Entering Gaussian System, Link 0=g09 Input=/home/sophiya/water/formicacid-opt-only.com Output=/home/sophiya/water/formicacid-opt-only.log Initial command: /home/sophiya/g09/l1.exe /scratch/Gau-526198.inp -scrdir=/scratch/ Entering Link 1 = /home/sophiya/g09/l1.exe PID= 526201. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 16-Jul-2026 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %mem=2GB %chk=formicacid-opt-only.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.23398 0.3921 -0.08248 H 0.57144 1.10636 -0.52495 O 2.35792 0.82942 0.68448 H 3.06522 0.18656 0.58859 O 1.03139 -0.84041 -0.23351 C 4.66403 -2.75635 0.80614 H 5.43907 -3.4912 0.74136 O 3.31406 -3.15229 1.05821 O 4.93253 -1.5359 0.66 H 2.72448 -2.53098 0.62335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4292 estimate D2E/DX2 ! ! R3 R(1,5) 1.2581 estimate D2E/DX2 ! ! R4 R(3,4) 0.9606 estimate D2E/DX2 ! ! R5 R(4,9) 2.5414 estimate D2E/DX2 ! ! R6 R(5,10) 2.5414 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.4292 estimate D2E/DX2 ! ! R9 R(6,9) 1.2581 estimate D2E/DX2 ! ! R10 R(8,10) 0.9606 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.3038 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.304 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.3923 estimate D2E/DX2 ! ! A4 A(1,3,4) 108.7051 estimate D2E/DX2 ! ! A5 A(1,5,10) 120.2589 estimate D2E/DX2 ! ! A6 A(7,6,8) 120.3038 estimate D2E/DX2 ! ! A7 A(7,6,9) 120.304 estimate D2E/DX2 ! ! A8 A(8,6,9) 119.3923 estimate D2E/DX2 ! ! A9 A(6,8,10) 108.7051 estimate D2E/DX2 ! ! A10 A(4,9,6) 120.2589 estimate D2E/DX2 ! ! A11 L(3,4,9,5,-1) 182.3277 estimate D2E/DX2 ! ! A12 L(5,10,8,9,-1) 182.3277 estimate D2E/DX2 ! ! A13 L(3,4,9,5,-2) 187.3609 estimate D2E/DX2 ! ! A14 L(5,10,8,9,-2) 172.6391 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -148.8107 estimate D2E/DX2 ! ! D2 D(5,1,3,4) 31.1312 estimate D2E/DX2 ! ! D3 D(2,1,5,10) 174.0464 estimate D2E/DX2 ! ! D4 D(3,1,5,10) -5.8955 estimate D2E/DX2 ! ! D5 D(1,3,9,6) -43.3816 estimate D2E/DX2 ! ! D6 D(1,5,8,6) -43.3816 estimate D2E/DX2 ! ! D7 D(7,6,8,10) -148.8107 estimate D2E/DX2 ! ! D8 D(9,6,8,10) 31.1312 estimate D2E/DX2 ! ! D9 D(7,6,9,4) 174.0464 estimate D2E/DX2 ! ! D10 D(8,6,9,4) -5.8955 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233978 0.392099 -0.082482 2 1 0 0.571438 1.106358 -0.524947 3 8 0 2.357923 0.829416 0.684480 4 1 0 3.065221 0.186558 0.588593 5 8 0 1.031391 -0.840413 -0.233513 6 6 0 4.664029 -2.756347 0.806136 7 1 0 5.439075 -3.491200 0.741365 8 8 0 3.314060 -3.152291 1.058210 9 8 0 4.932528 -1.535900 0.660003 10 1 0 2.724483 -2.530981 0.623349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 O 1.429240 2.175072 0.000000 4 H 1.961132 2.881832 0.960589 0.000000 5 O 1.258148 2.021486 2.321794 2.422187 0.000000 6 C 4.740000 5.782868 4.265046 3.356218 4.236476 7 H 5.782868 6.814321 5.307019 4.380003 5.234953 8 O 4.265046 5.307019 4.111917 3.380883 3.496270 9 O 4.236476 5.234953 3.496270 2.541416 4.062134 10 H 3.356218 4.380003 3.380883 2.739038 2.541416 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 O 1.429240 2.175072 0.000000 9 O 1.258148 2.021486 2.321794 0.000000 10 H 1.961132 2.881832 0.960589 2.422187 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644612 2.280652 -0.122928 2 1 0 -0.880376 3.291456 -0.382913 3 8 0 0.644612 1.952291 0.399383 4 1 0 0.868746 1.058708 0.127346 5 8 0 -1.499367 1.370085 -0.275241 6 6 0 0.644612 -2.280652 -0.122928 7 1 0 0.880376 -3.291456 -0.382913 8 8 0 -0.644612 -1.952291 0.399383 9 8 0 1.499367 -1.370085 -0.275241 10 1 0 -0.868746 -1.058708 0.127346 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6351802 1.4199382 1.1775711 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.4456782882 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903317. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.361320764 A.U. after 13 cycles Convg = 0.3316D-08 -V/T = 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20441 -19.20441 -19.18419 -19.18419 -10.35707 Alpha occ. eigenvalues -- -10.35706 -1.11759 -1.11616 -1.03883 -1.03743 Alpha occ. eigenvalues -- -0.67706 -0.67248 -0.55671 -0.55155 -0.48948 Alpha occ. eigenvalues -- -0.48621 -0.45089 -0.44808 -0.40232 -0.39166 Alpha occ. eigenvalues -- -0.33514 -0.33503 -0.30866 -0.30491 Alpha virt. eigenvalues -- -0.05568 -0.05512 0.05289 0.07959 0.11321 Alpha virt. eigenvalues -- 0.12602 0.19258 0.21351 0.24850 0.26018 Alpha virt. eigenvalues -- 0.49929 0.50303 0.53309 0.55178 0.62324 Alpha virt. eigenvalues -- 0.62377 0.67102 0.68419 0.81020 0.81331 Alpha virt. eigenvalues -- 0.86186 0.87299 0.90170 0.90955 0.92168 Alpha virt. eigenvalues -- 0.93552 0.96554 0.96831 0.97942 1.06011 Alpha virt. eigenvalues -- 1.15783 1.16304 1.24547 1.33766 1.61849 Alpha virt. eigenvalues -- 1.62128 1.62451 1.66146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.683216 0.347443 0.186222 -0.015909 0.432368 0.000015 2 H 0.347443 0.587448 -0.064987 0.004937 -0.064010 -0.000002 3 O 0.186222 -0.064987 8.297663 0.219633 -0.091754 -0.000075 4 H -0.015909 0.004937 0.219633 0.369039 0.003340 0.000774 5 O 0.432368 -0.064010 -0.091754 0.003340 8.104618 -0.000247 6 C 0.000015 -0.000002 -0.000075 0.000774 -0.000247 4.683216 7 H -0.000002 0.000000 -0.000004 0.000183 -0.000002 0.347443 8 O -0.000075 -0.000004 0.000004 -0.000621 -0.001735 0.186222 9 O -0.000247 -0.000002 -0.001735 0.021886 -0.000041 0.432368 10 H 0.000774 0.000183 -0.000621 0.003157 0.021886 -0.015909 7 8 9 10 1 C -0.000002 -0.000075 -0.000247 0.000774 2 H 0.000000 -0.000004 -0.000002 0.000183 3 O -0.000004 0.000004 -0.001735 -0.000621 4 H 0.000183 -0.000621 0.021886 0.003157 5 O -0.000002 -0.001735 -0.000041 0.021886 6 C 0.347443 0.186222 0.432368 -0.015909 7 H 0.587448 -0.064987 -0.064010 0.004937 8 O -0.064987 8.297663 -0.091754 0.219633 9 O -0.064010 -0.091754 8.104618 0.003340 10 H 0.004937 0.219633 0.003340 0.369039 Mulliken atomic charges: 1 1 C 0.366194 2 H 0.188993 3 O -0.544346 4 H 0.393582 5 O -0.404423 6 C 0.366194 7 H 0.188993 8 O -0.544346 9 O -0.404423 10 H 0.393582 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.555187 3 O -0.150764 5 O -0.404423 6 C 0.555187 8 O -0.150764 9 O -0.404423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 904.4367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3465 Tot= 1.3465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7623 YY= -24.1466 ZZ= -34.9113 XY= -4.9347 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1555 YY= 9.4601 ZZ= -1.3046 XY= -4.9347 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5957 XYY= 0.0000 XXY= 0.0000 XXZ= 2.7290 XZZ= 0.0000 YZZ= 0.0000 YYZ= -13.0537 XYZ= -4.1275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.4014 YYYY= -640.0362 ZZZZ= -44.7599 XXXY= 93.1755 XXXZ= 0.0000 YYYX= -9.8591 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.3620 XXZZ= -47.8339 YYZZ= -142.0317 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 23.2077 N-N= 2.114456782882D+02 E-N=-1.315114336392D+03 KE= 3.769591337116D+02 Symmetry A KE= 1.883380800461D+02 Symmetry B KE= 1.886210536655D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.034480377 -0.057848865 0.023497324 2 1 -0.000844447 0.020479915 0.005695220 3 8 -0.051287899 0.022774899 -0.033514361 4 1 0.019442502 -0.019994230 0.007240178 5 8 0.006287360 0.029698262 -0.000928134 6 6 -0.040179629 0.058892092 0.002197914 7 1 -0.001989804 -0.019961116 0.007083083 8 8 0.060243160 -0.024414125 -0.006860690 9 8 -0.005815858 -0.029784569 -0.001197649 10 1 -0.020335763 0.020157738 -0.003212885 ------------------------------------------------------------------- Cartesian Forces: Max 0.060243160 RMS 0.027766915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041474047 RMS 0.016559247 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00482 0.00828 0.01462 0.01887 0.01963 Eigenvalues --- 0.02017 0.02366 0.02622 0.02849 0.05387 Eigenvalues --- 0.06863 0.15714 0.16000 0.16000 0.19386 Eigenvalues --- 0.20448 0.37230 0.37230 0.40139 0.40878 Eigenvalues --- 0.52548 0.55120 0.77674 0.80247 RFO step: Lambda=-2.94337711D-02 EMin= 4.82427822D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.05733185 RMS(Int)= 0.00336092 Iteration 2 RMS(Cart)= 0.00342377 RMS(Int)= 0.00053071 Iteration 3 RMS(Cart)= 0.00001203 RMS(Int)= 0.00053064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053064 ClnCor: largest displacement from symmetrization is 1.05D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01184 0.00000 0.02574 0.02574 2.04775 R2 2.70087 -0.04147 0.00000 -0.08245 -0.08247 2.61840 R3 2.37756 -0.03176 0.00000 -0.03335 -0.03339 2.34417 R4 1.81525 0.02271 0.00000 0.03428 0.03430 1.84954 R5 4.80258 -0.00455 0.00000 -0.07893 -0.08031 4.72227 R6 4.80258 -0.00455 0.00000 -0.08129 -0.08031 4.72227 R7 2.02201 0.01184 0.00000 0.02574 0.02574 2.04775 R8 2.70087 -0.04147 0.00000 -0.08264 -0.08247 2.61840 R9 2.37756 -0.03176 0.00000 -0.03333 -0.03339 2.34417 R10 1.81525 0.02271 0.00000 0.03410 0.03430 1.84954 A1 2.09970 -0.02601 0.00000 -0.11606 -0.11568 1.98402 A2 2.09970 0.00826 0.00000 0.04195 0.04234 2.14204 A3 2.08379 0.01774 0.00000 0.07412 0.07330 2.15709 A4 1.89726 -0.00326 0.00000 0.00827 0.00715 1.90441 A5 2.09891 -0.00360 0.00000 0.00885 0.00804 2.10695 A6 2.09970 -0.02601 0.00000 -0.11562 -0.11568 1.98402 A7 2.09970 0.00826 0.00000 0.04240 0.04234 2.14204 A8 2.08379 0.01774 0.00000 0.07323 0.07330 2.15709 A9 1.89726 -0.00326 0.00000 0.00456 0.00715 1.90441 A10 2.09891 -0.00360 0.00000 0.00865 0.00804 2.10695 A11 3.18222 -0.00773 0.00000 -0.05230 -0.05293 3.12929 A12 3.18222 -0.00773 0.00000 -0.04736 -0.05293 3.12929 A13 3.27006 -0.00147 0.00000 -0.07732 -0.07633 3.19373 A14 3.01312 0.00147 0.00000 0.06767 0.07633 3.08945 D1 -2.59724 -0.00661 0.00000 -0.10971 -0.10959 -2.70682 D2 0.54334 -0.00680 0.00000 -0.09849 -0.09902 0.44432 D3 3.03768 0.00214 0.00000 0.04584 0.04849 3.08617 D4 -0.10290 0.00234 0.00000 0.03472 0.03707 -0.06582 D5 -0.75715 0.00330 0.00000 0.08185 0.08462 -0.67253 D6 -0.75715 0.00330 0.00000 0.08227 0.08462 -0.67253 D7 -2.59724 -0.00661 0.00000 -0.10392 -0.10959 -2.70682 D8 0.54334 -0.00680 0.00000 -0.09348 -0.09902 0.44432 D9 3.03768 0.00214 0.00000 0.04961 0.04849 3.08617 D10 -0.10290 0.00234 0.00000 0.03926 0.03707 -0.06582 Item Value Threshold Converged? Maximum Force 0.041474 0.000450 NO RMS Force 0.016559 0.000300 NO Maximum Displacement 0.125744 0.001800 NO RMS Displacement 0.058060 0.001200 NO Predicted change in Energy=-1.683596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266760 0.343712 -0.072225 2 1 0 0.602439 1.101957 -0.469688 3 8 0 2.351377 0.860584 0.617939 4 1 0 3.082261 0.209879 0.600088 5 8 0 1.061310 -0.870975 -0.217554 6 6 0 4.630816 -2.707881 0.797824 7 1 0 5.387725 -3.483073 0.777850 8 8 0 3.347548 -3.188390 1.003280 9 8 0 4.899197 -1.504713 0.659427 10 1 0 2.703786 -2.553633 0.628340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083621 0.000000 3 O 1.385597 2.073639 0.000000 4 H 1.940608 2.844247 0.978737 0.000000 5 O 1.240482 2.041224 2.315301 2.433316 0.000000 6 C 4.624509 5.687642 4.238176 3.309146 4.140844 7 H 5.687642 6.743724 5.302107 4.357139 5.150898 8 O 4.238176 5.302107 4.187485 3.432372 3.476742 9 O 4.140844 5.150898 3.476742 2.498920 3.987492 10 H 3.309146 4.357139 3.432372 2.789451 2.498920 6 7 8 9 10 6 C 0.000000 7 H 1.083621 0.000000 8 O 1.385597 2.073639 0.000000 9 O 1.240482 2.041224 2.315301 0.000000 10 H 1.940608 2.844247 0.978737 2.433316 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074951 2.311039 -0.106366 2 1 0 -0.018250 3.371813 -0.320325 3 8 0 1.115905 1.771586 0.352687 4 1 0 1.132602 0.813924 0.151360 5 8 0 -1.115905 1.652205 -0.251791 6 6 0 0.074951 -2.311039 -0.106366 7 1 0 0.018250 -3.371813 -0.320325 8 8 0 -1.115905 -1.771586 0.352687 9 8 0 1.115905 -1.652205 -0.251791 10 1 0 -1.132602 -0.813924 0.151360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6842371 1.4576730 1.1960210 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 213.8170174051 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903317. