Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12784.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12785. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------- citraconic_acid_5291 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.4172 -0.4547 0. C -0.9435 -0.4246 0. C 1.2616 0.6355 0. O 2.4832 0.5517 0. O 0.9213 1.8104 0. H 1.5059 2.4696 0. C -1.8623 0.5849 0. O -3.062 0.3374 0. O -1.622 1.7834 0. H -2.2607 2.3896 0. C 1.0219 -1.8018 0. H -1.3933 -1.3174 0. H 0.7097 -2.3611 0.8857 H 0.7097 -2.3611 -0.8857 H 2.1131 -1.8419 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.361 estimate D2E/DX2 ! ! R2 R(1,3) 1.379 estimate D2E/DX2 ! ! R3 R(1,11) 1.4766 estimate D2E/DX2 ! ! R4 R(2,7) 1.365 estimate D2E/DX2 ! ! R5 R(2,12) 0.9997 estimate D2E/DX2 ! ! R6 R(3,4) 1.2245 estimate D2E/DX2 ! ! R7 R(3,5) 1.2232 estimate D2E/DX2 ! ! R8 R(5,6) 0.8811 estimate D2E/DX2 ! ! R9 R(7,8) 1.225 estimate D2E/DX2 ! ! R10 R(7,9) 1.2224 estimate D2E/DX2 ! ! R11 R(9,10) 0.8806 estimate D2E/DX2 ! ! R12 R(11,13) 1.093 estimate D2E/DX2 ! ! R13 R(11,14) 1.093 estimate D2E/DX2 ! ! R14 R(11,15) 1.0919 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.4919 estimate D2E/DX2 ! ! A2 A(2,1,11) 115.4421 estimate D2E/DX2 ! ! A3 A(3,1,11) 118.0661 estimate D2E/DX2 ! ! A4 A(1,2,7) 133.5742 estimate D2E/DX2 ! ! A5 A(1,2,12) 115.4721 estimate D2E/DX2 ! ! A6 A(7,2,12) 110.9537 estimate D2E/DX2 ! ! A7 A(1,3,4) 123.8348 estimate D2E/DX2 ! ! A8 A(1,3,5) 126.0877 estimate D2E/DX2 ! ! A9 A(4,3,5) 110.0775 estimate D2E/DX2 ! ! A10 A(3,5,6) 122.2791 estimate D2E/DX2 ! ! A11 A(2,7,8) 120.6503 estimate D2E/DX2 ! ! A12 A(2,7,9) 126.3555 estimate D2E/DX2 ! ! A13 A(8,7,9) 112.9942 estimate D2E/DX2 ! ! A14 A(7,9,10) 122.167 estimate D2E/DX2 ! ! A15 A(1,11,13) 110.4778 estimate D2E/DX2 ! ! A16 A(1,11,14) 110.4778 estimate D2E/DX2 ! ! A17 A(1,11,15) 116.2794 estimate D2E/DX2 ! ! A18 A(13,11,14) 108.2514 estimate D2E/DX2 ! ! A19 A(13,11,15) 105.4644 estimate D2E/DX2 ! ! A20 A(14,11,15) 105.4644 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,12) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,7) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,12) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D7 D(11,1,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(11,1,3,5) 180.0 estimate D2E/DX2 ! ! D9 D(2,1,11,13) -59.8785 estimate D2E/DX2 ! ! D10 D(2,1,11,14) 59.8785 estimate D2E/DX2 ! ! D11 D(2,1,11,15) 180.0 estimate D2E/DX2 ! ! D12 D(3,1,11,13) 120.1215 estimate D2E/DX2 ! ! D13 D(3,1,11,14) -120.1215 estimate D2E/DX2 ! ! D14 D(3,1,11,15) 0.0 estimate D2E/DX2 ! ! D15 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D16 D(1,2,7,9) 0.0 estimate D2E/DX2 ! ! D17 D(12,2,7,8) 0.0 estimate D2E/DX2 ! ! D18 D(12,2,7,9) 180.0 estimate D2E/DX2 ! ! D19 D(1,3,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(4,3,5,6) 0.0 estimate D2E/DX2 ! ! D21 D(2,7,9,10) 180.0 estimate D2E/DX2 ! ! D22 D(8,7,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 66 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361033 0.000000 3 C 1.378966 2.446687 0.000000 4 O 2.298085 3.563065 1.224471 0.000000 5 O 2.320516 2.910791 1.223190 2.005955 0.000000 6 H 3.120384 3.791564 1.850299 2.152546 0.881080 7 C 2.505372 1.365021 3.124310 4.345627 3.041427 8 O 3.568229 2.251374 4.333864 5.549339 4.246929 9 O 3.027776 2.309897 3.103679 4.285995 2.543443 10 H 3.906557 3.107207 3.934903 5.087481 3.234285 11 C 1.476598 2.399891 2.449058 2.770264 3.613601 12 H 2.005533 0.999706 3.295802 4.303578 3.891080 13 H 2.122353 2.695843 3.173117 3.523375 4.269737 14 H 2.122353 2.695843 3.173117 3.523375 4.269737 15 H 2.190982 3.369205 2.619649 2.422044 3.841833 6 7 8 9 10 6 H 0.000000 7 C 3.859646 0.000000 8 O 5.041030 1.224964 0.000000 9 O 3.202285 1.222353 2.040715 0.000000 10 H 3.767449 1.848152 2.203090 0.880577 0.000000 11 C 4.298734 3.743654 4.610251 4.454645 5.323842 12 H 4.769353 1.959262 2.350090 3.109222 3.807129 13 H 4.975345 4.009809 4.721450 4.837165 5.672468 14 H 4.975345 4.009809 4.721450 4.837165 5.672468 15 H 4.354047 4.657592 5.615248 5.205168 6.085698 11 12 13 14 15 11 C 0.000000 12 H 2.463297 0.000000 13 H 1.093046 2.509259 0.000000 14 H 1.093046 2.509259 1.771400 0.000000 15 H 1.091937 3.545411 1.738840 1.738840 0.000000 Framework group CS[SG(C5H4O4),X(H2)] Deg. of freedom 26 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.981815 0.000000 2 6 0 1.103810 0.185565 0.000000 3 6 0 -1.313667 0.562500 0.000000 4 8 0 -2.272449 1.324121 0.000000 5 8 0 -1.699460 -0.598258 0.000000 6 1 0 -2.554760 -0.809832 0.000000 7 6 0 1.288331 -1.166927 0.000000 8 8 0 2.416904 -1.643225 0.000000 9 8 0 0.410889 -2.017952 0.000000 10 1 0 0.593330 -2.879422 0.000000 11 6 0 0.265623 2.434325 0.000000 12 1 0 1.980509 0.665992 0.000000 13 1 0 0.839895 2.718044 0.885700 14 1 0 0.839895 2.718044 -0.885700 15 1 0 -0.610517 3.086018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0309833 1.2351425 0.8823854 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.5702070229 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.19D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (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') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -494.921179689 A.U. after 15 cycles Convg = 0.5793D-08 -V/T = 2.0048 S**2 = 0.0000 ********************************************************************** 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") (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') (A') (A') (A") (A') (A') (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 -- -19.18575 -19.18522 -19.11282 -19.10862 -10.31303 Alpha occ. eigenvalues -- -10.30799 -10.23648 -10.21167 -10.19323 -1.16952 Alpha occ. eigenvalues -- -1.16230 -0.99975 -0.99762 -0.86203 -0.76280 Alpha occ. eigenvalues -- -0.73047 -0.68536 -0.63795 -0.57173 -0.49603 Alpha occ. eigenvalues -- -0.49370 -0.47331 -0.46408 -0.45967 -0.43228 Alpha occ. eigenvalues -- -0.42471 -0.40004 -0.37338 -0.36141 -0.32225 Alpha occ. eigenvalues -- -0.30442 -0.27589 -0.25649 -0.25169 Alpha virt. eigenvalues -- -0.09739 0.05867 0.08679 0.09961 0.11455 Alpha virt. eigenvalues -- 0.11823 0.15344 0.16269 0.19795 0.24494 Alpha virt. eigenvalues -- 0.26947 0.29677 0.32071 0.33655 0.35093 Alpha virt. eigenvalues -- 0.44306 0.47674 0.51050 0.53995 0.54590 Alpha virt. eigenvalues -- 0.58695 0.60438 0.61050 0.62935 0.63797 Alpha virt. eigenvalues -- 0.64130 0.65294 0.69713 0.72397 0.73546 Alpha virt. eigenvalues -- 0.73955 0.77805 0.83833 0.85664 0.87094 Alpha virt. eigenvalues -- 0.89534 0.89839 0.92515 0.93359 0.94929 Alpha virt. eigenvalues -- 0.95917 0.97764 0.99863 1.01953 1.02624 Alpha virt. eigenvalues -- 1.04575 1.05784 1.07133 1.10667 1.13099 Alpha virt. eigenvalues -- 1.21014 1.22613 1.25575 1.33642 1.34801 Alpha virt. eigenvalues -- 1.37954 1.40682 1.46689 1.48234 1.53988 Alpha virt. eigenvalues -- 1.58289 1.63893 1.66339 1.66606 1.71627 Alpha virt. eigenvalues -- 1.73312 1.79948 1.80947 1.82987 1.85087 Alpha virt. eigenvalues -- 1.86195 1.89330 1.90572 1.94269 1.96988 Alpha virt. eigenvalues -- 2.00101 2.01641 2.08337 2.11369 2.13254 Alpha virt. eigenvalues -- 2.15185 2.20776 2.21110 2.29235 2.32983 Alpha virt. eigenvalues -- 2.33805 2.33936 2.42870 2.48455 2.56650 Alpha virt. eigenvalues -- 2.59494 2.62218 2.66563 2.69030 2.76898 Alpha virt. eigenvalues -- 2.83524 2.85402 2.93734 2.95740 3.03001 Alpha virt. eigenvalues -- 3.06999 3.17577 3.29927 3.46309 3.87994 Alpha virt. eigenvalues -- 3.95446 4.09485 4.21491 4.30012 4.37415 Alpha virt. eigenvalues -- 4.38330 4.64450 4.72725 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.170262 2 C -0.188341 3 C 0.466761 4 O -0.504112 5 O -0.476598 6 H 0.415567 7 C 0.514136 8 O -0.511492 9 O -0.480039 10 H 0.412693 11 C -0.541851 12 H 0.166482 13 H 0.176151 14 H 0.176151 15 H 0.204230 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.170262 2 C -0.021859 3 C 0.466761 4 O -0.504112 5 O -0.061031 6 H 0.000000 7 C 0.514136 8 O -0.511492 9 O -0.067346 10 H 0.000000 11 C 0.014681 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1224.9575 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0687 Y= -0.8455 Z= 0.0000 Tot= 1.3627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.154729710 RMS 0.046615026 Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01076 0.01951 0.02367 0.02551 0.02579 Eigenvalues --- 0.02604 0.02835 0.03004 0.04031 0.04042 Eigenvalues --- 0.06845 0.07411 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.34463 0.34463 0.34590 0.34962 0.47740 Eigenvalues --- 0.49292 0.51945 0.52739 0.76605 0.76771 Eigenvalues --- 0.93217 0.93429 0.93984 0.943481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=7.900D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.715D-01. Angle between NR and scaled steps= 20.10 degrees. Angle between quadratic step and forces= 14.