000 -0.03949 3.12216 D7 3.12152 0.00031 0.03928 0.00000 0.03950 -3.12217 D8 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D9 0.05367 -0.00453 -0.06134 0.00000 -0.06151 -0.00784 D10 3.00064 0.00594 0.14394 0.00000 0.14375 -3.13880 D11 -3.10570 -0.00427 -0.02620 0.00000 -0.02631 -3.13201 D12 -0.15874 0.00620 0.17908 0.00000 0.17895 0.02021 D13 -0.05366 0.00453 0.06133 0.00000 0.06150 0.00784 D14 -3.00064 -0.00594 -0.14394 0.00000 -0.14375 3.13880 D15 3.10571 0.00426 0.02620 0.00000 0.02631 3.13201 D16 0.15873 -0.00620 -0.17907 0.00000 -0.17894 -0.02021 Item Value Threshold Converged? Maximum Force 0.044671 0.000450 NO RMS Force 0.008240 0.000300 NO Maximum Displacement 0.109254 0.001800 NO RMS Displacement 0.037670 0.001200 NO Predicted change in Energy=-6.411396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.545353 -0.279017 0.179593 2 6 0 -0.136942 1.871594 -0.401116 3 6 0 -1.229013 1.114640 -0.401116 4 1 0 -0.014833 2.922074 -0.627533 5 1 0 -2.255530 1.368966 -0.627532 6 6 0 1.024352 1.009376 -0.038927 7 8 0 2.183101 1.296407 0.075873 8 6 0 -0.829196 -0.275385 -0.038927 9 8 0 -1.504635 -1.259696 0.075873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.329780 0.000000 3 C 2.329780 1.328758 0.000000 4 H 3.348469 1.081519 2.189136 0.000000 5 H 3.348469 2.189136 1.081519 2.726329 0.000000 6 C 1.391815 1.491041 2.284713 2.254945 3.351625 7 O 2.274849 2.437408 3.450084 2.822851 4.494607 8 C 1.391815 2.284713 1.491041 3.351625 2.254945 9 O 2.274849 3.450084 2.437408 4.494607 2.822851 6 7 8 9 6 C 0.000000 7 O 1.199277 0.000000 8 C 2.255272 3.399654 0.000000 9 O 3.399654 4.486988 1.199277 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.974490 -0.004474 2 6 0 -0.664379 1.258552 -0.003409 3 6 0 0.664379 1.258552 -0.003409 4 1 0 -1.363164 2.083916 0.009181 5 1 0 1.363164 2.083916 0.009181 6 6 0 -1.127636 -0.158685 0.002509 7 8 0 -2.243494 -0.598145 0.001764 8 6 0 1.127636 -0.158685 0.002509 9 8 0 2.243494 -0.598145 0.001764 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8447474 2.4548342 1.8068382 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 274.6000769838 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= 1.14D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Lowest energy guess from the checkpoint file: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289430080 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000402731 0.000581030 -0.001247293 2 6 0.006835511 0.003505429 -0.001127476 3 6 -0.005681405 -0.005170521 -0.001127490 4 1 -0.000459831 0.000688065 0.000364027 5 1 -0.000482895 0.000672056 0.000364010 6 6 0.004189146 0.001732881 0.002131022 7 8 -0.002023428 -0.000436116 -0.000743942 8 6 -0.003092871 -0.003314468 0.002131116 9 8 0.001118504 0.001741644 -0.000743974 ------------------------------------------------------------------- Cartesian Forces: Max 0.006835511 RMS 0.002611369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007874675 RMS 0.001544613 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 4 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00489 0.00719 0.00985 0.02030 Eigenvalues --- 0.05405 0.15474 0.15994 0.22715 0.24966 Eigenvalues --- 0.24998 0.25899 0.28892 0.29716 0.31417 Eigenvalues --- 0.31812 0.37783 0.39956 0.55388 0.92213 Eigenvalues --- 0.92731 RFO step: Lambda=-2.30677331D-04 EMin= 4.56631212D-03 Quartic linear search produced a step of -0.00186. Iteration 1 RMS(Cart)= 0.00450207 RMS(Int)= 0.00003943 Iteration 2 RMS(Cart)= 0.00002698 RMS(Int)= 0.00002797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63015 0.00154 0.00000 0.00332 0.00331 2.63346 R2 2.63015 0.00154 0.00000 0.00332 0.00331 2.63346 R3 2.51099 0.00787 0.00004 0.01430 0.01435 2.52534 R4 2.04378 0.00054 0.00000 0.00154 0.00154 2.04532 R5 2.81766 0.00009 0.00001 -0.00048 -0.00047 2.81718 R6 2.04378 0.00054 0.00000 0.00154 0.00154 2.04532 R7 2.81766 0.00009 0.00001 -0.00048 -0.00047 2.81718 R8 2.26631 -0.00213 0.00000 -0.00196 -0.00196 2.26435 R9 2.26631 -0.00213 0.00000 -0.00196 -0.00196 2.26435 A1 1.88896 0.00270 0.00001 0.00735 0.00734 1.89630 A2 2.27328 -0.00033 0.00000 -0.00364 -0.00369 2.26958 A3 1.88672 -0.00024 -0.00001 0.00051 0.00049 1.88721 A4 2.12303 0.00058 0.00001 0.00341 0.00336 2.12639 A5 2.27328 -0.00033 0.00000 -0.00364 -0.00369 2.26958 A6 1.88672 -0.00024 -0.00001 0.00051 0.00049 1.88721 A7 2.12303 0.00058 0.00001 0.00341 0.00336 2.12639 A8 1.88114 -0.00111 0.00000 -0.00410 -0.00411 1.87703 A9 2.14010 0.00077 -0.00001 0.00337 0.00334 2.14344 A10 2.26189 0.00034 0.00000 0.00084 0.00082 2.26271 A11 1.88114 -0.00111 0.00000 -0.00410 -0.00411 1.87703 A12 2.14010 0.00077 -0.00001 0.00337 0.00334 2.14344 