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.380363551 A.U. after 13 cycles Convg = 0.6625D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009390362 -0.014715999 0.009772544 2 1 -0.000822314 0.006889892 0.004614273 3 8 -0.016640498 0.002148258 -0.021981057 4 1 0.009662082 -0.006521731 0.010527691 5 8 0.007005616 0.006689780 -0.000803311 6 6 -0.012384297 0.015264027 0.003725695 7 1 -0.001320636 -0.006497633 0.005047278 8 8 0.024324694 -0.003554821 -0.012663356 9 8 -0.006125216 -0.006850934 -0.003166001 10 1 -0.013089794 0.007149160 0.004926245 ------------------------------------------------------------------- Cartesian Forces: Max 0.024324694 RMS 0.010248794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015917305 RMS 0.006259355 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.90D-02 DEPred=-1.68D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D-01 1.1864D+00 Trust test= 1.13D+00 RLast= 3.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.00797 0.01417 0.01884 0.01928 Eigenvalues --- 0.02073 0.02464 0.02622 0.02893 0.04893 Eigenvalues --- 0.06973 0.14966 0.16000 0.16485 0.19485 Eigenvalues --- 0.22241 0.36818 0.37230 0.37981 0.40224 Eigenvalues --- 0.52482 0.55139 0.77631 0.79460 RFO step: Lambda=-7.47488871D-03 EMin= 4.80473853D-03 Quartic linear search produced a step of 0.72270. Iteration 1 RMS(Cart)= 0.08888270 RMS(Int)= 0.02213372 Iteration 2 RMS(Cart)= 0.02406845 RMS(Int)= 0.00393819 Iteration 3 RMS(Cart)= 0.00058864 RMS(Int)= 0.00390578 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00390578 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00390578 ClnCor: largest displacement from symmetrization is 2.02D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04775 0.00363 0.01860 -0.00267 0.01593 2.06368 R2 2.61840 -0.01592 -0.05960 -0.00392 -0.06346 2.55494 R3 2.34417 -0.00959 -0.02413 0.00319 -0.02097 2.32320 R4 1.84954 0.00652 0.02479 -0.00462 0.02014 1.86969 R5 4.72227 -0.00492 -0.05804 -0.16751 -0.22389 4.49838 R6 4.72227 -0.00492 -0.05804 -0.16559 -0.22389 4.49838 R7 2.04775 0.00363 0.01860 -0.00267 0.01593 2.06368 R8 2.61840 -0.01592 -0.05960 -0.00393 -0.06346 2.55494 R9 2.34417 -0.00959 -0.02413 0.00312 -0.02097 2.32320 R10 1.84954 0.00652 0.02479 -0.00453 0.02014 1.86969 A1 1.98402 -0.00840 -0.08360 0.00489 -0.07604 1.90798 A2 2.14204 0.00427 0.03060 0.00189 0.03519 2.17723 A3 2.15709 0.00413 0.05297 -0.00674 0.04083 2.19791 A4 1.90441 0.00419 0.00517 0.07387 0.07117 1.97558 A5 2.10695 -0.00113 0.00581 0.02241 0.01803 2.12498 A6 1.98402 -0.00840 -0.08360 0.00544 -0.07604 1.90798 A7 2.14204 0.00427 0.03060 0.00242 0.03519 2.17723 A8 2.15709 0.00413 0.05297 -0.00780 0.04083 2.19791 A9 1.90441 0.00419 0.00517 0.07191 0.07117 1.97558 A10 2.10695 -0.00113 0.00581 0.01995 0.01803 2.12498 A11 3.12929 -0.00511 -0.03826 -0.01193 -0.05797 3.07131 A12 3.12929 -0.00511 -0.03826 -0.01330 -0.05797 3.07131 A13 3.19373 -0.00208 -0.05517 -0.11119 -0.16081 3.03292 A14 3.08945 0.00208 0.05517 0.08593 0.16081 3.25027 D1 -2.70682 -0.00501 -0.07920 -0.18197 -0.26384 -2.97067 D2 0.44432 -0.00540 -0.07156 -0.18726 -0.26191 0.18241 D3 3.08617 0.00268 0.03504 0.04525 0.08275 -3.11426 D4 -0.06582 0.00304 0.02679 0.05102 0.07996 0.01414 D5 -0.67253 0.00384 0.06116 0.18675 0.25348 -0.41905 D6 -0.67253 0.00384 0.06116 0.18777 0.25348 -0.41905 D7 -2.70682 -0.00501 -0.07920 -0.16444 -0.26384 -2.97067 D8 0.44432 -0.00540 -0.07156 -0.17027 -0.26191 0.18241 D9 3.08617 0.00268 0.03504 0.05292 0.08275 -3.11426 D10 -0.06582 0.00304 0.02679 0.05928 0.07996 0.01414 Item Value Threshold Converged? Maximum Force 0.015917 0.000450 NO RMS Force 0.006259 0.000300 NO Maximum Displacement 0.328113 0.001800 NO RMS Displacement 0.110955 0.001200 NO Predicted change in Energy=-1.161002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299201 0.287660 -0.053039 2 1 0 0.607778 1.074003 -0.363155 3 8 0 2.417318 0.850915 0.457353 4 1 0 3.144950 0.199218 0.614671 5 8 0 1.077103 -0.917827 -0.147165 6 6 0 4.594273 -2.651078 0.797127 7 1 0 5.338393 -3.447066 0.869660 8 8 0 3.355737 -3.192291 0.829650 9 8 0 4.855971 -1.452840 0.712716 10 1 0 2.640994 -2.542953 0.614225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092050 0.000000 3 O 1.352013 1.999359 0.000000 4 H 1.964802 2.856332 0.989397 0.000000 5 O 1.229385 2.057742 2.300014 2.470662 0.000000 6 C 4.496273 5.578049 4.137456 3.202814 4.033154 7 H 5.578049 6.658725 5.212996 4.262817 5.058614 8 O 4.137456 5.212996 4.167343 3.404846 3.364450 9 O 4.033154 5.058614 3.364450 2.380442 3.912222 10 H 3.202814 4.262817 3.404846 2.788095 2.380442 6 7 8 9 10 6 C 0.000000 7 H 1.092050 0.000000 8 O 1.352013 1.999359 0.000000 9 O 1.229385 2.057742 2.300014 0.000000 10 H 1.964802 2.856332 0.989397 2.470662 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093702 2.246183 -0.067534 2 1 0 -0.025337 3.329266 -0.189308 3 8 0 1.132429 1.749083 0.210739 4 1 0 1.168153 0.760780 0.180956 5 8 0 -1.132429 1.594984 -0.159044 6 6 0 0.093702 -2.246183 -0.067534 7 1 0 0.025337 -3.329266 -0.189308 8 8 0 -1.132429 -1.749083 0.210739 9 8 0 1.132429 -1.594984 -0.159044 10 1 0 -1.168153 -0.760780 0.180956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7778804 1.5486238 1.2360883 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 217.1048971155 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903317. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.391505635 A.U. after 14 cycles Convg = 0.3900D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002601192 0.008554833 0.000974719 2 1 -0.001382949 -0.001809826 0.000985473 3 8 0.007274034 -0.000599154 -0.002681043 4 1 0.002402701 -0.000934553 0.002952104 5 8 0.003847402 -0.011502853 0.000140172 6 6 0.001799550 -0.008408096 0.002639507 7 1 0.000868472 0.001903999 0.001334061 8 8 -0.005450910 0.000265439 -0.005538562 9 8 -0.003349190 0.011411657 -0.002386374 10 1 -0.003407917 0.001118554 0.001579942 ------------------------------------------------------------------- Cartesian Forces: Max 0.011502853 RMS 0.004546194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008474900 RMS 0.003137267 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.11D-02 DEPred=-1.16D-02 R= 9.60D-01 SS= 1.41D+00 RLast= 7.93D-01 DXNew= 8.4853D-01 2.3784D+00 Trust test= 9.60D-01 RLast= 7.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00889 0.01261 0.01614 0.01919 Eigenvalues --- 0.02101 0.02545 0.02698 0.02912 0.04878 Eigenvalues --- 0.07135 0.16000 0.16388 0.16685 0.19590 Eigenvalues --- 0.22364 0.37230 0.37273 0.40241 0.40254 Eigenvalues --- 0.52472 0.55831 0.77652 0.83170 RFO step: Lambda=-4.66750594D-03 EMin= 4.71448474D-03 Quartic linear search produced a step of 0.34044. Iteration 1 RMS(Cart)= 0.09611139 RMS(Int)= 0.03046869 Iteration 2 RMS(Cart)= 0.03541221 RMS(Int)= 0.00329230 Iteration 3 RMS(Cart)= 0.00007732 RMS(Int)= 0.00329212 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00329212 ClnCor: largest displacement from symmetrization is 7.97D-03 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06368 -0.00071 0.00542 -0.00234 0.00308 2.06676 R2 2.55494 0.00446 -0.02161 0.01588 -0.00552 2.54941 R3 2.32320 0.00847 -0.00714 0.01315 0.00611 2.32931 R4 1.86969 -0.00296 0.00686 -0.00641 0.00057 1.87026 R5 4.49838 -0.00570 -0.07622 -0.24088 -0.31865 4.17973 R6 4.49838 -0.00570 -0.07622 -0.24264 -0.31865 4.17973 R7 2.06368 -0.00071 0.00542 -0.00234 0.00308 2.06676 R8 2.55494 0.00446 -0.02161 0.01583 -0.00552 2.54941 R9 2.32320 0.00847 -0.00714 0.01317 0.00611 2.32931 R10 1.86969 -0.00296 0.00686 -0.00649 0.00057 1.87026 A1 1.90798 0.00189 -0.02589 0.01302 -0.01109 1.89689 A2 2.17723 -0.00198 0.01198 -0.02026 -0.00650 2.17072 A3 2.19791 0.00010 0.01390 0.00738 0.01766 2.21557 A4 1.97558 -0.00040 0.02423 -0.00279 0.01577 1.99135 A5 2.12498 0.00273 0.00614 0.03015 0.03164 2.15662 A6 1.90798 0.00189 -0.02589 0.01298 -0.01109 1.89689 A7 2.17723 -0.00198 0.01198 -0.02029 -0.00650 2.17072 A8 2.19791 0.00010 0.01390 0.00745 0.01766 2.21557 A9 1.97558 -0.00040 0.02423 -0.00309 0.01577 1.99135 A10 2.12498 0.00273 0.00614 0.03087 0.03164 2.15662 A11 3.07131 -0.00201 -0.01974 -0.00491 -0.03094 3.04037 A12 3.07131 -0.00201 -0.01974 -0.00328 -0.03094 3.04037 A13 3.03292 -0.00022 -0.05475 0.02957 -0.02298 3.00994 A14 3.25027 0.00022 0.05475 -0.01956 0.02298 3.27325 D1 -2.97067 -0.00157 -0.08982 -0.05485 -0.14798 -3.11865 D2 0.18241 -0.00201 -0.08917 -0.06832 -0.16054 0.02187 D3 -3.11426 0.00112 0.02817 0.01384 0.03715 -3.07711 D4 0.01414 0.00165 0.02722 0.02956 0.05157 0.06571 D5 -0.41905 0.00202 0.08629 0.11901 0.19949 -0.21956 D6 -0.41905 0.00202 0.08629 0.11878 0.19949 -0.21956 D7 -2.97067 -0.00157 -0.08982 -0.06229 -0.14798 -3.11865 D8 0.18241 -0.00201 -0.08917 -0.07563 -0.16054 0.02187 D9 -3.11426 0.00112 0.02817 0.01100 0.03715 -3.07711 D10 0.01414 0.00165 0.02722 0.02656 0.05157 0.06571 Item Value Threshold Converged? Maximum Force 0.008475 0.000450 NO RMS Force 0.003137 0.000300 NO Maximum Displacement 0.252734 0.001800 NO RMS Displacement 0.116660 0.001200 NO Predicted change in Energy=-3.899249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350486 0.227093 -0.013718 2 1 0 0.621539 1.004764 -0.258676 3 8 0 2.506173 0.818287 0.353602 4 1 0 3.232535 0.183304 0.574291 5 8 0 1.123943 -0.983014 -0.074212 6 6 0 4.532230 -2.588541 0.806313 7 1 0 5.283003 -3.370208 0.952869 8 8 0 3.319559 -3.169305 0.695909 9 8 0 4.783838 -1.383022 0.753800 10 1 0 2.578928 -2.531710 0.539549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093682 0.000000 3 O 1.349091 1.990353 0.000000 4 H 1.972252 2.861106 0.989701 0.000000 5 O 1.232615 2.058567 2.310470 2.495399 0.000000 6 C 4.327093 5.416599 3.989528 3.070207 3.869038 7 H 5.416599 6.506724 5.060967 4.120095 4.904219 8 O 3.989528 5.060967 4.084074 3.355943 3.192754 9 O 3.869038 4.904219 3.192754 2.211819 3.773651 10 H 3.070207 4.120095 3.355943 2.792796 2.211819 6 7 8 9 10 6 C 0.000000 7 H 1.093682 0.000000 8 O 1.349091 1.990353 0.000000 9 O 1.232615 2.058567 2.310470 0.000000 10 H 1.972252 2.861106 0.989701 2.495399 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109768 2.160760 -0.029346 2 1 0 -0.070935 3.252589 -0.079782 3 8 0 1.147357 1.689227 0.102337 4 1 0 1.207180 0.701886 0.135309 5 8 0 -1.147357 1.497893 -0.087268 6 6 0 0.109768 -2.160760 -0.029346 7 1 0 0.070935 -3.252589 -0.079782 8 8 0 -1.147357 -1.689227 0.102337 9 8 0 1.147357 -1.497893 -0.087268 10 1 0 -1.207180 -0.701886 0.135309 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7378117 1.6952855 1.3130501 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 220.1641533227 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903317. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.396757695 A.U. after 13 cycles Convg = 0.1857D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003845755 0.009785515 -0.001733646 2 1 -0.000895660 -0.003133965 -0.000170481 3 8 0.004568394 -0.002108977 0.001961041 4 1 0.004541198 -0.002697609 -0.000593982 5 8 0.005788433 -0.009303448 0.003092637 6 6 0.004049800 -0.009822865 0.000813702 7 1 0.000937478 0.003126311 -0.000018054 8 8 -0.004932338 0.002175595 -0.000320193 9 8 -0.006392529 0.009414026 -0.000369052 10 1 -0.003819021 0.002565418 -0.002661973 ------------------------------------------------------------------- Cartesian Forces: Max 0.009822865 RMS 0.004555182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006403919 RMS 0.002752800 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.25D-03 DEPred=-3.90D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 6.27D-01 DXNew= 1.4270D+00 1.8799D+00 Trust test= 1.35D+00 RLast= 6.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00545 0.01119 0.01723 0.01940 Eigenvalues --- 0.02119 0.02614 0.02916 0.03451 0.05200 Eigenvalues --- 0.07215 0.16000 0.16178 0.16613 0.19662 Eigenvalues --- 0.24188 0.37230 0.37340 0.39766 0.40266 Eigenvalues --- 0.52603 0.55749 0.77573 0.81164 RFO step: Lambda=-7.95489762D-03 EMin= 2.37896924D-03 Quartic linear search produced a step of 1.99640. Iteration 1 RMS(Cart)= 0.14868585 RMS(Int)= 0.20249900 Iteration 2 RMS(Cart)= 0.08799927 RMS(Int)= 0.14987016 Iteration 3 RMS(Cart)= 0.05392686 RMS(Int)= 0.10183941 Iteration 4 RMS(Cart)= 0.05407051 RMS(Int)= 0.05457638 Iteration 5 RMS(Cart)= 0.05406258 RMS(Int)= 0.01667730 Iteration 6 RMS(Cart)= 0.00411273 RMS(Int)= 0.01626614 Iteration 7 RMS(Cart)= 0.00005169 RMS(Int)= 0.01626612 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.01626612 ClnCor: largest displacement from symmetrization is 1.70D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06676 -0.00159 0.00616 -0.00299 0.00317 2.06993 R2 2.54941 0.00310 -0.01103 -0.00768 -0.02001 2.52941 R3 2.32931 0.00530 0.01219 0.00110 0.01362 2.34293 R4 1.87026 -0.00144 0.00115 0.00428 0.00657 1.87683 R5 4.17973 -0.00640 -0.63615 -0.35258 -0.98992 3.18981 R6 4.17973 -0.00640 -0.63615 -0.35431 -0.98992 3.18981 R7 2.06676 -0.00159 0.00616 -0.00299 0.00317 2.06993 R8 2.54941 0.00310 -0.01103 -0.00777 -0.02001 2.52941 R9 2.32931 0.00530 0.01219 0.00111 0.01362 2.34293 R10 1.87026 -0.00144 0.00115 0.00420 0.00657 1.87683 A1 1.89689 0.00434 -0.02215 0.02121 0.00656 1.90344 A2 2.17072 -0.00153 -0.01298 -0.00569 -0.01132 2.15941 A3 2.21557 -0.00281 0.03525 -0.01551 0.00474 2.22031 A4 1.99135 -0.00025 0.03148 0.00341 0.01080 2.00215 A5 2.15662 0.00381 0.06316 0.03675 0.08227 2.23889 A6 1.89689 0.00434 -0.02215 0.02119 0.00656 1.90344 A7 2.17072 -0.00153 -0.01298 -0.00570 -0.01132 2.15941 A8 2.21557 -0.00281 0.03525 -0.01547 0.00474 2.22031 A9 1.99135 -0.00025 0.03148 0.00303 0.01080 2.00215 A10 2.15662 0.00381 0.06316 0.03767 0.08227 2.23889 A11 3.04037 -0.00057 -0.06177 -0.01572 -0.09569 2.94468 A12 3.04037 -0.00057 -0.06177 -0.01445 -0.09569 2.94468 A13 3.00994 0.00103 -0.04589 0.12156 0.08314 3.09308 A14 3.27325 -0.00103 0.04589 -0.09666 -0.08314 3.19011 D1 -3.11865 0.00010 -0.29543 0.05682 -0.25990 2.90464 D2 0.02187 0.00021 -0.32051 0.07375 -0.26554 -0.24367 D3 -3.07711 0.00022 0.07416 0.01469 0.06333 -3.01378 D4 0.06571 0.00009 0.10296 -0.00475 0.06973 0.13544 D5 -0.21956 0.00064 0.39826 -0.00177 0.35726 0.13771 D6 -0.21956 0.00064 0.39826 -0.00179 0.35726 0.13771 D7 -3.11865 0.00010 -0.29543 0.03806 -0.25990 2.90464 D8 0.02187 0.00021 -0.32051 0.05545 -0.26554 -0.24367 D9 -3.07711 0.00022 0.07416 0.00682 0.06333 -3.01378 D10 0.06571 0.00009 0.10296 -0.01315 0.06973 0.13544 Item Value Threshold Converged? Maximum Force 0.006404 0.000450 NO RMS Force 0.002753 0.000300 NO Maximum Displacement 0.563454 0.001800 NO RMS Displacement 0.326447 0.001200 NO Predicted change in Energy=-1.031250D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523246 0.035648 0.092602 2 1 0 0.727125 0.786102 0.039491 3 8 0 2.705490 0.657743 0.175604 4 1 0 3.464452 0.073720 0.438837 5 8 0 1.319335 -1.187065 0.068984 6 6 0 4.334045 -2.392443 0.814623 7 1 0 5.065182 -3.131002 1.160714 8 8 0 3.216796 -3.026435 0.438590 9 8 0 4.549789 -1.171896 0.784889 10 1 0 2.427784 -2.436911 0.310834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095358 0.000000 3 O 1.338504 1.987191 0.000000 4 H 1.972210 2.856558 0.993176 0.000000 5 O 1.239824 2.060332 2.310002 2.515531 0.000000 6 C 3.783852 4.869687 3.516273 2.641849 3.331275 7 H 4.869687 5.951435 4.570906 3.654269 4.359143 8 O 3.516273 4.570906 3.728775 3.110031 2.668379 9 O 3.331275 4.359143 2.668379 1.687977 3.308864 10 H 2.641849 3.654269 3.110031 2.719253 1.687977 6 7 8 9 10 6 C 0.000000 7 H 1.095358 0.000000 8 O 1.338504 1.987191 0.000000 9 O 1.239824 2.060332 2.310002 0.000000 10 H 1.972210 2.856558 0.993176 2.515531 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118018 1.888241 0.056287 2 1 0 -0.121094 2.973252 0.206456 3 8 0 1.145010 1.471357 -0.093906 4 1 0 1.268883 0.488386 -0.024467 5 8 0 -1.145010 1.194193 0.028942 6 6 0 0.118018 -1.888241 0.056287 7 1 0 0.121094 -2.973252 0.206456 8 8 0 -1.145010 -1.471357 -0.093906 9 8 0 1.145010 -1.194193 0.028942 10 1 0 -1.268883 -0.488386 -0.024467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7596719 2.3031220 1.6502965 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.1467749299 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405403019 A.U. after 14 cycles Convg = 0.5599D-08 -V/T = 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001669708 0.015551755 -0.002242859 2 1 -0.001551427 -0.005636281 -0.002975781 3 8 -0.008503626 0.005544284 0.005246426 4 1 0.011407907 -0.009927872 -0.003761498 5 8 -0.000133458 -0.005684696 0.003640035 6 6 0.002193632 -0.015647657 -0.000119267 7 1 0.002758961 0.005415246 -0.002468420 8 8 0.005397669 -0.004975751 0.008756872 9 8 -0.001318214 0.005950419 0.002904869 10 1 -0.008581735 0.009410552 -0.008980377 ------------------------------------------------------------------- Cartesian Forces: Max 0.015647657 RMS 0.006888233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013827561 RMS 0.004688814 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.65D-03 DEPred=-1.03D-02 R= 8.38D-01 SS= 1.41D+00 RLast= 1.60D+00 DXNew= 2.4000D+00 4.7968D+00 Trust test= 8.38D-01 RLast= 1.60D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00520 0.00776 0.01199 0.01679 0.01931 Eigenvalues --- 0.02171 0.02604 0.02957 0.03699 0.05024 Eigenvalues --- 0.07355 0.15492 0.16000 0.16735 0.19470 Eigenvalues --- 0.23684 0.37230 0.37282 0.39776 0.40070 Eigenvalues --- 0.52750 0.58314 0.77008 0.80721 RFO step: Lambda=-3.11102839D-03 EMin= 5.19816764D-03 Quartic linear search produced a step of -0.10341. Iteration 1 RMS(Cart)= 0.05376389 RMS(Int)= 0.00285790 Iteration 2 RMS(Cart)= 0.00358130 RMS(Int)= 0.00103595 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00103594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103594 ClnCor: largest displacement from symmetrization is 2.49D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06993 -0.00259 -0.00033 -0.00486 -0.00519 2.06474 R2 2.52941 0.00068 0.00207 0.00220 0.00437 2.53377 R3 2.34293 0.00546 -0.00141 0.00934 0.00785 2.35078 R4 1.87683 0.01383 -0.00068 0.02042 0.01982 1.89665 R5 3.18981 0.00015 0.10237 -0.10253 0.00215 3.19197 R6 3.18981 0.00015 0.10237 -0.09924 0.00215 3.19197 R7 2.06993 -0.00259 -0.00033 -0.00486 -0.00519 2.06474 R8 2.52941 0.00068 0.00207 0.00220 0.00437 2.53377 R9 2.34293 0.00546 -0.00141 0.00926 0.00785 2.35078 R10 1.87683 0.01383 -0.00068 0.02055 0.01982 1.89665 A1 1.90344 0.00799 -0.00068 0.03520 0.03438 1.93782 A2 2.15941 -0.00304 0.00117 -0.01849 -0.01741 2.14199 A3 2.22031 -0.00495 -0.00049 -0.01685 -0.01734 2.20298 A4 2.00215 0.00110 -0.00112 -0.00493 -0.00584 1.99631 A5 2.23889 0.00175 -0.00851 0.00719 -0.00327 2.23562 A6 1.90344 0.00799 -0.00068 0.03547 0.03438 1.93782 A7 2.15941 -0.00304 0.00117 -0.01825 -0.01741 2.14199 A8 2.22031 -0.00495 -0.00049 -0.01736 -0.01734 2.20298 A9 2.00215 0.00110 -0.00112 -0.00526 -0.00584 1.99631 A10 2.23889 0.00175 -0.00851 0.00587 -0.00327 2.23562 A11 2.94468 0.00245 0.00990 0.01440 0.02445 2.96913 A12 2.94468 0.00245 0.00990 0.01052 0.02445 2.96913 A13 3.09308 0.00263 -0.00860 0.17652 0.16460 3.25768 A14 3.19011 -0.00263 0.00860 -0.14198 -0.16460 3.02551 D1 2.90464 0.00377 0.02688 0.06081 0.08951 2.99415 D2 -0.24367 0.00338 0.02746 0.03771 0.06662 -0.17705 D3 -3.01378 -0.00157 -0.00655 -0.02668 -0.04120 -3.05499 D4 0.13544 -0.00116 -0.00721 -0.00062 -0.01598 0.11946 D5 0.13771 -0.00116 -0.03695 0.02903 -0.01224 0.12546 D6 0.13771 -0.00116 -0.03695 0.03302 -0.01224 0.12546 D7 2.90464 0.00377 0.02688 0.03212 0.08951 2.99415 D8 -0.24367 0.00338 0.02746 0.00953 0.06662 -0.17705 D9 -3.01378 -0.00157 -0.00655 -0.03721 -0.04120 -3.05499 D10 0.13544 -0.00116 -0.00721 -0.01172 -0.01598 0.11946 Item Value Threshold Converged? Maximum Force 0.013828 0.000450 NO RMS Force 0.004689 0.000300 NO Maximum Displacement 0.178769 0.001800 NO RMS Displacement 