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06125357 RMS(Int)= 0.00131041 Iteration 2 RMS(Cart)= 0.00145748 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57198 0.01140 0.00000 0.01037 0.01037 2.58235 R2 2.60587 0.08681 0.00000 0.08155 0.08155 2.68742 R3 2.79037 0.02257 0.00000 0.02450 0.02450 2.81486 R4 2.57952 0.09697 0.00000 0.08888 0.08888 2.66840 R5 1.88917 0.07578 0.00000 0.07224 0.07224 1.96141 R6 2.31391 0.05195 0.00000 0.03450 0.03450 2.34841 R7 2.31149 0.15473 0.00000 0.10238 0.10238 2.41387 R8 1.66500 0.11038 0.00000 0.08252 0.08252 1.74752 R9 2.31485 0.04585 0.00000 0.03049 0.03049 2.34534 R10 2.30991 0.15280 0.00000 0.10086 0.10086 2.41077 R11 1.66405 0.11235 0.00000 0.08389 0.08389 1.74794 R12 2.06556 0.00250 0.00000 0.00273 0.00273 2.06828 R13 2.06556 0.00250 0.00000 0.00273 0.00273 2.06828 R14 2.06346 -0.00098 0.00000 -0.00107 -0.00107 2.06239 A1 2.20770 0.02159 0.00000 0.02628 0.02628 2.23398 A2 2.01484 -0.00085 0.00000 -0.00103 -0.00103 2.01381 A3 2.06064 -0.02074 0.00000 -0.02525 -0.02525 2.03540 A4 2.33131 0.02137 0.00000 0.02700 0.02700 2.35831 A5 2.01537 -0.00969 0.00000 -0.01213 -0.01213 2.00323 A6 1.93651 -0.01168 0.00000 -0.01487 -0.01487 1.92164 A7 2.16133 -0.03952 0.00000 -0.04811 -0.04811 2.11322 A8 2.20065 -0.04529 0.00000 -0.05512 -0.05512 2.14552 A9 1.92121 0.08481 0.00000 0.10323 0.10323 2.02444 A10 2.13417 -0.04056 0.00000 -0.05544 -0.05544 2.07873 A11 2.10575 -0.02996 0.00000 -0.03647 -0.03647 2.06927 A12 2.20532 -0.03096 0.00000 -0.03769 -0.03769 2.16763 A13 1.97212 0.06093 0.00000 0.07416 0.07416 2.04628 A14 2.13222 -0.03954 0.00000 -0.05406 -0.05406 2.07816 A15 1.92820 0.00213 0.00000 0.00290 0.00290 1.93110 A16 1.92820 0.00213 0.00000 0.00290 0.00290 1.93110 A17 2.02946 -0.01383 0.00000 -0.01888 -0.01887 2.01058 A18 1.88934 -0.00255 0.00000 -0.00353 -0.00354 1.88581 A19 1.84070 0.00639 0.00000 0.00875 0.00876 1.84946 A20 1.84070 0.00639 0.00000 0.00875 0.00876 1.84946 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04508 0.00022 0.00000 0.00034 0.00033 -1.04474 D10 1.04508 -0.00022 0.00000 -0.00034 -0.00033 1.04474 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 2.09652 0.00022 0.00000 0.00034 0.00033 2.09685 D13 -2.09652 -0.00022 0.00000 -0.00034 -0.00033 -2.09685 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.154730 0.002500 NO RMS Force 0.046615 0.001667 NO Maximum Displacement 0.169743 0.010000 NO RMS Displacement 0.060710 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366522 0.000000 3 C 1.422120 2.506507 0.000000 4 O 2.321941 3.608775 1.242727 0.000000 5 O 2.372568 2.957773 1.277366 2.137147 0.000000 6 H 3.202754 3.881026 1.906796 2.292682 0.924750 7 C 2.568254 1.412056 3.244984 4.476351 3.123262 8 O 3.614308 2.282526 4.457926 5.675402 4.354188 9 O 3.098701 2.376182 3.211238 4.428511 2.589882 10 H 4.018645 3.201601 4.096221 5.292484 3.339557 11 C 1.489561 2.414807 2.477806 2.744104 3.678118 12 H 2.033106 1.037934 3.379734 4.353663 3.975009 13 H 2.136880 2.713109 3.207247 3.499274 4.335860 14 H 2.136880 2.713109 3.207247 3.499274 4.335860 15 H 2.189551 3.374816 2.606913 2.344108 3.884278 6 7 8 9 10 6 H 0.000000 7 C 3.991184 0.000000 8 O 5.204660 1.241098 0.000000 9 O 3.295882 1.275725 2.148808 0.000000 10 H 3.920439 1.905181 2.312177 0.924969 0.000000 11 C 4.384560 3.810428 4.642599 4.538450 5.444745 12 H 4.893869 2.019567 2.364953 3.209284 3.924244 13 H 5.064470 4.072375 4.743844 4.922472 5.790171 14 H 5.064470 4.072375 4.743844 4.922472 5.790171 15 H 4.408236 4.717461 5.646938 5.273291 6.197044 11 12 13 14 15 11 C 0.000000 12 H 2.473147 0.000000 13 H 1.094489 2.512614 0.000000 14 H 1.094489 2.512614 1.771467 0.000000 15 H 1.091372 3.553962 1.745318 1.745318 0.000000 Framework group CS[SG(C5H4O4),X(H2)] Deg. of freedom 26 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.982217 0.000000 2 6 0 1.102858 0.175318 0.000000 3 6 0 -1.368311 0.594723 0.000000 4 8 0 -2.275558 1.444001 0.000000 5 8 0 -1.744284 -0.626058 0.000000 6 1 0 -2.648877 -0.818083 0.000000 7 6 0 1.322057 -1.219621 0.000000 8 8 0 2.491023 -1.636566 0.000000 9 8 0 0.390973 -2.091720 0.000000 10 1 0 0.615628 -2.988992 0.000000 11 6 0 0.279318 2.445356 0.000000 12 1 0 2.010372 0.679029 0.000000 13 1 0 0.856834 2.727946 0.885734 14 1 0 0.856834 2.727946 -0.885734 15 1 0 -0.603554 3.086939 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9198242 1.1797801 0.8447059 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.8024433383 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.19D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (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') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -494.993043676 A.U. after 13 cycles Convg = 0.5931D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.062687905 RMS 0.021050046 Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.39D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01076 0.01969 0.02367 0.02551 0.02579 Eigenvalues --- 0.02604 0.02886 0.03040 0.04031 0.04042 Eigenvalues --- 0.06958 0.07405 0.15565 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.22043 0.24711 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.29377 Eigenvalues --- 0.34463 0.34465 0.34588 0.34955 0.48109 Eigenvalues --- 0.48736 0.51646 0.53345 0.73421 0.76696 Eigenvalues --- 0.87678 0.93300 0.94158 1.043621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.79937 -0.79937 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.05393460 RMS(Int)= 0.00784464 Iteration 2 RMS(Cart)= 0.01265293 RMS(Int)= 0.00023043 Iteration 3 RMS(Cart)= 0.00024840 RMS(Int)= 0.00001717 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001717 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58235 -0.00150 0.00738 -0.01882 -0.01144 2.57091 R2 2.68742 0.04791 0.05798 0.03908 0.09706 2.78447 R3 2.81486 0.01489 0.01742 0.02490 0.04232 2.85718 R4 2.66840 0.04907 0.06319 0.02798 0.09117 2.75957 R5 1.96141 0.03737 0.05136 0.02016 0.07152 2.03293 R6 2.34841 -0.00613 0.02453 -0.04634 -0.02181 2.32660 R7 2.41387 0.05949 0.07278 -0.00479 0.06800 2.48187 R8 1.74752 0.04812 0.05867 0.00692 0.06559 1.81312 R9 2.34534 -0.00325 0.02168 -0.03728 -0.01560 2.32973 R10 2.41077 0.06269 0.07171 0.00199 0.07370 2.48447 R11 1.74794 0.04809 0.05964 0.00520 0.06484 1.81278 R12 2.06828 0.00139 0.00194 0.00161 0.00355 2.07183 R13 2.06828 0.00139 0.00194 0.00161 0.00355 2.07183 R14 2.06239 -0.00117 -0.00076 -0.00354 -0.00429 2.05810 A1 2.23398 0.00902 0.01868 -0.00083 0.01785 2.25183 A2 2.01381 0.00220 -0.00073 0.01636 0.01562 2.02944 A3 