Entering Gaussian System, Link 0=g09 Input=formicacid-scan.com Output=formicacid-scan.log Initial command: /home/srr/g09/l1.exe /scratch/Gau-875205.inp -scrdir=/scratch/ Entering Link 1 = /home/srr/g09/l1.exe PID= 875207. 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. 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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 27-Jul-2026 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %mem=2GB %chk=formicacid-scan.chk -------------------------- # opt=z-matrix b3lyp/6-31g -------------------------- 1/10=7,14=-1,18=40,26=3,38=1/1,3; 2/12=2,17=6,18=5,29=3,40=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; 7/29=1/1,2,3,16; 1/10=7,14=-1,18=40/3(2); 2/29=3/2; 99//99; 2/29=3/2; 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=40/3(-5); 2/29=3/2; 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 H 1 B1 O 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 O 1 B4 3 A3 4 D2 0 C 5 B5 1 A4 3 D3 0 H 6 B6 5 A5 1 D4 0 O 6 B7 5 A6 1 D5 0 O 6 B8 5 A7 1 D6 0 H 8 B9 6 A8 5 D7 0 Variables: B1 1.08978 B2 1.33055 B4 1.24984 B5 3.32414 B6 1.08978 B7 1.33055 B8 1.24984 B9 1.0206 A1 112.23347 A2 114.22075 A3 126.02834 A4 102.25182 A5 160.51359 A6 48.28017 A7 77.74818 A8 114.22075 D1 -179.93853 D2 0.05126 D3 -0.04592 D4 -179.85322 D5 179.99633 D6 0.03274 D7 0.00725 Constants: B3 0.9 Scan 10 0.02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0898 estimate D2E/DX2 ! ! B2 1.3306 estimate D2E/DX2 ! ! B4 1.2498 estimate D2E/DX2 ! ! B5 3.3241 estimate D2E/DX2 ! ! B6 1.0898 estimate D2E/DX2 ! ! B7 1.3306 estimate D2E/DX2 ! ! B8 1.2498 estimate D2E/DX2 ! ! B9 1.0206 estimate D2E/DX2 ! ! A1 112.2335 estimate D2E/DX2 ! ! A2 114.2207 estimate D2E/DX2 ! ! A3 126.0283 estimate D2E/DX2 ! ! A4 102.2518 estimate D2E/DX2 ! ! A5 160.5136 estimate D2E/DX2 ! ! A6 48.2802 estimate D2E/DX2 ! ! A7 77.7482 estimate D2E/DX2 ! ! A8 114.2207 estimate D2E/DX2 ! ! D1 -179.9385 estimate D2E/DX2 ! ! D2 0.0513 estimate D2E/DX2 ! ! D3 -0.0459 estimate D2E/DX2 ! ! D4 -179.8532 estimate D2E/DX2 ! ! D5 179.9963 estimate D2E/DX2 ! ! D6 0.0327 estimate D2E/DX2 ! ! D7 0.0073 estimate D2E/DX2 ! ! B3 0.9 Scan ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of optimizations in scan= 11 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089777( 1) 3 3 O 1 1.330551( 2) 2 112.233( 10) 4 4 H 3 0.900000( 3) 1 114.221( 11) 2 -179.939( 18) 0 5 5 O 1 1.249840( 4) 3 126.028( 12) 4 0.051( 19) 0 6 6 C 5 3.324141( 5) 1 102.252( 13) 3 -0.046( 20) 0 7 7 H 6 1.089777( 6) 5 160.514( 14) 1 -179.853( 21) 0 8 8 O 6 1.330551( 7) 5 48.280( 15) 1 179.996( 22) 0 9 9 O 6 1.249840( 8) 5 77.748( 16) 1 0.033( 23) 0 10 10 H 8 1.020597( 9) 6 114.221( 17) 5 0.007( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089777 3 8 0 1.231624 0.000000 -0.503456 4 1 0 1.262834 0.000881 -1.402914 5 8 0 -1.062940 0.000180 -0.657464 6 6 0 0.045936 0.003226 -3.791200 7 1 0 0.045936 0.005080 -4.880975 8 8 0 -1.185689 0.002300 -3.287744 9 8 0 1.108875 0.002348 -3.133736 10 1 0 -1.221081 0.001562 -2.267762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089777 0.000000 3 O 1.330551 2.013775 0.000000 4 H 1.887570 2.794327 0.900000 0.000000 5 O 1.249840 2.045163 2.299727 2.442319 0.000000 6 C 3.791479 4.881194 3.495014 2.680439 3.324141 7 H 4.881194 5.970931 4.535257 3.684802 4.366655 8 O 3.495014 4.535257 3.687231 3.089960 2.633144 9 O 3.324141 4.366655 2.633144 1.737657 3.293738 10 H 2.575613 3.572689 3.021347 2.630170 1.618045 6 7 8 9 10 6 C 0.000000 7 H 1.089777 0.000000 8 O 1.330551 2.013775 0.000000 9 O 1.249840 2.045163 2.299727 0.000000 10 H 1.981463 2.904174 1.020597 2.485680 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885081 0.175443 0.000246 2 1 0 -2.971310 0.263310 0.001174 3 8 0 -1.482568 -1.092764 -0.000216 4 1 0 -0.588555 -1.196395 -0.000102 5 8 0 -1.144055 1.181912 -0.000103 6 6 0 1.890073 -0.176022 0.000246 7 1 0 2.976301 -0.263888 0.001173 8 8 0 1.487560 1.092186 -0.000217 9 8 0 1.149046 -1.182490 -0.000103 10 1 0 0.473752 1.209702 -0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8299375 2.3341357 1.6667986 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 234.3585389935 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.397996643 A.U. after 15 cycles Convg = 0.4934D-08 -V/T = 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21159 -19.20029 -19.19049 -19.17171 -10.36705 Alpha occ. eigenvalues -- -10.34940 -1.16061 -1.12794 -1.07000 -1.04042 Alpha occ. eigenvalues -- -0.71896 -0.67545 -0.57766 -0.54220 -0.51185 Alpha occ. eigenvalues -- -0.48917 -0.47590 -0.45672 -0.42721 -0.38119 Alpha occ. eigenvalues -- -0.35340 -0.33149 -0.32321 -0.30433 Alpha virt. eigenvalues -- -0.04604 -0.02844 0.10077 0.12004 0.15218 Alpha virt. eigenvalues -- 0.16311 0.23492 0.26473 0.28009 0.34267 Alpha virt. eigenvalues -- 0.48372 0.50686 0.51903 0.55874 0.59419 Alpha virt. eigenvalues -- 0.65827 0.68609 0.75716 0.76078 0.80136 Alpha virt. eigenvalues -- 0.85591 0.86083 0.86236 0.90371 0.94676 Alpha virt. eigenvalues -- 0.96111 1.00554 1.01771 1.13599 1.18182 Alpha virt. eigenvalues -- 1.24345 1.27868 1.30772 1.47085 1.63909 Alpha virt. eigenvalues -- 1.66444 1.74907 1.92046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.640306 0.378218 0.237207 -0.020787 0.382526 0.002108 2 H 0.378218 0.578230 -0.081353 0.003728 -0.063617 0.000021 3 O 0.237207 -0.081353 8.221490 0.222946 -0.085466 0.000813 4 H -0.020787 0.003728 0.222946 0.319357 0.003741 -0.006182 5 O 0.382526 -0.063617 -0.085466 0.003741 8.174186 0.001850 6 C 0.002108 0.000021 0.000813 -0.006182 0.001850 4.656701 7 H 0.000019 -0.000001 -0.000074 0.000904 -0.000077 0.374862 8 O 0.001308 -0.000079 0.000338 -0.000957 -0.035622 0.215419 9 O 0.001315 -0.000054 -0.030433 0.081685 -0.001449 0.393555 10 H -0.007289 0.000913 -0.000958 0.001791 0.083112 -0.016933 7 8 9 10 1 C 0.000019 0.001308 0.001315 -0.007289 2 H -0.000001 -0.000079 -0.000054 0.000913 3 O -0.000074 0.000338 -0.030433 -0.000958 4 H 0.000904 -0.000957 0.081685 0.001791 5 O -0.000077 -0.035622 -0.001449 0.083112 6 C 0.374862 0.215419 0.393555 -0.016933 7 H 0.598671 -0.085152 -0.064751 0.003859 8 O -0.085152 8.330069 -0.087304 0.196215 9 O -0.064751 -0.087304 8.167173 0.003531 10 H 0.003859 0.196215 0.003531 0.306921 Mulliken atomic charges: 1 1 C 0.385069 2 H 0.183994 3 O -0.484511 4 H 0.393774 5 O -0.459184 6 C 0.377786 7 H 0.171737 8 O -0.534236 9 O -0.463268 10 H 0.428839 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.569063 3 O -0.090736 5 O -0.459184 6 C 0.549523 8 O -0.105397 9 O -0.463268 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 656.3120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5508 Y= 0.0558 Z= 0.0030 Tot= 0.5537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3340 YY= -42.8631 ZZ= -33.5076 XY= -1.9983 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2342 YY= -8.2949 ZZ= 1.0607 XY= -1.9983 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3700 YYY= -0.0812 ZZZ= -0.0012 XYY= -0.7381 XXY= -0.1776 XXZ= 0.0158 XZZ= -0.3078 YZZ= -0.0920 YYZ= 0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.7925 YYYY= -223.1386 ZZZZ= -25.7366 XXXY= -24.3512 XXXZ= -0.0016 YYYX= 4.0695 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -153.5255 XXZZ= -94.0302 YYZZ= -39.5308 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0280 N-N= 2.343585389935D+02 E-N=-1.360948302579D+03 KE= 3.774649208899D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007263991 0.000013352 0.003832424 2 1 0.000501228 -0.000022577 -0.000694084 3 8 -0.005047310 -0.000079681 0.115005237 4 1 0.009263328 0.000077863 -0.117363687 5 8 0.004052898 0.000009858 0.002540458 6 6 0.007076670 0.000016091 -0.000101663 7 1 -0.000895985 -0.000020924 -0.000458066 8 8 -0.003488608 0.000026640 0.002417196 9 8 -0.004487133 0.000011181 -0.001893521 10 1 0.000288904 -0.000031803 -0.003284294 ------------------------------------------------------------------- Cartesian Forces: Max 0.117363687 RMS 0.030169803 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000694( 1) 3 O 1 0.004795( 2) 2 -0.000850( 10) 4 H 3 0.117614( 3) 1 0.008823( 11) 2 -0.000043( 18) 0 5 O 1 -0.001756( 4) 3 0.006495( 12) 4 -0.000011( 19) 0 6 C 5 0.002628( 5) 1 0.011226( 13) 3 -0.000023( 20) 0 7 H 6 0.000458( 6) 5 -0.001845( 14) 1 -0.000016( 21) 0 8 O 6 0.002634( 7) 5 0.004725( 15) 1 0.000011( 22) 0 9 O 6 -0.004812( 8) 5 -0.001771( 16) 1 -0.000019( 23) 0 10 H 8 -0.003292( 9) 6 -0.000337( 17) 5 -0.000060( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.117614350 RMS 0.024310063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00944 0.01236 0.01790 0.02610 0.06976 Eigenvalues --- 0.11035 0.16000 0.16000 0.19769 0.19879 Eigenvalues --- 0.21604 0.25000 0.34838 0.34838 0.44243 Eigenvalues --- 0.53121 0.59376 0.59376 0.66907 0.67397 Eigenvalues --- 0.83296 0.83296 0.910001000.00000 RFO step: Lambda=-1.78256692D-03 EMin= 9.44299501D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05938 -0.00069 0.00000 -0.00198 -0.00198 2.05740 B2 2.51438 0.00479 0.00000 0.00805 0.00805 2.52243 B4 2.36185 -0.00176 0.00000 -0.00210 -0.00210 2.35975 B5 6.28172 0.00263 0.00000 0.18586 0.18586 6.46758 B6 2.05938 0.00046 0.00000 0.00131 0.00131 2.06069 B7 2.51438 0.00263 0.00000 0.00442 0.00442 2.51880 B8 2.36185 -0.00481 0.00000 -0.00576 -0.00576 2.35609 B9 1.92865 -0.00329 0.00000 -0.00741 -0.00741 1.92124 A1 1.95884 -0.00085 0.00000 -0.01300 -0.01300 1.94585 A2 1.99353 0.00882 0.00000 0.05454 0.05454 2.04807 A3 2.19961 0.00649 0.00000 0.02082 0.02082 2.22043 A4 1.78463 0.01123 0.00000 0.04458 0.04458 1.82922 A5 2.80149 -0.00185 0.00000 0.00190 0.00190 2.80339 A6 0.84265 0.00473 0.00000 0.01025 0.01025 0.85289 A7 1.35696 -0.00177 0.00000 -0.00701 -0.00701 1.34995 A8 1.99353 -0.00034 0.00000 -0.00208 -0.00208 1.99144 D1 -3.14052 -0.00004 0.00000 -0.00107 -0.00107 -3.14159 D2 0.00089 -0.00001 0.00000 -0.00087 -0.00087 0.00003 D3 -0.00080 -0.00002 0.00000 -0.00018 -0.00018 -0.00098 D4 -3.13903 -0.00002 0.00000 -0.00020 -0.00020 -3.13923 D5 3.14153 0.00001 0.00000 -0.00015 -0.00015 3.14138 D6 0.00057 -0.00002 0.00000 -0.00007 -0.00007 0.00051 D7 0.00013 -0.00006 0.00000 -0.00078 -0.00078 -0.00065 B3 1.70075 0.11761 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.011226 0.000450 NO RMS Force 0.003903 0.000300 NO Maximum Displacement 0.185862 0.001800 NO RMS Displacement 0.041057 0.001200 NO Predicted change in Energy=-9.273444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.088728( 1) 3 3 O 1 1.334812( 2) 2 111.489( 10) 4 4 H 3 0.900000( 3) 1 117.346( 11) 2 -180.000( 18) 0 5 5 O 1 1.248727( 4) 3 127.221( 12) 4 0.001( 19) 0 6 6 C 5 3.422495( 5) 1 104.806( 13) 3 -0.056( 20) 0 7 7 H 6 1.090469( 6) 5 160.622( 14) 1 -179.865( 21) 0 8 8 O 6 1.332892( 7) 5 48.867( 15) 1 179.988( 22) 0 9 9 O 6 1.246789( 8) 5 77.347( 16) 1 0.029( 23) 0 10 10 H 8 1.016675( 9) 6 114.101( 17) 5 -0.037( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.088728 3 8 0 1.242028 0.000000 -0.488969 4 1 0 1.333864 -0.000001 -1.384271 5 8 0 -1.067101 -0.000028 -0.648547 6 6 0 -0.096009 0.003136 -3.930382 7 1 0 -0.151067 0.004846 -5.019459 8 8 0 -1.307444 0.001846 -3.374482 9 8 0 0.993011 0.002593 -3.323327 10 1 0 -1.297720 0.000488 -2.357855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088728 0.000000 3 O 1.334812 2.007924 0.000000 4 H 1.922342 2.809790 0.900000 0.000000 5 O 1.248727 2.038831 2.314636 2.511160 0.000000 6 C 3.931556 5.020029 3.692381 2.920142 3.422495 7 H 5.021734 6.110057 4.739840 3.926784 4.465872 8 O 3.618915 4.650770 3.850454 3.307182 2.736511 9 O 3.468512 4.522423 2.845277 1.968787 3.376169 10 H 2.691386 3.682800 3.153261 2.805905 1.724796 6 7 8 9 10 6 C 0.000000 7 H 1.090469 0.000000 8 O 1.332892 2.010762 0.000000 9 O 1.246789 2.045919 2.301024 0.000000 10 H 1.979130 2.898097 1.016675 2.485878 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.946610 0.205232 0.000347 2 1 0 -3.026941 0.340186 0.001233 3 8 0 -1.615370 -1.087828 -0.000290 4 1 0 -0.738357 -1.289934 -0.001038 5 8 0 -1.170791 1.183711 -0.000003 6 6 0 1.965362 -0.186697 0.000303 7 1 0 3.052865 -0.267062 0.001137 8 8 0 1.563914 1.084303 -0.000301 9 8 0 1.227997 -1.192070 0.000044 10 1 0 0.553921 1.200672 -0.000834 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8012215 2.1215496 1.5534438 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 229.8153564091 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.397105736 A.U. after 13 cycles Convg = 0.4901D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011659264 -0.000002261 -0.000128545 2 1 0.001695963 0.000002057 0.000333164 3 8 -0.007438702 -0.000013290 0.105615397 4 1 0.007617468 0.000024743 -0.111517072 5 8 0.008578625 -0.000004866 -0.001436438 6 6 0.010337969 0.000010424 -0.000397003 7 1 -0.001131334 -0.000003872 -0.000236393 8 8 -0.005518246 -0.000022646 0.009355025 9 8 -0.003253708 -0.000012976 0.003574457 10 1 0.000771230 0.000022687 -0.005162592 ------------------------------------------------------------------- Cartesian Forces: Max 0.111517072 RMS 0.028399281 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000333( 1) 3 O 1 0.002328( 2) 2 -0.003518( 10) 4 H 3 0.111712( 3) 1 -0.006465( 11) 2 0.000003( 18) 0 5 O 1 -0.011320( 4) 3 -0.023670( 12) 4 0.000034( 19) 0 6 C 5 -0.006498( 5) 1 -0.023167( 13) 3 0.000059( 20) 0 7 H 6 0.000293( 6) 5 -0.002304( 14) 1 -0.000004( 21) 0 8 O 6 0.006063( 7) 5 -0.006187( 15) 1 0.000003( 22) 0 9 O 6 -0.001102( 8) 5 -0.011089( 16) 1 0.000022( 23) 0 10 H 8 -0.005155( 9) 6 -0.001577( 17) 5 0.000027( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.111712272 RMS 0.024187098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 DE= 8.91D-04 DEPred=-9.27D-04 R=-9.61D-01 Trust test=-9.61D-01 RLast= 2.01D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.70875. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05740 0.00033 0.00140 0.00000 0.00140 2.05880 B2 2.52243 0.00233 -0.00571 0.00000 -0.00571 2.51672 B4 2.35975 -0.01132 0.00149 0.00000 0.00149 2.36124 B5 6.46758 -0.00650 -0.13173 0.00000 -0.13173 6.33585 B6 2.06069 0.00029 -0.00093 0.00000 -0.00093 2.05976 B7 2.51880 0.00606 -0.00313 0.00000 -0.00313 2.51567 B8 2.35609 -0.00110 0.00409 0.00000 0.00409 2.36018 B9 1.92124 -0.00516 0.00525 0.00000 0.00525 1.92649 A1 1.94585 -0.00352 0.00921 0.00000 0.00921 1.95506 A2 2.04807 -0.00647 -0.03865 0.00000 -0.03865 2.00941 A3 2.22043 -0.02367 -0.01476 0.00000 -0.01476 2.20567 A4 1.82922 -0.02317 -0.03160 0.00000 -0.03160 1.79762 A5 2.80339 -0.00230 -0.00135 0.00000 -0.00135 2.80204 A6 0.85289 -0.00619 -0.00726 0.00000 -0.00726 0.84563 A7 1.34995 -0.01109 0.00497 0.00000 0.00497 1.35492 A8 1.99144 -0.00158 0.00148 0.00000 0.00148 1.99292 D1 -3.14159 0.00000 0.00076 0.00000 0.00076 -3.14083 D2 0.00003 0.00003 0.00062 0.00000 0.00062 0.00064 D3 -0.00098 0.00006 0.00013 0.00000 0.00013 -0.00085 D4 -3.13923 0.00000 0.00014 0.00000 0.00014 -3.13909 D5 3.14138 0.00000 0.00010 0.00000 0.00010 3.14149 D6 0.00051 0.00002 0.00005 0.00000 0.00005 0.00055 D7 -0.00065 0.00003 0.00055 0.00000 0.00055 -0.00010 B3 1.70075 0.11171 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.023670 0.000450 NO RMS Force 0.008238 0.000300 NO Maximum Displacement 0.131730 0.001800 NO RMS Displacement 0.029099 0.001200 NO Predicted change in Energy=-5.394684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089472( 1) 3 3 O 1 1.331792( 2) 2 112.017( 10) 4 4 H 3 0.900000( 3) 1 115.131( 11) 2 -179.956( 18) 0 5 5 O 1 1.249516( 4) 3 126.376( 12) 4 0.037( 19) 0 6 6 C 5 3.352786( 5) 1 102.996( 13) 3 -0.049( 20) 0 7 7 H 6 1.089979( 6) 5 160.545( 14) 1 -179.857( 21) 0 8 8 O 6 1.331233( 7) 5 48.451( 15) 1 179.994( 22) 0 9 9 O 6 1.248951( 8) 5 77.631( 16) 1 0.032( 23) 0 10 10 H 8 1.019454( 9) 6 114.186( 17) 5 -0.006( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089472 3 8 0 1.234672 0.000000 -0.499256 4 1 0 1.283566 0.000619 -1.397927 5 8 0 -1.064159 0.000119 -0.654869 6 6 0 0.005896 0.003207 -3.832313 7 1 0 -0.010138 0.005021 -4.922172 8 8 0 -1.220081 0.002173 -3.313506 9 8 0 1.076675 0.002427 -3.189420 10 1 0 -1.242300 0.001252 -2.294294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089472 0.000000 3 O 1.331792 2.012081 0.000000 4 H 1.897825 2.799052 0.900000 0.000000 5 O 1.249516 2.043321 2.304092 2.462508 0.000000 6 C 3.832319 4.921789 3.552347 2.749306 3.352786 7 H 4.922185 6.011654 4.594754 3.754197 4.395550 8 O 3.530994 4.568896 3.734410 3.152410 2.663205 9 O 3.366249 4.412272 2.694801 1.803401 3.317698 10 H 2.609041 3.604606 3.059012 2.680200 1.649075 6 7 8 9 10 6 C 0.000000 7 H 1.089979 0.000000 8 O 1.331233 2.012902 0.000000 9 O 1.248951 2.045385 2.300105 0.000000 10 H 1.980783 2.902410 1.019454 2.485739 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903087 0.184327 0.000276 2 1 0 -2.987803 0.286009 0.001191 3 8 0 -1.521245 -1.091552 -0.000239 4 1 0 -0.631060 -1.224107 -0.000378 5 8 0 -1.151756 1.182721 -0.000074 6 6 0 1.911949 -0.179221 0.000263 7 1 0 2.998549 -0.264976 0.001163 8 8 0 1.509828 1.089826 -0.000241 9 8 0 1.171924 -1.185324 -0.000059 10 1 0 0.497139 1.207073 -0.000304 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8205632 2.2693354 1.6327535 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 232.9887445962 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.398244222 A.U. after 13 cycles Convg = 0.4909D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008723305 0.000009762 0.002511599 2 1 0.000878403 -0.000015194 -0.000400704 3 8 -0.005581364 -0.000060265 0.111563733 4 1 0.008561473 0.000063342 -0.115699529 5 8 0.005468095 0.000004890 0.001233298 6 6 0.008160088 0.000014184 0.000025077 7 1 -0.000974515 -0.000015714 -0.000395478 8 8 -0.004211927 0.000011800 0.004733602 9 8 -0.004067639 0.000002356 0.000361018 10 1 0.000490690 -0.000015160 -0.003932617 ------------------------------------------------------------------- Cartesian Forces: Max 0.115699529 RMS 0.029547864 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000401( 1) 3 O 1 0.004313( 2) 2 -0.001628( 10) 4 H 3 0.115994( 3) 1 0.003849( 11) 2 -0.000029( 18) 0 5 O 1 -0.005204( 4) 3 -0.004616( 12) 4 0.000005( 19) 0 6 C 5 -0.000943( 5) 1 -0.002668( 13) 3 0.000007( 20) 0 7 H 6 0.000410( 6) 5 -0.001995( 14) 1 -0.000013( 21) 0 8 O 6 0.003739( 7) 5 0.001013( 15) 1 0.000009( 22) 0 9 O 6 -0.003302( 8) 5 -0.005672( 16) 1 -0.000005( 23) 0 10 H 8 -0.003942( 9) 6 -0.000780( 17) 5 -0.000033( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.115993799 RMS 0.023827135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 ITU= 0 -1 0 Eigenvalues --- -0.02077 0.00944 0.01790 0.02610 0.06976 Eigenvalues --- 0.11035 0.15903 0.16138 0.19769 0.20618 Eigenvalues --- 0.21552 0.34225 0.34837 0.34871 0.44215 Eigenvalues --- 0.56559 0.59264 0.59503 0.66907 0.67333 Eigenvalues --- 0.83224 0.83609 0.916231000.00000 RFO step: Lambda=-2.08879991D-02 EMin=-2.07716836D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.79D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= 8.40D-05. Quartic linear search produced a step of 0.00038. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05880 -0.00040 0.00000 0.00013 0.00013 2.05894 B2 2.51672 0.00431 0.00000 0.00259 0.00259 2.51932 B4 2.36124 -0.00520 0.00000 -0.00657 -0.00657 2.35467 B5 6.33585 -0.00094 0.00002 0.13940 0.13942 6.47527 B6 2.05976 0.00041 0.00000 0.00050 0.00050 2.06026 B7 2.51567 0.00374 0.00000 0.00473 0.00473 2.52040 B8 2.36018 -0.00330 0.00000 -0.00036 -0.00036 2.35981 B9 1.92649 -0.00394 0.00000 -0.00572 -0.00572 1.92076 A1 1.95506 -0.00163 0.00000 0.00778 0.00778 1.96283 A2 2.00941 0.00385 0.00001 -0.00472 -0.00471 2.00470 A3 2.20567 -0.00462 0.00000 -0.02964 -0.02964 2.17604 A4 1.79762 -0.00267 0.00000 -0.04347 -0.04347 1.75415 A5 2.80204 -0.00199 0.00000 0.00101 0.00101 2.80306 A6 0.84563 0.00101 0.00000 -0.00036 -0.00036 0.84527 A7 1.35492 -0.00567 0.00000 -0.00928 -0.00928 1.34564 A8 1.99292 -0.00078 0.00000 -0.00471 -0.00471 1.98821 D1 -3.14083 -0.00003 0.00000 -0.00071 -0.00072 -3.14155 D2 0.00064 0.00001 0.00000 -0.00073 -0.00073 -0.00008 D3 -0.00085 0.00001 0.00000 0.00016 0.00016 -0.00069 D4 -3.13909 -0.00001 0.00000 -0.00013 -0.00013 -3.13922 D5 3.14149 0.00001 0.00000 -0.00016 -0.00016 3.14132 D6 0.00055 -0.00001 0.00000 0.00003 0.00003 0.00058 D7 -0.00010 -0.00003 0.00000 -0.00028 -0.00028 -0.00038 B3 1.70075 0.11599 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.005672 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.139423 0.001800 NO RMS Displacement 0.030622 0.001200 NO Predicted change in Energy=-4.652277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089542( 1) 3 3 O 1 1.333164( 2) 2 112.462( 10) 4 4 H 3 0.900000( 3) 1 114.861( 11) 2 -179.997( 18) 0 5 5 O 1 1.246039( 4) 3 124.678( 12) 4 -0.005( 19) 0 6 6 C 5 3.426565( 5) 1 100.505( 13) 3 -0.040( 20) 0 7 7 H 6 1.090243( 6) 5 160.603( 14) 1 -179.864( 21) 0 8 8 O 6 1.333736( 7) 5 48.431( 15) 1 179.985( 22) 0 9 9 O 6 1.248760( 8) 5 77.100( 16) 1 0.034( 23) 0 10 10 H 8 1.016425( 9) 6 113.916( 17) 5 -0.022( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089542 3 8 0 1.232020 0.000000 -0.509365 4 1 0 1.269691 0.000037 -1.408576 5 8 0 -1.046669 0.000132 -0.676090 6 6 0 0.256600 0.002767 -3.845133 7 1 0 0.312864 0.004405 -4.933922 8 8 0 -1.002839 0.001782 -3.406195 9 8 0 1.276323 0.001883 -3.124325 10 1 0 -1.086156 0.000779 -2.393192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089542 0.000000 3 O 1.333164 2.018508 0.000000 4 H 1.896366 2.802268 0.900000 0.000000 5 O 1.246039 2.052552 2.284780 2.429415 0.000000 6 C 3.853687 4.941343 3.475457 2.638782 3.426565 7 H 4.943834 6.031585 4.519023 3.652889 4.469617 8 O 3.550754 4.606228 3.658719 3.025703 2.730458 9 O 3.374968 4.402916 2.615336 1.715762 3.374929 10 H 2.628136 3.648173 2.987096 2.553328 1.717556 6 7 8 9 10 6 C 0.000000 7 H 1.090243 0.000000 8 O 1.333736 2.016191 0.000000 9 O 1.248760 2.050098 2.296525 0.000000 10 H 1.977658 2.900445 1.016425 2.473027 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925272 0.129143 0.000251 2 1 0 -3.014798 0.134944 0.001004 3 8 0 -1.422475 -1.105572 -0.000177 4 1 0 -0.523477 -1.148031 -0.000764 5 8 0 -1.243619 1.172197 -0.000020 6 6 0 1.918441 -0.147928 0.000344 7 1 0 3.006916 -0.209989 0.001226 8 8 0 1.486215 1.113830 -0.000259 9 8 0 1.192213 -1.163799 -0.000104 10 1 0 0.473669 1.202540 -0.000557 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8529007 2.2704792 1.6358819 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.3015786884 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.397423560 A.U. after 13 cycles Convg = 0.2678D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376354 0.000015476 -0.000883143 2 1 -0.000003422 -0.000005135 -0.000777315 3 8 -0.004222356 -0.000026167 0.119856740 4 1 0.010644046 0.000023722 -0.115882391 5 8 -0.001731041 -0.000006353 -0.001678837 6 6 0.006607990 -0.000013806 0.001404502 7 1 -0.000731739 -0.000003667 0.000266221 8 8 -0.003123642 0.000008071 0.004655263 9 8 -0.004693875 0.000007035 -0.004487235 10 1 -0.001369607 0.000000824 -0.002473805 ------------------------------------------------------------------- Cartesian Forces: Max 0.119856740 RMS 0.030584540 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000777( 1) 3 O 1 0.004416( 2) 2 0.000169( 10) 4 H 3 0.116226( 3) 1 0.009838( 11) 2 -0.000010( 18) 0 5 O 1 0.005491( 4) 3 0.025441( 12) 4 0.000039( 19) 0 6 C 5 -0.000672( 5) 1 0.023576( 13) 3 0.000034( 20) 0 7 H 6 -0.000304( 6) 5 -0.001477( 14) 1 -0.000003( 21) 0 8 O 6 0.004961( 7) 5 0.001547( 15) 1 0.000025( 22) 0 9 O 6 -0.006423( 8) 5 0.002253( 16) 1 -0.000004( 23) 0 10 H 8 -0.002353( 9) 6 0.003011( 17) 5 -0.000002( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.116226359 RMS 0.024957737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 4 3 ITU= 0 0 -1 0 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.88397. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05894 -0.00078 -0.00012 0.00000 -0.00012 2.05882 B2 2.51932 0.00442 -0.00229 0.00000 -0.00229 2.51702 B4 2.35467 0.00549 0.00581 0.00000 0.00581 2.36048 B5 6.47527 -0.00067 -0.12325 0.00000 -0.12325 6.35203 B6 2.06026 -0.00030 -0.00044 0.00000 -0.00044 2.05982 B7 2.52040 0.00496 -0.00418 0.00000 -0.00418 2.51621 B8 2.35981 -0.00642 0.00032 0.00000 0.00032 2.36013 B9 1.92076 -0.00235 0.00506 0.00000 0.00506 1.92583 A1 1.96283 0.00017 -0.00687 0.00000 -0.00687 1.95596 A2 2.00470 0.00984 0.00416 0.00000 0.00416 2.00887 A3 2.17604 0.02544 0.02620 0.00000 0.02620 2.20223 A4 1.75415 0.02358 0.03842 0.00000 0.03842 1.79257 A5 2.80306 -0.00148 -0.00089 0.00000 -0.00089 2.80216 A6 0.84527 0.00155 0.00032 0.00000 0.00032 0.84559 A7 1.34564 0.00225 0.00820 0.00000 0.00820 1.35384 A8 1.98821 0.00301 0.00416 0.00000 0.00416 1.99237 D1 -3.14155 -0.00001 0.00063 0.00000 0.00063 -3.14092 D2 -0.00008 0.00004 0.00064 0.00000 0.00064 0.00056 D3 -0.00069 0.00003 -0.00014 0.00000 -0.00014 -0.00083 D4 -3.13922 0.00000 0.00011 0.00000 0.00011 -3.13910 D5 3.14132 0.00003 0.00014 0.00000 0.00014 3.14147 D6 0.00058 0.00000 -0.00003 0.00000 -0.00003 0.00056 D7 -0.00038 0.00000 0.00025 0.00000 0.00025 -0.00013 B3 1.70075 0.11623 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.025441 0.000450 NO RMS Force 0.007915 0.000300 NO Maximum Displacement 0.123245 0.001800 NO RMS Displacement 0.027069 0.001200 NO Predicted change in Energy=-4.594836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089480( 1) 3 3 O 1 1.331951( 2) 2 112.068( 10) 4 4 H 3 0.900000( 3) 1 115.100( 11) 2 -179.961( 18) 0 5 5 O 1 1.249112( 4) 3 126.179( 12) 4 0.032( 19) 0 6 6 C 5 3.361347( 5) 1 102.707( 13) 3 -0.048( 20) 0 7 7 H 6 1.090009( 6) 5 160.552( 14) 1 -179.857( 21) 0 8 8 O 6 1.331523( 7) 5 48.449( 15) 1 179.993( 22) 0 9 9 O 6 1.248929( 8) 5 77.570( 16) 1 0.032( 23) 0 10 10 H 8 1.019103( 9) 6 114.155( 17) 5 -0.008( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089480 3 8 0 1.234368 0.000000 -0.500429 4 1 0 1.281960 0.000552 -1.399170 5 8 0 -1.062152 0.000120 -0.657355 6 6 0 0.034753 0.003158 -3.834688 7 1 0 0.027108 0.004952 -4.924669 8 8 0 -1.195369 0.002130 -3.325026 9 8 0 1.099907 0.002365 -3.182561 10 1 0 -1.224705 0.001199 -2.306346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089480 0.000000 3 O 1.331951 2.012828 0.000000 4 H 1.897656 2.799429 0.900000 0.000000 5 O 1.249112 2.044406 2.301875 2.458689 0.000000 6 C 3.834846 4.924291 3.543496 2.736289 3.361347 7 H 4.924746 6.014212 4.586000 3.742167 4.404143 8 O 3.533371 4.573486 3.725852 3.137847 2.670997 9 O 3.367268 4.411364 2.685501 1.792660 3.324330 10 H 2.611348 3.609922 3.050963 2.665772 1.656985 6 7 8 9 10 6 C 0.000000 7 H 1.090009 0.000000 8 O 1.331523 2.013284 0.000000 9 O 1.248929 2.045934 2.299693 0.000000 10 H 1.980420 2.902182 1.019103 2.484265 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905788 0.178075 0.000273 2 1 0 -2.991490 0.268721 0.001170 3 8 0 -1.509795 -1.093649 -0.000232 4 1 0 -0.618130 -1.215853 -0.000423 5 8 0 -1.162340 1.181852 -0.000068 6 6 0 1.912714 -0.175608 0.000272 7 1 0 2.999553 -0.258677 0.001170 8 8 0 1.507166 1.092653 -0.000243 9 8 0 1.174225 -1.182811 -0.000064 10 1 0 0.494459 1.206643 -0.000334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8227614 2.2697198 1.6331255 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.0195561518 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.398258989 A.U. after 13 cycles Convg = 0.3564D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007868088 0.000010426 0.002091835 2 1 0.000774852 -0.000014008 -0.000445742 3 8 -0.005404322 -0.000056467 0.112497075 4 1 0.008766407 0.000058843 -0.115775665 5 8 0.004632001 0.000003676 0.000850505 6 6 0.007986909 0.000010847 0.000225069 7 1 -0.000940707 -0.000014335 -0.000318224 8 8 -0.004074095 0.000011313 0.004745778 9 8 -0.004160201 0.000002999 -0.000143210 10 1 0.000287243 -0.000013295 -0.003727421 ------------------------------------------------------------------- Cartesian Forces: Max 0.115775665 RMS 0.029659273 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000446( 1) 3 O 1 0.004348( 2) 2 -0.001417( 10) 4 H 3 0.116077( 3) 1 0.004476( 11) 2 -0.000027( 18) 0 5 O 1 -0.004032( 4) 3 -0.001409( 12) 4 0.000009( 19) 0 6 C 5 -0.001033( 5) 1 -0.000051( 13) 3 0.000010( 20) 0 7 H 6 0.000325( 6) 5 -0.001933( 14) 1 -0.000011( 21) 0 8 O 6 0.003888( 7) 5 0.000934( 15) 1 0.000011( 22) 0 9 O 6 -0.003623( 8) 5 -0.004839( 16) 1 -0.000005( 23) 0 10 H 8 -0.003734( 9) 6 -0.000346( 17) 5 -0.000029( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.116077263 RMS 0.023808981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 3 5 ITU= 0 0 0 -1 0 Eigenvalues --- 0.00944 0.01790 0.02610 0.03672 0.06976 Eigenvalues --- 0.11035 0.15699 0.16128 0.19769 0.20972 Eigenvalues --- 0.21709 0.34828 0.34836 0.37909 0.44294 Eigenvalues --- 0.59251 0.59362 0.64380 0.66907 0.67661 Eigenvalues --- 0.83221 0.84716 0.926631000.00000 RFO step: Lambda=-3.40061486D-04 EMin= 9.44295474D-03 Quartic linear search produced a step of -0.02635. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05882 -0.00045 0.00000 -0.00128 -0.00128 2.05753 B2 2.51702 0.00435 -0.00001 0.00736 0.00735 2.52438 B4 2.36048 -0.00403 0.00002 -0.00539 -0.00537 2.35511 B5 6.35203 -0.00103 -0.00043 -0.01286 -0.01329 6.33874 B6 2.05982 0.00032 0.00000 0.00107 0.00107 2.06089 B7 2.51621 0.00389 -0.00001 0.00636 0.00635 2.52256 B8 2.36013 -0.00362 0.00000 -0.00422 -0.00422 2.35591 B9 1.92583 -0.00373 0.00002 -0.00864 -0.00862 1.91721 A1 1.95596 -0.00142 -0.00002 -0.00303 -0.00306 1.95291 A2 2.00887 0.00448 0.00001 0.03006 0.03008 2.03894 A3 2.20223 -0.00141 0.00009 -0.00453 -0.00444 2.19780 A4 1.79257 -0.00005 0.00013 -0.00125 -0.00112 1.79145 A5 2.80216 -0.00193 0.00000 0.00143 0.00142 2.80358 A6 0.84559 0.00093 0.00000 0.00598 0.00598 0.85157 A7 1.35384 -0.00484 0.00003 -0.01040 -0.01037 1.34347 A8 1.99237 -0.00035 0.00001 -0.00331 -0.00329 1.98908 D1 -3.14092 -0.00003 0.00000 -0.00062 -0.00062 -3.14154 D2 0.00056 0.00001 0.00000 -0.00049 -0.00049 0.00007 D3 -0.00083 0.00001 0.00000 -0.00003 -0.00003 -0.00086 D4 -3.13910 -0.00001 0.00000 -0.00026 -0.00026 -3.13936 D5 3.14147 0.00001 0.00000 -0.00003 -0.00003 3.14144 D6 0.00056 -0.00001 0.00000 0.00003 0.00003 0.00059 D7 -0.00013 -0.00003 0.00000 -0.00047 -0.00047 -0.00060 B3 1.70075 0.11608 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.004839 0.000450 NO RMS Force 0.002386 0.000300 NO Maximum Displacement 0.030075 0.001800 NO RMS Displacement 0.007870 0.001200 NO Predicted change in Energy=-1.700959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.088801( 1) 3 3 O 1 1.335843( 2) 2 111.893( 10) 4 4 H 3 0.900000( 3) 1 116.823( 11) 2 -179.997( 18) 0 5 5 O 1 1.246271( 4) 3 125.924( 12) 4 0.004( 19) 0 6 6 C 5 3.354316( 5) 1 102.643( 13) 3 -0.049( 20) 0 7 7 H 6 1.090576( 6) 5 160.634( 14) 1 -179.872( 21) 0 8 8 O 6 1.334881( 7) 5 48.791( 15) 1 179.991( 22) 0 9 9 O 6 1.246694( 8) 5 76.975( 16) 1 0.034( 23) 0 10 10 H 8 1.014542( 9) 6 113.966( 17) 5 -0.034( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.088801 3 8 0 1.239502 0.000000 -0.498107 4 1 0 1.316838 0.000044 -1.394778 5 8 0 -1.054791 -0.000014 -0.663782 6 6 0 0.067090 0.002774 -3.824923 7 1 0 0.070386 0.004365 -4.915492 8 8 0 -1.173457 0.001687 -3.332023 9 8 0 1.117786 0.002064 -3.153892 10 1 0 -1.214115 0.000431 -2.318297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088801 0.000000 3 O 1.335843 2.013614 0.000000 4 H 1.918194 2.811090 0.900000 0.000000 5 O 1.246271 2.045514 2.300267 2.481729 0.000000 6 C 3.825512 4.914182 3.527359 2.732669 3.354316 7 H 4.915998 6.004707 4.569480 3.734848 4.398078 8 O 3.532617 4.573913 3.722023 3.155074 2.670879 9 O 3.346115 4.387470 2.658574 1.770341 3.304655 10 H 2.616978 3.616958 3.055049 2.694180 1.662169 6 7 8 9 10 6 C 0.000000 7 H 1.090576 0.000000 8 O 1.334881 2.013586 0.000000 9 O 1.246694 2.049461 2.298157 0.000000 10 H 1.977729 2.897479 1.014542 2.477092 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901189 0.184517 0.000308 2 1 0 -2.986575 0.270672 0.001092 3 8 0 -1.502724 -1.090513 -0.000220 4 1 0 -0.614984 -1.238559 -0.000832 5 8 0 -1.156024 1.183476 -0.000038 6 6 0 1.906433 -0.185024 0.000320 7 1 0 2.993323 -0.274606 0.001126 8 8 0 1.513241 1.090635 -0.000241 9 8 0 1.154365 -1.179328 -0.000050 10 1 0 0.505910 1.211380 -0.000762 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8297562 2.2859261 1.6420545 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.3349492153 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.398389949 A.U. after 12 cycles Convg = 0.5196D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001293540 -0.000001786 -0.002393254 2 1 0.000586360 0.000001076 -0.000000976 3 8 -0.008362902 -0.000019884 0.116884652 4 1 0.008196552 0.000025902 -0.114221046 5 8 0.001246381 -0.000006191 0.000468647 6 6 0.003471661 -0.000007139 0.000823790 7 1 -0.000289358 -0.000000191 0.000102609 8 8 -0.002195920 -0.000006434 0.001092311 9 8 -0.001645887 -0.000001472 -0.001569287 10 1 0.000286653 0.000016119 -0.001187446 ------------------------------------------------------------------- Cartesian Forces: Max 0.116884652 RMS 0.029933601 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 -0.001148( 2) 2 -0.001038( 10) 4 H 3 0.114503( 3) 1 -0.002804( 11) 2 0.000002( 18) 0 5 O 1 -0.000596( 4) 3 0.002240( 12) 4 0.000029( 19) 0 6 C 5 0.000571( 5) 1 0.003873( 13) 3 0.000041( 20) 0 7 H 6 -0.000103( 6) 5 -0.000596( 14) 1 0.000000( 21) 0 8 O 6 0.001739( 7) 5 0.001544( 15) 1 0.000012( 22) 0 9 O 6 -0.002232( 8) 5 0.001029( 16) 1 0.000007( 23) 0 10 H 8 -0.001198( 9) 6 -0.000458( 17) 5 0.000025( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.114502895 RMS 0.023412362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 4 3 5 6 DE= -1.31D-04 DEPred=-1.70D-04 R= 7.70D-01 SS= 1.41D+00 RLast= 3.86D-02 DXNew= 2.5227D-01 1.1567D-01 Trust test= 7.70D-01 RLast= 3.86D-02 DXMaxT set to 1.50D-01 ITU= 1 0 0 0 -1 0 Eigenvalues --- 0.00944 0.01790 0.02510 0.02609 0.06975 Eigenvalues --- 0.11035 0.15440 0.19769 0.20503 0.21410 Eigenvalues --- 0.24460 0.34770 0.34834 0.36873 0.43597 Eigenvalues --- 0.57915 0.60519 0.65922 0.66907 0.70013 Eigenvalues --- 0.82220 0.85709 0.952051000.00000 RFO step: Lambda=-7.49501212D-05 EMin= 9.44167615D-03 Quartic linear search produced a step of -0.18696. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05753 0.00000 0.00024 -0.00036 -0.00012 2.05742 B2 2.52438 -0.00115 -0.00137 0.00048 -0.00089 2.52348 B4 2.35511 -0.00060 0.00100 -0.00235 -0.00134 2.35377 B5 6.33874 0.00057 0.00248 0.00627 0.00875 6.34749 B6 2.06089 -0.00010 -0.00020 0.00009 -0.00011 2.06078 B7 2.52256 0.00174 -0.00119 0.00456 0.00338 2.52594 B8 2.35591 -0.00223 0.00079 -0.00328 -0.00249 2.35342 B9 1.91721 -0.00120 0.00161 -0.00518 -0.00357 1.91364 A1 1.95291 -0.00104 0.00057 -0.00537 -0.00480 1.94811 A2 2.03894 -0.00280 -0.00562 -0.00353 -0.00915 2.02979 A3 2.19780 0.00224 0.00083 0.00262 0.00345 2.20125 A4 1.79145 0.00387 0.00021 0.00702 0.00723 1.79869 A5 2.80358 -0.00060 -0.00027 0.00023 -0.00003 2.80355 A6 0.85157 0.00154 -0.00112 0.00332 0.00220 0.85377 A7 1.34347 0.00103 0.00194 -0.00284 -0.00090 1.34257 A8 1.98908 -0.00046 0.00062 -0.00421 -0.00360 1.98548 D1 -3.14154 0.00000 0.00012 -0.00057 -0.00046 -3.14199 D2 0.00007 0.00003 0.00009 -0.00065 -0.00056 -0.00049 D3 -0.00086 0.00004 0.00001 0.00020 0.00021 -0.00066 D4 -3.13936 0.00000 0.00005 -0.00102 -0.00097 -3.14033 D5 3.14144 0.00001 0.00001 0.00017 0.00018 3.14161 D6 0.00059 0.00001 -0.00001 0.00000 -0.00001 0.00058 D7 -0.00060 0.00003 0.00009 0.00016 0.00024 -0.00036 B3 1.70075 0.11450 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.003873 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.009151 0.001800 NO RMS Displacement 0.003540 0.001200 NO Predicted change in Energy=-4.830135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.088739( 1) 3 3 O 1 1.335369( 2) 2 111.618( 10) 4 4 H 3 0.900000( 3) 1 116.298( 11) 2 -180.023( 18) 0 5 5 O 1 1.245560( 4) 3 126.122( 12) 4 -0.028( 19) 0 6 6 C 5 3.358948( 5) 1 103.057( 13) 3 -0.038( 20) 0 7 7 H 6 1.090519( 6) 5 160.632( 14) 1 -179.928( 21) 0 8 8 O 6 1.336668( 7) 5 48.917( 15) 1 180.001( 22) 0 9 9 O 6 1.245375( 8) 5 76.923( 16) 1 0.033( 23) 0 10 10 H 8 1.012652( 9) 6 113.760( 17) 5 -0.020( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.088739 3 8 0 1.241437 0.000000 -0.491981 4 1 0 1.314868 -0.000324 -1.388980 5 8 0 -1.053299 0.000090 -0.664818 6 6 0 0.051461 0.002463 -3.836889 7 1 0 0.048295 0.003615 -4.927402 8 8 0 -1.188916 0.001774 -3.338746 9 8 0 1.104377 0.001666 -3.171813 10 1 0 -1.222121 0.000782 -2.326638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088739 0.000000 3 O 1.335369 2.009936 0.000000 4 H 1.912628 2.804991 0.900000 0.000000 5 O 1.245560 2.045581 2.301235 2.476414 0.000000 6 C 3.837234 4.925897 3.550275 2.754716 3.358948 7 H 4.927640 6.016336 4.593100 3.758278 4.402630 8 O 3.544114 4.584337 3.743085 3.173409 2.677366 9 O 3.358578 4.401358 2.683335 1.795216 3.307656 10 H 2.628084 3.627449 3.071659 2.704722 1.670374 6 7 8 9 10 6 C 0.000000 7 H 1.090519 0.000000 8 O 1.336668 2.013584 0.000000 9 O 1.245375 2.048758 2.299360 0.000000 10 H 1.975568 2.894467 1.012652 2.475260 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905531 0.190909 0.000225 2 1 0 -2.990251 0.284363 0.000911 3 8 0 -1.521928 -1.088177 -0.000070 4 1 0 -0.634543 -1.238333 -0.000959 5 8 0 -1.152754 1.183253 -0.000116 6 6 0 1.912780 -0.189712 0.000272 7 1 0 2.999541 -0.280165 0.000736 8 8 0 1.522946 1.088846 -0.000118 9 8 0 1.159778 -1.181653 -0.000095 10 1 0 0.517424 1.208806 -0.000473 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8304777 2.2647673 1.6311645 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 232.9363139866 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.398439875 A.U. after 10 cycles Convg = 0.4198D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002051363 0.000013319 -0.000175846 2 1 0.000181295 0.000001782 0.000169042 3 8 -0.007771677 0.000001927 0.113810274 4 1 0.008608813 0.000000404 -0.114079272 5 8 0.001328229 -0.000010061 -0.000108060 6 6 0.001835789 -0.000029936 0.000107427 7 1 -0.000278136 0.000009772 0.000012987 8 8 -0.001060280 0.000005189 0.000589428 9 8 -0.000785607 0.000000297 0.000154244 10 1 -0.000007062 0.000007307 -0.000480225 ------------------------------------------------------------------- Cartesian Forces: Max 0.114079272 RMS 0.029503248 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000169( 1) 3 O 1 0.000877( 2) 2 -0.000203( 10) 4 H 3 0.114401( 3) 1 -0.001237( 11) 2 0.000003( 18) 0 5 O 1 -0.001021( 4) 3 -0.001293( 12) 4 0.000061( 19) 0 6 C 5 -0.000460( 5) 1 -0.000545( 13) 3 0.000065( 20) 0 7 H 6 -0.000012( 6) 5 -0.000573( 14) 1 0.000007( 21) 0 8 O 6 0.001031( 7) 5 0.000792( 15) 1 0.000021( 22) 0 9 O 6 -0.000582( 8) 5 -0.001294( 16) 1 -0.000001( 23) 0 10 H 8 -0.000480( 9) 6 0.000044( 17) 5 0.000012( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.114401315 RMS 0.023360873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 4 3 5 6 7 DE= -4.99D-05 DEPred=-4.83D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.5227D-01 5.2032D-02 Trust test= 1.03D+00 RLast= 1.73D-02 DXMaxT set to 1.50D-01 ITU= 1 1 0 0 0 -1 0 Eigenvalues --- 0.00941 0.01790 0.02601 0.03216 0.06974 Eigenvalues --- 0.11027 0.14534 0.18421 0.19769 0.21312 Eigenvalues --- 0.25259 0.33964 0.34883 0.34985 0.42862 Eigenvalues --- 0.55781 0.60777 0.65584 0.66908 0.73108 Eigenvalues --- 0.81265 0.86625 0.981491000.00000 RFO step: Lambda=-2.71798194D-05 EMin= 9.40725271D-03 Quartic linear search produced a step of 0.13452. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05742 0.00017 -0.00002 0.00045 0.00043 2.05785 B2 2.52348 0.00088 -0.00012 0.00220 0.00208 2.52557 B4 2.35377 -0.00102 -0.00018 -0.00146 -0.00164 2.35213 B5 6.34749 -0.00046 0.00118 -0.00506 -0.00388 6.34361 B6 2.06078 -0.00001 -0.00001 0.00005 0.00003 2.06082 B7 2.52594 0.00103 0.00045 0.00227 0.00272 2.52866 B8 2.35342 -0.00058 -0.00034 -0.00093 -0.00127 2.35215 B9 1.91364 -0.00048 -0.00048 -0.00185 -0.00233 1.91131 A1 1.94811 -0.00020 -0.00065 -0.00052 -0.00117 1.94694 A2 2.02979 -0.00124 -0.00123 -0.00388 -0.00511 2.02468 A3 2.20125 -0.00129 0.00046 -0.00242 -0.00196 2.19929 A4 1.79869 -0.00054 0.00097 0.00104 0.00201 1.80070 A5 2.80355 -0.00057 0.00000 0.00182 0.00182 2.80537 A6 0.85377 0.00079 0.00030 0.00430 0.00459 0.85836 A7 1.34257 -0.00129 -0.00012 -0.00479 -0.00491 1.33766 A8 1.98548 0.00004 -0.00048 -0.00104 -0.00152 1.98396 D1 -3.14199 0.00000 -0.00006 0.00004 -0.00002 -3.14201 D2 -0.00049 0.00006 -0.00008 -0.00051 -0.00058 -0.00107 D3 -0.00066 0.00006 0.00003 0.00045 0.00048 -0.00017 D4 -3.14033 0.00001 -0.00013 -0.00526 -0.00539 -3.14572 D5 3.14161 0.00002 0.00002 0.00082 0.00085 3.14246 D6 0.00058 0.00000 0.00000 -0.00078 -0.00078 -0.00020 D7 -0.00036 0.00001 0.00003 0.00152 0.00155 0.00120 B3 1.70075 0.11440 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.005394 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-1.256698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.088968( 1) 3 3 O 1 1.336472( 2) 2 111.551( 10) 4 4 H 3 0.900000( 3) 1 116.005( 11) 2 -180.024( 18) 0 5 5 O 1 1.244691( 4) 3 126.010( 12) 4 -0.062( 19) 0 6 6 C 5 3.356896( 5) 1 103.172( 13) 3 -0.010( 20) 0 7 7 H 6 1.090537( 6) 5 160.736( 14) 1 -180.237( 21) 0 8 8 O 6 1.338107( 7) 5 49.180( 15) 1 180.050( 22) 0 9 9 O 6 1.244703( 8) 5 76.642( 16) 1 -0.011( 23) 0 10 10 H 8 1.011419( 9) 6 113.673( 17) 5 0.069( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.088968 3 8 0 1.243037 0.000000 -0.490934 4 1 0 1.312929 -0.000339 -1.388216 5 8 0 -1.050480 0.000659 -0.667644 6 6 0 0.057153 0.002893 -3.836538 7 1 0 0.057193 0.002232 -4.927076 8 8 0 -1.187387 0.003581 -3.344960 9 8 0 1.105476 0.002474 -3.165491 10 1 0 -1.224788 0.003672 -2.334233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088968 0.000000 3 O 1.336472 2.010282 0.000000 4 H 1.910740 2.803610 0.900000 0.000000 5 O 1.244691 2.046752 2.300314 2.470815 0.000000 6 C 3.836965 4.925839 3.549563 2.751593 3.356896 7 H 4.927408 6.016316 4.591904 3.755050 4.401102 8 O 3.549459 4.590166 3.748658 3.174972 2.680816 9 O 3.352971 4.395737 2.678093 1.789344 3.299604 10 H 2.636050 3.635715 3.080247 2.708315 1.675682 6 7 8 9 10 6 C 0.000000 7 H 1.090537 0.000000 8 O 1.338107 2.012976 0.000000 9 O 1.244703 2.049897 2.299876 0.000000 10 H 1.974916 2.892458 1.011419 2.474089 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905512 0.195013 -0.000043 2 1 0 -2.990357 0.289687 0.000847 3 8 0 -1.524504 -1.085998 0.000057 4 1 0 -0.636696 -1.233634 -0.000987 5 8 0 -1.149069 1.183472 -0.000353 6 6 0 1.911533 -0.195466 -0.000262 7 1 0 2.997936 -0.290316 -0.001815 8 8 0 1.530015 1.087100 0.000326 9 8 0 1.151886 -1.181479 0.000290 10 1 0 0.526366 1.212229 0.001228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8361202 2.2648855 1.6316672 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 232.9587486083 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.398456404 A.U. after 9 cycles Convg = 0.9551D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540398 0.000085358 0.000010764 2 1 -0.000034473 -0.000025078 0.000032407 3 8 -0.008130559 -0.000034272 0.114109886 4 1 0.008627511 0.000023121 -0.114054688 5 8 0.000306225 -0.000007326 -0.000265779 6 6 0.000298839 -0.000058616 0.000174934 7 1 0.000018489 0.000029418 0.000031219 8 8 -0.000251803 0.000036475 -0.000010729 9 8 -0.000372328 -0.000006050 -0.000071221 10 1 0.000078496 -0.000043031 0.000043205 ------------------------------------------------------------------- Cartesian Forces: Max 0.114109886 RMS 0.029535792 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000032( 1) 3 O 1 0.000442( 2) 2 0.000267( 10) 4 H 3 0.114380( 3) 1 -0.000435( 11) 2 -0.000049( 18) 0 5 O 1 -0.000013( 4) 3 0.000422( 12) 4 0.000151( 19) 0 6 C 5 -0.000233( 5) 1 0.000716( 13) 3 0.000122( 20) 0 7 H 6 -0.000031( 6) 5 0.000038( 14) 1 0.000020( 21) 0 8 O 6 0.000173( 7) 5 -0.000068( 15) 1 0.000012( 22) 0 9 O 6 -0.000352( 8) 5 -0.000331( 16) 1 0.000014( 23) 0 10 H 8 0.000040( 9) 6 -0.000153( 17) 5 -0.000075( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.114380227 RMS 0.023349144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 4 3 5 6 7 8 DE= -1.65D-05 DEPred=-1.26D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 1.25D-02 DXNew= 2.5227D-01 3.7507D-02 Trust test= 1.32D+00 RLast= 1.25D-02 DXMaxT set to 1.50D-01 ITU= 1 1 1 0 0 0 -1 0 Eigenvalues --- 0.01358 0.01813 0.02271 0.02724 0.06895 Eigenvalues --- 0.10806 0.11518 0.17742 0.19772 0.21352 Eigenvalues --- 0.25336 0.33132 0.34891 0.34916 0.42535 Eigenvalues --- 0.54630 0.60868 0.65500 0.66923 0.74212 Eigenvalues --- 0.80944 0.87353 0.997521000.00000 RFO step: Lambda=-1.10514103D-05 EMin= 1.35849757D-02 Quartic linear search produced a step of 0.35140. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05785 0.00003 0.00015 0.00002 0.00017 2.05803 B2 2.52557 0.00044 0.00073 0.00077 0.00150 2.52706 B4 2.35213 -0.00001 -0.00058 0.00006 -0.00052 2.35161 B5 6.34361 -0.00023 -0.00136 -0.01414 -0.01550 6.32811 B6 2.06082 -0.00003 0.00001 -0.00002 0.00000 2.06081 B7 2.52866 0.00017 0.00096 -0.00029 0.00066 2.52932 B8 2.35215 -0.00035 -0.00045 -0.00043 -0.00087 2.35127 B9 1.91131 0.00004 -0.00082 0.00028 -0.00054 1.91077 A1 1.94694 0.00027 -0.00041 0.00117 0.00076 1.94770 A2 2.02468 -0.00044 -0.00180 -0.00259 -0.00439 2.02029 A3 2.19929 0.00042 -0.00069 0.00049 -0.00019 2.19910 A4 1.80070 0.00072 0.00071 0.00467 0.00538 1.80607 A5 2.80537 0.00004 0.00064 0.00155 0.00219 2.80756 A6 0.85836 -0.00007 0.00161 0.00117 0.00279 0.86115 A7 1.33766 -0.00033 -0.00172 -0.00126 -0.00299 1.33467 A8 1.98396 -0.00015 -0.00054 -0.00373 -0.00427 1.97970 D1 -3.14201 -0.00005 -0.00001 0.00199 0.00199 -3.14003 D2 -0.00107 0.00015 -0.00020 0.00197 0.00177 0.00070 D3 -0.00017 0.00012 0.00017 0.00113 0.00130 0.00112 D4 -3.14572 0.00002 -0.00190 -0.00408 -0.00597 -3.15170 D5 3.14246 0.00001 0.00030 -0.00050 -0.00020 3.14226 D6 -0.00020 0.00001 -0.00028 -0.00021 -0.00049 -0.00069 D7 0.00120 -0.00008 0.00055 -0.00109 -0.00054 0.00066 B3 1.70075 0.11438 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.015502 0.001800 NO RMS Displacement 0.003968 0.001200 NO Predicted change in Energy=-5.567230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089060( 1) 3 3 O 1 1.337265( 2) 2 111.595( 10) 4 4 H 3 0.900000( 3) 1 115.754( 11) 2 -179.910( 18) 0 5 5 O 1 1.244416( 4) 3 125.999( 12) 4 0.040( 19) 0 6 6 C 5 3.348692( 5) 1 103.480( 13) 3 0.064( 20) 0 7 7 H 6 1.090535( 6) 5 160.861( 14) 1 -180.579( 21) 0 8 8 O 6 1.338457( 7) 5 49.340( 15) 1 180.038( 22) 0 9 9 O 6 1.244241( 8) 5 76.471( 16) 1 -0.039( 23) 0 10 10 H 8 1.011135( 9) 6 113.428( 17) 5 0.038( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089060 3 8 0 1.243401 0.000000 -0.492169 4 1 0 1.308673 0.001270 -1.389798 5 8 0 -1.050624 0.000877 -0.666904 6 6 0 0.035507 -0.000555 -3.834562 7 1 0 0.031469 -0.004312 -4.925083 8 8 0 -1.207802 0.001333 -3.338935 9 8 0 1.085416 -0.000598 -3.166860 10 1 0 -1.237696 0.001908 -2.328241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089060 0.000000 3 O 1.337265 2.011550 0.000000 4 H 1.908970 2.803099 0.900000 0.000000 5 O 1.244416 2.046270 2.300670 2.467561 0.000000 6 C 3.834726 4.923750 3.553955 2.756415 3.348692 7 H 4.925185 6.014227 4.595598 3.758925 4.393523 8 O 3.550672 4.589763 3.756657 3.183046 2.676650 9 O 3.347705 4.392150 2.679353 1.791032 3.288229 10 H 2.636779 3.634535 3.086585 2.713793 1.671837 6 7 8 9 10 6 C 0.000000 7 H 1.090535 0.000000 8 O 1.338457 2.012881 0.000000 9 O 1.244241 2.049919 2.299666 0.000000 10 H 1.972322 2.890399 1.011135 2.469846 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903601 0.201743 -0.000558 2 1 0 -2.987645 0.306158 -0.000768 3 8 0 -1.532912 -1.083117 0.000301 4 1 0 -0.645676 -1.234148 0.001785 5 8 0 -1.139041 1.183587 -0.000197 6 6 0 1.909892 -0.201242 -0.000348 7 1 0 2.995776 -0.301780 -0.003896 8 8 0 1.535751 1.083859 0.000681 9 8 0 1.144605 -1.182298 0.000124 10 1 0 0.532579 1.210517 0.001041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8431421 2.2660578 1.6328246 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.0118205769 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.398460603 A.U. after 10 cycles Convg = 0.4809D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060715 0.000102729 0.000176410 2 1 0.000112908 -0.000055400 -0.000032495 3 8 -0.008334794 -0.000118506 0.114081199 4 1 0.008282382 0.000084426 -0.114083816 5 8 0.000105019 -0.000019548 -0.000103533 6 6 -0.000355270 -0.000262017 -0.000269373 7 1 0.000105942 0.000119831 -0.000002422 8 8 0.000189423 0.000030017 -0.000150279 9 8 0.000152868 0.000092508 0.000156363 10 1 -0.000197763 0.000025959 0.000227945 ------------------------------------------------------------------- Cartesian Forces: Max 0.114083816 RMS 0.029534336 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000032( 1) 3 O 1 -0.000048( 2) 2 -0.000024( 10) 4 H 3 0.114384( 3) 1 -0.000022( 11) 2 -0.000105( 18) 0 5 O 1 0.000076( 4) 3 -0.000102( 12) 4 -0.000013( 19) 0 6 C 5 0.000002( 5) 1 0.000179( 13) 3 -0.000090( 20) 0 7 H 6 0.000002( 6) 5 0.000220( 14) 1 0.000080( 21) 0 8 O 6 0.000037( 7) 5 0.000190( 15) 1 0.000093( 22) 0 9 O 6 0.000213( 8) 5 -0.000117( 16) 1 -0.000211( 23) 0 10 H 8 0.000234( 9) 6 0.000365( 17) 5 0.000045( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.114384072 RMS 0.023348967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 4 3 5 6 7 8 9 DE= -4.20D-06 DEPred=-5.57D-06 R= 7.54D-01 SS= 1.41D+00 RLast= 1.94D-02 DXNew= 2.5227D-01 5.8313D-02 Trust test= 7.54D-01 RLast= 1.94D-02 DXMaxT set to 1.50D-01 ITU= 1 1 1 1 0 0 0 -1 0 Eigenvalues --- 0.01327 0.01788 0.02048 0.02803 0.07044 Eigenvalues --- 0.11000 0.11083 0.17703 0.19796 0.21425 Eigenvalues --- 0.24481 0.33280 0.34881 0.34913 0.42514 Eigenvalues --- 0.54557 0.61036 0.65606 0.66924 0.74618 Eigenvalues --- 0.81033 0.87626 1.009571000.00000 RFO step: Lambda=-2.37555907D-06 EMin= 1.32696427D-02 Quartic linear search produced a step of -0.08234. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05803 -0.00003 -0.00001 -0.00007 -0.00009 2.05794 B2 2.52706 -0.00005 -0.00012 0.00011 -0.00001 2.52706 B4 2.35161 0.00008 0.00004 -0.00002 0.00002 2.35163 B5 6.32811 0.00000 0.00128 -0.00332 -0.00204 6.32607 B6 2.06081 0.00000 0.00000 0.00002 0.00002 2.06083 B7 2.52932 0.00004 -0.00005 0.00015 0.00010 2.52941 B8 2.35127 0.00021 0.00007 0.00014 0.00021 2.35149 B9 1.91077 0.00023 0.00004 0.00042 0.00047 1.91124 A1 1.94770 -0.00002 -0.00006 0.00017 0.00011 1.94781 A2 2.02029 -0.00002 0.00036 -0.00093 -0.00057 2.01971 A3 2.19910 -0.00010 0.00002 -0.00047 -0.00046 2.19864 A4 1.80607 0.00018 -0.00044 0.00150 0.00106 1.80713 A5 2.80756 0.00022 -0.00018 0.00141 0.00123 2.80878 A6 0.86115 0.00019 -0.00023 0.00136 0.00113 0.86228 A7 1.33467 -0.00012 0.00025 -0.00126 -0.00102 1.33366 A8 1.97970 0.00036 0.00035 0.00147 0.00182 1.98152 D1 -3.14003 -0.00010 -0.00016 -0.00240 -0.00257 -3.14259 D2 0.00070 -0.00001 -0.00015 -0.00174 -0.00188 -0.00119 D3 0.00112 -0.00009 -0.00011 -0.00145 -0.00156 -0.00044 D4 -3.15170 0.00008 0.00049 -0.00016 0.00033 -3.15137 D5 3.14226 0.00009 0.00002 0.00124 0.00126 3.14351 D6 -0.00069 -0.00021 0.00004 -0.00120 -0.00116 -0.00185 D7 0.00066 0.00004 0.00004 0.00156 0.00160 0.00226 B3 1.70075 0.11438 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.002568 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-1.340207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089014( 1) 3 3 O 1 1.337260( 2) 2 111.601( 10) 4 4 H 3 0.900000( 3) 1 115.721( 11) 2 -180.057( 18) 0 5 5 O 1 1.244429( 4) 3 125.973( 12) 4 -0.068( 19) 0 6 6 C 5 3.347613( 5) 1 103.541( 13) 3 -0.025( 20) 0 7 7 H 6 1.090544( 6) 5 160.932( 14) 1 -180.560( 21) 0 8 8 O 6 1.338508( 7) 5 49.405( 15) 1 180.110( 22) 0 9 9 O 6 1.244354( 8) 5 76.413( 16) 1 -0.106( 23) 0 10 10 H 8 1.011383( 9) 6 113.533( 17) 5 0.129( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089014 3 8 0 1.243344 0.000000 -0.492301 4 1 0 1.308005 -0.000812 -1.389975 5 8 0 -1.050400 0.000188 -0.667279 6 6 0 0.033142 0.002093 -3.834683 7 1 0 0.029674 -0.000796 -4.925217 8 8 0 -1.210424 0.003567 -3.339561 9 8 0 1.082937 0.004140 -3.166593 10 1 0 -1.242595 0.004536 -2.328690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089014 0.000000 3 O 1.337260 2.011582 0.000000 4 H 1.908640 2.802902 0.900000 0.000000 5 O 1.244429 2.046437 2.300409 2.466650 0.000000 6 C 3.834826 4.923808 3.554730 2.757150 3.347613 7 H 4.925307 6.014304 4.596057 3.759264 4.392789 8 O 3.552155 4.591014 3.758707 3.184868 2.677071 9 O 3.346653 4.391237 2.679102 1.790825 3.285988 10 H 2.639481 3.636587 3.090670 2.717862 1.672496 6 7 8 9 10 6 C 0.000000 7 H 1.090544 0.000000 8 O 1.338508 2.013000 0.000000 9 O 1.244354 2.049914 2.299875 0.000000 10 H 1.973708 2.891478 1.011383 2.471878 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903632 0.203017 0.000020 2 1 0 -2.987490 0.308863 0.000964 3 8 0 -1.534508 -1.082289 -0.000365 4 1 0 -0.647370 -1.233893 -0.001952 5 8 0 -1.137419 1.183588 -0.000406 6 6 0 1.909674 -0.202678 -0.001209 7 1 0 2.995379 -0.305220 -0.005043 8 8 0 1.537765 1.083123 0.000652 9 8 0 1.142715 -1.182569 0.001452 10 1 0 0.534809 1.213393 0.002496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8445345 2.2656305 1.6327120 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.0027503980 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.398460678 A.U. after 9 cycles Convg = 0.5627D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103676 0.000033369 -0.000008810 2 1 0.000096561 -0.000001410 -0.000001308 3 8 -0.008237089 -0.000004310 0.114096407 4 1 0.008220984 0.000029997 -0.114088060 5 8 0.000021848 0.000024674 0.000022621 6 6 -0.000249117 0.000067682 0.000045110 7 1 0.000066194 0.000015861 0.000006687 8 8 0.000023951 -0.000022984 -0.000058552 9 8 0.000012093 -0.000095837 0.000030152 10 1 0.000148251 -0.000047043 -0.000044246 ------------------------------------------------------------------- Cartesian Forces: Max 0.114096407 RMS 0.029535091 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 -0.000018( 2) 2 0.000018( 10) 4 H 3 0.114384( 3) 1 0.000005( 11) 2 -0.000006( 18) 0 5 O 1 -0.000021( 4) 3 0.000028( 12) 4 0.000210( 19) 0 6 C 5 0.000020( 5) 1 0.000054( 13) 3 0.000258( 20) 0 7 H 6 -0.000007( 6) 5 0.000137( 14) 1 0.000010( 21) 0 8 O 6 -0.000198( 7) 5 -0.000201( 15) 1 -0.000107( 22) 0 9 O 6 0.000026( 8) 5 -0.000045( 16) 1 0.000219( 23) 0 10 H 8 -0.000049( 9) 6 -0.000281( 17) 5 -0.000082( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.114383798 RMS 0.023348820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 4 3 5 6 7 8 9 10 DE= -7.47D-08 DEPred=-1.34D-06 R= 5.58D-02 Trust test= 5.58D-02 RLast= 5.61D-03 DXMaxT set to 7.50D-02 ITU= -1 1 1 1 1 0 0 0 -1 0 Eigenvalues --- 0.01380 0.01570 0.01898 0.03608 0.07814 Eigenvalues --- 0.10338 0.11851 0.18722 0.21291 0.22046 Eigenvalues --- 0.24444 0.33215 0.34880 0.34913 0.42139 Eigenvalues --- 0.54852 0.61138 0.65679 0.66908 0.74868 Eigenvalues --- 0.81014 0.87853 1.018811000.00000 RFO step: Lambda=-5.10310565D-07 EMin= 1.37975559D-02 Quartic linear search produced a step of -0.51491. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05794 0.00000 0.00005 -0.00005 0.00000 2.05793 B2 2.52706 -0.00002 0.00000 -0.00005 -0.00005 2.52701 B4 2.35163 -0.00002 -0.00001 -0.00001 -0.00002 2.35161 B5 6.32607 0.00002 0.00105 -0.00119 -0.00014 6.32594 B6 2.06083 -0.00001 -0.00001 0.00000 0.00000 2.06082 B7 2.52941 -0.00020 -0.00005 -0.00011 -0.00016 2.52925 B8 2.35149 0.00003 -0.00011 0.00014 0.00003 2.35152 B9 1.91124 -0.00005 -0.00024 0.00016 -0.00008 1.91115 A1 1.94781 0.00002 -0.00006 0.00000 -0.00005 1.94775 A2 2.01971 0.00001 0.00030 -0.00026 0.00004 2.01975 A3 2.19864 0.00003 0.00024 -0.00023 0.00001 2.19865 A4 1.80713 0.00005 -0.00054 0.00064 0.00010 1.80722 A5 2.80878 0.00014 -0.00063 0.00077 0.00014 2.80893 A6 0.86228 -0.00020 -0.00058 0.00052 -0.00006 0.86222 A7 1.33366 -0.00004 0.00052 -0.00056 -0.00004 1.33362 A8 1.98152 -0.00028 -0.00094 0.00002 -0.00092 1.98060 D1 -3.14259 -0.00001 0.00132 0.00080 0.00212 -3.14047 D2 -0.00119 0.00021 0.00097 0.00105 0.00202 0.00083 D3 -0.00044 0.00026 0.00080 0.00045 0.00126 0.00082 D4 -3.15137 0.00001 -0.00017 0.00170 0.00153 -3.14984 D5 3.14351 -0.00011 -0.00065 -0.00079 -0.00143 3.14208 D6 -0.00185 0.00022 0.00060 0.00029 0.00089 -0.00096 D7 0.00226 -0.00008 -0.00082 -0.00093 -0.00176 0.00050 B3 1.70075 0.11438 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.002124 0.001800 NO RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-7.333783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089012( 1) 3 3 O 1 1.337236( 2) 2 111.598( 10) 4 4 H 3 0.900000( 3) 1 115.723( 11) 2 -179.936( 18) 0 5 5 O 1 1.244418( 4) 3 125.973( 12) 4 0.048( 19) 0 6 6 C 5 3.347541( 5) 1 103.546( 13) 3 0.047( 20) 0 7 7 H 6 1.090542( 6) 5 160.940( 14) 1 -180.472( 21) 0 8 8 O 6 1.338422( 7) 5 49.401( 15) 1 180.028( 22) 0 9 9 O 6 1.244369( 8) 5 76.411( 16) 1 -0.055( 23) 0 10 10 H 8 1.011339( 9) 6 113.480( 17) 5 0.029( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089012 3 8 0 1.243348 0.000000 -0.492226 4 1 0 1.308088 0.000910 -1.389894 5 8 0 -1.050362 0.000291 -0.667321 6 6 0 0.032998 -0.001628 -3.834711 7 1 0 0.029622 -0.005020 -4.925242 8 8 0 -1.210433 -0.000250 -3.339484 9 8 0 1.082816 -0.000761 -3.166628 10 1 0 -1.241566 0.000510 -2.328624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089012 0.000000 3 O 1.337236 2.011523 0.000000 4 H 1.908639 2.802868 0.900000 0.000000 5 O 1.244418 2.046451 2.300383 2.466657 0.000000 6 C 3.834853 4.923833 3.554878 2.757352 3.347541 7 H 4.925334 6.014328 4.596171 3.759414 4.392754 8 O 3.552084 4.590939 3.758713 3.184942 2.676953 9 O 3.346643 4.391236 2.679215 1.790959 3.285876 10 H 2.638935 3.636168 3.089847 2.716975 1.672270 6 7 8 9 10 6 C 0.000000 7 H 1.090542 0.000000 8 O 1.338422 2.013055 0.000000 9 O 1.244369 2.049868 2.299755 0.000000 10 H 1.973022 2.891085 1.011339 2.470830 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903614 0.203072 -0.000386 2 1 0 -2.987466 0.308955 -0.000831 3 8 0 -1.534610 -1.082244 0.000066 4 1 0 -0.647490 -1.233957 0.001356 5 8 0 -1.137329 1.183574 -0.000035 6 6 0 1.909720 -0.202616 -0.000442 7 1 0 2.995414 -0.305289 -0.003390 8 8 0 1.537737 1.083075 0.000482 9 8 0 1.142729 -1.182502 0.000364 10 1 0 0.534693 1.212345 0.000823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8451230 2.2656092 1.6327461 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.0078021183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.398461276 A.U. after 8 cycles Convg = 0.9552D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093855 0.000032136 0.000018499 2 1 0.000087548 -0.000025860 -0.000000288 3 8 -0.008223651 -0.000067495 0.114078644 4 1 0.008227969 0.000057436 -0.114086174 5 8 0.000019903 -0.000000713 0.000008705 6 6 -0.000161274 -0.000156889 -0.000049486 7 1 0.000057395 0.000081945 0.000005368 8 8 0.000048329 0.000000862 -0.000036984 9 8 0.000018413 0.000050280 0.000038419 10 1 0.000019223 0.000028300 0.000023297 ------------------------------------------------------------------- Cartesian Forces: Max 0.114086174 RMS 0.029532479 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000007( 2) 2 0.000035( 10) 4 H 3 0.114382( 3) 1 0.000000( 11) 2 -0.000049( 18) 0 5 O 1 0.000004( 4) 3 0.000021( 12) 4 -0.000041( 19) 0 6 C 5 0.000013( 5) 1 0.000045( 13) 3 -0.000064( 20) 0 7 H 6 -0.000006( 6) 5 0.000119( 14) 1 0.000055( 21) 0 8 O 6 -0.000068( 7) 5 -0.000069( 15) 1 0.000040( 22) 0 9 O 6 0.000036( 8) 5 -0.000053( 16) 1 -0.000115( 23) 0 10 H 8 0.000023( 9) 6 -0.000038( 17) 5 0.000050( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.114382492 RMS 0.023348284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 4 3 5 6 7 8 9 10 11 DE= -5.98D-07 DEPred=-7.33D-07 R= 8.16D-01 Trust test= 8.16D-01 RLast= 4.40D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 1 1 1 1 0 0 0 -1 0 Eigenvalues --- 0.00800 0.01633 0.01939 0.03159 0.08290 Eigenvalues --- 0.09667 0.12543 0.19023 0.21178 0.23024 Eigenvalues --- 0.24448 0.32964 0.34880 0.34913 0.41569 Eigenvalues --- 0.54582 0.61229 0.65661 0.66816 0.74940 Eigenvalues --- 0.80996 0.87993 1.027531000.00000 RFO step: Lambda=-5.47269405D-07 EMin= 7.99944079D-03 Quartic linear search produced a step of -0.19053. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05793 0.00000 0.00000 0.00000 0.00000 2.05794 B2 2.52701 0.00001 0.00001 -0.00003 -0.00002 2.52699 B4 2.35161 0.00000 0.00000 -0.00006 -0.00006 2.35155 B5 6.32594 0.00001 0.00003 -0.00333 -0.00330 6.32263 B6 2.06082 -0.00001 0.00000 -0.00001 -0.00001 2.06081 B7 2.52925 -0.00007 0.00003 -0.00036 -0.00033 2.52892 B8 2.35152 0.00004 -0.00001 0.00007 0.00007 2.35158 B9 1.91115 0.00002 0.00002 -0.00002 -0.00001 1.91115 A1 1.94775 0.00003 0.00001 0.00013 0.00014 1.94790 A2 2.01975 0.00000 -0.00001 -0.00038 -0.00039 2.01936 A3 2.19865 0.00002 0.00000 -0.00014 -0.00014 2.19850 A4 1.80722 0.00004 -0.00002 0.00097 0.00095 1.80817 A5 2.80893 0.00012 -0.00003 0.00104 0.00101 2.80994 A6 0.86222 -0.00007 0.00001 0.00051 0.00053 0.86274 A7 1.33362 -0.00005 0.00001 -0.00066 -0.00066 1.33296 A8 1.98060 -0.00004 0.00017 -0.00152 -0.00134 1.97926 D1 -3.14047 -0.00005 -0.00040 -0.00156 -0.00197 -3.14244 D2 0.00083 -0.00004 -0.00039 -0.00087 -0.00126 -0.00042 D3 0.00082 -0.00006 -0.00024 -0.00041 -0.00065 0.00016 D4 -3.14984 0.00005 -0.00029 0.00527 0.00498 -3.14485 D5 3.14208 0.00004 0.00027 -0.00053 -0.00026 3.14182 D6 -0.00096 -0.00011 -0.00017 0.00026 0.00009 -0.00086 D7 0.00050 0.00005 0.00034 -0.00036 -0.00002 0.00048 B3 1.70075 0.11438 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004983 0.001800 NO RMS Displacement 0.001391 0.001200 NO Predicted change in Energy=-3.288203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089013( 1) 3 3 O 1 1.337224( 2) 2 111.606( 10) 4 4 H 3 0.900000( 3) 1 115.701( 11) 2 -180.048( 18) 0 5 5 O 1 1.244386( 4) 3 125.965( 12) 4 -0.024( 19) 0 6 6 C 5 3.345793( 5) 1 103.601( 13) 3 0.009( 20) 0 7 7 H 6 1.090535( 6) 5 160.998( 14) 1 -180.187( 21) 0 8 8 O 6 1.338247( 7) 5 49.432( 15) 1 180.013( 22) 0 9 9 O 6 1.244404( 8) 5 76.373( 16) 1 -0.049( 23) 0 10 10 H 8 1.011335( 9) 6 113.403( 17) 5 0.027( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089013 3 8 0 1.243266 0.000000 -0.492400 4 1 0 1.307529 -0.000685 -1.390103 5 8 0 -1.050336 -0.000424 -0.667302 6 6 0 0.029453 -0.002022 -3.834064 7 1 0 0.026141 -0.003756 -4.924592 8 8 0 -1.213606 -0.001610 -3.338376 9 8 0 1.079496 -0.000555 -3.166269 10 1 0 -1.242955 -0.000706 -2.327467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089013 0.000000 3 O 1.337224 2.011611 0.000000 4 H 1.908407 2.802793 0.900000 0.000000 5 O 1.244386 2.046423 2.300261 2.466164 0.000000 6 C 3.834177 4.923166 3.555286 2.757974 3.345793 7 H 4.924663 6.013663 4.596273 3.759598 4.391279 8 O 3.552126 4.590710 3.759761 3.186203 2.676060 9 O 3.345231 4.390073 2.678879 1.790744 3.283447 10 H 2.638568 3.635557 3.090108 2.717282 1.671302 6 7 8 9 10 6 C 0.000000 7 H 1.090535 0.000000 8 O 1.338247 2.013221 0.000000 9 O 1.244404 2.049699 2.299553 0.000000 10 H 1.972019 2.890618 1.011335 2.469285 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903142 0.204228 -0.000040 2 1 0 -2.986837 0.311722 -0.000515 3 8 0 -1.535866 -1.081571 -0.000132 4 1 0 -0.648891 -1.234130 -0.000442 5 8 0 -1.135422 1.183566 0.000087 6 6 0 1.909291 -0.203535 -0.000396 7 1 0 2.994821 -0.307882 -0.001653 8 8 0 1.538724 1.082383 0.000107 9 8 0 1.141110 -1.182533 0.000520 10 1 0 0.535649 1.211373 0.000577 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8474880 2.2662578 1.6332673 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.0347672545 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.398461002 A.U. after 9 cycles Convg = 0.2746D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063221 -0.000047112 0.000029324 2 1 0.000095888 0.000026903 -0.000002719 3 8 -0.008163753 0.000062817 0.114088468 4 1 0.008173083 -0.000041444 -0.114092999 5 8 -0.000039525 0.000016477 0.000046179 6 6 0.000018465 0.000017349 -0.000169708 7 1 0.000019397 0.000008970 -0.000001035 8 8 0.000038092 -0.000017850 0.000005119 9 8 0.000033369 -0.000028983 0.000023409 10 1 -0.000111795 0.000002873 0.000073961 ------------------------------------------------------------------- Cartesian Forces: Max 0.114092999 RMS 0.029533549 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000003( 1) 3 O 1 0.000010( 2) 2 0.000019( 10) 4 H 3 0.114385( 3) 1 0.000010( 11) 2 0.000051( 18) 0 5 O 1 0.000047( 4) 3 0.000026( 12) 4 0.000019( 19) 0 6 C 5 0.000064( 5) 1 0.000017( 13) 3 0.000066( 20) 0 7 H 6 0.000001( 6) 5 0.000040( 14) 1 0.000006( 21) 0 8 O 6 0.000098( 7) 5 0.000093( 15) 1 -0.000031( 22) 0 9 O 6 0.000041( 8) 5 -0.000004( 16) 1 0.000066( 23) 0 10 H 8 0.000077( 9) 6 0.000209( 17) 5 0.000005( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.114385363 RMS 0.023348896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 4 3 5 6 7 8 9 10 12 11 DE= 2.74D-07 DEPred=-3.29D-07 R=-8.33D-01 Trust test=-8.33D-01 RLast= 6.82D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 1 1 1 0 0 0 -1 0 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.79164. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05794 0.00000 0.00000 0.00000 0.00000 2.05793 B2 2.52699 0.00001 0.00002 0.00000 0.00002 2.52701 B4 2.35155 0.00005 0.00005 0.00000 0.00005 2.35160 B5 6.32263 0.00006 0.00262 0.00000 0.00262 6.32525 B6 2.06081 0.00000 0.00001 0.00000 0.00001 2.06082 B7 2.52892 0.00010 0.00026 0.00000 0.00026 2.52918 B8 2.35158 0.00004 -0.00005 0.00000 -0.00005 2.35153 B9 1.91115 0.00008 0.00001 0.00000 0.00001 1.91115 A1 1.94790 0.00002 -0.00011 0.00000 -0.00011 1.94778 A2 2.01936 0.00001 0.00031 0.00000 0.00031 2.01967 A3 2.19850 0.00003 0.00011 0.00000 0.00011 2.19862 A4 1.80817 0.00002 -0.00075 0.00000 -0.00075 1.80742 A5 2.80994 0.00004 -0.00080 0.00000 -0.00080 2.80914 A6 0.86274 0.00009 -0.00042 0.00000 -0.00042 0.86233 A7 1.33296 0.00000 0.00052 0.00000 0.00052 1.33348 A8 1.97926 0.00021 0.00106 0.00000 0.00106 1.98032 D1 -3.14244 0.00005 0.00156 0.00000 0.00156 -3.14088 D2 -0.00042 0.00002 0.00100 0.00000 0.00100 0.00057 D3 0.00016 0.00007 0.00052 0.00000 0.00052 0.00068 D4 -3.14485 0.00001 -0.00394 0.00000 -0.00394 -3.14880 D5 3.14182 -0.00003 0.00020 0.00000 0.00020 3.14203 D6 -0.00086 0.00007 -0.00007 0.00000 -0.00007 -0.00094 D7 0.00048 0.00000 0.00002 0.00000 0.00002 0.00049 B3 1.70075 0.11439 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003945 0.001800 NO RMS Displacement 0.001101 0.001200 YES Predicted change in Energy=-2.130057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089012( 1) 3 3 O 1 1.337234( 2) 2 111.600( 10) 4 4 H 3 0.900000( 3) 1 115.718( 11) 2 -179.959( 18) 0 5 5 O 1 1.244412( 4) 3 125.972( 12) 4 0.033( 19) 0 6 6 C 5 3.347177( 5) 1 103.558( 13) 3 0.039( 20) 0 7 7 H 6 1.090540( 6) 5 160.952( 14) 1 -180.413( 21) 0 8 8 O 6 1.338386( 7) 5 49.408( 15) 1 180.025( 22) 0 9 9 O 6 1.244376( 8) 5 76.403( 16) 1 -0.054( 23) 0 10 10 H 8 1.011338( 9) 6 113.464( 17) 5 0.028( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089012 3 8 0 1.243331 0.000000 -0.492262 4 1 0 1.307972 0.000578 -1.389938 5 8 0 -1.050356 0.000142 -0.667317 6 6 0 0.032259 -0.001710 -3.834576 7 1 0 0.028896 -0.004756 -4.925107 8 8 0 -1.211095 -0.000533 -3.339253 9 8 0 1.082124 -0.000718 -3.166553 10 1 0 -1.241856 0.000257 -2.328383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089012 0.000000 3 O 1.337234 2.011542 0.000000 4 H 1.908590 2.802852 0.900000 0.000000 5 O 1.244412 2.046445 2.300358 2.466555 0.000000 6 C 3.834712 4.923694 3.554963 2.757482 3.347177 7 H 4.925194 6.014190 4.596193 3.759453 4.392447 8 O 3.552093 4.590891 3.758931 3.185205 2.676767 9 O 3.346349 4.390994 2.679145 1.790913 3.285370 10 H 2.638858 3.636041 3.089902 2.717039 1.672068 6 7 8 9 10 6 C 0.000000 7 H 1.090540 0.000000 8 O 1.338386 2.013089 0.000000 9 O 1.244376 2.049833 2.299713 0.000000 10 H 1.972813 2.890988 1.011338 2.470508 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903516 0.203313 -0.000314 2 1 0 -2.987335 0.309532 -0.000765 3 8 0 -1.534872 -1.082104 0.000025 4 1 0 -0.647782 -1.233993 0.000981 5 8 0 -1.136932 1.183572 -0.000010 6 6 0 1.909631 -0.202808 -0.000433 7 1 0 2.995291 -0.305829 -0.003028 8 8 0 1.537943 1.082931 0.000404 9 8 0 1.142391 -1.182509 0.000396 10 1 0 0.534892 1.212143 0.000772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8456148 2.2657445 1.6328547 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.0134181098 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.398461317 A.U. after 9 cycles Convg = 0.2164D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087416 0.000015613 0.000020748 2 1 0.000089283 -0.000014870 -0.000000795 3 8 -0.008211188 -0.000040338 0.114080734 4 1 0.008216518 0.000036835 -0.114087625 5 8 0.000007496 0.000002873 0.000016492 6 6 -0.000123907 -0.000120505 -0.000074510 7 1 0.000049569 0.000066706 0.000004064 8 8 0.000046224 -0.000003056 -0.000028155 9 8 0.000021498 0.000033734 0.000035233 10 1 -0.000008077 0.000023009 0.000033813 ------------------------------------------------------------------- Cartesian Forces: Max 0.114087625 RMS 0.029532696 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000007( 2) 2 0.000031( 10) 4 H 3 0.114383( 3) 1 0.000002( 11) 2 -0.000028( 18) 0 5 O 1 0.000013( 4) 3 0.000022( 12) 4 -0.000028( 19) 0 6 C 5 0.000023( 5) 1 0.000039( 13) 3 -0.000037( 20) 0 7 H 6 -0.000004( 6) 5 0.000103( 14) 1 0.000045( 21) 0 8 O 6 -0.000033( 7) 5 -0.000035( 15) 1 0.000025( 22) 0 9 O 6 0.000037( 8) 5 -0.000043( 16) 1 -0.000077( 23) 0 10 H 8 0.000034( 9) 6 0.000013( 17) 5 0.000040( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.114383116 RMS 0.023348387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 4 3 5 6 7 8 9 10 12 13 ITU= 0 -1 0 -1 1 1 1 1 0 0 0 -1 0 Eigenvalues --- 0.00884 0.01375 0.02150 0.02659 0.08303 Eigenvalues --- 0.09196 0.13118 0.19940 0.20981 0.23301 Eigenvalues --- 0.24887 0.32459 0.34879 0.34911 0.40639 Eigenvalues --- 0.54488 0.61348 0.65660 0.66767 0.75077 Eigenvalues --- 0.80959 0.88242 1.040491000.00000 RFO step: Lambda=-3.13147287D-07 EMin= 8.83523974D-03 Skip linear search -- no minimum in search direction. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 B2 2.52701 0.00001 0.00000 -0.00001 -0.00001 2.52700 B4 2.35160 0.00001 0.00000 0.00001 0.00001 2.35160 B5 6.32525 0.00002 0.00000 0.00021 0.00021 6.32546 B6 2.06082 0.00000 0.00000 -0.00002 -0.00002 2.06080 B7 2.52918 -0.00003 0.00000 -0.00010 -0.00010 2.52908 B8 2.35153 0.00004 0.00000 0.00010 0.00010 2.35163 B9 1.91115 0.00003 0.00000 0.00006 0.00006 1.91122 A1 1.94778 0.00003 0.00000 0.00011 0.00011 1.94789 A2 2.01967 0.00000 0.00000 -0.00008 -0.00008 2.01958 A3 2.19862 0.00002 0.00000 -0.00003 -0.00003 2.19859 A4 1.80742 0.00004 0.00000 0.00021 0.00021 1.80763 A5 2.80914 0.00010 0.00000 0.00072 0.00072 2.80986 A6 0.86233 -0.00004 0.00000 0.00027 0.00027 0.86259 A7 1.33348 -0.00004 0.00000 -0.00044 -0.00044 1.33304 A8 1.98032 0.00001 0.00000 -0.00008 -0.00008 1.98024 D1 -3.14088 -0.00003 0.00000 -0.00044 -0.00044 -3.14132 D2 0.00057 -0.00003 0.00000 -0.00042 -0.00042 0.00015 D3 0.00068 -0.00004 0.00000 -0.00004 -0.00004 0.00064 D4 -3.14880 0.00004 0.00000 0.00415 0.00415 -3.14465 D5 3.14203 0.00003 0.00000 -0.00087 -0.00087 3.14116 D6 -0.00094 -0.00008 0.00000 -0.00027 -0.00027 -0.00121 D7 0.00049 0.00004 0.00000 -0.00012 -0.00012 0.00038 B3 1.70075 0.11438 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004148 0.001800 NO RMS Displacement 0.000898 0.001200 YES Predicted change in Energy=-1.565736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089010( 1) 3 3 O 1 1.337230( 2) 2 111.606( 10) 4 4 H 3 0.900000( 3) 1 115.714( 11) 2 -179.984( 18) 0 5 5 O 1 1.244415( 4) 3 125.970( 12) 4 0.008( 19) 0 6 6 C 5 3.347287( 5) 1 103.570( 13) 3 0.037( 20) 0 7 7 H 6 1.090530( 6) 5 160.993( 14) 1 -180.175( 21) 0 8 8 O 6 1.338330( 7) 5 49.423( 15) 1 179.975( 22) 0 9 9 O 6 1.244427( 8) 5 76.377( 16) 1 -0.069( 23) 0 10 10 H 8 1.011372( 9) 6 113.460( 17) 5 0.022( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089010 3 8 0 1.243275 0.000000 -0.492391 4 1 0 1.307746 0.000221 -1.390079 5 8 0 -1.050411 0.000127 -0.667237 6 6 0 0.031334 -0.001628 -3.834911 7 1 0 0.028443 -0.003173 -4.925436 8 8 0 -1.211960 -0.001379 -3.339586 9 8 0 1.081137 -0.000291 -3.166696 10 1 0 -1.242624 -0.000460 -2.328679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089010 0.000000 3 O 1.337230 2.011607 0.000000 4 H 1.908539 2.802870 0.900000 0.000000 5 O 1.244415 2.046403 2.300341 2.466456 0.000000 6 C 3.835039 4.924021 3.555452 2.757976 3.347287 7 H 4.925519 6.014514 4.596489 3.759704 4.392743 8 O 3.552701 4.591438 3.759614 3.185828 2.677228 9 O 3.346165 4.390887 2.679215 1.791011 3.284934 10 H 2.639481 3.636579 3.090574 2.717602 1.672523 6 7 8 9 10 6 C 0.000000 7 H 1.090530 0.000000 8 O 1.338330 2.013337 0.000000 9 O 1.244427 2.049717 2.299606 0.000000 10 H 1.972741 2.891153 1.011372 2.470251 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903629 0.203577 -0.000219 2 1 0 -2.987406 0.310206 -0.000648 3 8 0 -1.535338 -1.081937 -0.000237 4 1 0 -0.648277 -1.233994 0.000327 5 8 0 -1.136749 1.183608 0.000349 6 6 0 1.909787 -0.203099 -0.000343 7 1 0 2.995355 -0.306999 -0.001458 8 8 0 1.538577 1.082721 -0.000077 9 8 0 1.141992 -1.182430 0.000552 10 1 0 0.535530 1.212219 0.000449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8463382 2.2652634 1.6326612 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.0067489852 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.398461407 A.U. after 8 cycles Convg = 0.5762D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116897 0.000016962 0.000004364 2 1 0.000103736 -0.000007358 0.000000950 3 8 -0.008182062 -0.000021137 0.114076930 4 1 0.008189874 0.000018865 -0.114084420 5 8 0.000003186 -0.000004644 0.000001237 6 6 0.000012682 0.000006414 -0.000000318 7 1 -0.000001582 0.000007470 0.000003594 8 8 -0.000004538 -0.000010212 -0.000003993 9 8 -0.000008747 -0.000009548 -0.000001915 10 1 0.000004349 0.000003189 0.000003572 ------------------------------------------------------------------- Cartesian Forces: Max 0.114084420 RMS 0.029531253 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000001( 1) 3 O 1 0.000010( 2) 2 0.000002( 10) 4 H 3 0.114378( 3) 1 -0.000006( 11) 2 -0.000014( 18) 0 5 O 1 -0.000006( 4) 3 -0.000014( 12) 4 0.000000( 19) 0 6 C 5 0.000000( 5) 1 -0.000011( 13) 3 -0.000006( 20) 0 7 H 6 -0.000004( 6) 5 -0.000003( 14) 1 0.000005( 21) 0 8 O 6 0.000000( 7) 5 -0.000007( 15) 1 -0.000015( 22) 0 9 O 6 -0.000008( 8) 5 -0.000007( 16) 1 0.000022( 23) 0 10 H 8 0.000003( 9) 6 -0.000009( 17) 5 0.000006( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.114378010 RMS 0.023347315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 34 on scan point 1 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 2 1 4 3 5 6 7 8 9 10 12 11 13 14 DE= -9.07D-08 DEPred=-1.57D-07 R= 5.79D-01 Trust test= 5.79D-01 RLast= 4.40D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 1 1 1 1 0 0 0 -1 0 Eigenvalues --- 0.00628 0.01452 0.02156 0.02715 0.08282 Eigenvalues --- 0.09139 0.13305 0.20295 0.20934 0.23231 Eigenvalues --- 0.25160 0.32288 0.34879 0.34912 0.40382 Eigenvalues --- 0.54542 0.61375 0.65674 0.66763 0.75173 Eigenvalues --- 0.80963 0.88342 1.045021000.00000 RFO step: Lambda=-3.38536618D-08 EMin= 6.28461689D-03 Skip linear search -- no minimum in search direction. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 B2 2.52700 0.00001 0.00000 0.00000 0.00000 2.52700 B4 2.35160 -0.00001 0.00000 0.00000 0.00000 2.35160 B5 6.32546 0.00000 0.00000 0.00009 0.00009 6.32555 B6 2.06080 0.00000 0.00000 -0.00002 -0.00002 2.06079 B7 2.52908 0.00000 0.00000 -0.00001 -0.00001 2.52907 B8 2.35163 -0.00001 0.00000 0.00000 0.00000 2.35163 B9 1.91122 0.00000 0.00000 0.00000 0.00000 1.91122 A1 1.94789 0.00000 0.00000 0.00001 0.00001 1.94789 A2 2.01958 -0.00001 0.00000 -0.00001 -0.00001 2.01957 A3 2.19859 -0.00001 0.00000 -0.00002 -0.00002 2.19857 A4 1.80763 -0.00001 0.00000 -0.00002 -0.00002 1.80761 A5 2.80986 0.00000 0.00000 0.00011 0.00011 2.80997 A6 0.86259 -0.00001 0.00000 0.00004 0.00004 0.86263 A7 1.33304 -0.00001 0.00000 -0.00007 -0.00007 1.33297 A8 1.98024 -0.00001 0.00000 -0.00003 -0.00003 1.98022 D1 -3.14132 -0.00001 0.00000 -0.00074 -0.00074 -3.14206 D2 0.00015 0.00000 0.00000 -0.00037 -0.00037 -0.00022 D3 0.00064 -0.00001 0.00000 -0.00009 -0.00009 0.00055 D4 -3.14465 0.00001 0.00000 0.00163 0.00163 -3.14302 D5 3.14116 -0.00002 0.00000 0.00004 0.00004 3.14119 D6 -0.00121 0.00002 0.00000 0.00071 0.00071 -0.00050 D7 0.00038 0.00001 0.00000 -0.00018 -0.00018 0.00020 B3 1.70075 0.11438 0.00000 0.00000 0.00000 1.70075 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001632 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-1.692683D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.089 -DE/DX = 0.0 ! ! B2 1.3372 -DE/DX = 0.0 ! ! B4 1.2444 -DE/DX = 0.0 ! ! B5 3.3473 -DE/DX = 0.0 ! ! B6 1.0905 -DE/DX = 0.0 ! ! B7 1.3383 -DE/DX = 0.0 ! ! B8 1.2444 -DE/DX = 0.0 ! ! B9 1.0114 -DE/DX = 0.0 ! ! A1 111.6057 -DE/DX = 0.0 ! ! A2 115.7136 -DE/DX = 0.0 ! ! A3 125.9699 -DE/DX = 0.0 ! ! A4 103.5696 -DE/DX = 0.0 ! ! A5 160.9933 -DE/DX = 0.0 ! ! A6 49.423 -DE/DX = 0.0 ! ! A7 76.3774 -DE/DX = 0.0 ! ! A8 113.4596 -DE/DX = 0.0 ! ! D1 -179.9844 -DE/DX = 0.0 ! ! D2 0.0084 -DE/DX = 0.0 ! ! D3 0.0366 -DE/DX = 0.0 ! ! D4 -180.1752 -DE/DX = 0.0 ! ! D5 179.9751 -DE/DX = 0.0 ! ! D6 -0.0693 -DE/DX = 0.0 ! ! D7 0.0217 -DE/DX = 0.0 ! ! B3 0.9 -DE/DX = 0.1144 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089010( 1) 3 3 O 1 1.337230( 2) 2 111.606( 10) 4 4 H 3 0.920000( 3) 1 115.714( 11) 2 -179.984( 18) 0 5 5 O 1 1.244415( 4) 3 125.970( 12) 4 0.008( 19) 0 6 6 C 5 3.347287( 5) 1 103.570( 13) 3 0.037( 20) 0 7 7 H 6 1.090530( 6) 5 160.993( 14) 1 -180.175( 21) 0 8 8 O 6 1.338330( 7) 5 49.423( 15) 1 179.975( 22) 0 9 9 O 6 1.244427( 8) 5 76.377( 16) 1 -0.069( 23) 0 10 10 H 8 1.011372( 9) 6 113.460( 17) 5 0.022( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089010 3 8 0 1.243275 0.000000 -0.492391 4 1 0 1.309179 0.000226 -1.410028 5 8 0 -1.050411 0.000127 -0.667237 6 6 0 0.031334 -0.001628 -3.834911 7 1 0 0.028443 -0.003173 -4.925436 8 8 0 -1.211960 -0.001379 -3.339586 9 8 0 1.081137 -0.000291 -3.166696 10 1 0 -1.242624 -0.000460 -2.328679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089010 0.000000 3 O 1.337230 2.011607 0.000000 4 H 1.924092 2.821195 0.920000 0.000000 5 O 1.244415 2.046403 2.300341 2.473742 0.000000 6 C 3.835039 4.924021 3.555452 2.740976 3.347287 7 H 4.925519 6.014514 4.596489 3.741442 4.392743 8 O 3.552701 4.591438 3.759614 3.174797 2.677228 9 O 3.346165 4.390887 2.679215 1.771408 3.284934 10 H 2.639481 3.636579 3.090574 2.712124 1.672523 6 7 8 9 10 6 C 0.000000 7 H 1.090530 0.000000 8 O 1.338330 2.013337 0.000000 9 O 1.244427 2.049717 2.299606 0.000000 10 H 1.972741 2.891153 1.011372 2.470251 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904100 0.203091 -0.000219 2 1 0 -2.987907 0.309403 -0.000648 3 8 0 -1.535433 -1.082315 -0.000237 4 1 0 -0.628613 -1.237487 0.000339 5 8 0 -1.137505 1.183346 0.000349 6 6 0 1.909435 -0.202470 -0.000343 7 1 0 2.995034 -0.306053 -0.001458 8 8 0 1.537850 1.083241 -0.000077 9 8 0 1.141926 -1.182026 0.000552 10 1 0 0.534765 1.212446 0.000449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8457606 2.2655227 1.6327508 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 232.9237578670 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.402241881 A.U. after 11 cycles Convg = 0.8194D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698383 0.000017027 -0.000647360 2 1 0.000068996 -0.000007348 0.000108103 3 8 -0.005723113 -0.000014359 0.086715657 4 1 0.005279868 0.000011809 -0.086197010 5 8 -0.000546270 -0.000004661 -0.000294384 6 6 -0.000836906 0.000006018 0.000029958 7 1 0.000104472 0.000007639 0.000052314 8 8 0.000422800 -0.000010336 -0.000295925 9 8 0.000560853 -0.000009131 0.000128504 10 1 -0.000029083 0.000003343 0.000400142 ------------------------------------------------------------------- Cartesian Forces: Max 0.086715657 RMS 0.022370325 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000108( 1) 3 O 1 -0.000603( 2) 2 0.000068( 10) 4 H 3 0.086354( 3) 1 -0.001579( 11) 2 -0.000014( 18) 0 5 O 1 0.000263( 4) 3 -0.000705( 12) 4 -0.000001( 19) 0 6 C 5 -0.000226( 5) 1 -0.001154( 13) 3 -0.000007( 20) 0 7 H 6 -0.000053( 6) 5 0.000215( 14) 1 0.000005( 21) 0 8 O 6 -0.000327( 7) 5 -0.000581( 15) 1 -0.000015( 22) 0 9 O 6 0.000542( 8) 5 0.000453( 16) 1 0.000022( 23) 0 10 H 8 0.000401( 9) 6 0.000032( 17) 5 0.000005( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.086353787 RMS 0.017633958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 2 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00628 0.01452 0.02156 0.02715 0.08282 Eigenvalues --- 0.09139 0.13305 0.20295 0.20934 0.23231 Eigenvalues --- 0.25160 0.32288 0.34879 0.34912 0.40382 Eigenvalues --- 0.54542 0.61375 0.65674 0.66763 0.75173 Eigenvalues --- 0.80963 0.88342 1.045021000.00000 RFO step: Lambda=-1.88025946D-05 EMin= 6.28461689D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05793 0.00011 0.00000 0.00022 0.00022 2.05815 B2 2.52700 -0.00060 0.00000 -0.00132 -0.00132 2.52568 B4 2.35160 0.00026 0.00000 0.00128 0.00128 2.35288 B5 6.32546 -0.00023 0.00000 -0.00479 -0.00479 6.32066 B6 2.06080 -0.00005 0.00000 -0.00015 -0.00015 2.06066 B7 2.52908 -0.00033 0.00000 -0.00175 -0.00175 2.52733 B8 2.35163 0.00054 0.00000 0.00127 0.00127 2.35290 B9 1.91122 0.00040 0.00000 0.00211 0.00211 1.91333 A1 1.94789 0.00007 0.00000 0.00116 0.00116 1.94905 A2 2.01958 -0.00158 0.00000 -0.00548 -0.00548 2.01410 A3 2.19859 -0.00070 0.00000 0.00014 0.00014 2.19873 A4 1.80763 -0.00115 0.00000 -0.00272 -0.00272 1.80491 A5 2.80986 0.00022 0.00000 -0.00103 -0.00103 2.80883 A6 0.86259 -0.00058 0.00000 -0.00253 -0.00253 0.86006 A7 1.33304 0.00045 0.00000 0.00299 0.00299 1.33603 A8 1.98024 0.00003 0.00000 0.00162 0.00162 1.98187 D1 -3.14132 -0.00001 0.00000 -0.00035 -0.00035 -3.14167 D2 0.00015 0.00000 0.00000 -0.00027 -0.00027 -0.00013 D3 0.00064 -0.00001 0.00000 -0.00004 -0.00004 0.00060 D4 -3.14465 0.00000 0.00000 -0.00017 -0.00017 -3.14483 D5 3.14116 -0.00002 0.00000 0.00024 0.00024 3.14140 D6 -0.00121 0.00002 0.00000 0.00046 0.00046 -0.00075 D7 0.00038 0.00001 0.00000 -0.00007 -0.00007 0.00031 B3 1.73855 0.08635 0.00000 0.00000 0.00000 1.73855 Item Value Threshold Converged? Maximum Force 0.001579 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.005482 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-9.401297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089127( 1) 3 3 O 1 1.336532( 2) 2 111.672( 10) 4 4 H 3 0.920000( 3) 1 115.399( 11) 2 -180.004( 18) 0 5 5 O 1 1.245091( 4) 3 125.978( 12) 4 -0.007( 19) 0 6 6 C 5 3.344750( 5) 1 103.414( 13) 3 0.034( 20) 0 7 7 H 6 1.090453( 6) 5 160.934( 14) 1 -180.185( 21) 0 8 8 O 6 1.337406( 7) 5 49.278( 15) 1 179.989( 22) 0 9 9 O 6 1.245101( 8) 5 76.549( 16) 1 -0.043( 23) 0 10 10 H 8 1.012490( 9) 6 113.553( 17) 5 0.018( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089127 3 8 0 1.242053 0.000000 -0.493580 4 1 0 1.301857 -0.000065 -1.411634 5 8 0 -1.051851 0.000049 -0.666228 6 6 0 0.033548 -0.001770 -3.829969 7 1 0 0.031074 -0.003421 -4.920418 8 8 0 -1.208334 -0.001321 -3.333598 9 8 0 1.084974 -0.000914 -3.163050 10 1 0 -1.239541 -0.000501 -2.321589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089127 0.000000 3 O 1.336532 2.011879 0.000000 4 H 1.920298 2.819333 0.920000 0.000000 5 O 1.245091 2.046378 2.300392 2.468921 0.000000 6 C 3.830116 4.919211 3.548518 2.730742 3.344750 7 H 4.920517 6.009626 4.589485 3.731818 4.389860 8 O 3.545835 4.584819 3.751013 3.161487 2.671956 9 O 3.343958 4.388414 2.674088 1.764794 3.286357 10 H 2.631775 3.628973 3.082195 2.699393 1.665968 6 7 8 9 10 6 C 0.000000 7 H 1.090453 0.000000 8 O 1.337406 2.013488 0.000000 9 O 1.245101 2.049159 2.299640 0.000000 10 H 1.973820 2.892816 1.012490 2.472130 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902044 0.199658 -0.000213 2 1 0 -2.986203 0.303569 -0.000715 3 8 0 -1.529216 -1.083820 -0.000033 4 1 0 -0.621055 -1.230940 0.000323 5 8 0 -1.138501 1.183149 0.000184 6 6 0 1.907254 -0.199142 -0.000217 7 1 0 2.992965 -0.300716 -0.001366 8 8 0 1.531631 1.084432 0.000050 9 8 0 1.143064 -1.182143 0.000291 10 1 0 0.527216 1.212049 0.000405 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8434819 2.2733336 1.6366251 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.0772791725 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.402251808 A.U. after 9 cycles Convg = 0.6352D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147867 0.000007835 -0.000013294 2 1 0.000082274 -0.000000440 0.000009839 3 8 -0.005581392 0.000004660 0.086693649 4 1 0.005627602 -0.000006833 -0.086684294 5 8 0.000008011 -0.000003068 0.000006363 6 6 0.000018982 -0.000046400 0.000051015 7 1 -0.000015494 0.000025815 0.000014002 8 8 0.000021374 0.000002922 0.000033415 9 8 -0.000022817 0.000009884 -0.000066710 10 1 0.000009328 0.000005624 -0.000043985 ------------------------------------------------------------------- Cartesian Forces: Max 0.086693649 RMS 0.022429758 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000010( 1) 3 O 1 0.000039( 2) 2 0.000044( 10) 4 H 3 0.086867( 3) 1 -0.000033( 11) 2 -0.000001( 18) 0 5 O 1 -0.000013( 4) 3 0.000076( 12) 4 0.000000( 19) 0 6 C 5 0.000015( 5) 1 0.000112( 13) 3 -0.000005( 20) 0 7 H 6 -0.000014( 6) 5 -0.000032( 14) 1 0.000017( 21) 0 8 O 6 -0.000032( 7) 5 -0.000019( 15) 1 0.000013( 22) 0 9 O 6 -0.000055( 8) 5 0.000104( 16) 1 -0.000023( 23) 0 10 H 8 -0.000044( 9) 6 -0.000015( 17) 5 0.000010( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.086866774 RMS 0.017731657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 2 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -9.93D-06 DEPred=-9.40D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 9.69D-03 DXNew= 8.4090D-02 2.9078D-02 Trust test= 1.06D+00 RLast= 9.69D-03 DXMaxT set to 5.00D-02 ITU= 1 0 Eigenvalues --- 0.00629 0.01452 0.02171 0.02724 0.08296 Eigenvalues --- 0.09066 0.13302 0.20354 0.20958 0.22850 Eigenvalues --- 0.25012 0.32468 0.34875 0.34915 0.40398 Eigenvalues --- 0.54516 0.61428 0.65671 0.66764 0.75243 Eigenvalues --- 0.80977 0.88346 1.046251000.00000 RFO step: Lambda=-9.67358860D-08 EMin= 6.28934425D-03 Quartic linear search produced a step of 0.00235. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05815 0.00001 0.00000 0.00003 0.00003 2.05818 B2 2.52568 0.00004 0.00000 0.00007 0.00007 2.52575 B4 2.35288 -0.00001 0.00000 -0.00003 -0.00002 2.35286 B5 6.32066 0.00002 -0.00001 0.00016 0.00015 6.32081 B6 2.06066 -0.00001 0.00000 -0.00004 -0.00004 2.06062 B7 2.52733 -0.00003 0.00000 -0.00006 -0.00007 2.52726 B8 2.35290 -0.00005 0.00000 -0.00004 -0.00004 2.35286 B9 1.91333 -0.00004 0.00000 -0.00010 -0.00009 1.91323 A1 1.94905 0.00004 0.00000 0.00014 0.00014 1.94920 A2 2.01410 -0.00003 -0.00001 -0.00011 -0.00013 2.01397 A3 2.19873 0.00008 0.00000 0.00001 0.00001 2.19874 A4 1.80491 0.00011 -0.00001 0.00017 0.00016 1.80507 A5 2.80883 -0.00003 0.00000 -0.00021 -0.00021 2.80862 A6 0.86006 -0.00002 -0.00001 -0.00019 -0.00020 0.85986 A7 1.33603 0.00010 0.00001 0.00026 0.00027 1.33630 A8 1.98187 -0.00002 0.00000 -0.00006 -0.00006 1.98181 D1 -3.14167 0.00000 0.00000 0.00009 0.00009 -3.14158 D2 -0.00013 0.00000 0.00000 0.00009 0.00009 -0.00004 D3 0.00060 0.00000 0.00000 -0.00010 -0.00010 0.00050 D4 -3.14483 0.00002 0.00000 0.00051 0.00051 -3.14432 D5 3.14140 0.00001 0.00000 0.00005 0.00005 3.14145 D6 -0.00075 -0.00002 0.00000 -0.00009 -0.00009 -0.00083 D7 0.00031 0.00001 0.00000 0.00015 0.00015 0.00046 B3 1.73855 0.08687 0.00000 0.00000 0.00000 1.73855 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-4.836318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0891 -DE/DX = 0.0 ! ! B2 1.3365 -DE/DX = 0.0 ! ! B4 1.2451 -DE/DX = 0.0 ! ! B5 3.3448 -DE/DX = 0.0 ! ! B6 1.0905 -DE/DX = 0.0 ! ! B7 1.3374 -DE/DX = 0.0 ! ! B8 1.2451 -DE/DX = -0.0001 ! ! B9 1.0125 -DE/DX = 0.0 ! ! A1 111.6724 -DE/DX = 0.0 ! ! A2 115.3995 -DE/DX = 0.0 ! ! A3 125.978 -DE/DX = 0.0001 ! ! A4 103.4138 -DE/DX = 0.0001 ! ! A5 160.9342 -DE/DX = 0.0 ! ! A6 49.278 -DE/DX = 0.0 ! ! A7 76.5488 -DE/DX = 0.0001 ! ! A8 113.5525 -DE/DX = 0.0 ! ! D1 -180.0045 -DE/DX = 0.0 ! ! D2 -0.0073 -DE/DX = 0.0 ! ! D3 0.0342 -DE/DX = 0.0 ! ! D4 -180.1852 -DE/DX = 0.0 ! ! D5 179.9888 -DE/DX = 0.0 ! ! D6 -0.0428 -DE/DX = 0.0 ! ! D7 0.0177 -DE/DX = 0.0 ! ! B3 0.92 -DE/DX = 0.0869 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089127( 1) 3 3 O 1 1.336532( 2) 2 111.672( 10) 4 4 H 3 0.940000( 3) 1 115.399( 11) 2 -180.004( 18) 0 5 5 O 1 1.245091( 4) 3 125.978( 12) 4 -0.007( 19) 0 6 6 C 5 3.344750( 5) 1 103.414( 13) 3 0.034( 20) 0 7 7 H 6 1.090453( 6) 5 160.934( 14) 1 -180.185( 21) 0 8 8 O 6 1.337406( 7) 5 49.278( 15) 1 179.989( 22) 0 9 9 O 6 1.245101( 8) 5 76.549( 16) 1 -0.043( 23) 0 10 10 H 8 1.012490( 9) 6 113.553( 17) 5 0.018( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089127 3 8 0 1.242053 0.000000 -0.493580 4 1 0 1.303157 -0.000066 -1.431592 5 8 0 -1.051851 0.000049 -0.666228 6 6 0 0.033548 -0.001770 -3.829969 7 1 0 0.031074 -0.003421 -4.920418 8 8 0 -1.208334 -0.001321 -3.333598 9 8 0 1.084974 -0.000914 -3.163050 10 1 0 -1.239541 -0.000501 -2.321589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089127 0.000000 3 O 1.336532 2.011879 0.000000 4 H 1.935891 2.837647 0.940000 0.000000 5 O 1.245091 2.046378 2.300392 2.476256 0.000000 6 C 3.830116 4.919211 3.548518 2.713692 3.344750 7 H 4.920517 6.009626 4.589485 3.713504 4.389860 8 O 3.545835 4.584819 3.751013 3.150431 2.671956 9 O 3.343958 4.388414 2.674088 1.745151 3.286357 10 H 2.631775 3.628973 3.082195 2.693958 1.665968 6 7 8 9 10 6 C 0.000000 7 H 1.090453 0.000000 8 O 1.337406 2.013488 0.000000 9 O 1.245101 2.049159 2.299640 0.000000 10 H 1.973820 2.892816 1.012490 2.472130 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902514 0.199161 -0.000213 2 1 0 -2.986704 0.302750 -0.000715 3 8 0 -1.529306 -1.084207 -0.000033 4 1 0 -0.601358 -1.234249 0.000331 5 8 0 -1.139263 1.182878 0.000184 6 6 0 1.906901 -0.198510 -0.000218 7 1 0 2.992643 -0.299763 -0.001366 8 8 0 1.530898 1.084952 0.000050 9 8 0 1.143003 -1.181738 0.000290 10 1 0 0.526445 1.212272 0.000405 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8429364 2.2735841 1.6367121 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 232.9998652341 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405067244 A.U. after 11 cycles Convg = 0.9012D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000762884 0.000007789 -0.000664665 2 1 0.000037421 -0.000000446 0.000121320 3 8 -0.003647871 0.000003167 0.063134072 4 1 0.003165818 -0.000005471 -0.062641926 5 8 -0.000567637 -0.000003104 -0.000316333 6 6 -0.000902939 -0.000046512 0.000086617 7 1 0.000100107 0.000025943 0.000067506 8 8 0.000480567 0.000002708 -0.000283521 9 8 0.000598166 0.000010110 0.000111999 10 1 -0.000026518 0.000005816 0.000384931 ------------------------------------------------------------------- Cartesian Forces: Max 0.063134072 RMS 0.016264875 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000121( 1) 3 O 1 -0.000630( 2) 2 0.000135( 10) 4 H 3 0.062715( 3) 1 -0.001622( 11) 2 -0.000001( 18) 0 5 O 1 0.000241( 4) 3 -0.000781( 12) 4 -0.000001( 19) 0 6 C 5 -0.000267( 5) 1 -0.001284( 13) 3 -0.000006( 20) 0 7 H 6 -0.000068( 6) 5 0.000206( 14) 1 0.000017( 21) 0 8 O 6 -0.000384( 7) 5 -0.000636( 15) 1 0.000013( 22) 0 9 O 6 0.000565( 8) 5 0.000531( 16) 1 -0.000022( 23) 0 10 H 8 0.000386( 9) 6 0.000028( 17) 5 0.000010( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.062715229 RMS 0.012812749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00629 0.01452 0.02171 0.02724 0.08296 Eigenvalues --- 0.09066 0.13302 0.20354 0.20958 0.22850 Eigenvalues --- 0.25012 0.32468 0.34875 0.34915 0.40398 Eigenvalues --- 0.54516 0.61428 0.65671 0.66764 0.75243 Eigenvalues --- 0.80977 0.88346 1.046251000.00000 RFO step: Lambda=-2.17732473D-05 EMin= 6.28934425D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05815 0.00012 0.00000 0.00026 0.00026 2.05841 B2 2.52568 -0.00063 0.00000 -0.00145 -0.00145 2.52423 B4 2.35288 0.00024 0.00000 0.00136 0.00136 2.35424 B5 6.32066 -0.00027 0.00000 -0.00547 -0.00547 6.31519 B6 2.06066 -0.00007 0.00000 -0.00021 -0.00021 2.06045 B7 2.52733 -0.00038 0.00000 -0.00204 -0.00204 2.52529 B8 2.35290 0.00057 0.00000 0.00135 0.00135 2.35425 B9 1.91333 0.00039 0.00000 0.00219 0.00219 1.91552 A1 1.94905 0.00013 0.00000 0.00158 0.00158 1.95063 A2 2.01410 -0.00162 0.00000 -0.00548 -0.00548 2.00863 A3 2.19873 -0.00078 0.00000 0.00010 0.00010 2.19883 A4 1.80491 -0.00128 0.00000 -0.00304 -0.00304 1.80187 A5 2.80883 0.00021 0.00000 -0.00159 -0.00159 2.80724 A6 0.86006 -0.00064 0.00000 -0.00312 -0.00312 0.85694 A7 1.33603 0.00053 0.00000 0.00379 0.00379 1.33982 A8 1.98187 0.00003 0.00000 0.00178 0.00178 1.98365 D1 -3.14167 0.00000 0.00000 0.00056 0.00056 -3.14111 D2 -0.00013 0.00000 0.00000 0.00025 0.00025 0.00012 D3 0.00060 -0.00001 0.00000 -0.00012 -0.00012 0.00048 D4 -3.14483 0.00002 0.00000 -0.00062 -0.00062 -3.14545 D5 3.14140 0.00001 0.00000 0.00024 0.00024 3.14163 D6 -0.00075 -0.00002 0.00000 -0.00032 -0.00032 -0.00106 D7 0.00031 0.00001 0.00000 0.00027 0.00027 0.00058 B3 1.77634 0.06272 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.005475 0.001800 NO RMS Displacement 0.002210 0.001200 NO Predicted change in Energy=-1.088662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089266( 1) 3 3 O 1 1.335765( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.086( 11) 2 -179.972( 18) 0 5 5 O 1 1.245812( 4) 3 125.984( 12) 4 0.007( 19) 0 6 6 C 5 3.341856( 5) 1 103.240( 13) 3 0.028( 20) 0 7 7 H 6 1.090344( 6) 5 160.843( 14) 1 -180.221( 21) 0 8 8 O 6 1.336327( 7) 5 49.099( 15) 1 180.002( 22) 0 9 9 O 6 1.245815( 8) 5 76.766( 16) 1 -0.061( 23) 0 10 10 H 8 1.013648( 9) 6 113.655( 17) 5 0.033( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089266 3 8 0 1.240562 0.000000 -0.495252 4 1 0 1.295050 0.000411 -1.433672 5 8 0 -1.053575 0.000365 -0.664852 6 6 0 0.035195 -0.000284 -3.824374 7 1 0 0.032476 -0.001740 -4.914714 8 8 0 -1.204812 0.000279 -3.326224 9 8 0 1.088840 0.000641 -3.159629 10 1 0 -1.236080 0.000891 -2.313059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089266 0.000000 3 O 1.335765 2.012385 0.000000 4 H 1.931986 2.835907 0.940000 0.000000 5 O 1.245812 2.046204 2.300397 2.471259 0.000000 6 C 3.824536 4.913766 3.540616 2.702350 3.341856 7 H 4.914821 6.004068 4.581606 3.702938 4.386438 8 O 3.537703 4.576913 3.740890 3.135453 2.665666 9 O 3.341980 4.386192 2.668693 1.738232 3.288442 10 H 2.622620 3.619905 3.072161 2.679541 1.658281 6 7 8 9 10 6 C 0.000000 7 H 1.090344 0.000000 8 O 1.336327 2.013501 0.000000 9 O 1.245815 2.048471 2.299695 0.000000 10 H 1.974896 2.894451 1.013648 2.474254 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900227 0.195066 -0.000211 2 1 0 -2.984806 0.296003 -0.000235 3 8 0 -1.522063 -1.086051 -0.000169 4 1 0 -0.592731 -1.227265 0.000264 5 8 0 -1.140606 1.182498 0.000141 6 6 0 1.904431 -0.194366 -0.000412 7 1 0 2.990331 -0.292696 -0.001844 8 8 0 1.523330 1.086467 0.000109 9 8 0 1.144909 -1.181879 0.000526 10 1 0 0.517422 1.211486 0.000698 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8401505 2.2824890 1.6411021 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1755741278 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078459 A.U. after 9 cycles Convg = 0.7660D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124123 0.000045578 0.000010185 2 1 0.000093371 -0.000020705 0.000001664 3 8 -0.003653449 -0.000028932 0.063202366 4 1 0.003690979 0.000021133 -0.063199484 5 8 0.000000734 -0.000006619 -0.000005345 6 6 0.000012462 -0.000000317 0.000004593 7 1 -0.000018128 0.000013045 0.000003798 8 8 0.000032518 -0.000008035 0.000020150 9 8 -0.000011457 -0.000011084 -0.000025030 10 1 -0.000022906 -0.000004065 -0.000012897 ------------------------------------------------------------------- Cartesian Forces: Max 0.063202366 RMS 0.016345965 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000002( 1) 3 O 1 0.000034( 2) 2 0.000018( 10) 4 H 3 0.063307( 3) 1 0.000038( 11) 2 -0.000040( 18) 0 5 O 1 0.000014( 4) 3 0.000098( 12) 4 0.000029( 19) 0 6 C 5 0.000006( 5) 1 0.000118( 13) 3 0.000010( 20) 0 7 H 6 -0.000004( 6) 5 -0.000037( 14) 1 0.000009( 21) 0 8 O 6 -0.000006( 7) 5 0.000019( 15) 1 -0.000021( 22) 0 9 O 6 -0.000023( 8) 5 0.000035( 16) 1 0.000025( 23) 0 10 H 8 -0.000012( 9) 6 0.000045( 17) 5 -0.000007( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063307172 RMS 0.012922581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -1.12D-05 DEPred=-1.09D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4090D-02 3.2486D-02 Trust test= 1.03D+00 RLast= 1.08D-02 DXMaxT set to 5.00D-02 ITU= 1 0 Eigenvalues --- 0.00643 0.01455 0.02158 0.02723 0.08277 Eigenvalues --- 0.09010 0.13298 0.20270 0.20959 0.22986 Eigenvalues --- 0.25004 0.32625 0.34874 0.34919 0.40397 Eigenvalues --- 0.54521 0.61463 0.65704 0.66767 0.75304 Eigenvalues --- 0.80977 0.88361 1.047391000.00000 RFO step: Lambda=-1.06700620D-07 EMin= 6.43299733D-03 Quartic linear search produced a step of -0.01798. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05841 0.00000 0.00000 0.00001 0.00001 2.05842 B2 2.52423 0.00003 0.00003 -0.00001 0.00002 2.52425 B4 2.35424 0.00001 -0.00002 0.00002 0.00000 2.35424 B5 6.31519 0.00001 0.00010 -0.00047 -0.00038 6.31482 B6 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 B7 2.52529 -0.00001 0.00004 -0.00010 -0.00006 2.52523 B8 2.35425 -0.00002 -0.00002 0.00004 0.00001 2.35426 B9 1.91552 -0.00001 -0.00004 0.00001 -0.00002 1.91549 A1 1.95063 0.00002 -0.00003 0.00005 0.00002 1.95065 A2 2.00863 0.00004 0.00010 0.00000 0.00009 2.00872 A3 2.19883 0.00010 0.00000 0.00006 0.00006 2.19889 A4 1.80187 0.00012 0.00005 0.00016 0.00022 1.80209 A5 2.80724 -0.00004 0.00003 0.00001 0.00003 2.80728 A6 0.85694 0.00002 0.00006 -0.00003 0.00002 0.85697 A7 1.33982 0.00004 -0.00007 0.00009 0.00002 1.33984 A8 1.98365 0.00004 -0.00003 0.00024 0.00021 1.98386 D1 -3.14111 -0.00004 -0.00001 -0.00096 -0.00097 -3.14208 D2 0.00012 0.00003 0.00000 -0.00037 -0.00038 -0.00026 D3 0.00048 0.00001 0.00000 -0.00010 -0.00009 0.00039 D4 -3.14545 0.00001 0.00001 0.00209 0.00210 -3.14335 D5 3.14163 -0.00002 0.00000 -0.00004 -0.00005 3.14159 D6 -0.00106 0.00003 0.00001 0.00092 0.00092 -0.00014 D7 0.00058 -0.00001 0.00000 -0.00041 -0.00041 0.00017 B3 1.77634 0.06331 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002100 0.001800 NO RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-5.848757D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089270( 1) 3 3 O 1 1.335773( 2) 2 111.764( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -180.028( 18) 0 5 5 O 1 1.245811( 4) 3 125.987( 12) 4 -0.015( 19) 0 6 6 C 5 3.341657( 5) 1 103.252( 13) 3 0.022( 20) 0 7 7 H 6 1.090338( 6) 5 160.845( 14) 1 -180.101( 21) 0 8 8 O 6 1.336297( 7) 5 49.101( 15) 1 180.000( 22) 0 9 9 O 6 1.245822( 8) 5 76.767( 16) 1 -0.008( 23) 0 10 10 H 8 1.013635( 9) 6 113.667( 17) 5 0.010( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089270 3 8 0 1.240558 0.000000 -0.495285 4 1 0 1.295112 -0.000418 -1.433700 5 8 0 -1.053629 -0.000235 -0.664764 6 6 0 0.034135 -0.002081 -3.824422 7 1 0 0.031127 -0.003301 -4.914756 8 8 0 -1.205707 -0.001665 -3.325944 9 8 0 1.087996 -0.001676 -3.160007 10 1 0 -1.236909 -0.000950 -2.312790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089270 0.000000 3 O 1.335773 2.012411 