0.055776 0.001200 NO Predicted change in Energy=-1.862533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513894 0.052559 0.120737 2 1 0 0.700446 0.781448 0.091965 3 8 0 2.705718 0.663819 0.181552 4 1 0 3.480143 0.046455 0.344237 5 8 0 1.319165 -1.174973 0.068523 6 6 0 4.330355 -2.406966 0.845290 7 1 0 5.067292 -3.121850 1.219013 8 8 0 3.213974 -3.032036 0.444336 9 8 0 4.549931 -1.183982 0.785479 10 1 0 2.453965 -2.417310 0.216657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092613 0.000000 3 O 1.340814 2.010716 0.000000 4 H 1.978920 2.886273 1.003662 0.000000 5 O 1.243978 2.052059 2.305745 2.497544 0.000000 6 C 3.808765 4.889757 3.536907 2.644464 3.344912 7 H 4.889757 5.964505 4.580900 3.649990 4.377489 8 O 3.536907 4.580900 3.739882 3.091596 2.679592 9 O 3.344912 4.377489 2.679592 1.689117 3.309374 10 H 2.644464 3.649990 3.091596 2.671976 1.689117 6 7 8 9 10 6 C 0.000000 7 H 1.092613 0.000000 8 O 1.340814 2.010716 0.000000 9 O 1.243978 2.052059 2.305745 0.000000 10 H 1.978920 2.886273 1.003662 2.497544 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606955 1.805070 0.078538 2 1 0 0.982712 2.815689 0.255344 3 8 0 1.616473 0.940050 -0.095801 4 1 0 1.335790 -0.022990 -0.129114 5 8 0 -0.606955 1.539349 0.021119 6 6 0 -0.606955 -1.805070 0.078538 7 1 0 -0.982712 -2.815689 0.255344 8 8 0 -1.616473 -0.940050 -0.095801 9 8 0 0.606955 -1.539349 0.021119 10 1 0 -1.335790 0.022990 -0.129114 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7784191 2.2786231 1.6407843 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 232.5827771727 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407563521 A.U. after 14 cycles Convg = 0.2706D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003321965 0.006554793 -0.004153880 2 1 0.000357937 -0.002040646 -0.000529474 3 8 -0.007299289 0.001986460 0.003236371 4 1 0.004470148 -0.005061099 -0.000398100 5 8 0.000337371 -0.002974573 0.002170935 6 6 -0.001369746 -0.006912139 -0.004647753 7 1 -0.000065936 0.001987197 -0.000787020 8 8 0.005215598 -0.001605048 0.006158012 9 8 -0.001171241 0.003127209 0.001588590 10 1 -0.003796806 0.004937847 -0.002637682 ------------------------------------------------------------------- Cartesian Forces: Max 0.007299289 RMS 0.003678389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005533678 RMS 0.002138015 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.16D-03 DEPred=-1.86D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 4.0363D+00 8.9579D-01 Trust test= 1.16D+00 RLast= 2.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.00876 0.01155 0.01809 0.01923 Eigenvalues --- 0.02128 0.02429 0.02942 0.03079 0.04977 Eigenvalues --- 0.07279 0.14556 0.15997 0.16496 0.19318 Eigenvalues --- 0.22926 0.36904 0.37230 0.40066 0.41014 Eigenvalues --- 0.52629 0.52660 0.77024 0.80295 RFO step: Lambda=-3.03155024D-03 EMin= 5.71629718D-03 Quartic linear search produced a step of 0.17753. Iteration 1 RMS(Cart)= 0.13472937 RMS(Int)= 0.01063448 Iteration 2 RMS(Cart)= 0.01367558 RMS(Int)= 0.00340239 Iteration 3 RMS(Cart)= 0.00003948 RMS(Int)= 0.00340217 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00340217 ClnCor: largest displacement from symmetrization is 6.59D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 -0.00161 -0.00092 -0.00600 -0.00692 2.05782 R2 2.53377 -0.00397 0.00078 -0.01280 -0.01160 2.52217 R3 2.35078 0.00213 0.00139 0.00730 0.00901 2.35979 R4 1.89665 0.00553 0.00352 0.02529 0.02894 1.92558 R5 3.19197 -0.00097 0.00038 -0.05209 -0.04943 3.14254 R6 3.19197 -0.00097 0.00038 -0.04796 -0.04943 3.14254 R7 2.06474 -0.00161 -0.00092 -0.00600 -0.00692 2.05782 R8 2.53377 -0.00397 0.00078 -0.01256 -0.01160 2.52217 R9 2.35078 0.00213 0.00139 0.00731 0.00901 2.35979 R10 1.89665 0.00553 0.00352 0.02551 0.02894 1.92558 A1 1.93782 0.00168 0.00610 0.02274 0.03023 1.96805 A2 2.14199 -0.00102 -0.00309 -0.01489 -0.01656 2.12543 A3 2.20298 -0.00061 -0.00308 -0.00636 -0.01351 2.18947 A4 1.99631 -0.00053 -0.00104 -0.00944 -0.01622 1.98009 A5 2.23562 0.00063 -0.00058 -0.00058 -0.01001 2.22561 A6 1.93782 0.00168 0.00610 0.02193 0.03023 1.96805 A7 2.14199 -0.00102 -0.00309 -0.01548 -0.01656 2.12543 A8 2.20298 -0.00061 -0.00308 -0.00498 -0.01351 2.18947 A9 1.99631 -0.00053 -0.00104 -0.00419 -0.01622 1.98009 A10 2.23562 0.00063 -0.00058 -0.00061 -0.01001 2.22561 A11 2.96913 0.00108 0.00434 0.05970 0.05823 3.02736 A12 2.96913 0.00108 0.00434 0.05684 0.05823 3.02736 A13 3.25768 -0.00162 0.02922 -0.20206 -0.16591 3.09176 A14 3.02551 0.00162 -0.02922 0.11129 0.16591 3.19142 D1 2.99415 0.00094 0.01589 0.05923 0.07358 3.06773 D2 -0.17705 0.00275 0.01183 0.11526 0.12643 -0.05063 D3 -3.05499 -0.00004 -0.00731 -0.01572 0.00179 -3.05319 D4 0.11946 -0.00208 -0.00284 -0.07848 -0.05627 0.06320 D5 0.12546 -0.00135 -0.00217 -0.16691 -0.15334 -0.02788 D6 0.12546 -0.00135 -0.00217 -0.17806 -0.15334 -0.02788 D7 2.99415 0.00094 0.01589 0.13335 0.07358 3.06773 D8 -0.17705 0.00275 0.01183 0.18873 0.12643 -0.05063 D9 -3.05499 -0.00004 -0.00731 0.01210 0.00179 -3.05319 D10 0.11946 -0.00208 -0.00284 -0.04996 -0.05627 0.06320 Item Value Threshold Converged? Maximum Force 0.005534 0.000450 NO RMS Force 0.002138 0.000300 NO Maximum Displacement 0.359366 0.001800 NO RMS Displacement 0.132756 0.001200 NO Predicted change in Energy=-1.584223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517467 0.068055 0.060356 2 1 0 0.707505 0.778434 -0.098204 3 8 0 2.688872 0.664002 0.292762 4 1 0 3.440104 0.010777 0.510150 5 8 0 1.323103 -1.165362 0.043725 6 6 0 4.352339 -2.427140 0.790441 7 1 0 5.141223 -3.133661 1.044034 8 8 0 3.182293 -3.023336 0.551910 9 8 0 4.556665 -1.195547 0.762161 10 1 0 2.420828 -2.368238 0.380661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088953 0.000000 3 O 1.334674 2.022811 0.000000 4 H 1.975380 2.902841 1.018975 0.000000 5 O 1.248748 2.043880 2.296501 2.466282 0.000000 6 C 3.846495 4.934594 3.545415 2.618048 3.365404 7 H 4.934594 6.022213 4.582650 3.614738 4.410540 8 O 3.545415 4.582650 3.729220 3.045333 2.677109 9 O 3.365404 4.410540 2.677109 1.662960 3.312550 10 H 2.618048 3.614738 3.045333 2.591410 1.662960 6 7 8 9 10 6 C 0.000000 7 H 1.088953 0.000000 8 O 1.334674 2.022811 0.000000 9 O 1.248748 2.043880 2.296501 0.000000 10 H 1.975380 2.902841 1.018975 2.466282 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118626 1.919586 0.005835 2 1 0 -0.182094 3.005595 0.054546 3 8 0 1.140004 1.475520 0.002696 4 1 0 1.211553 0.459336 0.026345 5 8 0 -1.140004 1.201514 -0.017184 6 6 0 0.118626 -1.919586 0.005835 7 1 0 0.182094 -3.005595 0.054546 8 8 0 -1.140004 -1.475520 0.002696 9 8 0 1.140004 -1.201514 -0.017184 10 1 0 -1.211553 -0.459336 0.026345 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8507752 2.2655936 1.6333644 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 232.6394252465 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408714634 A.U. after 14 cycles Convg = 0.2036D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001824626 -0.002346626 0.002830716 2 1 0.000916750 0.001177796 -0.001936376 3 8 -0.000892570 -0.001452826 0.002233736 4 1 0.000852310 0.001284892 -0.003330736 5 8 0.000150805 -0.000868387 0.000924751 6 6 -0.002808524 0.002526724 0.001605217 7 1 -0.000033677 -0.001339439 -0.002044983 8 8 -0.000109053 0.001636169 0.002282109 9 8 -0.000512176 0.000934534 0.000704502 10 1 0.000611510 -0.001552839 -0.003268934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003330736 RMS 0.001747879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002710400 RMS 0.001466198 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.15D-03 DEPred=-1.58D-03 R= 7.27D-01 SS= 1.41D+00 RLast= 4.11D-01 DXNew= 4.0363D+00 1.2316D+00 Trust test= 7.27D-01 RLast= 4.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.00793 0.00952 0.01814 0.01893 Eigenvalues --- 0.02101 0.02329 0.02893 0.03629 0.05050 Eigenvalues --- 0.07105 0.15600 0.15998 0.16383 0.19513 Eigenvalues --- 0.24555 0.36826 0.37230 0.40080 0.40345 Eigenvalues --- 0.52534 0.52633 0.77047 0.79891 RFO step: Lambda=-1.56496684D-03 EMin= 6.48162923D-03 Quartic linear search produced a step of -0.17412. Iteration 1 RMS(Cart)= 0.05753815 RMS(Int)= 0.00139073 Iteration 2 RMS(Cart)= 0.00159496 RMS(Int)= 0.00037957 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00037957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037957 ClnCor: largest displacement from symmetrization is 2.01D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05782 0.00037 0.00120 -0.00321 -0.00200 2.05582 R2 2.52217 -0.00112 0.00202 -0.01536 -0.01340 2.50877 R3 2.35979 -0.00003 -0.00157 0.00872 0.00708 2.36688 R4 1.92558 -0.00271 -0.00504 0.02142 0.01640 1.94198 R5 3.14254 -0.00184 0.00861 -0.19823 -0.19305 2.94949 R6 3.14254 -0.00184 0.00861 -0.20570 -0.19305 2.94949 R7 2.05782 0.00037 0.00120 -0.00321 -0.00200 2.05582 R8 2.52217 -0.00112 0.00202 -0.01562 -0.01340 2.50877 R9 2.35979 -0.00003 -0.00157 0.00878 0.00708 2.36688 R10 1.92558 -0.00271 -0.00504 0.02113 0.01640 1.94198 A1 1.96805 -0.00233 -0.00526 0.00786 0.00218 1.97023 A2 2.12543 0.00025 0.00288 -0.01313 -0.01066 2.11477 A3 2.18947 0.00212 0.00235 0.00604 0.00847 2.19794 A4 1.98009 0.00035 0.00282 0.00795 0.01137 1.99147 A5 2.22561 -0.00073 0.00174 0.00494 0.01035 2.23597 A6 1.96805 -0.00233 -0.00526 0.00808 0.00218 1.97023 A7 2.12543 0.00025 0.00288 -0.01286 -0.01066 2.11477 A8 2.18947 0.00212 0.00235 0.00556 0.00847 2.19794 A9 1.98009 0.00035 0.00282 0.00482 0.01137 1.99147 A10 2.22561 -0.00073 0.00174 0.00647 0.01035 2.23597 A11 3.02736 -0.00170 -0.01014 -0.02041 -0.02990 2.99746 A12 3.02736 -0.00170 -0.01014 -0.01325 -0.02990 2.99746 A13 3.09176 0.00184 0.02889 0.06865 0.09582 3.18759 A14 3.19142 -0.00184 -0.02889 -0.04305 -0.09582 3.09560 D1 3.06773 0.00209 -0.01281 0.12463 0.11192 -3.10354 D2 -0.05063 0.00009 -0.02201 0.08698 0.06474 0.01412 D3 -3.05319 -0.00171 -0.00031 -0.03939 -0.04709 -3.10029 D4 0.06320 0.00044 0.00980 0.00174 0.00389 0.06708 D5 -0.02788 -0.00015 0.02670 -0.08716 -0.06492 -0.09279 D6 -0.02788 -0.00015 0.02670 -0.08330 -0.06492 -0.09279 D7 3.06773 0.00209 -0.01281 0.10411 0.11192 -3.10354 D8 -0.05063 0.00009 -0.02201 0.06626 0.06474 0.01412 D9 -3.05319 -0.00171 -0.00031 -0.04679 -0.04709 -3.10029 D10 0.06320 0.00044 0.00980 -0.00544 0.00389 0.06708 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.001466 0.000300 NO Maximum Displacement 0.101228 0.001800 NO RMS Displacement 0.059667 0.001200 NO Predicted change in Energy=-9.314670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550296 0.031191 0.090072 2 1 0 0.740188 0.732273 -0.098925 3 8 0 2.707419 0.633542 