A13 2.26189 0.00034 0.00000 0.00084 0.00082 2.26271 D1 0.01271 -0.00056 0.00006 -0.01185 -0.01181 0.00090 D2 -3.13861 0.00002 -0.00006 -0.00057 -0.00065 -3.13926 D3 -0.01271 0.00056 -0.00006 0.01185 0.01181 -0.00090 D4 3.13861 -0.00002 0.00006 0.00056 0.00064 3.13925 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.12216 0.00038 -0.00002 0.01658 0.01649 3.13866 D7 -3.12217 -0.00038 0.00002 -0.01657 -0.01649 -3.13865 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00784 0.00036 -0.00004 0.00734 0.00728 -0.00056 D10 -3.13880 -0.00027 0.00009 -0.00500 -0.00491 3.13947 D11 -3.13201 0.00003 -0.00002 -0.00743 -0.00749 -3.13950 D12 0.02021 -0.00060 0.00011 -0.01977 -0.01968 0.00053 D13 0.00784 -0.00036 0.00004 -0.00735 -0.00729 0.00055 D14 3.13880 0.00027 -0.00009 0.00501 0.00492 -3.13947 D15 3.13201 -0.00003 0.00002 0.00742 0.00748 3.13950 D16 -0.02021 0.00060 -0.00011 0.01978 0.01969 -0.00052 Item Value Threshold Converged? Maximum Force 0.007875 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.009480 0.001800 NO RMS Displacement 0.004496 0.001200 NO Predicted change in Energy=-1.156167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.544458 -0.277726 0.176880 2 6 0 -0.132269 1.871517 -0.406131 3 6 0 -1.230581 1.110237 -0.406133 4 1 0 -0.015348 2.925043 -0.624910 5 1 0 -2.258129 1.370489 -0.624913 6 6 0 1.028060 1.011769 -0.036095 7 8 0 2.186184 1.297756 0.076791 8 6 0 -0.832739 -0.278017 -0.036092 9 8 0 -1.506980 -1.262109 0.076792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327468 0.000000 3 C 2.327468 1.336352 0.000000 4 H 3.348728 1.082337 2.195034 0.000000 5 H 3.348728 2.195034 1.082337 2.728866 0.000000 6 C 1.393567 1.490790 2.290869 2.257436 3.357741 7 O 2.277592 2.436727 3.455815 2.826161 4.499955 8 C 1.393567 2.290869 1.490790 3.357741 2.257436 9 O 2.277592 3.455815 2.436727 4.499955 2.826161 6 7 8 9 6 C 0.000000 7 O 1.198241 0.000000 8 C 2.264094 3.407300 0.000000 9 O 3.407300 4.493592 1.198241 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.971900 -0.001409 2 6 0 -0.668176 1.257595 -0.000519 3 6 0 0.668176 1.257595 -0.000517 4 1 0 -1.364433 2.086252 0.001972 5 1 0 1.364433 2.086252 0.001976 6 6 0 -1.132047 -0.159190 -0.000617 7 8 0 -2.246796 -0.598636 0.001310 8 6 0 1.132047 -0.159190 -0.000619 9 8 0 2.246796 -0.598636 0.001310 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8537966 2.4448467 1.8020365 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 274.3336059912 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: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289538272 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000347645 -0.000501552 0.000212996 2 6 -0.000546378 -0.000242972 -0.000115542 3 6 0.000419195 0.000426460 -0.000115052 4 1 -0.000379643 -0.000030966 0.000023663 5 1 0.000162209 0.000344661 0.000023803 6 6 0.000390413 0.000281653 -0.000083876 7 8 -0.000711713 -0.000500988 0.000069365 8 6 -0.000400566 -0.000267000 -0.000085119 9 8 0.000718838 0.000490703 0.000069761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718838 RMS 0.000357633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000957921 RMS 0.000323949 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -1.08D-04 DEPred=-1.16D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 1.2000D+00 1.4286D-01 Trust test= 9.36D-01 RLast= 4.76D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00489 0.00718 0.00994 0.01937 Eigenvalues --- 0.05394 0.14852 0.16000 0.22718 0.24719 Eigenvalues --- 0.25000 0.27620 0.28899 0.30057 0.31489 Eigenvalues --- 0.31812 0.37713 0.39971 0.60794 0.90342 Eigenvalues --- 0.92213 RFO step: Lambda=-9.03465815D-06 EMin= 4.56229662D-03 Quartic linear search produced a step of -0.05457. Iteration 1 RMS(Cart)= 0.00173349 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63346 -0.00009 -0.00018 0.00033 0.00015 2.63361 R2 2.63346 -0.00009 -0.00018 0.00033 0.00015 2.63361 R3 2.52534 -0.00096 -0.00078 -0.00038 -0.00117 2.52417 R4 2.04532 -0.00008 -0.00008 0.00002 -0.00006 2.04526 R5 2.81718 0.00029 0.00003 0.00095 0.00097 2.81816 R6 2.04532 -0.00008 -0.00008 0.00002 -0.00006 2.04526 R7 2.81718 0.00029 0.00003 0.00095 0.00097 2.81816 R8 2.26435 -0.00080 0.00011 -0.00087 -0.00076 2.26358 R9 2.26435 -0.00080 0.00011 -0.00087 -0.00076 2.26358 A1 1.89630 -0.00046 -0.00040 -0.00061 -0.00101 1.89529 A2 2.26958 -0.00037 0.00020 -0.00216 -0.00196 2.26763 A3 1.88721 -0.00002 -0.00003 -0.00011 -0.00014 1.88707 A4 2.12639 0.00038 -0.00018 0.00228 0.00210 2.12849 A5 2.26958 -0.00037 0.00020 -0.00216 -0.00196 2.26763 A6 1.88721 -0.00002 -0.00003 -0.00011 -0.00014 1.88707 A7 2.12639 0.00038 -0.00018 0.00228 0.00210 2.12849 