2.03540 -0.01122 -0.01795 -0.01553 -0.03348 2.00192 A4 2.35831 0.01121 0.01920 0.01537 0.03457 2.39288 A5 2.00323 -0.00338 -0.00863 0.01032 0.00169 2.00493 A6 1.92164 -0.00783 -0.01057 -0.02569 -0.03626 1.88538 A7 2.11322 -0.00765 -0.03420 0.05825 0.02405 2.13727 A8 2.14552 -0.02631 -0.03919 -0.04552 -0.08471 2.06081 A9 2.02444 0.03396 0.07339 -0.01273 0.06066 2.08511 A10 2.07873 -0.03601 -0.03942 -0.18591 -0.22533 1.85340 A11 2.06927 -0.00760 -0.02593 0.03266 0.00673 2.07600 A12 2.16763 -0.02006 -0.02679 -0.04438 -0.07118 2.09645 A13 2.04628 0.02766 0.05273 0.01173 0.06445 2.11074 A14 2.07816 -0.03636 -0.03843 -0.19372 -0.23216 1.84601 A15 1.93110 0.00106 0.00206 0.00063 0.00265 1.93375 A16 1.93110 0.00106 0.00206 0.00063 0.00265 1.93375 A17 2.01058 -0.01081 -0.01342 -0.04707 -0.06055 1.95003 A18 1.88581 -0.00161 -0.00251 -0.00842 -0.01094 1.87487 A19 1.84946 0.00546 0.00623 0.02875 0.03491 1.88437 A20 1.84946 0.00546 0.00623 0.02875 0.03491 1.88437 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.04474 0.00032 0.00024 0.00486 0.00512 -1.03962 D10 1.04474 -0.00032 -0.00024 -0.00486 -0.00512 1.03962 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 2.09685 0.00032 0.00024 0.00486 0.00512 2.10197 D13 -2.09685 -0.00032 -0.00024 -0.00486 -0.00512 -2.10197 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.062688 0.002500 NO RMS Force 0.021050 0.001667 NO Maximum Displacement 0.217650 0.010000 NO RMS Displacement 0.060702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360467 0.000000 3 C 1.473480 2.558558 0.000000 4 O 2.373622 3.652009 1.231185 0.000000 5 O 2.391148 2.949899 1.313349 2.198089 0.000000 6 H 3.179281 3.888218 1.829818 2.191739 0.959461 7 C 2.625662 1.460300 3.361311 4.581054 3.155213 8 O 3.652961 2.322719 4.560867 5.765993 4.380688 9 O 3.123777 2.405765 3.269115 4.474842 2.557161 10 H 4.046074 3.179254 4.220621 5.416741 3.419785 11 C 1.511954 2.440949 2.513787 2.786213 3.718889 12 H 2.058977 1.075778 3.465381 4.430801 4.007927 13 H 2.159880 2.745825 3.250780 3.544812 4.379443 14 H 2.159880 2.745825 3.250780 3.544812 4.379443 15 H 2.165958 3.364169 2.551934 2.307541 3.863184 6 7 8 9 10 6 H 0.000000 7 C 4.094140 0.000000 8 O 5.310982 1.232842 0.000000 9 O 3.370610 1.314725 2.216959 0.000000 10 H 4.149340 1.825974 2.213271 0.959282 0.000000 11 C 4.343274 3.889580 4.701655 4.591272 5.483033 12 H 4.933026 2.064449 2.390496 3.268502 3.890417 13 H 5.034934 4.151349 4.804034 4.983936 5.818947 14 H 5.034934 4.151349 4.804034 4.983936 5.818947 15 H 4.270445 4.758078 5.676799 5.266615 6.202545 11 12 13 14 15 11 C 0.000000 12 H 2.511224 0.000000 13 H 1.096365 2.547994 0.000000 14 H 1.096365 2.547994 1.767431 0.000000 15 H 1.089100 3.580055 1.767707 1.767707 0.000000 Framework group CS[SG(C5H4O4),X(H2)] Deg. of freedom 26 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.988234 0.000000 2 6 0 1.098005 0.184956 0.000000 3 6 0 -1.424653 0.612060 0.000000 4 8 0 -2.328702 1.447830 0.000000 5 8 0 -1.726448 -0.666144 0.000000 6 1 0 -2.684674 -0.714808 0.000000 7 6 0 1.374475 -1.248934 0.000000 8 8 0 2.546761 -1.630569 0.000000 9 8 0 0.382709 -2.112010 0.000000 10 1 0 0.792103 -2.979547 0.000000 11 6 0 0.260217 2.477627 0.000000 12 1 0 2.039469 0.705480 0.000000 13 1 0 0.838641 2.771716 0.883716 14 1 0 0.838641 2.771716 -0.883716 15 1 0 -0.667010 3.048931 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8636057 1.1446842 0.8219737 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 441.9094564424 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.19D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (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') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -495.026182392 A.U. after 13 cycles Convg = 0.6289D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.026170548 RMS 0.007286883 Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01076 0.01983 0.02367 0.02551 0.02579 Eigenvalues --- 0.02604 0.02899 0.03062 0.04031 0.04042 Eigenvalues --- 0.07323 0.07463 0.15833 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16531 0.21884 0.24422 Eigenvalues --- 0.25000 0.25000 0.25000 0.25839 0.29444 Eigenvalues --- 0.34463 0.34471 0.34593 0.34768 0.43647 Eigenvalues --- 0.48291 0.50900 0.53265 0.68646 0.76691 Eigenvalues --- 0.85829 0.93338 0.94182 1.048411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.11147 0.08294 -0.19441 Cosine: 1.000 > 0.840 Length: 0.864 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.04379141 RMS(Int)= 0.00044746 Iteration 2 RMS(Cart)= 0.00076859 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57091 -0.00330 0.00074 -0.01119 -0.01045 2.56046 R2 2.78447 0.01493 0.02667 0.01273 0.03941 2.82388 R3 2.85718 0.00334 0.00948 0.00359 0.01307 2.87024 R4 2.75957 0.01698 0.02744 0.01323 0.04067 2.80024 R5 2.03293 0.00790 0.02202 -0.00157 0.02045 2.05337 R6 2.32660 -0.00971 0.00428 -0.02214 -0.01786 2.30874 R7 2.48187 0.02617 0.02748 0.00898 0.03647 2.51834 R8 1.81312 0.01559 0.02336 0.00403 0.02739 1.84051 R9 2.32973 -0.01123 0.00419 -0.02250 -0.01831 2.31142 R10 2.48447 0.02524 0.02782 0.00861 0.03643 2.52090 R11 1.81278 0.01638 0.02354 0.00471 0.02824 1.84103 R12 2.07183 -0.00034 0.00093 -0.00197 -0.00105 2.07078 R13 2.07183 -0.00034 0.00093 -0.00197 -0.00105 2.07078 R14 2.05810 0.00036 -0.00069 0.00128 0.00059 2.05869 A1 2.25183 0.00585 0.00710 0.01404 0.02114 2.27297 A2 2.02944 0.00113 0.00154 0.00665 0.00819 2.03763 A3 2.00192 -0.00698 -0.00864 -0.02069 -0.02933 1.97259 A4 2.39288 0.00646 0.00910 0.02026 0.02937 2.42224 A5 2.00493 -0.00319 -0.00217 -0.00946 -0.01163 1.99330 A6 1.88538 -0.00327 -0.00693 -0.01081 -0.01774 1.86764 A7 2.13727 -0.00638 -0.00667 -0.00244 -0.00911 2.12816 A8 2.06081 -0.00365 -0.02016 0.00550 -0.01466 2.04615 A9 2.08511 0.01003 0.02683 -0.00306 0.02377 2.10888 A10 1.85340 -0.00196 -0.03590 0.00859 -0.02731 1.82609 A11 2.07600 -0.00198 -0.00634 0.01004 0.00370 2.07970 A12 2.09645 -0.00004 -0.01526 0.01375 -0.00152 2.09494 A13 2.11074 0.00202 0.02160 -0.02378 -0.00218 2.10855 A14 1.84601 -0.00131 -0.03639 0.01169 -0.02470 1.82131 A15 1.93375 -0.00022 0.00086 -0.00345 -0.00262 1.93113 A16 1.93375 -0.00022 0.00086 -0.00345 -0.00262 1.93113 A17 1.95003 -0.00226 -0.01042 -0.00676 -0.01722 1.93281 A18 1.87487 0.00012 -0.00191 0.00201 0.00010 1.87496 A19 1.88437 0.00137 0.00559 0.00622 0.01178 1.89615 A20 1.88437 0.00137 0.00559 0.00622 0.01178 1.89615 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.03962 0.00007 0.00064 0.00097 0.00162 -1.03800 D10 1.03962 -0.00007 -0.00064 -0.00097 -0.00162 1.03800 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 2.10197 0.00007 0.00064 0.00097 0.00162 2.10359 D13 -2.10197 -0.00007 -0.00064 -0.00097 -0.00162 -2.10359 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.026171 0.002500 NO RMS Force 0.007287 0.001667 NO Maximum Displacement 0.180907 0.010000 NO RMS Displacement 0.044216 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354936 0.000000 3 C 1.494332 2.585405 0.000000 4 O 2.378451 3.658470 1.221732 0.000000 5 O 2.414898 2.983142 1.332645 2.222021 0.000000 6 H 3.205696 3.930302 1.838496 2.207304 0.973955 7 C 2.655615 1.481824 3.438705 4.643729 3.239963 8 O 3.665591 2.336248 4.622796 5.809521 4.458434 9 O 3.179505 2.440076 3.375829 4.579469 2.666736 10 H 4.106663 3.213611 4.346284 5.544279 3.560007 11 C 1.518868 2.448514 2.513009 2.758286 3.735130 12 H 2.055225 1.086599 3.491952 4.429636 4.048859 13 H 2.163667 2.753269 3.251769 3.516647 4.397615 14 H 2.163667 2.753269 3.251769 3.516647 4.397615 15 H 2.160051 3.360067 2.514488 2.244135 3.845078 6 7 8 9 10 6 H 0.000000 7 C 4.198465 0.000000 8 O 5.411033 1.223152 0.000000 9 O 3.507096 1.334002 2.224230 0.000000 10 H 4.328087 