0.336477 4 1 0 3.493672 -0.011788 0.482841 5 8 0 1.361360 -1.206028 0.041699 6 6 0 4.310673 -2.388658 0.800574 7 1 0 5.112696 -3.088261 1.026019 8 8 0 3.147551 -2.989912 0.581212 9 8 0 4.523542 -1.155821 0.741039 10 1 0 2.384191 -2.348772 0.331637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087892 0.000000 3 O 1.327584 2.017256 0.000000 4 H 1.983135 2.910970 1.027651 0.000000 5 O 1.252496 2.040255 2.298432 2.483459 0.000000 6 C 3.739006 4.826766 3.452464 2.533369 3.266948 7 H 4.826766 5.914456 4.484712 3.518659 4.310940 8 O 3.452464 4.484712 3.658283 2.999783 2.581432 9 O 3.266948 4.310940 2.581432 1.560804 3.238981 10 H 2.533369 3.518659 2.999783 2.591390 1.560804 6 7 8 9 10 6 C 0.000000 7 H 1.087892 0.000000 8 O 1.327584 2.017256 0.000000 9 O 1.252496 2.040255 2.298432 0.000000 10 H 1.983135 2.910970 1.027651 2.483459 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113857 1.866033 0.014664 2 1 0 -0.184849 2.951445 0.033345 3 8 0 1.140121 1.430343 0.028525 4 1 0 1.229788 0.407979 -0.024376 5 8 0 -1.140121 1.150162 -0.040644 6 6 0 0.113857 -1.866033 0.014664 7 1 0 0.184849 -2.951445 0.033345 8 8 0 -1.140121 -1.430343 0.028525 9 8 0 1.140121 -1.150162 -0.040644 10 1 0 -1.229788 -0.407979 -0.024376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8441917 2.4120430 1.7083790 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.5219624260 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408888209 A.U. after 12 cycles Convg = 0.5692D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001458063 -0.002024130 -0.002768175 2 1 -0.000739834 0.001400261 0.001158679 3 8 -0.001166423 0.001004339 -0.000878989 4 1 -0.001431120 0.000399535 0.001283448 5 8 -0.002146579 0.002034860 0.000197803 6 6 -0.000118293 0.001778891 -0.003272217 7 1 0.000157438 -0.001293656 0.001467069 8 8 0.001411053 -0.001049118 -0.000223930 9 8 0.001827215 -0.001976402 0.001242056 10 1 0.000748480 -0.000274580 0.001794257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003272217 RMS 0.001494900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002447126 RMS 0.001059707 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.74D-04 DEPred=-9.31D-04 R= 1.86D-01 Trust test= 1.86D-01 RLast= 3.78D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.00949 0.01317 0.01724 0.01874 Eigenvalues --- 0.02097 0.02246 0.02884 0.04171 0.05162 Eigenvalues --- 0.07135 0.15259 0.15998 0.16402 0.19466 Eigenvalues --- 0.24334 0.36792 0.37230 0.40024 0.40350 Eigenvalues --- 0.52578 0.52682 0.76936 0.79970 RFO step: Lambda=-1.95525518D-04 EMin= 7.95129132D-03 Quartic linear search produced a step of -0.43550. Iteration 1 RMS(Cart)= 0.03661688 RMS(Int)= 0.00021299 Iteration 2 RMS(Cart)= 0.00021655 RMS(Int)= 0.00009049 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009049 ClnCor: largest displacement from symmetrization is 2.59D-03 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05582 0.00125 0.00087 0.00282 0.00369 2.05951 R2 2.50877 -0.00034 0.00583 -0.00118 0.00466 2.51343 R3 2.36688 -0.00065 -0.00309 -0.00186 -0.00494 2.36194 R4 1.94198 0.00135 -0.00714 -0.00386 -0.01100 1.93098 R5 2.94949 0.00245 0.08407 0.05420 0.13746 3.08695 R6 2.94949 0.00245 0.08407 0.05253 0.13746 3.08695 R7 2.05582 0.00125 0.00087 0.00282 0.00369 2.05951 R8 2.50877 -0.00034 0.00583 -0.00123 0.00466 2.51343 R9 2.36688 -0.00065 -0.00309 -0.00184 -0.00494 2.36194 R10 1.94198 0.00135 -0.00714 -0.00392 -0.01100 1.93098 A1 1.97023 -0.00074 -0.00095 -0.01452 -0.01547 1.95476 A2 2.11477 0.00080 0.00464 0.00566 0.01031 2.12508 A3 2.19794 -0.00002 -0.00369 0.00890 0.00541 2.20334 A4 1.99147 0.00033 -0.00495 0.00895 0.00418 1.99564 A5 2.23597 -0.00098 -0.00451 -0.00542 -0.00913 2.22684 A6 1.97023 -0.00074 -0.00095 -0.01449 -0.01547 1.95476 A7 2.11477 0.00080 0.00464 0.00569 0.01031 2.12508 A8 2.19794 -0.00002 -0.00369 0.00883 0.00541 2.20334 A9 1.99147 0.00033 -0.00495 0.00835 0.00418 1.99564 A10 2.23597 -0.00098 -0.00451 -0.00506 -0.00913 2.22684 A11 2.99746 0.00069 0.01302 -0.01346 -0.00026 2.99720 A12 2.99746 0.00069 0.01302 -0.01189 -0.00026 2.99720 A13 3.18759 -0.00134 -0.04173 0.01606 -0.02580 3.16178 A14 3.09560 0.00134 0.04173 -0.01374 0.02580 3.12140 D1 -3.10354 -0.00143 -0.04874 0.02869 -0.02003 -3.12357 D2 0.01412 0.00053 -0.02820 0.03073 0.00248 0.01660 D3 -3.10029 0.00096 0.02051 -0.00965 0.01024 -3.09005 D4 0.06708 -0.00114 -0.00169 -0.01159 -0.01398 0.05310 D5 -0.09279 0.00027 0.02827 -0.02080 0.00710 -0.08570 D6 -0.09279 0.00027 0.02827 -0.02039 0.00710 -0.08570 D7 -3.10354 -0.00143 -0.04874 0.02679 -0.02003 -3.12357 D8 0.01412 0.00053 -0.02820 0.02875 0.00248 0.01660 D9 -3.10029 0.00096 0.02051 -0.01030 0.01024 -3.09005 D10 0.06708 -0.00114 -0.00169 -0.01216 -0.01398 0.05310 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.062206 0.001800 NO RMS Displacement 0.036448 0.001200 NO Predicted change in Energy=-4.855698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528614 0.049645 0.073879 2 1 0 0.727134 0.764559 -0.111308 3 8 0 2.685649 0.653576 0.329936 4 1 0 3.466871 0.015383 0.492841 5 8 0 1.331373 -1.184013 0.036552 6 6 0 4.336844 -2.407935 0.796527 7 1 0 5.129201 -3.121179 1.022839 8 8 0 3.169701 -3.010015 0.586041 9 8 0 4.552517 -1.177651 0.750750 10 1 0 2.403795 -2.374626 0.354083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089846 0.000000 3 O 1.330048 2.010669 0.000000 4 H 1.983317 2.903862 1.021830 0.000000 5 O 1.249884 2.045458 2.301493 2.491405 0.000000 6 C 3.801062 4.890693 3.509558 2.592595 3.332926 7 H 4.890693 5.980254 4.549708 3.589187 4.375942 8 O 3.509558 4.549708 3.704295 3.041387 2.648711 9 O 3.332926 4.375942 2.648711 1.633546 3.299376 10 H 2.592595 3.589187 3.041387 2.619452 1.633546 6 7 8 9 10 6 C 0.000000 7 H 1.089846 0.000000 8 O 1.330048 2.010669 0.000000 9 O 1.249884 2.045458 2.301493 0.000000 10 H 1.983317 2.903862 1.021830 2.491405 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112709 1.897186 0.006035 2 1 0 -0.164724 2.985586 0.027115 3 8 0 1.142457 1.457821 0.029393 4 1 0 1.233370 0.440659 -0.006000 5 8 0 -1.142457 1.190069 -0.036559 6 6 0 0.112709 -1.897186 0.006035 7 1 0 0.164724 -2.985586 0.027115 8 8 0 -1.142457 -1.457821 0.029393 9 8 0 1.142457 -1.190069 -0.036559 10 1 0 -1.233370 -0.440659 -0.006000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8201368 2.3152853 1.6571618 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.5029161130 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409243008 A.U. after 11 cycles Convg = 0.6753D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001186480 -0.000777041 -0.000518843 2 1 -0.000243419 -0.000083736 0.000090982 3 8 0.002984488 -0.001018189 0.000016152 4 1 -0.001524872 0.000372799 0.000221995 5 8 0.000860454 0.000119349 0.000443460 6 6 0.001307731 0.000754846 -0.000027817 7 1 0.000183655 0.000094676 0.000178465 8 8 -0.002694414 0.000965092 -0.001323960 9 8 -0.000969136 -0.000099456 0.000046537 10 1 0.001281994 -0.000328341 0.000873029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984488 RMS 0.001025156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002157642 RMS 0.000702248 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.55D-04 DEPred=-4.86D-04 R= 7.31D-01 SS= 1.41D+00 RLast= 2.05D-01 DXNew= 4.0363D+00 6.1447D-01 Trust test= 7.31D-01 RLast= 2.05D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00858 0.01050 0.01670 0.01880 0.02014 Eigenvalues --- 0.02066 0.02141 0.02887 0.03944 0.05160 Eigenvalues --- 0.07159 0.15119 0.16000 0.16448 0.19508 Eigenvalues --- 0.24611 0.36635 0.37230 0.40061 0.42342 Eigenvalues --- 0.52679 0.55845 0.77025 0.79979 RFO step: Lambda=-1.04659883D-04 EMin= 8.58121575D-03 Quartic linear search produced a step of -0.15504. Iteration 1 RMS(Cart)= 0.01070553 RMS(Int)= 0.00011163 Iteration 2 RMS(Cart)= 0.00009820 RMS(Int)= 0.00004822 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004822 ClnCor: largest displacement from symmetrization is 4.64D-03 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 0.00011 -0.00057 0.00088 0.00031 2.05982 R2 2.51343 0.00093 -0.00072 0.00256 0.00183 2.51526 R3 2.36194 -0.00088 0.00077 -0.00080 -0.00004 2.36190 R4 1.93098 -0.00216 0.00171 -0.00300 -0.00129 1.92969 R5 3.08695 -0.00082 -0.02131 -0.01057 -0.03087 3.05609 R6 3.08695 -0.00082 -0.02131 -0.00852 -0.03087 3.05609 R7 2.05951 0.00011 -0.00057 0.00088 0.00031 2.05982 R8 2.51343 0.00093 -0.00072 0.00262 0.00183 2.51526 R9 2.36194 -0.00088 0.00077 -0.00081 -0.00004 2.36190 R10 1.93098 -0.00216 0.00171 -0.00293 -0.00129 1.92969 A1 1.95476 0.00053 0.00240 0.00239 0.00481 1.95957 A2 2.12508 0.00008 -0.00160 0.00144 -0.00013 2.12495 A3 2.20334 -0.00061 -0.00084 -0.00382 -0.00469 2.19866 A4 1.99564 -0.00010 -0.00065 -0.00371 -0.00440 1.99125 A5 2.22684 0.00015 0.00142 -0.00235 -0.00175 2.22509 A6 1.95476 0.00053 0.00240 0.00235 0.00481 1.95957 A7 2.12508 0.00008 -0.00160 0.00141 -0.00013 2.12495 A8 2.20334 -0.00061 -0.00084 -0.00374 -0.00469 2.19866 A9 1.99564 -0.00010 -0.00065 -0.00300 -0.00440 1.99125 A10 2.22684 0.00015 0.00142 -0.00281 -0.00175 2.22509 A11 2.99720 0.00057 0.00004 0.01154 0.01156 3.00876 A12 2.99720 0.00057 0.00004 0.00966 0.01156 3.00876 A13 3.16178 -0.00042 0.00400 -0.02099 -0.01668 3.14510 A14 3.12140 0.00042 -0.00400 0.01542 0.01668 3.13808 D1 -3.12357 -0.00028 0.00311 -0.02524 -0.02208 3.13754 D2 0.01660 -0.00012 -0.00038 -0.01505 -0.01533 0.00126 D3 -3.09005 -0.00001 -0.00159 -0.00131 -0.00125 -3.09130 D4 0.05310 -0.00018 0.00217 -0.01243 -0.00859 0.04451 D5 -0.08570 0.00027 -0.00110 0.02713 0.02705 -0.05865 D6 -0.08570 0.00027 -0.00110 0.02622 0.02705 -0.05865 D7 -3.12357 -0.00028 0.00311 -0.02065 -0.02208 3.13754 D8 0.01660 -0.00012 -0.00038 -0.01036 -0.01533 0.00126 D9 -3.09005 -0.00001 -0.00159 0.00024 -0.00125 -3.09130 D10 0.05310 -0.00018 0.00217 -0.01098 -0.00859 0.04451 Item Value Threshold Converged? Maximum Force 0.002158 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.024918 0.001800 NO RMS Displacement 0.011142 0.001200 NO Predicted change in Energy=-6.163304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532442 0.046151 0.072231 2 1 0 0.728933 0.759679 -0.110442 3 8 0 2.694066 0.646926 0.319840 4 1 0 3.466362 0.003304 0.498861 5 8 0 1.334702 -1.187715 0.047011 6 6 0 4.334129 -2.404644 0.793153 7 1 0 5.127289 -3.116278 1.022485 8 8 0 3.166448 -3.004311 0.572855 9 8 0 4.545148 -1.173209 0.758505 10 1 0 2.401922 -2.362111 0.358802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090008 0.000000 3 O 1.331019 2.014845 0.000000 4 H 1.980882 2.904628 1.021146 0.000000 5 O 1.249865 2.045505 2.299611 2.483277 0.000000 6 C 3.791514 4.881276 