A8 1.87703 0.00025 0.00022 0.00042 0.00065 1.87768 A9 2.14344 -0.00051 -0.00018 -0.00144 -0.00162 2.14182 A10 2.26271 0.00026 -0.00004 0.00102 0.00097 2.26369 A11 1.87703 0.00025 0.00022 0.00042 0.00065 1.87768 A12 2.14344 -0.00051 -0.00018 -0.00144 -0.00162 2.14182 A13 2.26271 0.00026 -0.00004 0.00102 0.00097 2.26369 D1 0.00090 0.00001 0.00064 -0.00252 -0.00188 -0.00098 D2 -3.13926 -0.00005 0.00004 -0.00262 -0.00258 3.14135 D3 -0.00090 -0.00001 -0.00064 0.00250 0.00186 0.00096 D4 3.13925 0.00005 -0.00004 0.00266 0.00262 -3.14131 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13866 0.00006 -0.00090 0.00341 0.00251 3.14117 D7 -3.13865 -0.00006 0.00090 -0.00345 -0.00255 -3.14121 D8 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D9 -0.00056 -0.00001 -0.00040 0.00157 0.00118 0.00062 D10 3.13947 0.00006 0.00027 0.00167 0.00194 3.14141 D11 -3.13950 -0.00006 0.00041 -0.00153 -0.00112 -3.14062 D12 0.00053 0.00001 0.00107 -0.00143 -0.00035 0.00017 D13 0.00055 0.00001 0.00040 -0.00151 -0.00112 -0.00057 D14 -3.13947 -0.00006 -0.00027 -0.00168 -0.00195 -3.14142 D15 3.13950 0.00006 -0.00041 0.00156 0.00115 3.14065 D16 -0.00052 -0.00001 -0.00107 0.00139 0.00032 -0.00020 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.004947 0.001800 NO RMS Displacement 0.001734 0.001200 NO Predicted change in Energy=-4.892686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.545161 -0.278741 0.175578 2 6 0 -0.132543 1.871370 -0.407234 3 6 0 -1.230349 1.110445 -0.407221 4 1 0 -0.017966 2.925391 -0.624701 5 1 0 -2.257541 1.373069 -0.624672 6 6 0 1.027963 1.011301 -0.036425 7 8 0 2.185682 1.296353 0.078661 8 6 0 -0.832262 -0.278096 -0.036447 9 8 0 -1.505489 -1.262134 0.078651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328504 0.000000 3 C 2.328504 1.335734 0.000000 4 H 3.350227 1.082303 2.193444 0.000000 5 H 3.350227 2.193444 1.082303 2.724959 0.000000 6 C 1.393646 1.491306 2.290697 2.259154 3.357298 7 O 2.276318 2.437398 3.455418 2.829230 4.499199 8 C 1.393646 2.290697 1.491306 3.357298 2.259154 9 O 2.276318 3.455418 2.437398 4.499199 2.829230 6 7 8 9 6 C 0.000000 7 O 1.197837 0.000000 8 C 2.263400 3.405896 0.000000 9 O 3.405896 4.491169 1.197837 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.972279 0.000449 2 6 0 -0.667867 1.258390 0.000008 3 6 0 0.667867 1.258390 -0.000008 4 1 0 -1.362479 2.088386 0.000480 5 1 0 1.362479 2.088386 0.000443 6 6 0 -1.131700 -0.158950 -0.000225 7 8 0 -2.245585 -0.599489 -0.000120 8 6 0 1.131700 -0.158950 -0.000207 9 8 0 2.245585 -0.599489 -0.000120 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8437570 2.4473766 1.8027134 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 274.3571128182 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: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289543904 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000067337 0.000097151 0.000059040 2 6 0.000024890 -0.000122313 0.000044499 3 6 0.000106462 -0.000067193 0.000040193 4 1 -0.000151782 -0.000038215 0.000000391 5 1 0.000089212 0.000128488 -0.000000634 6 6 0.000121102 0.000094185 -0.000105964 7 8 -0.000074598 -0.000061542 0.000030787 8 6 -0.000132243 -0.000078117 -0.000095957 9 8 0.000084294 0.000047556 0.000027643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151782 RMS 0.000083764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178328 RMS 0.000073568 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 DE= -5.63D-06 DEPred=-4.89D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.74D-03 DXNew= 1.2000D+00 2.6215D-02 Trust test= 1.15D+00 RLast= 8.74D-03 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00456 0.00489 0.00718 0.01012 0.01958 Eigenvalues --- 0.05552 0.11382 0.16000 0.22717 0.23688 Eigenvalues --- 0.25000 0.28584 0.28899 0.31367 0.31812 Eigenvalues --- 0.33144 0.37683 0.39970 0.58603 0.90192 Eigenvalues --- 0.92213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.03300422D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17987 -0.17987 Iteration 1 RMS(Cart)= 0.00076194 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 0.00000 0.00003 0.00010 0.00012 2.63373 R2 2.63361 0.00000 0.00003 0.00010 0.00012 2.63373 R3 2.52417 -0.00017 -0.00021 -0.00010 -0.00031 2.52386 R4 2.04526 -0.00005 -0.00001 -0.00014 -0.00015 2.04510 R5 2.81816 -0.00006 0.00018 -0.00028 -0.00010 2.81806 R6 2.04526 -0.00005 -0.00001 -0.00014 -0.00015 2.04510 R7 2.81816 -0.00006 0.00018 -0.00028 -0.00010 2.81806 R8 2.26358 -0.00008 -0.00014 -0.00006 -0.00019 2.26339 R9 2.26358 -0.00008 -0.00014 -0.00006 -0.00019 2.26339 A1 1.89529 0.00007 -0.00018 0.00061 0.00042 1.89571 A2 2.26763 -0.00018 -0.00035 -0.00112 -0.00148 2.26615 