1.836582 2.204609 0.974229 0.000000 11 C 4.350939 3.922268 4.714769 4.651602 5.543821 12 H 4.979876 2.078087 2.395773 3.301681 3.914533 13 H 5.045038 4.177522 4.811378 5.037086 5.868858 14 H 5.045038 4.177522 4.811378 5.037086 5.868858 15 H 4.236518 4.782449 5.683903 5.316579 6.258722 11 12 13 14 15 11 C 0.000000 12 H 2.510787 0.000000 13 H 1.095810 2.545835 0.000000 14 H 1.095810 2.545835 1.766599 0.000000 15 H 1.089414 3.576348 1.775047 1.775047 0.000000 Framework group CS[SG(C5H4O4),X(H2)] Deg. of freedom 26 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.981966 0.000000 2 6 0 1.088026 0.174470 0.000000 3 6 0 -1.454927 0.641064 0.000000 4 8 0 -2.320651 1.503126 0.000000 5 8 0 -1.778426 -0.651721 0.000000 6 1 0 -2.752331 -0.661554 0.000000 7 6 0 1.401243 -1.273873 0.000000 8 8 0 2.571229 -1.630568 0.000000 9 8 0 0.413536 -2.170532 0.000000 10 1 0 0.869114 -3.031676 0.000000 11 6 0 0.259418 2.478516 0.000000 12 1 0 2.036444 0.704754 0.000000 13 1 0 0.838618 2.770249 0.883300 14 1 0 0.838618 2.770249 -0.883300 15 1 0 -0.678518 3.032682 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8427227 1.1117550 0.8031931 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.1818006239 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.19D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (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') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -495.029335749 A.U. after 13 cycles Convg = 0.2707D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010120709 RMS 0.003453870 Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.61D-01 RLast= 1.20D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01076 0.01999 0.02367 0.02551 0.02579 Eigenvalues --- 0.02604 0.02913 0.03059 0.04031 0.04042 Eigenvalues --- 0.07439 0.07507 0.14819 0.16000 0.16000 Eigenvalues --- 0.16002 0.16029 0.16440 0.20931 0.23061 Eigenvalues --- 0.25000 0.25000 0.25232 0.27806 0.29792 Eigenvalues --- 0.34463 0.34476 0.34577 0.35148 0.46165 Eigenvalues --- 0.48305 0.51199 0.55552 0.66907 0.76700 Eigenvalues --- 0.84282 0.93361 0.94192 1.047101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.56434 0.52338 0.03713 -0.12485 Cosine: 0.967 > 0.710 Length: 0.463 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.03991571 RMS(Int)= 0.00034668 Iteration 2 RMS(Cart)= 0.00105180 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56046 -0.00434 0.00485 -0.01096 -0.00612 2.55434 R2 2.82388 0.00364 0.00153 0.00846 0.00999 2.83387 R3 2.87024 0.00132 0.00108 0.00305 0.00413 2.87437 R4 2.80024 0.00142 0.00137 0.00610 0.00747 2.80771 R5 2.05337 0.00077 0.00638 -0.00233 0.00405 2.05743 R6 2.30874 -0.00270 0.01018 -0.01462 -0.00444 2.30430 R7 2.51834 0.01000 0.00286 0.00844 0.01131 2.52964 R8 1.84051 0.00215 0.00413 0.00172 0.00585 1.84636 R9 2.31142 -0.00246 0.01042 -0.01459 -0.00418 2.30725 R10 2.52090 0.01012 0.00319 0.00832 0.01150 2.53240 R11 1.84103 0.00193 0.00386 0.00190 0.00576 1.84679 R12 2.07078 -0.00010 0.00111 -0.00136 -0.00025 2.07053 R13 2.07078 -0.00010 0.00111 -0.00136 -0.00025 2.07053 R14 2.05869 -0.00045 -0.00077 0.00005 -0.00072 2.05797 A1 2.27297 -0.00939 -0.00436 -0.01377 -0.01813 2.25483 A2 2.03763 0.00418 -0.00233 0.01274 0.01042 2.04804 A3 1.97259 0.00521 0.00669 0.00103 0.00772 1.98031 A4 2.42224 -0.00798 -0.00639 -0.00979 -0.01618 2.40606 A5 1.99330 0.00448 0.00370 0.00682 0.01051 2.00382 A6 1.86764 0.00350 0.00269 0.00298 0.00567 1.87331 A7 2.12816 0.00238 0.00007 0.00620 0.00627 2.13443 A8 2.04615 -0.00710 -0.00793 -0.00943 -0.01736 2.02879 A9 2.10888 0.00472 0.00785 0.00323 0.01109 2.11996 A10 1.82609 0.00261 -0.01479 0.01759 0.00280 1.82889 A11 2.07970 0.00097 -0.00557 0.00951 0.00394 2.08363 A12 2.09494 -0.00717 -0.01029 -0.00590 -0.01619 2.07874 A13 2.10855 0.00620 0.01586 -0.00361 0.01225 2.12081 A14 1.82131 0.00143 -0.01635 0.01525 -0.00111 1.82020 A15 1.93113 -0.00021 0.00173 -0.00297 -0.00124 1.92989 A16 1.93113 -0.00021 0.00173 -0.00297 -0.00124 1.92989 A17 1.93281 0.00053 -0.00017 -0.00037 -0.00055 1.93226 A18 1.87496 0.00006 -0.00144 0.00114 -0.00030 1.87466 A19 1.89615 -0.00009 -0.00098 0.00270 0.00172 1.89787 A20 1.89615 -0.00009 -0.00098 0.00270 0.00172 1.89787 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.03800 0.00010 -0.00022 0.00119 0.00098 -1.03702 D10 1.03800 -0.00010 0.00022 -0.00119 -0.00098 1.03702 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 2.10359 0.00010 -0.00022 0.00119 0.00098 2.10457 D13 -2.10359 -0.00010 0.00022 -0.00119 -0.00098 -2.10457 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010121 0.002500 NO RMS Force 0.003454 0.001667 NO Maximum Displacement 0.153916 0.010000 NO RMS Displacement 0.040824 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351699 0.000000 3 C 1.499618 2.576396 0.000000 4 O 2.385299 3.653933 1.219382 0.000000 5 O 2.411629 2.949644 1.338628 2.232233 0.000000 6 H 3.210965 3.903479 1.847759 2.226545 0.977050 7 C 2.648181 1.485777 3.405030 4.611607 3.162777 8 O 3.662553 2.340590 4.592359 5.783842 4.376273 9 O 3.150901 2.437259 3.301784 4.497206 2.543302 10 H 4.084647 3.217037 4.273231 5.460495 3.430492 11 C 1.521051 2.455499 2.525641 2.780706 3.743451 12 H 2.060949 1.088744 3.495898 4.444245 4.022648 13 H 2.164598 2.761564 3.262892 3.538884 4.402093 14 H 2.164598 2.761564 3.262892 3.538884 4.402093 15 H 2.161297 3.363252 2.528599 2.272689 3.863430 6 7 8 9 10 6 H 0.000000 7 C 4.119369 0.000000 8 O 5.324187 1.220942 0.000000 9 O 3.370439 1.340090 2.235395 0.000000 10 H 4.173203 1.843210 2.221476 0.977277 0.000000 11 C 4.373355 3.930464 4.735262 4.633482 5.536325 12 H 4.963195 2.087281 2.409315 3.308491 3.930488 13 H 5.064123 4.192076 4.840812 5.028570 5.873026 14 H 5.064123 4.192076 4.840812 5.028570 5.873026 15 H 4.271828 4.781540 5.695612 5.282150 6.232839 11 12 13 14 15 11 C 0.000000 12 H 2.533342 0.000000 13 H 1.095679 2.569582 0.000000 14 H 1.095679 2.569582 1.766194 0.000000 15 H 1.089032 3.596784 1.775725 1.775725 0.000000 Framework group CS[SG(C5H4O4),X(H2)] Deg. of freedom 26 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.997615 0.000000 2 6 0 1.095572 0.205900 0.000000 3 6 0 -1.448832 0.610655 0.000000 4 8 0 -2.344217 1.438410 0.000000 5 8 0 -1.710844 -0.702081 0.000000 6 1 0 -2.686072 -0.761735 0.000000 7 6 0 1.404569 -1.247391 0.000000 8 8 0 2.569769 -1.612094 0.000000 9 8 0 0.394828 -2.128450 0.000000 10 1 0 0.835717 -3.000625 0.000000 11 6 0 0.225077 2.501922 0.000000 12 1 0 2.044697 0.739309 0.000000 13 1 0 0.798216 2.805507 0.883097 14 1 0 0.798216 2.805507 -0.883097 15 1 0 -0.725377 3.033551 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8284491 1.1331297 0.8131130 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.2901647365 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.19D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (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') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -495.029798028 A.U. after 12 cycles Convg = 0.8521D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006809335 RMS 0.001957984 Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.06D-01 RLast= 4.91D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01076 0.01986 0.02367 0.02551 0.02579 Eigenvalues --- 0.02604 0.02915 0.03063 0.04031 0.04042 Eigenvalues --- 0.07445 0.07526 0.15058 0.16000 0.16000 Eigenvalues --- 0.16001 0.16067 0.16333 0.20561 0.23785 Eigenvalues --- 0.25000 0.25001 0.25608 0.28541 0.33819 Eigenvalues --- 0.34463 0.34472 0.34621 0.36658 0.48081 Eigenvalues --- 0.50627 0.51347 0.65491 0.76682 0.80078 Eigenvalues --- 0.85895 0.93404 0.94264 1.047341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.78596 0.37055 -0.19458 0.06831 -0.03024 Cosine: 