3.496558 2.576401 3.321777 7 H 4.881276 5.970937 4.536076 3.572765 4.365159 8 O 3.496558 4.536076 3.690351 3.023437 2.632835 9 O 3.321777 4.365159 2.632835 1.617213 3.288372 10 H 2.576401 3.572765 3.023437 2.597660 1.617213 6 7 8 9 10 6 C 0.000000 7 H 1.090008 0.000000 8 O 1.331019 2.014845 0.000000 9 O 1.249865 2.045505 2.299611 0.000000 10 H 1.980882 2.904628 1.021146 2.483277 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113234 1.892372 0.004731 2 1 0 -0.167559 2.980763 0.028646 3 8 0 1.141845 1.449435 0.018729 4 1 0 1.224940 0.431835 0.000773 5 8 0 -1.141845 1.183021 -0.025955 6 6 0 0.113234 -1.892372 0.004731 7 1 0 0.167559 -2.980763 0.028646 8 8 0 -1.141845 -1.449435 0.018729 9 8 0 1.141845 -1.183021 -0.025955 10 1 0 -1.224940 -0.431835 0.000773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8307881 2.3352906 1.6678413 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9516207745 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409303789 A.U. after 11 cycles Convg = 0.2943D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116149 -0.000072809 0.000558154 2 1 0.000237673 -0.000031298 -0.000351806 3 8 -0.000157422 -0.000273304 -0.000037807 4 1 -0.000037448 0.000225807 -0.000357607 5 8 -0.000179188 0.000166460 0.000183974 6 6 -0.000339645 0.000113719 0.000449485 7 1 -0.000066372 -0.000000059 -0.000420512 8 8 0.000163326 0.000272223 0.000011187 9 8 0.000081895 -0.000148651 0.000254676 10 1 0.000181032 -0.000252089 -0.000289745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558154 RMS 0.000243092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000415723 RMS 0.000181528 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -6.08D-05 DEPred=-6.16D-05 R= 9.86D-01 SS= 1.41D+00 RLast= 7.70D-02 DXNew= 4.0363D+00 2.3109D-01 Trust test= 9.86D-01 RLast= 7.70D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00848 0.01015 0.01493 0.01716 0.01874 Eigenvalues --- 0.02077 0.02134 0.02873 0.04327 0.06169 Eigenvalues --- 0.07113 0.14479 0.16000 0.16544 0.19503 Eigenvalues --- 0.24672 0.36666 0.37230 0.40051 0.43242 Eigenvalues --- 0.52662 0.53892 0.77011 0.79784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.97331927D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91714 0.08286 Iteration 1 RMS(Cart)= 0.00546403 RMS(Int)= 0.00002887 Iteration 2 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 ClnCor: largest displacement from symmetrization is 2.52D-03 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05982 -0.00014 -0.00003 -0.00015 -0.00017 2.05964 R2 2.51526 -0.00025 -0.00015 0.00012 -0.00003 2.51523 R3 2.36190 -0.00013 0.00000 -0.00035 -0.00034 2.36156 R4 1.92969 -0.00023 0.00011 -0.00125 -0.00115 1.92854 R5 3.05609 0.00001 0.00256 0.00072 0.00352 3.05961 R6 3.05609 0.00001 0.00256 0.00119 0.00352 3.05961 R7 2.05982 -0.00014 -0.00003 -0.00015 -0.00017 2.05964 R8 2.51526 -0.00025 -0.00015 0.00013 -0.00003 2.51523 R9 2.36190 -0.00013 0.00000 -0.00035 -0.00034 2.36156 R10 1.92969 -0.00023 0.00011 -0.00124 -0.00115 1.92854 A1 1.95957 -0.00016 -0.00040 -0.00015 -0.00056 1.95901 A2 2.12495 0.00000 0.00001 0.00041 0.00041 2.12536 A3 2.19866 0.00016 0.00039 -0.00022 0.00015 2.19881 A4 1.99125 0.00011 0.00036 0.00011 0.00047 1.99172 A5 2.22509 -0.00014 0.00015 -0.00142 -0.00147 2.22361 A6 1.95957 -0.00016 -0.00040 -0.00016 -0.00056 1.95901 A7 2.12495 0.00000 0.00001 0.00040 0.00041 2.12536 A8 2.19866 0.00016 0.00039 -0.00021 0.00015 2.19881 A9 1.99125 0.00011 0.00036 0.00026 0.00047 1.99172 A10 2.22509 -0.00014 0.00015 -0.00154 -0.00147 2.22361 A11 3.00876 -0.00012 -0.00096 0.00203 0.00108 3.00984 A12 3.00876 -0.00012 -0.00096 0.00162 0.00108 3.00984 A13 3.14510 0.00010 0.00138 -0.00639 -0.00479 3.14031 A14 3.13808 -0.00010 -0.00138 0.00293 0.00479 3.14287 D1 3.13754 0.00030 0.00183 0.00241 0.00423 -3.14142 D2 0.00126 -0.00012 0.00127 -0.00573 -0.00447 -0.00321 D3 -3.09130 -0.00042 0.00010 -0.01493 -0.01383 -3.10513 D4 0.04451 0.00004 0.00071 -0.00608 -0.00436 0.04014 D5 -0.05865 0.00015 -0.00224 0.01210 0.01041 -0.04824 D6 -0.05865 0.00015 -0.00224 0.01151 0.01041 -0.04824 D7 3.13754 0.00030 0.00183 0.00526 0.00423 -3.14142 D8 0.00126 -0.00012 0.00127 -0.00284 -0.00447 -0.00321 D9 -3.09130 -0.00042 0.00010 -0.01397 -0.01383 -3.10513 D10 0.04451 0.00004 0.00071 -0.00516 -0.00436 0.04014 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000182 0.000300 YES Maximum Displacement 0.016950 0.001800 NO RMS Displacement 0.005573 0.001200 NO Predicted change in Energy=-9.243839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531369 0.046355 0.073449 2 1 0 0.730942 0.760526 -0.119412 3 8 0 2.693977 0.646482 0.317894 4 1 0 3.464561 0.003329 0.502429 5 8 0 1.331872 -1.187125 0.052635 6 6 0 4.334584 -2.404735 0.794721 7 1 0 5.129240 -3.117849 1.013601 8 8 0 3.167358 -3.004017 0.571101 9 8 0 4.545329 -1.173314 0.764825 10 1 0 2.402048 -2.361829 0.362787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089917 0.000000 3 O 1.331000 2.014385 0.000000 4 H 1.980683 2.903912 1.020539 0.000000 5 O 1.249682 2.045498 2.299523 2.483517 0.000000 6 C 3.792900 4.882699 3.496983 2.577043 3.324086 7 H 4.882699 5.972482 4.537038 3.574103 4.367054 8 O 3.496983 4.537038 3.689763 3.022776 2.634181 9 O 3.324086 4.367054 2.634181 1.619074 3.291460 10 H 2.577043 3.574103 3.022776 2.596614 1.619074 6 7 8 9 10 6 C 0.000000 7 H 1.089917 0.000000 8 O 1.331000 2.014385 0.000000 9 O 1.249682 2.045498 2.299523 0.000000 10 H 1.980683 2.903912 1.020539 2.483517 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112637 1.893102 0.004613 2 1 0 -0.165047 2.981677 0.017950 3 8 0 1.142016 1.448926 0.015287 4 1 0 1.224401 0.431791 0.003099 5 8 0 -1.142016 1.185000 -0.021378 6 6 0 0.112637 -1.893102 0.004613 7 1 0 0.165047 -2.981677 0.017950 8 8 0 -1.142016 -1.448926 0.015287 9 8 0 1.142016 -1.185000 -0.021378 10 1 0 -1.224401 -0.431791 0.003099 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8301414 2.3335169 1.6667553 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9224241352 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. SCF Done: E(RB3LYP) = -379.409313686 A.U. after 9 cycles Convg = 0.1681D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299591 0.000043073 -0.000493142 2 1 0.000072031 -0.000018457 0.000027766 3 8 -0.000299401 -0.000078076 0.000292434 4 1 0.000212994 0.000078508 -0.000338710 5 8 -0.000193106 -0.000005521 0.000531289 6 6 -0.000064103 -0.000086178 -0.000568562 7 1 -0.000076691 0.000019310 -0.000006755 8 8 0.000149258 0.000105560 0.000384492 9 8 -0.000049159 0.000049867 0.000560968 10 1 -0.000051413 -0.000108085 -0.000389780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568562 RMS 0.000259255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000281060 RMS 0.000125418 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.90D-06 DEPred=-9.24D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 2.82D-02 DXNew= 4.0363D+00 8.4576D-02 Trust test= 1.07D+00 RLast= 2.82D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00405 0.00996 0.01218 0.01874 0.02001 Eigenvalues --- 0.02067 0.02610 0.02902 0.05524 0.07107 Eigenvalues --- 0.07669 0.14336 0.16000 0.16475 0.19506 Eigenvalues --- 0.24452 0.36805 0.37230 0.40052 0.42674 Eigenvalues --- 0.52663 0.55067 0.77016 0.80152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.03252875D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11724 -0.06672 -0.05053 Iteration 1 RMS(Cart)= 0.00936374 RMS(Int)= 0.00012106 Iteration 2 RMS(Cart)= 0.00012977 RMS(Int)= 0.00005494 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005494 ClnCor: largest displacement from symmetrization is 3.92D-03 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05964 -0.00007 0.00000 -0.00020 -0.00020 2.05944 R2 2.51523 -0.00013 0.00009 -0.00031 -0.00022 2.51501 R3 2.36156 0.00005 -0.00004 -0.00030 -0.00033 2.36122 R4 1.92854 0.00002 -0.00020 -0.00173 -0.00194 1.92660 R5 3.05961 -0.00003 -0.00115 -0.00036 -0.00167 3.05794 R6 3.05961 -0.00003 -0.00115 -0.00069 -0.00167 3.05794 R7 2.05964 -0.00007 0.00000 -0.00020 -0.00020 2.05944 R8 2.51523 -0.00013 0.00009 -0.00031 -0.00022 2.51501 R9 2.36156 0.00005 -0.00004 -0.00029 -0.00033 2.36122 R10 1.92854 0.00002 -0.00020 -0.00174 -0.00194 1.92660 A1 1.95901 -0.00010 0.00018 -0.00130 -0.00109 1.95792 A2 2.12536 -0.00004 0.00004 0.00038 0.00046 2.12582 A3 2.19881 0.00014 -0.00022 0.00093 0.00064 2.19945 A4 1.99172 0.00008 -0.00017 0.00204 0.00176 1.99348 A5 2.22361 -0.00005 -0.00026 -0.00277 -0.00301 2.22060 A6 1.95901 -0.00010 0.00018 -0.00130 -0.00109 1.95792 A7 2.12536 -0.00004 0.00004 0.00038 0.00046 2.12582 A8 2.19881 0.00014 -0.00022 0.00093 0.00064 2.19945 A9 1.99172 0.00008 -0.00017 0.00195 0.00176 1.99348 A10 2.22361 -0.00005 -0.00026 -0.00266 -0.00301 2.22060 A11 3.00984 -0.00016 0.00071 0.00075 0.00134 3.01118 A12 3.00984 -0.00016 0.00071 0.00100 0.00134 3.01118 A13 3.14031 0.00018 -0.00140 0.00882 0.00706 3.14737 A14 3.14287 -0.00018 0.00140 -0.00331 -0.00706 3.13581 D1 -3.14142 -0.00004 -0.00062 0.00100 0.00040 -3.14102 D2 -0.00321 0.00021 -0.00130 0.00457 0.00329 0.00008 D3 -3.10513 -0.00001 -0.00168 -0.02039 -0.02367 -3.12880 D4 0.04014 -0.00028 -0.00095 -0.02428 -0.02681 0.01333 D5 -0.04824 0.00014 0.00259 0.03069 0.03241 -0.01583 D6 -0.04824 0.00014 0.00259 0.03163 0.03241 -0.01583 D7 -3.14142 -0.00004 -0.00062 -0.00355 0.00040 -3.14102 D8 -0.00321 0.00021 -0.00130 -0.00004 0.00329 0.00008 D9 -3.10513 -0.00001 -0.00168 -0.02192 -0.02367 -3.12880 D10 0.04014 -0.00028 -0.00095 -0.02575 -0.02681 0.01333 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.031006 0.001800 NO RMS Displacement 0.009187 0.001200 NO Predicted change in Energy=-1.324197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531201 0.044805 0.073885 2 1 0 0.733494 0.760464 -0.124056 3 8 0 2.696167 0.643483 0.309884 4 1 0 3.465510 0.001706 0.498677 5 8 0 1.326335 -1.187779 0.068269 6 6 0 4.334579 -2.403153 0.795067 7 1 0 5.128889 -3.118191 1.008324 8 8 0 3.168805 -3.001684 0.562710 9 8 0 4.543759 -1.171359 0.781233 10 1 0 2.402799 -2.360517 0.358872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089809 0.000000 3 O 1.330886 2.013473 0.000000 4 H 1.980873 2.903002 1.019515 0.000000 5 O 1.249506 2.045507 2.299639 2.485195 0.000000 6 C 3.790981 4.880684 3.493106 2.574194 3.324892 7 H 4.880684 5.970405 4.533889 3.572160 4.366877 8 O 3.493106 4.533889 3.684366 3.018689 2.632380 9 O 3.324892 4.366877 2.632380 1.618191 3.295514 10 H 2.574194 3.572160 3.018689 2.594031 1.618191 6 7 8 9 10 6 C 0.000000 7 H 1.089809 0.000000 8 O 1.330886 2.013473 0.000000 9 O 1.249506 2.045507 2.299639 0.000000 10 