A3 1.88707 0.00006 -0.00003 0.00025 0.00023 1.88730 A4 2.12849 0.00012 0.00038 0.00087 0.00125 2.12974 A5 2.26763 -0.00018 -0.00035 -0.00112 -0.00148 2.26615 A6 1.88707 0.00006 -0.00003 0.00025 0.00023 1.88730 A7 2.12849 0.00012 0.00038 0.00087 0.00125 2.12974 A8 1.87768 -0.00009 0.00012 -0.00056 -0.00044 1.87724 A9 2.14182 -0.00001 -0.00029 0.00013 -0.00017 2.14166 A10 2.26369 0.00010 0.00018 0.00043 0.00061 2.26429 A11 1.87768 -0.00009 0.00012 -0.00056 -0.00044 1.87724 A12 2.14182 -0.00001 -0.00029 0.00013 -0.00017 2.14166 A13 2.26369 0.00010 0.00018 0.00043 0.00061 2.26429 D1 -0.00098 0.00004 -0.00034 0.00143 0.00109 0.00011 D2 3.14135 -0.00001 -0.00046 0.00058 0.00012 3.14146 D3 0.00096 -0.00004 0.00033 -0.00120 -0.00087 0.00009 D4 -3.14131 0.00000 0.00047 -0.00099 -0.00052 3.14135 D5 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D6 3.14117 0.00001 0.00045 0.00026 0.00072 -3.14130 D7 -3.14121 -0.00001 -0.00046 0.00015 -0.00031 -3.14152 D8 -0.00003 0.00000 -0.00001 0.00038 0.00038 0.00034 D9 0.00062 -0.00002 0.00021 -0.00113 -0.00092 -0.00030 D10 3.14141 0.00002 0.00035 -0.00020 0.00015 3.14156 D11 -3.14062 -0.00003 -0.00020 -0.00102 -0.00122 3.14134 D12 0.00017 0.00002 -0.00006 -0.00009 -0.00016 0.00001 D13 -0.00057 0.00002 -0.00020 0.00049 0.00029 -0.00028 D14 -3.14142 -0.00002 -0.00035 0.00026 -0.00009 -3.14151 D15 3.14065 0.00003 0.00021 0.00070 0.00091 3.14156 D16 -0.00020 -0.00001 0.00006 0.00047 0.00053 0.00032 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002972 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-6.877202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.545008 -0.278520 0.176116 2 6 0 -0.132460 1.871106 -0.407297 3 6 0 -1.230108 1.110241 -0.407435 4 1 0 -0.019539 2.925275 -0.624514 5 1 0 -2.256830 1.374428 -0.624816 6 6 0 1.028244 1.011291 -0.036734 7 8 0 2.185931 1.295931 0.078631 8 6 0 -0.832391 -0.278305 -0.036499 9 8 0 -1.505199 -1.262489 0.078736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328138 0.000000 3 C 2.328138 1.335570 0.000000 4 H 3.350227 1.082223 2.192476 0.000000 5 H 3.350227 2.192476 1.082223 2.722241 0.000000 6 C 1.393712 1.491252 2.290713 2.259794 3.356995 7 O 2.276187 2.437599 3.455440 2.830771 4.498791 8 C 1.393712 2.290713 1.491252 3.356995 2.259794 9 O 2.276187 3.455440 2.437599 4.498791 2.830771 6 7 8 9 6 C 0.000000 7 O 1.197735 0.000000 8 C 2.263851 3.406133 0.000000 9 O 3.406133 4.491098 1.197735 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.971983 -0.000040 2 6 0 -0.667785 1.258328 -0.000075 3 6 0 0.667785 1.258328 0.000101 4 1 0 -1.361121 2.089287 -0.000252 5 1 0 1.361121 2.089287 0.000128 6 6 0 -1.131925 -0.158854 0.000079 7 8 0 -2.245549 -0.599775 0.000028 8 6 0 1.131925 -0.158854 -0.000107 9 8 0 2.245549 -0.599775 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8433166 2.4474119 1.8027020 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 274.3621349305 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: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289544646 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000013628 0.000019666 -0.000005595 2 6 0.000088005 -0.000010748 -0.000000876 3 6 -0.000027801 -0.000076108 0.000044333 4 1 -0.000026307 0.000006952 -0.000014962 5 1 0.000001154 0.000029338 -0.000004795 6 6 -0.000097276 0.000000633 0.000032931 7 8 0.000065229 0.000011668 -0.000006690 8 6 0.000049414 0.000068418 -0.000069841 9 8 -0.000038790 -0.000049818 0.000025496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097276 RMS 0.000043233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065178 RMS 0.000021792 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 DE= -7.42D-07 DEPred=-6.88D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.97D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00456 0.00495 0.00725 0.01029 0.01962 Eigenvalues --- 0.05547 0.09392 0.16000 0.22717 0.23943 Eigenvalues --- 0.25000 0.28783 0.28899 0.31489 0.31812 Eigenvalues --- 0.33390 0.37860 0.39970 0.59193 0.92213 Eigenvalues --- 0.94980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.25376253D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00986 0.05483 -0.06468 Iteration 1 RMS(Cart)= 0.00090206 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63373 -0.00001 0.00001 0.00001 0.00003 2.63376 R2 2.63373 -0.00001 0.00001 0.00001 0.00003 2.63376 R3 2.52386 0.00003 -0.00008 0.00007 -0.00001 2.52385 R4 2.04510 0.00001 -0.00001 0.00000 -0.00001 2.04510 R5 2.81806 -0.00004 0.00006 -0.00016 -0.00010 2.81796 R6 2.04510 0.00001 -0.00001 0.00000 -0.00001 2.04510 R7 2.81806 -0.00004 0.00006 -0.00016 -0.00010 2.81796 R8 2.26339 0.00007 -0.00005 0.00004 -0.00001 