0.975 > 0.670 Length: 0.869 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01735050 RMS(Int)= 0.00006002 Iteration 2 RMS(Cart)= 0.00009748 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55434 0.00249 0.00042 0.00064 0.00107 2.55541 R2 2.83387 0.00325 0.00280 0.00430 0.00710 2.84097 R3 2.87437 -0.00080 0.00029 -0.00088 -0.00059 2.87379 R4 2.80771 0.00267 0.00398 0.00040 0.00439 2.81210 R5 2.05743 -0.00059 0.00179 -0.00246 -0.00066 2.05677 R6 2.30430 -0.00157 0.00003 -0.00276 -0.00273 2.30156 R7 2.52964 0.00295 0.00380 0.00131 0.00510 2.53474 R8 1.84636 -0.00056 0.00303 -0.00290 0.00013 1.84649 R9 2.30725 -0.00149 -0.00046 -0.00190 -0.00235 2.30489 R10 2.53240 0.00369 0.00348 0.00243 0.00592 2.53832 R11 1.84679 -0.00054 0.00326 -0.00325 0.00001 1.84679 R12 2.07053 -0.00005 -0.00016 0.00001 -0.00015 2.07038 R13 2.07053 -0.00005 -0.00016 0.00001 -0.00015 2.07038 R14 2.05797 0.00006 0.00038 -0.00072 -0.00034 2.05763 A1 2.25483 0.00681 0.00730 0.00207 0.00938 2.26421 A2 2.04804 -0.00301 -0.00157 -0.00278 -0.00435 2.04369 A3 1.98031 -0.00380 -0.00573 0.00070 -0.00503 1.97528 A4 2.40606 0.00655 0.00756 0.00424 0.01180 2.41786 A5 2.00382 -0.00302 -0.00450 0.00109 -0.00341 2.00040 A6 1.87331 -0.00353 -0.00306 -0.00533 -0.00839 1.86492 A7 2.13443 -0.00209 -0.00514 0.00435 -0.00079 2.13364 A8 2.02879 0.00261 0.00298 -0.00257 0.00041 2.02920 A9 2.11996 -0.00052 0.00216 -0.00178 0.00038 2.12034 A10 1.82889 0.00157 0.00203 0.00796 0.00999 1.83888 A11 2.08363 -0.00225 -0.00162 -0.00260 -0.00422 2.07941 A12 2.07874 0.00275 0.00480 -0.00473 0.00007 2.07881 A13 2.12081 -0.00050 -0.00318 0.00733 0.00415 2.12496 A14 1.82020 0.00092 0.00357 0.00085 0.00442 1.82462 A15 1.92989 -0.00006 -0.00016 -0.00057 -0.00072 1.92917 A16 1.92989 -0.00006 -0.00016 -0.00057 -0.00072 1.92917 A17 1.93226 0.00030 -0.00084 0.00319 0.00235 1.93461 A18 1.87466 0.00011 0.00039 0.00013 0.00052 1.87518 A19 1.89787 -0.00015 0.00041 -0.00116 -0.00074 1.89712 A20 1.89787 -0.00015 0.00041 -0.00116 -0.00074 1.89712 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.03702 -0.00003 -0.00014 0.00028 0.00014 -1.03689 D10 1.03702 0.00003 0.00014 -0.00028 -0.00014 1.03689 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 2.10457 -0.00003 -0.00014 0.00028 0.00014 2.10471 D13 -2.10457 0.00003 0.00014 -0.00028 -0.00014 -2.10471 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006809 0.002500 NO RMS Force 0.001958 0.001667 NO Maximum Displacement 0.054711 0.010000 NO RMS Displacement 0.017395 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352264 0.000000 3 C 1.503377 2.586033 0.000000 4 O 2.386955 3.659355 1.217936 0.000000 5 O 2.417437 2.965741 1.341328 2.233614 0.000000 6 H 3.221493 3.920804 1.856949 2.238353 0.977121 7 C 2.656850 1.488098 3.432521 4.635853 3.202881 8 O 3.664123 2.338764 4.614831 5.801360 4.416982 9 O 3.167046 2.441994 3.341693 4.538458 2.596438 10 H 4.100815 3.223787 4.313443 5.502868 3.485049 11 C 1.520742 2.452459 2.524336 2.776234 3.745642 12 H 2.058948 1.088395 3.501076 4.443184 4.036795 13 H 2.163742 2.756792 3.261802 3.534196 4.404748 14 H 2.163742 2.756792 3.261802 3.534196 4.404748 15 H 2.162571 3.362431 2.526280 2.267331 3.863992 6 7 8 9 10 6 H 0.000000 7 C 4.159192 0.000000 8 O 5.365667 1.219697 0.000000 9 O 3.423624 1.343221 2.239684 0.000000 10 H 4.230119 1.848943 2.232335 0.977281 0.000000 11 C 4.381261 3.931624 4.724601 4.645798 5.547484 12 H 4.978373 2.082811 2.397692 3.308214 3.931752 13 H 5.071892 4.188031 4.823614 5.035259 5.878157 14 H 5.071892 4.188031 4.823614 5.035259 5.878157 15 H 4.279464 4.788461 5.690353 5.302989 6.252570 11 12 13 14 15 11 C 0.000000 12 H 2.524672 0.000000 13 H 1.095599 2.559083 0.000000 14 H 1.095599 2.559083 1.766403 0.000000 15 H 1.088852 3.589051 1.775041 1.775041 0.000000 Framework group CS[SG(C5H4O4),X(H2)] Deg. of freedom 26 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.991740 0.000000 2 6 0 1.091450 0.193396 0.000000 3 6 0 -1.458170 0.625840 0.000000 4 8 0 -2.339213 1.466750 0.000000 5 8 0 -1.741129 -0.685303 0.000000 6 1 0 -2.716744 -0.739536 0.000000 7 6 0 1.409721 -1.260268 0.000000 8 8 0 2.577411 -1.612632 0.000000 9 8 0 0.403038 -2.149556 0.000000 10 1 0 0.845402 -3.020987 0.000000 11 6 0 0.240222 2.493389 0.000000 12 1 0 2.041519 0.724407 0.000000 13 1 0 0.816501 2.790367 0.883201 14 1 0 0.816501 2.790367 -0.883201 15 1 0 -0.703378 3.036727 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8220468 1.1217163 0.8066978 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.1765078663 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.19D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (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') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -495.029954001 A.U. after 11 cycles Convg = 0.6650D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001374641 RMS 0.000445212 Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.60D-01 RLast= 2.57D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01076 0.01993 0.02367 0.02551 0.02579 Eigenvalues --- 0.02604 0.02915 0.03066 0.04031 0.04042 Eigenvalues --- 0.07433 0.07541 0.15804 0.15878 0.16000 Eigenvalues --- 0.16002 0.16189 0.16343 0.20661 0.23735 Eigenvalues --- 0.25000 0.25035 0.26922 0.28301 0.34463 Eigenvalues --- 0.34477 0.34617 0.34911 0.37970 0.47970 Eigenvalues --- 0.50851 0.51453 0.68584 0.75871 0.76766 Eigenvalues --- 0.93385 0.93948 0.95090 1.050091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.96335 0.11448 -0.02774 -0.06104 0.01200 DIIS coeff's: -0.00105 Cosine: 0.999 > 0.500 Length: 0.937 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00279786 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55541 -0.00040 -0.00090 0.00039 -0.00051 2.55490 R2 2.84097 0.00015 0.00151 0.00030 0.00181 2.84278 R3 2.87379 -0.00024 0.00056 -0.00120 -0.00064 2.87314 R4 2.81210 0.00029 0.00155 0.00020 0.00175 2.81385 R5 2.05677 -0.00028 0.00066 -0.00104 -0.00039 2.05638 R6 2.30156 -0.00030 -0.00087 -0.00010 -0.00097 2.30060 R7 2.53474 0.00124 0.00188 0.00041 0.00229 2.53704 R8 1.84649 -0.00104 0.00119 -0.00215 -0.00096 1.84554 R9 2.30489 -0.00060 -0.00095 -0.00026 -0.00121 2.30368 R10 2.53832 0.00137 0.00180 0.00077 0.00257 2.54089 R11 1.84679 -0.00077 0.00124 -0.00185 -0.00061 1.84618 R12 2.07038 0.00001 -0.00010 0.00010 -0.00000 2.07038 R13 2.07038 0.00001 -0.00010 0.00010 -0.00000 2.07038 R14 2.05763 0.00012 0.00003 0.00029 0.00032 2.05795 A1 2.26421 -0.00075 -0.00086 0.00072 -0.00014 2.26407 A2 2.04369 0.00064 0.00121 0.00027 0.00148 2.04517 A3 1.97528 0.00010 -0.00034 -0.00100 -0.00134 1.97394 A4 2.41786 -0.00075 -0.00057 0.00049 -0.00009 2.41778 A5 2.00040 0.00033 0.00033 -0.00018 0.00015 2.00055 A6 1.86492 0.00042 0.00024 -0.00031 -0.00006 1.86485 A7 2.13364 -0.00015 -0.00025 -0.00064 -0.00089 2.13275 A8 2.02920 -0.00100 -0.00123 -0.00202 -0.00325 2.02596 A9 2.12034 0.00115 0.00148 0.00265 0.00414 2.12448 A10 1.83888 -0.00019 0.00089 -0.00157 -0.00068 1.83820 A11 2.07941 0.00062 0.00053 0.00125 0.00178 2.08119 A12 2.07881 -0.00055 -0.00060 -0.00081 -0.00141 2.07740 A13 2.12496 -0.00007 0.00006 -0.00043 -0.00037 2.12459 A14 1.82462 0.00041 0.00100 0.00123 0.00223 1.82685 A15 1.92917 0.00006 -0.00023 0.00054 0.00031 1.92948 A16 1.92917 0.00006 -0.00023 0.00054 0.00031 1.92948 A17 1.93461 0.00007 -0.00035 0.00058 0.00023 1.93484 A18 1.87518 -0.00000 0.00008 0.00028 0.00036 1.87554 A19 1.89712 -0.00009 0.00038 -0.00100 -0.00062 1.89650 A20 1.89712 -0.00009 0.00038 -0.00100 -0.00062 1.89650 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 -1.03689 -0.00003 0.00010 -0.00052 -0.00042 -1.03731 D10 1.03689 0.00003 -0.00010 0.00052 0.00042 1.03731 D11 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 