H 1.980873 2.903002 1.019515 2.485195 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110951 1.892240 0.002617 2 1 0 -0.159401 2.980944 0.010468 3 8 0 1.142558 1.445060 0.004484 4 1 0 1.224070 0.428839 -0.003227 5 8 0 -1.142558 1.187293 -0.007352 6 6 0 0.110951 -1.892240 0.002617 7 1 0 0.159401 -2.980944 0.010468 8 8 0 -1.142558 -1.445060 0.004484 9 8 0 1.142558 -1.187293 -0.007352 10 1 0 -1.224070 -0.428839 -0.003227 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8266516 2.3367995 1.6679179 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9833021343 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409328510 A.U. after 11 cycles Convg = 0.5630D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162952 0.000389889 -0.000076728 2 1 -0.000061258 -0.000048991 -0.000013183 3 8 -0.000658824 0.000422600 -0.000200140 4 1 0.000620365 -0.000309764 0.000204686 5 8 -0.000061597 -0.000152126 0.000073484 6 6 -0.000121986 -0.000397387 -0.000107965 7 1 0.000061927 0.000048869 0.000010166 8 8 0.000674381 -0.000425448 0.000129998 9 8 0.000027416 0.000158382 0.000080621 10 1 -0.000643376 0.000313977 -0.000100938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674381 RMS 0.000305343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000795344 RMS 0.000219330 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.48D-05 DEPred=-1.32D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 6.95D-02 DXNew= 4.0363D+00 2.0840D-01 Trust test= 1.12D+00 RLast= 6.95D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00343 0.00973 0.01182 0.01876 0.02024 Eigenvalues --- 0.02065 0.02636 0.02885 0.05528 0.07105 Eigenvalues --- 0.07539 0.15419 0.16000 0.16455 0.19510 Eigenvalues --- 0.24718 0.36699 0.37230 0.40049 0.42412 Eigenvalues --- 0.52667 0.62721 0.77023 0.80826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.47405159D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00277 0.09939 -0.11081 0.00865 Iteration 1 RMS(Cart)= 0.00527436 RMS(Int)= 0.00001790 Iteration 2 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 ClnCor: largest displacement from symmetrization is 9.69D-04 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05944 0.00001 -0.00002 -0.00007 -0.00009 2.05935 R2 2.51501 -0.00005 -0.00002 -0.00011 -0.00013 2.51488 R3 2.36122 0.00031 -0.00004 0.00043 0.00039 2.36162 R4 1.92660 0.00080 -0.00011 0.00118 0.00107 1.92767 R5 3.05794 0.00011 0.00062 -0.00073 -0.00052 3.05742 R6 3.05794 0.00011 0.00062 -0.00154 -0.00052 3.05742 R7 2.05944 0.00001 -0.00002 -0.00007 -0.00009 2.05935 R8 2.51501 -0.00005 -0.00002 -0.00014 -0.00013 2.51488 R9 2.36122 0.00031 -0.00004 0.00043 0.00039 2.36162 R10 1.92660 0.00080 -0.00011 0.00115 0.00107 1.92767 A1 1.95792 0.00008 -0.00010 0.00072 0.00062 1.95854 A2 2.12582 -0.00010 0.00004 -0.00094 -0.00089 2.12492 A3 2.19945 0.00002 0.00006 0.00022 0.00027 2.19972 A4 1.99348 -0.00003 0.00009 0.00081 0.00089 1.99437 A5 2.22060 0.00015 -0.00014 0.00080 0.00094 2.22154 A6 1.95792 0.00008 -0.00010 0.00074 0.00062 1.95854 A7 2.12582 -0.00010 0.00004 -0.00092 -0.00089 2.12492 A8 2.19945 0.00002 0.00006 0.00018 0.00027 2.19972 A9 1.99348 -0.00003 0.00009 0.00051 0.00089 1.99437 A10 2.22060 0.00015 -0.00014 0.00095 0.00094 2.22154 A11 3.01118 -0.00014 0.00001 -0.00206 -0.00205 3.00913 A12 3.01118 -0.00014 0.00001 -0.00127 -0.00205 3.00913 A13 3.14737 -0.00011 -0.00033 -0.00561 -0.00594 3.14144 A14 3.13581 0.00011 0.00033 0.00566 0.00594 3.14175 D1 -3.14102 -0.00002 0.00062 0.00036 0.00099 -3.14003 D2 0.00008 0.00002 -0.00031 0.00118 0.00087 0.00095 D3 -3.12880 -0.00002 -0.00147 -0.00738 -0.00886 -3.13766 D4 0.01333 -0.00007 -0.00045 -0.00828 -0.00874 0.00459 D5 -0.01583 0.00003 0.00092 0.00758 0.00849 -0.00734 D6 -0.01583 0.00003 0.00092 0.00758 0.00849 -0.00734 D7 -3.14102 -0.00002 0.00062 0.00032 0.00099 -3.14003 D8 0.00008 0.00002 -0.00031 0.00114 0.00087 0.00095 D9 -3.12880 -0.00002 -0.00147 -0.00739 -0.00886 -3.13766 D10 0.01333 -0.00007 -0.00045 -0.00829 -0.00874 0.00459 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.015852 0.001800 NO RMS Displacement 0.005286 0.001200 NO Predicted change in Energy=-3.113991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531650 0.044903 0.072687 2 1 0 0.734937 0.759569 -0.132445 3 8 0 2.696300 0.643855 0.309159 4 1 0 3.465538 0.002816 0.503843 5 8 0 1.325273 -1.187651 0.073596 6 6 0 4.334676 -2.403351 0.793803 7 1 0 5.131137 -3.117971 1.000069 8 8 0 3.168984 -3.002113 0.562028 9 8 0 4.542471 -1.171056 0.786503 10 1 0 2.400574 -2.361225 0.363611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089760 0.000000 3 O 1.330817 2.013789 0.000000 4 H 1.981815 2.904087 1.020079 0.000000 5 O 1.249713 2.045144 2.299918 2.486576 0.000000 6 C 3.790899 4.880586 3.493512 2.574707 3.324625 7 H 4.880586 5.970299 4.533997 3.572082 4.366817 8 O 3.493512 4.533997 3.685167 3.020087 2.632510 9 O 3.324625 4.366817 2.632510 1.617917 3.295281 10 H 2.574707 3.572082 3.020087 2.596633 1.617917 6 7 8 9 10 6 C 0.000000 7 H 1.089760 0.000000 8 O 1.330817 2.013789 0.000000 9 O 1.249713 2.045144 2.299918 0.000000 10 H 1.981815 2.904087 1.020079 2.486576 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110927 1.892201 0.000245 2 1 0 -0.160413 2.980836 0.000826 3 8 0 1.142671 1.445482 0.002652 4 1 0 1.225472 0.428771 0.000739 5 8 0 -1.142671 1.187022 -0.003031 6 6 0 0.110927 -1.892201 0.000245 7 1 0 0.160413 -2.980836 0.000826 8 8 0 -1.142671 -1.445482 0.002652 9 8 0 1.142671 -1.187022 -0.003031 10 1 0 -1.225472 -0.428771 0.000739 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8252966 2.3366622 1.6677121 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9631697572 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. SCF Done: E(RB3LYP) = -379.409332420 A.U. after 9 cycles Convg = 0.2343D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164783 0.000059560 -0.000052103 2 1 -0.000028207 0.000045699 0.000020023 3 8 -0.000441306 0.000308582 -0.000104845 4 1 0.000282011 -0.000244474 0.000061902 5 8 0.000024972 -0.000000263 0.000068657 6 6 -0.000128380 -0.000066224 -0.000112020 7 1 0.000016330 -0.000043525 0.000033524 8 8 0.000438956 -0.000308152 0.000115438 9 8 -0.000051612 0.000005140 0.000051451 10 1 -0.000277547 0.000243656 -0.000082027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441306 RMS 0.000180025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000429831 RMS 0.000124204 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -3.91D-06 DEPred=-3.11D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 2.34D-02 DXNew= 4.0363D+00 7.0057D-02 Trust test= 1.26D+00 RLast= 2.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.00987 0.01313 0.01880 0.02035 Eigenvalues --- 0.02069 0.02785 0.02896 0.05406 0.07090 Eigenvalues --- 0.07564 0.14241 0.16000 0.17524 0.19510 Eigenvalues --- 0.24547 0.36840 0.37230 0.40050 0.43009 Eigenvalues --- 0.52066 0.52672 0.77023 0.80612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.06052732D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34159 -0.30600 -0.10415 0.05229 0.01627 Iteration 1 RMS(Cart)= 0.00219643 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 ClnCor: largest displacement from symmetrization is 9.01D-04 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05935 0.00005 -0.00003 0.00006 0.00003 2.05938 R2 2.51488 -0.00015 -0.00008 -0.00042 -0.00050 2.51438 R3 2.36162 0.00008 0.00015 0.00009 0.00024 2.36186 R4 1.92767 0.00043 0.00040 0.00058 0.00098 1.92865 R5 3.05742 0.00006 0.00003 0.00011 0.00024 3.05766 R6 3.05742 0.00006 0.00003 0.00032 0.00024 3.05766 R7 2.05935 0.00005 -0.00003 0.00006 0.00003 2.05938 R8 2.51488 -0.00015 -0.00008 -0.00041 -0.00050 2.51438 R9 2.36162 0.00008 0.00015 0.00009 0.00024 2.36186 R10 1.92767 0.00043 0.00040 0.00059 0.00098 1.92865 A1 1.95854 -0.00001 0.00013 0.00017 0.00030 1.95884 A2 2.12492 0.00001 -0.00032 0.00012 -0.00019 2.12473 A3 2.19972 0.00001 0.00018 -0.00029 -0.00011 2.19961 A4 1.99437 -0.00014 0.00041 -0.00124 -0.00084 1.99353 A5 2.22154 0.00014 0.00034 0.00082 0.00109 2.22262 A6 1.95854 -0.00001 0.00013 0.00016 0.00030 1.95884 A7 2.12492 0.00001 -0.00032 0.00011 -0.00019 2.12473 A8 2.19972 0.00001 0.00018 -0.00028 -0.00011 2.19961 A9 1.99437 -0.00014 0.00041 -0.00117 -0.00084 1.99353 A10 2.22154 0.00014 0.00034 0.00079 0.00109 2.22262 A11 3.00913 -0.00001 -0.00091 0.00081 -0.00012 3.00902 A12 3.00913 -0.00001 -0.00091 0.00060 -0.00012 3.00902 A13 3.14144 0.00001 -0.00118 0.00156 0.00030 3.14174 A14 3.14175 -0.00001 0.00118 -0.00034 -0.00030 3.14145 D1 -3.14003 -0.00003 0.00042 -0.00090 -0.00048 -3.14052 D2 0.00095 0.00002 0.00097 -0.00102 -0.00005 0.00089 D3 -3.13766 0.00002 -0.00290 -0.00172 -0.00498 3.14054 D4 0.00459 -0.00004 -0.00350 -0.00159 -0.00545 -0.00086 D5 -0.00734 0.00003 0.00290 0.00457 0.00727 -0.00008 D6 -0.00734 0.00003 0.00290 0.00478 0.00727 -0.00008 D7 -3.14003 -0.00003 0.00042 -0.00191 -0.00048 -3.14052 D8 0.00095 0.00002 0.00097 -0.00204 -0.00005 0.00089 D9 -3.13766 0.00002 -0.00290 -0.00206 -0.00498 3.14054 D10 0.00459 -0.00004 -0.00350 -0.00192 -0.00545 -0.00086 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.006917 0.001800 NO RMS Displacement 0.002139 0.001200 NO Predicted change in Energy=-1.080770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531799 0.045518 0.072666 2 1 0 0.734894 0.759543 -0.134029 3 8 0 2.696400 0.644770 0.307122 4 1 0 3.465370 0.003133 0.503598 5 8 0 1.325249 -1.187129 0.077256 6 6 0 4.334539 -2.403968 0.793768 7 1 0 5.131845 -3.118067 0.998654 8 8 0 3.169738 -3.003184 0.560216 9 8 0 4.540939 -1.171294 0.789859 10 1 0 2.400824 -2.361557 0.363486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089776 0.000000 3 O 1.330552 2.013776 0.000000 4 H 1.981463 2.904174 1.020596 0.000000 5 O 1.249840 2.045162 2.299727 2.485681 0.000000 6 C 3.791480 4.881194 3.495015 2.575614 3.324142 7 H 4.881194 5.970930 4.535257 3.572689 4.366655 8 O 3.495015 4.535257 3.687231 3.021348 2.633144 9 O 3.324142 4.366655 2.633144 1.618045 3.293739 10 H 2.575614 3.572689 3.021348 2.597046 1.618045 6 7 8 9 10 6 C 0.000000 7 H 1.089776 0.000000 8 O 1.330552 2.013776 0.000000 9 O 1.249840 2.045162 2.299727 0.000000 10 H 1.981463 2.904174 1.020596 2.485681 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111310 1.892469 -0.000246 2 1 0 -0.162112 2.981061 -0.001173 3 8 0 1.142445 1.446975 0.000217 4 1 0 1.225347 0.429751 0.000087 5 8 0 -1.142445 1.186169 0.000103 6 6 0 0.111310 -1.892469 -0.000246 7 1 0 0.162112 -2.981061 -0.001173 8 8 0 -1.142445 -1.446975 0.000217 9 8 0 1.142445 -1.186169 0.000103 10 1 0 -1.225347 -0.429751 0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8276384 