2.26338 R9 2.26339 0.00007 -0.00005 0.00004 -0.00001 2.26338 A1 1.89571 0.00001 -0.00006 0.00018 0.00012 1.89583 A2 2.26615 -0.00003 -0.00014 -0.00049 -0.00063 2.26552 A3 1.88730 0.00000 -0.00001 0.00006 0.00005 1.88735 A4 2.12974 0.00003 0.00015 0.00043 0.00058 2.13031 A5 2.26615 -0.00003 -0.00014 -0.00049 -0.00063 2.26552 A6 1.88730 0.00000 -0.00001 0.00006 0.00005 1.88735 A7 2.12974 0.00003 0.00015 0.00043 0.00058 2.13031 A8 1.87724 -0.00001 0.00004 -0.00015 -0.00012 1.87712 A9 2.14166 0.00000 -0.00011 0.00002 -0.00009 2.14157 A10 2.26429 0.00000 0.00007 0.00013 0.00020 2.26449 A11 1.87724 -0.00001 0.00004 -0.00015 -0.00012 1.87712 A12 2.14166 0.00000 -0.00011 0.00002 -0.00009 2.14157 A13 2.26429 0.00000 0.00007 0.00013 0.00020 2.26449 D1 0.00011 0.00000 -0.00011 -0.00069 -0.00080 -0.00069 D2 3.14146 0.00001 -0.00017 0.00176 0.00159 -3.14013 D3 0.00009 -0.00001 0.00011 -0.00114 -0.00103 -0.00094 D4 3.14135 0.00001 0.00016 0.00158 0.00175 -3.14009 D5 0.00003 0.00000 0.00000 -0.00021 -0.00021 -0.00018 D6 -3.14130 -0.00001 0.00017 -0.00171 -0.00154 3.14035 D7 -3.14152 -0.00001 -0.00017 -0.00161 -0.00178 3.13989 D8 0.00034 -0.00002 0.00000 -0.00311 -0.00311 -0.00277 D9 -0.00030 0.00001 0.00007 0.00247 0.00254 0.00224 D10 3.14156 0.00000 0.00013 -0.00021 -0.00008 3.14148 D11 3.14134 0.00001 -0.00008 0.00120 0.00112 -3.14073 D12 0.00001 -0.00001 -0.00002 -0.00148 -0.00150 -0.00149 D13 -0.00028 0.00002 -0.00007 0.00275 0.00268 0.00240 D14 -3.14151 -0.00001 -0.00013 -0.00023 -0.00036 3.14132 D15 3.14156 0.00001 0.00008 0.00139 0.00147 -3.14016 D16 0.00032 -0.00002 0.00003 -0.00159 -0.00156 -0.00124 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002647 0.001800 NO RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-1.959996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.544990 -0.278495 0.176130 2 6 0 -0.132297 1.870864 -0.407949 3 6 0 -1.230133 1.110283 -0.406830 4 1 0 -0.019951 2.924935 -0.625915 5 1 0 -2.256788 1.375303 -0.623488 6 6 0 1.028156 1.011520 -0.035728 7 8 0 2.185947 1.295893 0.079217 8 6 0 -0.832248 -0.278615 -0.037613 9 8 0 -1.505021 -1.262731 0.078364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328006 0.000000 3 C 2.328006 1.335563 0.000000 4 H 3.350284 1.082218 2.192145 0.000000 5 H 3.350283 2.192145 1.082218 2.721177 0.000000 6 C 1.393726 1.491198 2.290707 2.260090 3.356882 7 O 2.276143 2.437658 3.455473 2.831426 4.498665 8 C 1.393726 2.290707 1.491198 3.356882 2.260090 9 O 2.276143 3.455473 2.437658 4.498666 2.831426 6 7 8 9 6 C 0.000000 7 O 1.197731 0.000000 8 C 2.263969 3.406204 0.000000 9 O 3.406204 4.491081 1.197731 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.971878 -0.000037 2 6 0 -0.667781 1.258297 0.000739 3 6 0 0.667781 1.258297 -0.000688 4 1 0 -1.360588 2.089690 0.001352 5 1 0 1.360587 2.089690 -0.001708 6 6 0 -1.131984 -0.158808 -0.000699 7 8 0 -2.245540 -0.599889 -0.000008 8 6 0 1.131984 -0.158808 0.000801 9 8 0 2.245540 -0.599888 -0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8431145 2.4474245 1.8026952 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 274.3629341376 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: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289543675 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002961 0.000004347 -0.000017310 2 6 0.000015376 0.000064933 0.000189517 3 6 -0.000009640 -0.000073187 -0.000176807 4 1 0.000019163 0.000016034 0.000035768 5 1 -0.000009263 -0.000030345 -0.000045183 6 6 -0.000024991 -0.000127764 -0.000404080 7 8 0.000043854 0.000060619 0.000126925 8 6 0.000000671 0.000162873 0.000423144 9 8 -0.000032209 -0.000077509 -0.000131973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423144 RMS 0.000138020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140546 RMS 0.000059506 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 DE= 9.72D-07 DEPred=-1.96D-07 R=-4.96D+00 Trust test=-4.96D+00 RLast= 6.78D-03 DXMaxT set to 3.57D-01 ITU= -1 0 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00457 0.00571 0.01018 0.01187 0.03483 Eigenvalues --- 0.05620 0.06253 0.16000 0.22717 0.23323 Eigenvalues --- 0.25000 0.28899 0.28906 0.31439 0.31812 Eigenvalues --- 0.32774 0.37766 0.39971 0.57544 0.87564 Eigenvalues --- 0.92213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.08636455D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.13426 0.97647 -0.13173 0.02100 Iteration 1 RMS(Cart)= 0.00077587 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63376 -0.00001 -0.00001 -0.00003 -0.00004 2.63372 R2 2.63376 -0.00001 -0.00001 -0.00003 -0.00004 2.63372 R3 2.52385 0.00006 0.00000 0.00008 0.00008 2.52393 R4 2.04510 0.00001 -0.00001 0.00004 