2.10471 -0.00003 0.00010 -0.00052 -0.00042 2.10428 D13 -2.10471 0.00003 -0.00010 0.00052 0.00042 -2.10428 D14 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001375 0.002500 YES RMS Force 0.000445 0.001667 YES Maximum Displacement 0.011357 0.010000 NO RMS Displacement 0.002798 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351993 0.000000 3 C 1.504333 2.586582 0.000000 4 O 2.386806 3.658933 1.217424 0.000000 5 O 2.416840 2.963179 1.342541 2.236825 0.000000 6 H 3.220941 3.918014 1.857172 2.242697 0.976616 7 C 2.657428 1.489023 3.433316 4.636012 3.199153 8 O 3.665091 2.340260 4.615486 5.801451 4.412394 9 O 3.166889 2.442945 3.340562 4.536900 2.590278 10 H 4.101088 3.225894 4.311677 5.500517 3.477508 11 C 1.520401 2.453041 2.523731 2.774058 3.744889 12 H 2.058643 1.088189 3.501644 4.442740 4.034262 13 H 2.163668 2.758151 3.261411 3.531870 4.404079 14 H 2.163668 2.758151 3.261411 3.531870 4.404079 15 H 2.162561 3.362924 2.525002 2.264346 3.863715 6 7 8 9 10 6 H 0.000000 7 C 4.154558 0.000000 8 O 5.359955 1.219055 0.000000 9 O 3.415660 1.344581 2.240108 0.000000 10 H 4.219831 1.851412 2.235023 0.976957 0.000000 11 C 4.380896 3.933012 4.727443 4.645969 5.548615 12 H 4.975780 2.083415 2.400060 3.309361 3.934816 13 H 5.071486 4.190436 4.827918 5.036622 5.880902 14 H 5.071486 4.190436 4.827918 5.036622 5.880902 15 H 4.279771 4.789490 5.692699 5.302217 6.252300 11 12 13 14 15 11 C 0.000000 12 H 2.526139 0.000000 13 H 1.095598 2.561535 0.000000 14 H 1.095598 2.561535 1.766633 0.000000 15 H 1.089020 3.590538 1.774781 1.774781 0.000000 Framework group CS[SG(C5H4O4),X(H2)] Deg. of freedom 26 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.992573 0.000000 2 6 0 1.091663 0.194977 0.000000 3 6 0 -1.458848 0.625447 0.000000 4 8 0 -2.339345 1.466188 0.000000 5 8 0 -1.736907 -0.687983 0.000000 6 1 0 -2.711836 -0.745358 0.000000 7 6 0 1.410792 -1.259446 0.000000 8 8 0 2.577400 -1.613172 0.000000 9 8 0 0.402238 -2.148668 0.000000 10 1 0 0.841675 -3.021216 0.000000 11 6 0 0.237135 2.494367 0.000000 12 1 0 2.041345 0.726258 0.000000 13 1 0 0.812433 2.792896 0.883316 14 1 0 0.812433 2.792896 -0.883316 15 1 0 -0.707583 3.036098 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8231752 1.1218789 0.8068752 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.1766074571 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.19D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (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') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') SCF Done: E(RB+HF-LYP) = -495.029965383 A.U. after 9 cycles Convg = 0.5254D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000558268 RMS 0.000132617 Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.53D-01 RLast= 8.24D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01076 0.01993 0.02367 0.02551 0.02579 Eigenvalues --- 0.02604 0.02918 0.03065 0.04031 0.04042 Eigenvalues --- 0.07431 0.07527 0.15294 0.15949 0.16000 Eigenvalues --- 0.16049 0.16261 0.16495 0.20688 0.23890 Eigenvalues --- 0.24985 0.25002 0.28219 0.32534 0.34458 Eigenvalues --- 0.34463 0.34674 0.34773 0.35835 0.47391 Eigenvalues --- 0.51258 0.52000 0.68531 0.70485 0.76873 Eigenvalues --- 0.90123 0.93612 0.94838 1.051931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.06608 0.01003 -0.05322 -0.03824 0.01956 DIIS coeff's: -0.00811 0.00389 Cosine: 0.977 > 0.500 Length: 1.041 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00068663 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55490 -0.00004 -0.00002 -0.00005 -0.00007 2.55483 R2 2.84278 0.00014 0.00038 0.00028 0.00065 2.84343 R3 2.87314 -0.00009 -0.00011 -0.00021 -0.00032 2.87282 R4 2.81385 -0.00012 0.00003 0.00010 0.00014 2.81398 R5 2.05638 -0.00011 -0.00028 0.00009 -0.00019 2.05619 R6 2.30060 -0.00012 -0.00033 0.00012 -0.00021 2.30039 R7 2.53704 0.00007 0.00013 0.00035 0.00047 2.53751 R8 1.84554 -0.00050 -0.00038 -0.00031 -0.00070 1.84484 R9 2.30368 0.00000 -0.00026 0.00015 -0.00011 2.30357 R10 2.54089 0.00029 0.00024 0.00050 0.00074 2.54163 R11 1.84618 -0.00056 -0.00039 -0.00034 -0.00073 1.84545 R12 2.07038 0.00002 0.00000 0.00007 0.00007 2.07045 R13 2.07038 0.00002 0.00000 0.00007 0.00007 2.07045 R14 2.05795 -0.00001 -0.00004 0.00007 0.00002 2.05797 A1 2.26407 -0.00014 -0.00006 -0.00014 -0.00020 2.26387 A2 2.04517 -0.00007 -0.00005 -0.00023 -0.00028 2.04490 A3 1.97394 0.00021 0.00011 0.00036 0.00048 1.97442 A4 2.41778 -0.00008 0.00011 -0.00011 0.00001 2.41778 A5 2.00055 0.00001 0.00022 -0.00046 -0.00024 2.00031 A6 1.86485 0.00008 -0.00034 0.00057 0.00023 1.86509 A7 2.13275 0.00025 0.00045 0.00019 0.00064 2.13339 A8 2.02596 0.00002 -0.00050 0.00027 -0.00022 2.02573 A9 2.12448 -0.00027 0.00005 -0.00046 -0.00042 2.12406 A10 1.83820 0.00008 0.00046 0.00001 0.00048 1.83868 A11 2.08119 0.00009 0.00000 0.00038 0.00038 2.08157 A12 2.07740 -0.00008 -0.00059 0.00021 -0.00038 2.07702 A13 2.12459 -0.00001 0.00059 -0.00059 -0.00001 2.12459 A14 1.82685 -0.00013 0.00007 -0.00061 -0.00054 1.82631 A15 1.92948 0.00005 -0.00002 0.00040 0.00038 1.92986 A16 1.92948 0.00005 -0.00002 0.00040 0.00038 1.92986 A17 1.93484 0.00003 0.00026 -0.00011 0.00015 1.93499 A18 1.87554 -0.00004 0.00002 -0.00020 -0.00018 1.87536 A19 1.89650 -0.00005 -0.00013 -0.00026 -0.00038 1.89612 A20 1.89650 -0.00005 -0.00013 -0.00026 -0.00038 1.89612 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 -1.03731 -0.00001 0.00000 -0.00013 -0.00013 -1.03744 D10 1.03731 0.00001 -0.00000 0.00013 0.00013 1.03744 D11 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 2.10428 -0.00001 0.00000 -0.00013 -0.00013 2.10416 D13 -2.10428 0.00001 -0.00000 0.00013 0.00013 -2.10416 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000558 0.002500 YES RMS Force 0.000133 0.001667 YES Maximum Displacement 0.002363 0.010000 YES RMS Displacement 0.000687 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.352 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5043 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.5204 -DE/DX = -0.0001 ! ! R4 R(2,7) 1.489 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.0882 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.2174 -DE/DX = -0.0001 ! ! R7 R(3,5) 1.3425 -DE/DX = 0.0001 ! ! R8 R(5,6) 0.9766 -DE/DX = -0.0005 ! ! R9 R(7,8) 1.2191 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3446 -DE/DX = 0.0003 ! ! R11 R(9,10) 0.977 -DE/DX = -0.0006 ! ! R12 R(11,13) 1.0956 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0956 -DE/DX = 0.0 ! ! R14 R(11,15) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.7218 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 117.1798 -DE/DX = -0.0001 ! ! A3 A(3,1,11) 113.0984 -DE/DX = 0.0002 ! ! A4 A(1,2,7) 138.5285 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 114.6232 -DE/DX = 0.0 ! ! A6 A(7,2,12) 106.8483 -DE/DX = 0.0001 ! ! A7 A(1,3,4) 122.1977 -DE/DX = 0.0003 ! ! A8 A(1,3,5) 116.0787 -DE/DX = 0.0 ! ! A9 A(4,3,5) 121.7236 -DE/DX = -0.0003 ! ! A10 A(3,5,6) 105.3213 -DE/DX = 0.0001 ! ! A11 A(2,7,8) 119.2435 -DE/DX = 0.0001 ! ! A12 A(2,7,9) 119.0263 -DE/DX = -0.0001 ! ! A13 A(8,7,9) 121.7303 -DE/DX = 0.0 ! ! A14 A(7,9,10) 104.671 -DE/DX = -0.0001 ! ! A15 A(1,11,13) 110.5512 -DE/DX = 0.0 ! ! A16 A(1,11,14) 110.5512 -DE/DX = 0.0 ! ! A17 A(1,11,15) 110.8583 -DE/DX = 0.0 ! ! A18 A(13,11,14) 107.4606 -DE/DX = 0.0 ! ! A19 A(13,11,15) 108.6615 -DE/DX = 0.0 ! ! A20 A(14,11,15) 108.6615 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,7) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,11,13) -59.4334 -DE/DX = 0.0 ! ! D10 D(2,1,11,14) 59.4334 -DE/DX = 0.0 ! ! D11 D(2,1,11,15) 180.0 -DE/DX = 0.0 ! ! D12 D(3,1,11,13) 120.5666 -DE/DX = 0.0 ! ! D13 D(3,1,11,14) -120.5666 -DE/DX = 0.0 ! ! D14 