2.3355221 1.6673173 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9520617307 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2903025. SCF Done: E(RB3LYP) = -379.409333527 A.U. after 8 cycles Convg = 0.2858D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061452 -0.000150497 -0.000023375 2 1 -0.000014871 0.000045960 0.000017680 3 8 -0.000000036 0.000124455 -0.000035884 4 1 0.000086142 -0.000039909 0.000056322 5 8 0.000053533 0.000067308 -0.000002621 6 6 0.000068144 0.000149272 -0.000006801 7 1 0.000005227 -0.000044195 0.000025798 8 8 0.000013048 -0.000126837 -0.000022779 9 8 -0.000048568 -0.000068216 -0.000019765 10 1 -0.000101168 0.000042659 0.000011424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150497 RMS 0.000066324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089549 RMS 0.000039691 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.11D-06 DEPred=-1.08D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.49D-02 DXNew= 4.0363D+00 4.4712D-02 Trust test= 1.02D+00 RLast= 1.49D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00305 0.00979 0.01252 0.01879 0.02033 Eigenvalues --- 0.02073 0.02767 0.02884 0.05173 0.07074 Eigenvalues --- 0.07580 0.12926 0.16000 0.16981 0.19510 Eigenvalues --- 0.24895 0.36941 0.37230 0.40051 0.45484 Eigenvalues --- 0.47629 0.52668 0.77021 0.81842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.19012271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05352 0.00903 -0.10756 -0.00097 0.04598 Iteration 1 RMS(Cart)= 0.00069999 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000500 ClnCor: largest displacement from symmetrization is 1.37D-04 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05938 0.00004 0.00001 0.00010 0.00011 2.05949 R2 2.51438 0.00008 -0.00002 0.00018 0.00016 2.51454 R3 2.36186 -0.00005 0.00007 -0.00013 -0.00006 2.36180 R4 1.92865 0.00009 0.00026 0.00002 0.00028 1.92892 R5 3.05766 0.00000 -0.00011 -0.00004 -0.00015 3.05751 R6 3.05766 0.00000 -0.00011 -0.00004 -0.00015 3.05751 R7 2.05938 0.00004 0.00001 0.00010 0.00011 2.05949 R8 2.51438 0.00008 -0.00002 0.00018 0.00016 2.51454 R9 2.36186 -0.00005 0.00007 -0.00013 -0.00006 2.36180 R10 1.92865 0.00009 0.00026 0.00002 0.00028 1.92892 A1 1.95884 -0.00003 0.00013 -0.00029 -0.00016 1.95868 A2 2.12473 0.00001 -0.00011 0.00014 0.00003 2.12476 A3 2.19961 0.00002 -0.00002 0.00015 0.00013 2.19974 A4 1.99353 -0.00004 -0.00009 -0.00006 -0.00014 1.99339 A5 2.22262 0.00005 0.00032 0.00057 0.00090 2.22353 A6 1.95884 -0.00003 0.00013 -0.00029 -0.00016 1.95868 A7 2.12473 0.00001 -0.00011 0.00014 0.00003 2.12476 A8 2.19961 0.00002 -0.00002 0.00015 0.00013 2.19974 A9 1.99353 -0.00004 -0.00009 -0.00006 -0.00014 1.99339 A10 2.22262 0.00005 0.00032 0.00057 0.00090 2.22353 A11 3.00902 -0.00004 -0.00024 -0.00066 -0.00089 3.00812 A12 3.00902 -0.00004 -0.00024 -0.00066 -0.00089 3.00812 A13 3.14174 -0.00001 -0.00045 0.00016 -0.00028 3.14146 A14 3.14145 0.00001 0.00045 -0.00035 0.00028 3.14173 D1 -3.14052 -0.00002 -0.00018 -0.00107 -0.00125 3.14142 D2 0.00089 -0.00001 0.00011 -0.00118 -0.00107 -0.00018 D3 3.14054 0.00002 0.00088 -0.00010 0.00084 3.14138 D4 -0.00086 0.00000 0.00057 0.00002 0.00065 -0.00021 D5 -0.00008 0.00001 -0.00102 0.00155 0.00056 0.00048 D6 -0.00008 0.00001 -0.00102 0.00152 0.00056 0.00048 D7 -3.14052 -0.00002 -0.00018 -0.00091 -0.00125 3.14142 D8 0.00089 -0.00001 0.00011 -0.00102 -0.00107 -0.00018 D9 3.14054 0.00002 0.00088 -0.00004 0.00084 3.14138 D10 -0.00086 0.00000 0.00057 0.00008 0.00065 -0.00021 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001689 0.001800 YES RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-1.858796D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3306 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.2498 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0206 -DE/DX = 0.0001 ! ! R5 R(4,9) 1.618 -DE/DX = 0.0 ! ! R6 R(5,10) 1.618 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3306 -DE/DX = 0.0001 ! ! R9 R(6,9) 1.2498 -DE/DX = -0.0001 ! ! R10 R(8,10) 1.0206 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 112.2335 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.7381 -DE/DX = 0.0 ! ! A3 A(3,1,5) 126.0283 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.2208 -DE/DX = 0.0 ! ! A5 A(1,5,10) 127.347 -DE/DX = 0.0001 ! ! A6 A(7,6,8) 112.2335 -DE/DX = 0.0 ! ! A7 A(7,6,9) 121.7381 -DE/DX = 0.0 ! ! A8 A(8,6,9) 126.0283 -DE/DX = 0.0 ! ! A9 A(6,8,10) 114.2208 -DE/DX = 0.0 ! ! A10 A(4,9,6) 127.347 -DE/DX = 0.0001 ! ! A11 L(3,4,9,5,-1) 172.4039 -DE/DX = 0.0 ! ! A12 L(5,10,8,9,-1) 172.4039 -DE/DX = 0.0 ! ! A13 L(3,4,9,5,-2) 180.0084 -DE/DX = 0.0 ! ! A14 L(5,10,8,9,-2) 179.9916 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0615 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 0.0512 -DE/DX = 0.0 ! ! D3 D(2,1,5,10) 179.9396 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) -0.0492 -DE/DX = 0.0 ! ! D5 D(1,3,9,6) -0.0043 -DE/DX = 0.0 ! ! D6 D(1,5,8,6) -0.0043 -DE/DX = 0.0 ! ! D7 D(7,6,8,10) 180.0615 -DE/DX = 0.0 ! ! D8 D(9,6,8,10) 0.0512 -DE/DX = 0.0 ! ! D9 D(7,6,9,4) 179.9396 -DE/DX = 0.0 ! ! D10 D(8,6,9,4) -0.0492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531799 0.045518 0.072666 2 1 0 0.734894 0.759543 -0.134029 3 8 0 2.696400 0.644770 0.307122 4 1 0 3.465370 0.003133 0.503598 5 8 0 1.325249 -1.187129 0.077256 6 6 0 4.334539 -2.403968 0.793768 7 1 0 5.131845 -3.118067 0.998654 8 8 0 3.169738 -3.003184 0.560216 9 8 0 4.540939 -1.171294 0.789859 10 1 0 2.400824 -2.361557 0.363486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089776 0.000000 3 O 1.330552 2.013776 0.000000 4 H 1.981463 2.904174 1.020596 0.000000 5 O 1.249840 2.045162 2.299727 2.485681 0.000000 6 C 3.791480 4.881194 3.495015 2.575614 3.324142 7 H 4.881194 5.970930 4.535257 3.572689 4.366655 8 O 3.495015 4.535257 3.687231 3.021348 2.633144 9 O 3.324142 4.366655 2.633144 1.618045 3.293739 10 H 2.575614 3.572689 3.021348 2.597046 1.618045 6 7 8 9 10 6 C 0.000000 7 H 1.089776 0.000000 8 O 1.330552 2.013776 0.000000 9 O 1.249840 2.045162 2.299727 0.000000 10 H 1.981463 2.904174 1.020596 2.485681 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111310 1.892469 -0.000246 2 1 0 -0.162112 2.981061 -0.001173 3 8 0 1.142445 1.446975 0.000217 4 1 0 1.225347 0.429751 0.000087 5 8 0 -1.142445 1.186169 0.000103 6 6 0 0.111310 -1.892469 -0.000246 7 1 0 0.162112 -2.981061 -0.001173 8 8 0 -1.142445 -1.446975 0.000217 9 8 0 1.142445 -1.186169 0.000103 10 1 0 -1.225347 -0.429751 0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8276384 2.3355221 1.6673173 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20649 -19.20648 -19.18281 -19.18280 -10.35831 Alpha occ. eigenvalues -- -10.35830 -1.14302 -1.13074 -1.05818 -1.04398 Alpha occ. eigenvalues -- -0.70082 -0.67008 -0.57641 -0.53882 -0.51163 Alpha occ. eigenvalues -- -0.49154 -0.46921 -0.46121 -0.42643 -0.37702 Alpha occ. eigenvalues -- -0.34639 -0.33554 -0.32126 -0.30877 Alpha virt. eigenvalues -- -0.04005 -0.03413 0.09925 0.11939 0.14037 Alpha virt. eigenvalues -- 0.15953 0.23467 0.26055 0.27543 0.33844 Alpha virt. eigenvalues -- 0.48564 0.50519 0.51066 0.55986 0.59305 Alpha virt. eigenvalues -- 0.65888 0.68573 0.74253 0.76141 0.77542 Alpha virt. eigenvalues -- 0.85611 0.85672 0.85681 0.90503 0.94509 Alpha virt. eigenvalues -- 0.95705 1.00654 1.01695 1.12969 1.14765 Alpha virt. eigenvalues -- 1.24982 1.28190 1.31149 1.48428 1.63408 Alpha virt. eigenvalues -- 1.66257 1.75605 1.94060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.645926 0.378682 0.227242 -0.017302 0.378041 0.001975 2 H 0.378682 0.582961 -0.081804 0.003573 -0.063850 0.000020 3 O 0.227242 -0.081804 8.312598 0.192871 -0.085714 0.001351 4 H -0.017302 0.003573 0.192871 0.305314 0.003307 -0.007552 5 O 0.378041 -0.063850 -0.085714 0.003307 8.186171 0.002008 6 C 0.001975 0.000020 0.001351 -0.007552 0.002008 4.645926 7 H 0.000020 -0.000001 -0.000081 0.000978 -0.000075 0.378682 8 O 0.001351 -0.000081 0.000342 -0.000910 -0.036418 0.227242 9 O 0.002008 -0.000075 -0.036418 0.087695 -0.001435 0.378041 10 H -0.007552 0.000978 -0.000910 0.002022 0.087695 -0.017302 7 8 9 10 1 C 0.000020 0.001351 0.002008 -0.007552 2 H -0.000001 -0.000081 -0.000075 0.000978 3 O -0.000081 0.000342 -0.036418 -0.000910 4 H 0.000978 -0.000910 0.087695 0.002022 5 O -0.000075 -0.036418 -0.001435 0.087695 6 C 0.378682 0.227242 0.378041 -0.017302 7 H 0.582961 -0.081804 -0.063850 0.003573 8 O -0.081804 8.312598 -0.085714 0.192871 9 O -0.063850 -0.085714 8.186171 0.003307 10 H 0.003573 0.192871 0.003307 0.305314 Mulliken atomic charges: 1 1 C 0.389608 2 H 0.179596 3 O -0.529477 4 H 0.430003 5 O -0.469730 6 C 0.389608 7 H 0.179596 8 O -0.529477 9 O -0.469730 10 H 0.430003 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.569204 3 O -0.099474 5 O -0.469730 6 C 0.569204 8 O -0.099474 9 O -0.469730 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 656.1867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0031 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0565 YY= -27.3174 ZZ= -33.6113 XY= -1.6099 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3947 YY= 7.3443 ZZ= 1.0504 XY= -1.6099 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0012 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0160 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.9418 YYYY= -435.1738 ZZZZ= -25.8325 XXXY= -4.1284 XXXZ= 0.0000 YYYX= -23.2790 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -155.5005 XXZZ= -39.7886 YYZZ= -93.9740 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8134 N-N= 2.339520617307D+02 E-N=-1.360084220128D+03 KE= 3.772617146840D+02 Symmetry A KE= 1.884729677136D+02 Symmetry B KE= 1.887887469704D+02 1\1\GINC-BERTOZZI\FOpt\RB3LYP\6-31G\C2H4O4\SOPHIYA\16-Jul-2026\0\\# op t b3lyp/6-31g geom=connectivity\\Title Card Required\\0,1\C,1.53179917 9,0.0455177135,0.0726662786\H,0.7348941511,0.7595427863,-0.1340292369\ O,2.6963999578,0.6447698272,0.30712153\H,3.4653704249,0.0031325675,0.5 035978208\O,1.3252486607,-1.1871286601,0.0772560081\C,4.3345389813,-2. 4039683554,0.7937683131\H,5.1318454986,-3.1180669194,0.9986537021\O,3. 1697380056,-3.0031838239,0.5602156549\O,4.5409385427,-1.1712943498,0.7 898591767\H,2.4008237938,-2.3615568615,0.3634857357\\Version=EM64L-G09 RevC.01\State=1-A\HF=-379.4093335\RMSD=2.858e-09\RMSF=6.632e-05\Dipole =0.0002614,-0.0000478,-0.0011784\Quadrupole=0.969811,-1.8578242,0.8880 131,-5.6687441,0.2720346,-1.1502028\PG=C02 [X(C2H4O4)]\\@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 31.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 16 16:20:58 2026.