0.00003 2.04513 R5 2.81796 -0.00002 0.00006 -0.00008 -0.00003 2.81793 R6 2.04510 0.00001 -0.00001 0.00004 0.00003 2.04513 R7 2.81796 -0.00002 0.00006 -0.00008 -0.00003 2.81793 R8 2.26338 0.00007 0.00000 0.00007 0.00007 2.26345 R9 2.26338 0.00007 0.00000 0.00007 0.00007 2.26345 A1 1.89583 0.00000 -0.00003 -0.00003 -0.00007 1.89576 A2 2.26552 0.00003 0.00043 -0.00014 0.00029 2.26581 A3 1.88735 -0.00001 -0.00002 -0.00002 -0.00004 1.88731 A4 2.13031 -0.00002 -0.00041 0.00016 -0.00024 2.13007 A5 2.26552 0.00003 0.00043 -0.00014 0.00029 2.26581 A6 1.88735 -0.00001 -0.00002 -0.00002 -0.00004 1.88731 A7 2.13031 -0.00002 -0.00041 0.00016 -0.00024 2.13007 A8 1.87712 0.00001 0.00004 0.00004 0.00008 1.87720 A9 2.14157 0.00001 0.00009 -0.00003 0.00006 2.14163 A10 2.26449 -0.00003 -0.00013 -0.00001 -0.00013 2.26436 A11 1.87712 0.00001 0.00004 0.00004 0.00008 1.87720 A12 2.14157 0.00001 0.00009 -0.00003 0.00006 2.14163 A13 2.26449 -0.00003 -0.00013 -0.00001 -0.00013 2.26436 D1 -0.00069 0.00004 0.00085 -0.00018 0.00067 -0.00002 D2 -3.14013 -0.00010 -0.00131 -0.00019 -0.00150 3.14155 D3 -0.00094 0.00005 0.00075 0.00021 0.00096 0.00002 D4 -3.14009 -0.00011 -0.00162 0.00016 -0.00146 -3.14155 D5 -0.00018 0.00002 0.00018 -0.00001 0.00018 -0.00001 D6 3.14035 0.00007 0.00136 -0.00009 0.00127 -3.14157 D7 3.13989 0.00008 0.00156 0.00012 0.00167 3.14156 D8 -0.00277 0.00014 0.00273 0.00004 0.00277 0.00000 D9 0.00224 -0.00011 -0.00232 0.00009 -0.00224 0.00001 D10 3.14148 0.00004 0.00005 0.00010 0.00014 -3.14156 D11 -3.14073 -0.00005 -0.00108 0.00020 -0.00088 3.14158 D12 -0.00149 0.00010 0.00129 0.00021 0.00150 0.00001 D13 0.00240 -0.00012 -0.00226 -0.00015 -0.00241 -0.00002 D14 3.14132 0.00005 0.00034 -0.00010 0.00024 3.14155 D15 -3.14016 -0.00007 -0.00120 -0.00022 -0.00142 -3.14158 D16 -0.00124 0.00010 0.00141 -0.00017 0.00123 -0.00001 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002342 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-1.020719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.545007 -0.278519 0.176042 2 6 0 -0.132393 1.871041 -0.407319 3 6 0 -1.230092 1.110185 -0.407322 4 1 0 -0.019820 2.925222 -0.624726 5 1 0 -2.256727 1.374740 -0.624727 6 6 0 1.028249 1.011312 -0.036633 7 8 0 2.185982 1.295902 0.078752 8 6 0 -0.832377 -0.278355 -0.036632 9 8 0 -1.505174 -1.262570 0.078754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328044 0.000000 3 C 2.328044 1.335606 0.000000 4 H 3.350256 1.082236 2.192345 0.000000 5 H 3.350256 2.192345 1.082236 2.721718 0.000000 6 C 1.393706 1.491185 2.290696 2.259945 3.356934 7 O 2.276195 2.437603 3.455476 2.831100 4.498751 8 C 1.393706 2.290696 1.491185 3.356934 2.259945 9 O 2.276195 3.455476 2.437603 4.498751 2.831100 6 7 8 9 6 C 0.000000 7 O 1.197769 0.000000 8 C 2.263883 3.406183 0.000000 9 O 3.406183 4.491148 1.197769 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.971923 0.000026 2 6 0 -0.667803 1.258285 0.000004 3 6 0 0.667803 1.258285 0.000008 4 1 0 -1.360859 2.089494 -0.000020 5 1 0 1.360859 2.089494 -0.000017 6 6 0 -1.131942 -0.158827 0.000009 7 8 0 -2.245574 -0.599819 -0.000022 8 6 0 1.131942 -0.158827 0.000009 9 8 0 2.245574 -0.599819 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8434356 2.4473689 1.8026869 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 274.3617462990 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: "H:\Y3C Physical\DAlder\maleic_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -379.289544695 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004104 0.000005916 -0.000002321 2 6 0.000015321 0.000003303 0.000001484 3 6 -0.000008625 -0.000012968 0.000002475 4 1 -0.000000148 -0.000003022 0.000000218 5 1 0.000002913 -0.000000966 0.000000016 6 6 -0.000021537 -0.000006556 -0.000000084 7 8 0.000010123 0.000004439 -0.000000644 8 6 0.000013777 0.000017744 -0.000000596 9 8 -0.000007719 -0.000007890 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021537 RMS 0.000008230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010777 RMS 0.000004042 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 11 12 DE= -1.02D-06 DEPred=-1.02D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-03 DXNew= 6.0000D-01 1.7931D-02 Trust test= 1.00D+00 RLast= 5.98D-03 DXMaxT set to 3.57D-01 ITU= 1 -1 0 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00457 0.00572 0.01022 0.01745 0.05516 Eigenvalues --- 0.05881 0.09223 0.16000 0.22717 0.24054 Eigenvalues --- 0.25000 0.28899 0.29042 0.31406 0.31667 Eigenvalues --- 0.31812 0.37827 0.39970 0.58396 0.88013 Eigenvalues --- 0.92213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09490 -0.01150 -0.09633 0.00750 0.00543 Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 -0.00001 0.00000 -0.00002 -0.00002 2.63370 R2 2.63372 -0.00001 0.00000 -0.00002 -0.00002 2.63370 R3 2.52393 0.00001 0.00002 0.00000 0.00002 2.52395 R4 2.04513 0.00000 0.00000 -0.00002 -0.00001 2.04512 R5 2.81793 -0.00001 -0.00001 -0.00002 -0.00003 2.81790 R6 2.04513 0.00000 0.00000 -0.00002 -0.00001 2.04512 R7 2.81793 -0.00001 -0.00001 -0.00002 -0.00003 2.81790 R8 2.26345 0.00001 0.00001 0.00000 0.00001 2.26347 R9 2.26345 0.00001 0.00001 0.00000 0.00001 2.26347 A1 1.89576 0.00000 0.00000 -0.00001 -0.00001 1.89576 A2 2.26581 0.00000 0.00000 0.00000 0.00001 2.26581 A3 1.88731 0.00000 0.00000 -0.00001 -0.00001 1.88730 A4 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A5 2.26581 0.00000 0.00000 0.00000 0.00001 2.26581 A6 1.88731 0.00000 0.00000 -0.00001 -0.00001 1.88730 A7 2.13007 0.00000 0.00000 0.00000 0.00000 2.13007 A8 1.87720 0.00000 0.00000 0.00001 0.00001 1.87721 A9 2.14163 0.00000 0.00001 0.00000 0.00000 2.14163 A10 2.26436 0.00000 -0.00001 -0.00001 -0.00002 2.26434 A11 1.87720 0.00000 0.00000 0.00001 0.00001 1.87721 A12 2.14163 0.00000 0.00001 0.00000 0.00000 2.14163 A13 2.26436 0.00000 -0.00001 -0.00001 -0.00002 2.26434 D1 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 D2 3.14155 0.00000 0.00000 0.00004 0.00005 -3.14159 D3 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D4 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D5 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D6 -3.14157 0.00000 -0.00003 0.00001 -0.00002 -3.14159 D7 3.14156 0.00000 0.00003 0.00001 0.00004 -3.14158 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.14156 0.00000 -0.00001 -0.00002 -0.00003 -3.14159 D11 3.14158 0.00000 0.00003 -0.00003 0.00000 3.14159 D12 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 D13 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D14 3.14155 0.00000 0.00000 0.00005 0.00006 -3.14157 D15 -3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14159 D16 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.556248D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3937 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3937 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3356 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4912 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0822 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4912 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1978 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1978 -DE/DX = 0.0 ! ! A1 A(6,1,8) 108.6191 -DE/DX = 0.0 ! ! A2 A(3,2,4) 129.8211 -DE/DX = 0.0 ! ! A3 A(3,2,6) 108.1349 -DE/DX = 0.0 ! ! A4 A(4,2,6) 122.044 -DE/DX = 0.0 ! ! A5 A(2,3,5) 129.8211 -DE/DX = 0.0 ! ! A6 A(2,3,8) 108.1349 -DE/DX = 0.0 ! ! A7 A(5,3,8) 122.044 -DE/DX = 0.0 ! ! A8 A(1,6,2) 107.5556 -DE/DX = 0.0 ! ! A9 A(1,6,7) 122.7063 -DE/DX = 0.0 ! ! A10 A(2,6,7) 129.7381 -DE/DX = 0.0 ! ! A11 A(1,8,3) 107.5556 -DE/DX = 0.0 ! ! A12 A(1,8,9) 122.7063 -DE/DX = 0.0 ! ! A13 A(3,8,9) 129.7381 -DE/DX = 0.0 ! ! D1 D(8,1,6,2) -0.001 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) -180.0023 -DE/DX = 0.0 ! ! D3 D(6,1,8,3) 0.0011 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) 180.0023 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) -0.0004 -DE/DX = 0.0 ! ! D6 D(4,2,3,8) -179.9985 -DE/DX = 0.0 ! ! D7 D(6,2,3,5) -180.0016 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 0.0003 -DE/DX = 0.0 ! ! D9 D(3,2,6,1) 0.0004 -DE/DX = 0.0 ! ! D10 D(3,2,6,7) -179.9981 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 179.9993 -DE/DX = 0.0 ! ! D12 D(4,2,6,7) 0.0008 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -0.0009 -DE/DX = 0.0 ! ! D14 D(2,3,8,9) -180.0022 -DE/DX = 0.0 ! ! D15 D(5,3,8,1) 180.0008 -DE/DX = 0.0 ! ! D16 D(5,3,8,9) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.545007 -0.278519 0.176042 2 6 0 -0.132393 1.871041 -0.407319 3 6 0 -1.230092 1.110185 -0.407322 4 1 0 -0.019820 2.925222 -0.624726 5 1 0 -2.256727 1.374740 -0.624727 6 6 0 1.028249 1.011312 -0.036633 7 8 0 2.185982 1.295902 0.078752 8 6 0 -0.832377 -0.278355 -0.036632 9 8 0 -1.505174 -1.262570 0.078754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328044 0.000000 3 C 2.328044 1.335606 0.000000 4 H 3.350256 1.082236 2.192345 0.000000 5 H 3.350256 2.192345 1.082236 2.721718 0.000000 6 C 1.393706 1.491185 2.290696 2.259945 3.356934 7 O 2.276195 2.437603 3.455476 2.831100 4.498751 8 C 1.393706 2.290696 1.491185 3.356934 2.259945 9 O 2.276195 3.455476 2.437603 4.498751 2.831100 6 7 8 9 6 C 0.000000 7 O 1.197769 0.000000 8 C 2.263883 3.406183 0.000000 9 O 3.406183 4.491148 1.197769 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.971923 