D(3,1,11,15) 0.0 -DE/DX = 0.0 ! ! D15 D(1,2,7,8) 180.0 -DE/DX = 0.0 ! ! D16 D(1,2,7,9) 0.0 -DE/DX = 0.0 ! ! D17 D(12,2,7,8) 0.0 -DE/DX = 0.0 ! ! D18 D(12,2,7,9) 180.0 -DE/DX = 0.0 ! ! D19 D(1,3,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D21 D(2,7,9,10) 180.0 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351993 0.000000 3 C 1.504333 2.586582 0.000000 4 O 2.386806 3.658933 1.217424 0.000000 5 O 2.416840 2.963179 1.342541 2.236825 0.000000 6 H 3.220941 3.918014 1.857172 2.242697 0.976616 7 C 2.657428 1.489023 3.433316 4.636012 3.199153 8 O 3.665091 2.340260 4.615486 5.801451 4.412394 9 O 3.166889 2.442945 3.340562 4.536900 2.590278 10 H 4.101088 3.225894 4.311677 5.500517 3.477508 11 C 1.520401 2.453041 2.523731 2.774058 3.744889 12 H 2.058643 1.088189 3.501644 4.442740 4.034262 13 H 2.163668 2.758151 3.261411 3.531870 4.404079 14 H 2.163668 2.758151 3.261411 3.531870 4.404079 15 H 2.162561 3.362924 2.525002 2.264346 3.863715 6 7 8 9 10 6 H 0.000000 7 C 4.154558 0.000000 8 O 5.359955 1.219055 0.000000 9 O 3.415660 1.344581 2.240108 0.000000 10 H 4.219831 1.851412 2.235023 0.976957 0.000000 11 C 4.380896 3.933012 4.727443 4.645969 5.548615 12 H 4.975780 2.083415 2.400060 3.309361 3.934816 13 H 5.071486 4.190436 4.827918 5.036622 5.880902 14 H 5.071486 4.190436 4.827918 5.036622 5.880902 15 H 4.279771 4.789490 5.692699 5.302217 6.252300 11 12 13 14 15 11 C 0.000000 12 H 2.526139 0.000000 13 H 1.095598 2.561535 0.000000 14 H 1.095598 2.561535 1.766633 0.000000 15 H 1.089020 3.590538 1.774781 1.774781 0.000000 Framework group CS[SG(C5H4O4),X(H2)] Deg. of freedom 26 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.992573 0.000000 2 6 0 1.091663 0.194977 0.000000 3 6 0 -1.458848 0.625447 0.000000 4 8 0 -2.339345 1.466188 0.000000 5 8 0 -1.736907 -0.687983 0.000000 6 1 0 -2.711836 -0.745358 0.000000 7 6 0 1.410792 -1.259446 0.000000 8 8 0 2.577400 -1.613172 0.000000 9 8 0 0.402238 -2.148668 0.000000 10 1 0 0.841675 -3.021216 0.000000 11 6 0 0.237135 2.494367 0.000000 12 1 0 2.041345 0.726258 0.000000 13 1 0 0.812433 2.792896 0.883316 14 1 0 0.812433 2.792896 -0.883316 15 1 0 -0.707583 3.036098 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8231752 1.1218789 0.8068752 ********************************************************************** 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") (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') (A') (A") (A') (A') (A") (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 -- -19.20453 -19.19964 -19.15006 -19.14205 -10.33538 Alpha occ. eigenvalues -- -10.33104 -10.24221 -10.22529 -10.19304 -1.11902 Alpha occ. eigenvalues -- -1.11145 -1.02382 -1.01623 -0.83304 -0.72789 Alpha occ. eigenvalues -- -0.68174 -0.63003 -0.57622 -0.53582 -0.50034 Alpha occ. eigenvalues -- -0.47616 -0.46603 -0.44713 -0.44455 -0.42209 Alpha occ. eigenvalues -- -0.41887 -0.41601 -0.38811 -0.37190 -0.32902 Alpha occ. eigenvalues -- -0.32124 -0.28828 -0.28494 -0.28125 Alpha virt. eigenvalues -- -0.08700 0.02732 0.06435 0.07931 0.09419 Alpha virt. eigenvalues -- 0.11024 0.13308 0.15970 0.18522 0.21682 Alpha virt. eigenvalues -- 0.23333 0.27005 0.28205 0.30453 0.32725 Alpha virt. eigenvalues -- 0.36864 0.48157 0.48603 0.49204 0.54279 Alpha virt. eigenvalues -- 0.55041 0.57287 0.60123 0.63570 0.63760 Alpha virt. eigenvalues -- 0.64449 0.65365 0.69896 0.70333 0.71480 Alpha virt. eigenvalues -- 0.73199 0.74550 0.78001 0.80969 0.84105 Alpha virt. eigenvalues -- 0.84674 0.85729 0.88685 0.89083 0.90472 Alpha virt. eigenvalues -- 0.93582 0.95447 0.95617 0.99311 1.01365 Alpha virt. eigenvalues -- 1.02168 1.06027 1.06168 1.08017 1.10930 Alpha virt. eigenvalues -- 1.16415 1.20502 1.25643 1.30779 1.35519 Alpha virt. eigenvalues -- 1.39060 1.40087 1.43102 1.45530 1.51903 Alpha virt. eigenvalues -- 1.54107 1.60170 1.63183 1.67434 1.72202 Alpha virt. eigenvalues -- 1.74850 1.75299 1.76532 1.76957 1.79648 Alpha virt. eigenvalues -- 1.80673 1.86673 1.86773 1.87699 1.91771 Alpha virt. eigenvalues -- 1.92772 1.94284 1.96203 2.01123 2.05880 Alpha virt. eigenvalues -- 2.06961 2.10255 2.17400 2.18741 2.31053 Alpha virt. eigenvalues -- 2.32134 2.34236 2.37004 2.39628 2.43434 Alpha virt. eigenvalues -- 2.51163 2.59775 2.61591 2.62689 2.63866 Alpha virt. eigenvalues -- 2.68311 2.72787 2.78810 2.82423 2.94996 Alpha virt. eigenvalues -- 2.98150 3.04153 3.17294 3.21887 3.80277 Alpha virt. eigenvalues -- 3.88996 4.01525 4.15070 4.17974 4.30450 Alpha virt. eigenvalues -- 4.38161 4.47113 4.64171 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.132256 2 C -0.222320 3 C 0.545249 4 O -0.463566 5 O -0.549008 6 H 0.412874 7 C 0.571004 8 O -0.469313 9 O -0.554676 10 H 0.409116 11 C -0.532093 12 H 0.169576 13 H 0.174006 14 H 0.174006 15 H 0.202888 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.132256 2 C -0.052744 3 C 0.545249 4 O -0.463566 5 O -0.136134 6 H 0.000000 7 C 0.571004 8 O -0.469313 9 O -0.145560 10 H 0.000000 11 C 0.018808 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1325.6273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8830 Y= -0.5458 Z= 0.0000 Tot= 1.0380 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H6O4\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\citraconic_acid_5291\\0,1\C,0.55004797 96,-0.8262250625,0.\C,-0.8006590786,-0.7672605739,0.\C,1.5609562286,0. 2878138426,0.\O,2.7597968771,0.0759140041,0.\O,1.0645593847,1.53521398 84,0.\H,1.8443024049,2.1232435851,0.\C,-1.872293518,0.2665626147,0.\O, -3.0394085599,-0.0854851731,0.\O,-1.5255400487,1.5656618291,0.\H,-2.37 4865796,2.0484574559,0.\C,1.1848951215,-2.2077414557,0.\H,-1.296764592 7,-1.7357825772,0.\H,0.871446312,-2.7750490363,0.883316407\H,0.8714463 12,-2.7750490363,-0.883316407\H,2.2714937362,-2.1351537706,0.\\Version =IA64L-G03RevC.02\State=1-A'\HF=-495.0299654\RMSD=5.254e-09\RMSF=2.018 e-04\Dipole=0.170177,0.3712442,0.\PG=CS [SG(C5H4O4),X(H2)]\\@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 3 minutes 35.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 03:30:05 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-12784.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13198. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------- citraconic_acid_5291 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.5500479796,-0.8262250625,0. C,0,-0.8006590786,-0.7672605739,0. C,0,1.5609562286,0.2878138426,0. O,0,2.7597968771,0.0759140041,0. O,0,1.0645593847,1.5352139884,0. H,0,1.8443024049,2.1232435851,0. C,0,-1.872293518,0.2665626147,0. O,0,-3.0394085599,-0.0854851731,0. O,0,-1.5255400487,1.5656618291,0. H,0,-2.374865796,2.0484574559,0. C,0,1.1848951215,-2.2077414557,0. H,0,-1.2967645927,-1.7357825772,0. H,0,0.871446312,-2.7750490363,0.883316407 H,0,0.871446312,-2.7750490363,-0.883316407 H,0,2.2714937362,-2.1351537706,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351993 0.000000 3 C 1.504333 2.586582 0.000000 4 O 2.386806 3.658933 1.217424 0.000000 5 O 2.416840 2.963179 1.342541 2.236825 0.000000 6 H 3.220941 3.918014 1.857172 2.242697 0.976616 7 C 2.657428 1.489023 3.433316 4.636012 3.199153 8 O 3.665091 2.340260 4.615486 5.801451 4.412394 9 O 3.166889 2.442945 3.340562 4.536900 2.590278 10 H 4.101088 3.225894 4.311677 5.500517 3.477508 11 C 1.520401 2.453041 2.523731 2.774058 3.744889 12 H 2.058643 1.088189 3.501644 4.442740 4.034262 13 H 2.163668 2.758151 3.261411 3.531870 4.404079 14 H 2.163668 2.758151 3.261411 3.531870 4.404079 15 H 2.162561 3.362924 2.525002 2.264346 3.863715 6 7 8 9 10 6 H 0.000000 7 C 4.154558 0.000000 8 O 5.359955 1.219055 0.000000 9 O 3.415660 1.344581 2.240108 0.000000 10 H 4.219831 1.851412 2.235023 0.976957 0.000000 11 C 4.380896 3.933012 4.727443 4.645969 5.548615 12 H 4.975780 2.083415 