0.000026 2 6 0 -0.667803 1.258285 0.000004 3 6 0 0.667803 1.258285 0.000008 4 1 0 -1.360859 2.089494 -0.000020 5 1 0 1.360859 2.089494 -0.000017 6 6 0 -1.131942 -0.158827 0.000009 7 8 0 -2.245574 -0.599819 -0.000022 8 6 0 1.131942 -0.158827 0.000009 9 8 0 2.245574 -0.599819 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8434356 2.4473689 1.8026869 ********************************************************************** 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 -19.18057 -19.18057 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25824 -10.25737 -1.15252 -1.08986 -1.05186 Alpha occ. eigenvalues -- -0.85818 -0.70972 -0.64289 -0.60602 -0.52413 Alpha occ. eigenvalues -- -0.50825 -0.48821 -0.47199 -0.45193 -0.42646 Alpha occ. eigenvalues -- -0.42010 -0.34701 -0.33138 -0.32674 -0.29928 Alpha virt. eigenvalues -- -0.11712 0.02378 0.05104 0.08977 0.12216 Alpha virt. eigenvalues -- 0.14149 0.18413 0.21129 0.27819 0.29618 Alpha virt. eigenvalues -- 0.38959 0.39430 0.46757 0.48053 0.49207 Alpha virt. eigenvalues -- 0.55424 0.55905 0.58266 0.59879 0.62344 Alpha virt. eigenvalues -- 0.63886 0.64858 0.74307 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80603 0.84893 0.89713 0.92559 0.95138 Alpha virt. eigenvalues -- 0.96293 0.99206 1.01925 1.02251 1.07481 Alpha virt. eigenvalues -- 1.12097 1.12773 1.29044 1.31574 1.34269 Alpha virt. eigenvalues -- 1.35575 1.41026 1.46619 1.49176 1.50485 Alpha virt. eigenvalues -- 1.59368 1.70041 1.73203 1.73932 1.76526 Alpha virt. eigenvalues -- 1.76960 1.77834 1.78250 1.79954 1.90509 Alpha virt. eigenvalues -- 1.92710 1.97067 2.03897 2.05352 2.10198 Alpha virt. eigenvalues -- 2.22311 2.24735 2.27978 2.30517 2.49425 Alpha virt. eigenvalues -- 2.50506 2.59196 2.61032 2.61890 2.66443 Alpha virt. eigenvalues -- 2.73553 2.79885 2.90845 2.95321 3.00333 Alpha virt. eigenvalues -- 3.12297 3.20110 3.93493 3.97149 4.07769 Alpha virt. eigenvalues -- 4.31382 4.33418 4.42570 4.78289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316887 -0.097189 -0.097189 0.002361 0.002361 0.229000 2 C -0.097189 5.221346 0.464465 0.358002 -0.029648 0.337192 3 C -0.097189 0.464465 5.221346 -0.029648 0.358002 -0.028206 4 H 0.002361 0.358002 -0.029648 0.501441 -0.001871 -0.027269 5 H 0.002361 -0.029648 0.358002 -0.001871 0.501441 0.004140 6 C 0.229000 0.337192 -0.028206 -0.027269 0.004140 4.302627 7 O -0.062874 -0.069349 0.004180 -0.000043 -0.000037 0.608672 8 C 0.229000 -0.028206 0.337192 0.004140 -0.027269 -0.038048 9 O -0.062874 0.004180 -0.069349 -0.000037 -0.000043 -0.000110 7 8 9 1 O -0.062874 0.229000 -0.062874 2 C -0.069349 -0.028206 0.004180 3 C 0.004180 0.337192 -0.069349 4 H -0.000043 0.004140 -0.000037 5 H -0.000037 -0.027269 -0.000043 6 C 0.608672 -0.038048 -0.000110 7 O 7.933979 -0.000110 -0.000026 8 C -0.000110 4.302627 0.608672 9 O -0.000026 0.608672 7.933979 Mulliken charges: 1 1 O -0.459483 2 C -0.160794 3 C -0.160794 4 H 0.192925 5 H 0.192925 6 C 0.612004 7 O -0.414393 8 C 0.612004 9 O -0.414393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459483 2 C 0.032130 3 C 0.032130 6 C 0.612004 7 O -0.414393 8 C 0.612004 9 O -0.414393 Electronic spatial extent (au): = 611.7072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.0715 Z= 0.0000 Tot= 4.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9566 YY= -35.6260 ZZ= -36.7062 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1936 YY= 4.1369 ZZ= 3.0567 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.4514 ZZZ= -0.0001 XYY= 0.0000 XXY= 11.1329 XXZ= 0.0004 XZZ= 0.0000 YZZ= -4.2866 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.7916 YYYY= -199.1553 ZZZZ= -31.0826 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -108.4870 XXZZ= -80.8956 YYZZ= -43.5441 XXYZ= -0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.743617462990D+02 E-N=-1.436267789078D+03 KE= 3.759867375374D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C4H2O3|LKB10|24-Oc t-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|O,0.5450071484,-0.2785188232,0.1760424994|C,-0.1323929695,1.87104 13475,-0.4073187913|C,-1.23009184,1.1101853257,-0.407322409|H,-0.01982 02462,2.9252215746,-0.6247259386|H,-2.2567273185,1.3747397817,-0.62472 74929|C,1.0282488976,1.0113120037,-0.0366328807|O,2.1859815019,1.29590 21122,0.0787524336|C,-0.8323767542,-0.2783547879,-0.0366322538|O,-1.50 51735267,-1.2625704924,0.0787542432||Version=EM64W-G09RevD.01|State=1- A|HF=-379.2895447|RMSD=7.372e-009|RMSF=8.230e-006|Dipole=-0.8807467,1. 2706688,-0.4190325|Quadrupole=-2.6323263,0.3048257,2.3275006,-3.918383 ,0.115482,-0.1665977|PG=C01 [X(C4H2O3)]||@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 15:29:39 2013.