2.400060 3.309361 3.934816 13 H 5.071486 4.190436 4.827918 5.036622 5.880902 14 H 5.071486 4.190436 4.827918 5.036622 5.880902 15 H 4.279771 4.789490 5.692699 5.302217 6.252300 11 12 13 14 15 11 C 0.000000 12 H 2.526139 0.000000 13 H 1.095598 2.561535 0.000000 14 H 1.095598 2.561535 1.766633 0.000000 15 H 1.089020 3.590538 1.774781 1.774781 0.000000 Framework group CS[SG(C5H4O4),X(H2)] Deg. of freedom 26 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.992573 0.000000 2 6 0 1.091663 0.194977 0.000000 3 6 0 -1.458848 0.625447 0.000000 4 8 0 -2.339345 1.466188 0.000000 5 8 0 -1.736907 -0.687983 0.000000 6 1 0 -2.711836 -0.745358 0.000000 7 6 0 1.410792 -1.259446 0.000000 8 8 0 2.577400 -1.613172 0.000000 9 8 0 0.402238 -2.148668 0.000000 10 1 0 0.841675 -3.021216 0.000000 11 6 0 0.237135 2.494367 0.000000 12 1 0 2.041345 0.726258 0.000000 13 1 0 0.812433 2.792896 0.883316 14 1 0 0.812433 2.792896 -0.883316 15 1 0 -0.707583 3.036098 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8231752 1.1218789 0.8068752 111 basis functions, 171 primitive gaussians, 111 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 438.1766074571 Hartrees. NAtoms= 15 NActive= 15 NUniq= 14 SFac= 1.19D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (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') SCF Done: E(RPBE+HF-PBE) = -491.788240839 A.U. after 12 cycles Convg = 0.7025D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 111 NOA= 34 NOB= 34 NVA= 77 NVB= 77 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 80.5214 Anisotropy = 122.4874 XX= 56.4181 YX= -18.8320 ZX= 0.0000 XY= -52.6302 YY= 22.9663 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 162.1796 Eigenvalues: 0.2401 79.1443 162.1796 2 C Isotropic = 86.2166 Anisotropy = 92.4441 XX= 68.5664 YX= -63.8929 ZX= -0.0000 XY= -28.8306 YY= 42.2374 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 147.8459 Eigenvalues: 7.2073 103.5965 147.8459 3 C Isotropic = 55.8666 Anisotropy = 82.3045 XX= 29.6483 YX= -49.6975 ZX= 0.0000 XY= -69.6587 YY= 27.2152 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 110.7363 Eigenvalues: -31.2587 88.1223 110.7363 4 O Isotropic = -79.3497 Anisotropy = 554.4161 XX= -270.2607 YX= 63.0601 ZX= 0.0000 XY= 47.6263 YY= -258.0494 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 290.2610 Eigenvalues: -319.8341 -208.4761 290.2610 5 O Isotropic = 154.4353 Anisotropy = 165.8454 XX= 9.8404 YX= -12.4148 ZX= -0.0000 XY= 116.8570 YY= 254.3112 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 199.1542 Eigenvalues: -0.8473 199.1542 264.9989 6 H Isotropic = 25.8643 Anisotropy = 11.8506 XX= 30.4575 YX= 4.4858 ZX= 0.0000 XY= 7.0351 YY= 23.7312 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 23.4043 Eigenvalues: 20.4240 23.4043 33.7647 7 C Isotropic = 56.9891 Anisotropy = 85.7240 XX= 78.1453 YX= -44.8927 ZX= 0.0000 XY= -19.6710 YY= -21.3164 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 114.1384 Eigenvalues: -30.8754 87.7042 114.1384 8 O Isotropic = -101.4207 Anisotropy = 547.1598 XX= -336.1765 YX= 28.7101 ZX= -0.0000 XY= 48.1643 YY= -231.4380 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 263.3526 Eigenvalues: -348.7684 -218.8461 263.3526 9 O Isotropic = 152.0338 Anisotropy = 167.9675 XX= 148.6670 YX= 196.0557 ZX= 0.0000 XY= 66.4349 YY= 114.6750 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 192.7594 Eigenvalues: -0.6702 192.7594 264.0122 10 H Isotropic = 26.1327 Anisotropy = 11.5354 XX= 20.3967 YX= 0.8502 ZX= 0.0000 XY= -1.3876 YY= 33.8176 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.1839 Eigenvalues: 20.3913 24.1839 33.8230 11 C Isotropic = 185.3500 Anisotropy = 33.7040 XX= 177.0917 YX= 6.9116 ZX= -0.0000 XY= -1.9453 YY= 207.6186 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 171.3396 Eigenvalues: 171.3396 176.8911 207.8193 12 H Isotropic = 25.4216 Anisotropy = 8.7511 XX= 26.6128 YX= -3.4383 ZX= 0.0000 XY= -3.4460 YY= 28.7037 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9483 Eigenvalues: 20.9483 24.0608 31.2557 13 H Isotropic = 29.8547 Anisotropy = 9.3572 XX= 28.5622 YX= 1.5465 ZX= 3.6507 XY= 2.2195 YY= 30.5398 ZY= 3.1784 XZ= 4.3004 YZ= 3.3069 ZZ= 30.4621 Eigenvalues: 25.3448 28.1265 36.0928 14 H Isotropic = 29.8547 Anisotropy = 9.3572 XX= 28.5622 YX= 1.5465 ZX= -3.6507 XY= 2.2195 YY= 30.5398 ZY= -3.1784 XZ= -4.3004 YZ= -3.3069 ZZ= 30.4621 Eigenvalues: 25.3448 28.1265 36.0928 15 H Isotropic = 28.9414 Anisotropy = 9.4509 XX= 32.8875 YX= -2.0073 ZX= -0.0000 XY= -4.2957 YY= 31.0238 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.9129 Eigenvalues: 22.9129 28.6693 35.2420 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17129 -19.16480 -19.12116 -19.11081 -10.32402 Alpha occ. eigenvalues -- -10.31849 -10.23418 -10.21613 -10.18254 -1.16044 Alpha occ. eigenvalues -- -1.15220 -1.06426 -1.05613 -0.86194 -0.75224 Alpha occ. eigenvalues -- -0.70206 -0.64744 -0.59372 -0.55981 -0.50123 Alpha occ. eigenvalues -- -0.48470 -0.47625 -0.46477 -0.45736 -0.43187 Alpha occ. eigenvalues -- -0.42469 -0.42086 -0.39317 -0.37444 -0.32917 Alpha occ. eigenvalues -- -0.32133 -0.29407 -0.29344 -0.28476 Alpha virt. eigenvalues -- -0.07702 0.04290 0.10302 0.11028 0.12143 Alpha virt. eigenvalues -- 0.14245 0.16690 0.18816 0.21456 0.24587 Alpha virt. eigenvalues -- 0.26453 0.29583 0.31929 0.35236 0.39316 Alpha virt. eigenvalues -- 0.42692 0.58956 0.67238 0.69644 0.70928 Alpha virt. eigenvalues -- 0.72663 0.73762 0.77273 0.80062 0.81733 Alpha virt. eigenvalues -- 0.81813 0.86363 0.92186 0.92838 0.94914 Alpha virt. eigenvalues -- 0.96918 0.98074 1.02376 1.06136 1.09874 Alpha virt. eigenvalues -- 1.13188 1.19666 1.26685 1.31134 1.39228 Alpha virt. eigenvalues -- 1.42856 1.46079 1.47248 1.56641 1.58239 Alpha virt. eigenvalues -- 1.60803 1.61649 1.62559 1.63865 1.66282 Alpha virt. eigenvalues -- 1.69565 1.73391 1.91325 1.93497 1.98202 Alpha virt. eigenvalues -- 2.04065 2.04460 2.05262 2.06336 2.11449 Alpha virt. eigenvalues -- 2.12154 2.26477 2.30832 2.30865 2.38716 Alpha virt. eigenvalues -- 2.52497 2.56269 2.65731 2.69917 2.74458 Alpha virt. eigenvalues -- 2.77013 2.77848 3.04362 3.17942 3.22080 Alpha virt. eigenvalues -- 3.39016 3.54887 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.163783 2 C -0.092267 3 C 0.681640 4 O -0.499308 5 O -0.461431 6 H 0.285848 7 C 0.618757 8 O -0.503833 9 O -0.465195 10 H 0.280051 11 C -0.416717 12 H 0.189656 13 H 0.177850 14 H 0.177850 15 H 0.190882 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.163783 2 C 0.097389 3 C 0.681640 4 O -0.499308 5 O -0.175583 6 H 0.000000 7 C 0.618757 8 O -0.503833 9 O -0.185144 10 H 0.000000 11 C 0.129866 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1324.9348 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8495 Y= -0.5573 Z= -0.0000 Tot= 1.0160 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H6O4\MILO\10-Jan-2007\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\citraconic_acid_5291\\0 ,1\C,0,0.5500479796,-0.8262250625,0.\C,0,-0.8006590786,-0.7672605739,0 .\C,0,1.5609562286,0.2878138426,0.\O,0,2.7597968771,0.0759140041,0.\O, 0,1.0645593847,1.5352139884,0.\H,0,1.8443024049,2.1232435851,0.\C,0,-1 .872293518,0.2665626147,0.\O,0,-3.0394085599,-0.0854851731,0.\O,0,-1.5 255400487,1.5656618291,0.\H,0,-2.374865796,2.0484574559,0.\C,0,1.18489 51215,-2.2077414557,0.\H,0,-1.2967645927,-1.7357825772,0.\H,0,0.871446 312,-2.7750490363,0.883316407\H,0,0.871446312,-2.7750490363,-0.8833164 07\H,0,2.2714937362,-2.1351537706,0.\\Version=IA64L-G03RevC.02\State=1 -A'\HF=-491.7882408\RMSD=7.025e-09\Dipole=0.1567207,0.3677293,0.\PG=CS [SG(C5H4O4),X(H2)]\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 19.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 03:30:25 2007.