0.000000 4 H 1.932048 2.835964 0.940000 0.000000 5 O 1.245811 2.046160 2.300438 2.471405 0.000000 6 C 3.824575 4.913811 3.540991 2.702891 3.341657 7 H 4.914855 6.004107 4.581971 3.703432 4.386243 8 O 3.537745 4.576882 3.741236 3.136030 2.665522 9 O 3.342062 4.386353 2.669086 1.738687 3.288281 10 H 2.622774 3.619939 3.072648 2.680285 1.658186 6 7 8 9 10 6 C 0.000000 7 H 1.090338 0.000000 8 O 1.336297 2.013475 0.000000 9 O 1.245822 2.048443 2.299698 0.000000 10 H 1.974990 2.894503 1.013635 2.474462 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900210 0.195274 -0.000123 2 1 0 -2.984757 0.296601 -0.000737 3 8 0 -1.522473 -1.085978 0.000144 4 1 0 -0.593201 -1.227589 0.000255 5 8 0 -1.140317 1.182496 0.000027 6 6 0 1.904455 -0.194471 -0.000049 7 1 0 2.990341 -0.292903 -0.000655 8 8 0 1.523471 1.086364 0.000098 9 8 0 1.144887 -1.181957 -0.000028 10 1 0 0.517612 1.211678 0.000243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8401542 2.2823204 1.6410151 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1717191323 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078424 A.U. after 8 cycles Convg = 0.6214D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139891 -0.000027192 0.000003696 2 1 0.000104317 0.000015173 -0.000000398 3 8 -0.003650523 0.000027416 0.063182648 4 1 0.003669752 -0.000022851 -0.063190346 5 8 0.000007730 0.000007200 0.000003281 6 6 0.000046193 -0.000055219 0.000019641 7 1 -0.000022704 0.000022881 -0.000002066 8 8 -0.000009317 0.000012230 0.000010176 9 8 -0.000014635 0.000018352 -0.000011150 10 1 0.000009078 0.000002010 -0.000015483 ------------------------------------------------------------------- Cartesian Forces: Max 0.063190346 RMS 0.016342074 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000021( 2) 2 -0.000004( 10) 4 H 3 0.063297( 3) 1 -0.000007( 11) 2 0.000029( 18) 0 5 O 1 -0.000016( 4) 3 -0.000011( 12) 4 -0.000021( 19) 0 6 C 5 0.000002( 5) 1 0.000001( 13) 3 -0.000009( 20) 0 7 H 6 0.000002( 6) 5 -0.000047( 14) 1 0.000015( 21) 0 8 O 6 -0.000002( 7) 5 -0.000004( 15) 1 0.000026( 22) 0 9 O 6 -0.000018( 8) 5 0.000004( 16) 1 -0.000042( 23) 0 10 H 8 -0.000016( 9) 6 -0.000016( 17) 5 0.000004( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063296820 RMS 0.012920422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 2 DE= 3.52D-08 DEPred=-5.85D-08 R=-6.02D-01 Trust test=-6.02D-01 RLast= 2.60D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 Eigenvalues --- 0.00596 0.01558 0.02140 0.02899 0.08308 Eigenvalues --- 0.08911 0.13310 0.20421 0.20954 0.23092 Eigenvalues --- 0.24987 0.32618 0.34873 0.34919 0.40400 Eigenvalues --- 0.54522 0.61465 0.65700 0.66775 0.75346 Eigenvalues --- 0.80978 0.88373 1.048211000.00000 RFO step: Lambda=-7.95924379D-08 EMin= 5.96376181D-03 Quartic linear search produced a step of -0.76830. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 -0.00001 0.00001 0.00000 2.05842 B2 2.52425 0.00002 -0.00001 0.00006 0.00005 2.52429 B4 2.35424 -0.00002 0.00000 -0.00001 -0.00001 2.35423 B5 6.31482 0.00000 0.00029 0.00005 0.00034 6.31516 B6 2.06044 0.00000 0.00001 0.00000 0.00001 2.06045 B7 2.52523 0.00000 0.00004 0.00002 0.00007 2.52530 B8 2.35426 -0.00002 -0.00001 -0.00004 -0.00005 2.35421 B9 1.91549 -0.00002 0.00002 -0.00003 -0.00001 1.91548 A1 1.95065 0.00000 -0.00002 0.00003 0.00001 1.95066 A2 2.00872 -0.00001 -0.00007 0.00007 0.00000 2.00872 A3 2.19889 -0.00001 -0.00005 0.00005 0.00000 2.19889 A4 1.80209 0.00000 -0.00017 0.00013 -0.00004 1.80205 A5 2.80728 -0.00005 -0.00003 -0.00026 -0.00028 2.80699 A6 0.85697 0.00000 -0.00002 -0.00010 -0.00011 0.85685 A7 1.33984 0.00000 -0.00001 0.00014 0.00013 1.33997 A8 1.98386 -0.00002 -0.00016 0.00019 0.00003 1.98389 D1 -3.14208 0.00003 0.00075 0.00019 0.00094 -3.14114 D2 -0.00026 -0.00002 0.00029 0.00024 0.00053 0.00027 D3 0.00039 -0.00001 0.00007 0.00000 0.00008 0.00046 D4 -3.14335 0.00002 -0.00161 -0.00271 -0.00433 -3.14767 D5 3.14159 0.00003 0.00003 0.00018 0.00022 3.14181 D6 -0.00014 -0.00004 -0.00071 -0.00028 -0.00098 -0.00113 D7 0.00017 0.00000 0.00032 0.00025 0.00057 0.00074 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004326 0.001800 NO RMS Displacement 0.000946 0.001200 YES Predicted change in Energy=-6.999394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089271( 1) 3 3 O 1 1.335798( 2) 2 111.765( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -179.974( 18) 0 5 5 O 1 1.245807( 4) 3 125.987( 12) 4 0.016( 19) 0 6 6 C 5 3.341838( 5) 1 103.250( 13) 3 0.027( 20) 0 7 7 H 6 1.090343( 6) 5 160.829( 14) 1 -180.348( 21) 0 8 8 O 6 1.336332( 7) 5 49.094( 15) 1 180.012( 22) 0 9 9 O 6 1.245795( 8) 5 76.774( 16) 1 -0.065( 23) 0 10 10 H 8 1.013628( 9) 6 113.668( 17) 5 0.042( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089271 3 8 0 1.240577 0.000000 -0.495304 4 1 0 1.295121 0.000383 -1.433720 5 8 0 -1.053631 0.000178 -0.664753 6 6 0 0.034290 -0.000882 -3.824549 7 1 0 0.031012 -0.003307 -4.914885 8 8 0 -1.205544 -0.000163 -3.325955 9 8 0 1.088192 0.000306 -3.160251 10 1 0 -1.236694 0.000697 -2.312806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089271 0.000000 3 O 1.335798 2.012438 0.000000 4 H 1.932069 2.835987 0.940000 0.000000 5 O 1.245807 2.046152 2.300457 2.471426 0.000000 6 C 3.824703 4.913940 3.541046 2.702917 3.341838 7 H 4.914984 6.004237 4.582112 3.703579 4.386352 8 O 3.537699 4.576850 3.741135 3.135901 2.665535 9 O 3.342356 4.386638 2.669300 1.738887 3.288603 10 H 2.622686 3.619881 3.072488 2.680089 1.658189 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336332 2.013399 0.000000 9 O 1.245795 2.048508 2.299713 0.000000 10 H 1.975036 2.894462 1.013628 2.474521 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900286 0.195159 -0.000223 2 1 0 -2.984845 0.296370 -0.000409 3 8 0 -1.522394 -1.086072 -0.000165 4 1 0 -0.593105 -1.227574 0.000377 5 8 0 -1.140510 1.182466 0.000091 6 6 0 1.904532 -0.194343 -0.000452 7 1 0 2.990456 -0.292389 -0.002691 8 8 0 1.523295 1.086454 0.000209 9 8 0 1.145183 -1.181962 0.000599 10 1 0 0.517423 1.211607 0.000897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399038 2.2821826 1.6409242 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1676811567 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078392 A.U. after 8 cycles Convg = 0.4425D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127677 0.000022195 0.000002096 2 1 0.000107944 -0.000013424 -0.000001760 3 8 -0.003667201 -0.000017702 0.063180114 4 1 0.003673176 0.000017941 -0.063187779 5 8 0.000011841 0.000004017 -0.000000129 6 6 -0.000015285 -0.000068777 0.000006923 7 1 -0.000002999 0.000043694 -0.000000083 8 8 0.000009204 0.000002880 0.000008274 9 8 0.000005924 0.000008680 0.000007297 10 1 0.000005073 0.000000497 -0.000014953 ------------------------------------------------------------------- Cartesian Forces: Max 0.063187779 RMS 0.016341562 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000002( 1) 3 O 1 0.000008( 2) 2 -0.000012( 10) 4 H 3 0.063294( 3) 1 0.000001( 11) 2 -0.000026( 18) 0 5 O 1 -0.000016( 4) 3 -0.000024( 12) 4 0.000013( 19) 0 6 C 5 -0.000006( 5) 1 -0.000021( 13) 3 0.000012( 20) 0 7 H 6 0.000000( 6) 5 -0.000006( 14) 1 0.000030( 21) 0 8 O 6 -0.000016( 7) 5 -0.000007( 15) 1 0.000006( 22) 0 9 O 6 0.000009( 8) 5 -0.000007( 16) 1 -0.000020( 23) 0 10 H 8 -0.000015( 9) 6 -0.000009( 17) 5 0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063294454 RMS 0.012919934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 2 DE= 6.75D-08 DEPred=-7.00D-08 R=-9.65D-01 Trust test=-9.65D-01 RLast= 2.29D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 Eigenvalues --- 0.00681 0.01584 0.02130 0.03006 0.08356 Eigenvalues --- 0.08849 0.13304 0.20606 0.20956 0.23196 Eigenvalues --- 0.24981 0.32570 0.34873 0.34917 0.40402 Eigenvalues --- 0.54529 0.61449 0.65694 0.66758 0.75389 Eigenvalues --- 0.80979 0.88390 1.049681000.00000 RFO step: Lambda=-1.63322611D-07 EMin= 6.81492283D-03 Quartic linear search produced a step of -0.90550. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 -0.00001 0.00001 0.00000 2.05842 B2 2.52429 0.00001 -0.00006 0.00001 -0.00004 2.52425 B4 2.35423 -0.00002 0.00001 0.00000 0.00001 2.35424 B5 6.31516 -0.00001 0.00003 -0.00028 -0.00026 6.31490 B6 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 B7 2.52530 -0.00002 -0.00001 -0.00005 -0.00006 2.52524 B8 2.35421 0.00001 0.00004 0.00001 0.00004 2.35425 B9 1.91548 -0.00002 0.00003 -0.00003 0.00000 1.91548 A1 1.95066 -0.00001 -0.00003 0.00002 -0.00001 1.95065 A2 2.00872 0.00000 -0.00008 0.00010 0.00001 2.00873 A3 2.19889 -0.00002 -0.00005 0.00006 0.00000 2.19889 A4 1.80205 -0.00002 -0.00016 0.00020 0.00004 1.80209 A5 2.80699 -0.00001 0.00023 0.00002 0.00025 2.80724 A6 0.85685 -0.00001 0.00008 0.00001 0.00009 0.85694 A7 1.33997 -0.00001 -0.00013 0.00003 -0.00010 1.33986 A8 1.98389 -0.00001 -0.00022 0.00013 -0.00009 1.98380 D1 -3.14114 -0.00003 0.00003 -0.00080 -0.00077 -3.14192 D2 0.00027 0.00001 -0.00014 -0.00041 -0.00055 -0.00027 D3 0.00046 0.00001 0.00002 -0.00011 -0.00009 0.00037 D4 -3.14767 0.00003 0.00202 0.00376 0.00578 -3.14190 D5 3.14181 0.00001 -0.00016 -0.00016 -0.00032 3.14149 D6 -0.00113 -0.00002 0.00006 0.00093 0.00099 -0.00014 D7 0.00074 0.00000 -0.00014 -0.00055 -0.00069 0.00005 B3 1.77634 0.06329 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005777 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-3.764944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089271( 1) 3 3 O 1 1.335776( 2) 2 111.764( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -180.019( 18) 0 5 5 O 1 1.245810( 4) 3 125.987( 12) 4 -0.016( 19) 0 6 6 C 5 3.341704( 5) 1 103.252( 13) 3 0.021( 20) 0 7 7 H 6 1.090339( 6) 5 160.843( 14) 1 -180.017( 21) 0 8 8 O 6 1.336299( 7) 5 49.099( 15) 1 179.994( 22) 0 9 9 O 6 1.245817( 8) 5 76.768( 16) 1 -0.008( 23) 0 10 10 H 8 1.013630( 9) 6 113.663( 17) 5 0.003( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089271 3 8 0 1.240560 0.000000 -0.495287 4 1 0 1.295124 -0.000276 -1.433702 5 8 0 -1.053631 -0.000054 -0.664758 6 6 0 0.034141 -0.001387 -3.824463 7 1 0 0.031091 -0.001890 -4.914797 8 8 0 -1.205690 -0.001093 -3.325949 9 8 0 1.088015 -0.001166 -3.160076 10 1 0 -1.236805 -0.000643 -2.312796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089271 0.000000 3 O 1.335776 2.012415 0.000000 4 H 1.932058 2.835973 0.940000 0.000000 5 O 1.245810 2.046157 2.300442 2.471422 0.000000 6 C 3.824615 4.913853 3.541025 2.702927 3.341704 7 H 4.914896 6.004150 4.582018 3.703485 4.386281 8 O 3.537743 4.576883 3.741227 3.136027 2.665531 9 O 3.342134 4.386426 2.669152 1.738753 3.288352 10 H 2.622730 3.619910 3.072568 2.680199 1.658187 6 7 8 9 10 6 C 0.000000 7 H 1.090339 0.000000 8 O 1.336299 2.013472 0.000000 9 O 1.245817 2.048447 2.299694 0.000000 10 H 1.974953 2.894473 1.013630 2.474403 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900230 0.195252 -0.000111 2 1 0 -2.984780 0.296561 -0.000526 3 8 0 -1.522469 -1.085996 0.000110 4 1 0 -0.593197 -1.227601 0.000193 5 8 0 -1.140360 1.182490 0.000061 6 6 0 1.904480 -0.194439 -0.000040 7 1 0 2.990373 -0.292811 -0.000127 8 8 0 1.523439 1.086382 0.000032 9 8 0 1.144957 -1.181953 -0.000045 10 1 0 0.517572 1.211592 0.000095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8401299 2.2822717 1.6409880 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1707572970 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078444 A.U. after 8 cycles Convg = 0.5116D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138859 -0.000005161 0.000005611 2 1 0.000105290 0.000006395 -0.000001418 3 8 -0.003651810 0.000014035 0.063180333 4 1 0.003669646 -0.000016100 -0.063189093 5 8 0.000009664 -0.000001492 0.000000723 6 6 0.000040414 -0.000003514 0.000010596 7 1 -0.000021055 0.000001112 -0.000001556 8 8 -0.000002562 0.000001297 0.000010869 9 8 -0.000010003 0.000002878 -0.000005294 10 1 -0.000000724 0.000000550 -0.000010771 ------------------------------------------------------------------- Cartesian Forces: Max 0.063189093 RMS 0.016341615 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000020( 2) 2 -0.000007( 10) 4 H 3 0.063296( 3) 1 -0.000008( 11) 2 0.000012( 18) 0 5 O 1 -0.000016( 4) 3 -0.000018( 12) 4 -0.000008( 19) 0 6 C 5 -0.000002( 5) 1 -0.000008( 13) 3 -0.000012( 20) 0 7 H 6 0.000002( 6) 5 -0.000043( 14) 1 0.000001( 21) 0 8 O 6 0.000003( 7) 5 0.000005( 15) 1 0.000003( 22) 0 9 O 6 -0.000011( 8) 5 -0.000002( 16) 1 -0.000007( 23) 0 10 H 8 -0.000011( 9) 6 0.000002( 17) 5 0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295560 RMS 0.012920158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 2 DE= 1.56D-08 DEPred=-3.76D-08 R=-4.15D-01 Trust test=-4.15D-01 RLast= 3.84D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 0 Eigenvalues --- 0.00467 0.01627 0.02134 0.03122 0.08390 Eigenvalues --- 0.08821 0.13289 0.20774 0.20960 0.23345 Eigenvalues --- 0.24978 0.32474 0.34873 0.34914 0.40407 Eigenvalues --- 0.54537 0.61423 0.65674 0.66738 0.75436 Eigenvalues --- 0.80980 0.88411 1.051281000.00000 RFO step: Lambda=-6.47940054D-08 EMin= 4.67051743D-03 Quartic linear search produced a step of -0.72162. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 -0.00001 0.00000 0.00000 2.05842 B2 2.52425 0.00002 -0.00001 0.00005 0.00004 2.52429 B4 2.35424 -0.00002 0.00000 -0.00001 -0.00001 2.35423 B5 6.31490 0.00000 0.00021 -0.00004 0.00017 6.31507 B6 2.06044 0.00000 0.00001 0.00000 0.00001 2.06045 B7 2.52524 0.00000 0.00004 0.00000 0.00004 2.52528 B8 2.35425 -0.00001 0.00000 -0.00003 -0.00003 2.35422 B9 1.91548 -0.00001 0.00002 -0.00004 -0.00001 1.91547 A1 1.95065 -0.00001 -0.00002 0.00001 -0.00001 1.95064 A2 2.00873 -0.00001 -0.00008 0.00006 -0.00001 2.00872 A3 2.19889 -0.00002 -0.00005 0.00004 -0.00001 2.19888 A4 1.80209 -0.00001 -0.00015 0.00012 -0.00004 1.80205 A5 2.80724 -0.00004 0.00000 -0.00019 -0.00019 2.80705 A6 0.85694 0.00000 0.00000 -0.00007 -0.00007 0.85688 A7 1.33986 0.00000 -0.00003 0.00011 0.00008 1.33994 A8 1.98380 0.00000 -0.00011 0.00017 0.00006 1.98386 D1 -3.14192 0.00001 0.00058 0.00006 0.00065 -3.14127 D2 -0.00027 -0.00001 0.00028 0.00018 0.00046 0.00019 D3 0.00037 -0.00001 0.00008 0.00004 0.00012 0.00049 D4 -3.14190 0.00000 -0.00256 -0.00254 -0.00511 -3.14700 D5 3.14149 0.00000 0.00011 0.00005 0.00016 3.14165 D6 -0.00014 -0.00001 -0.00067 -0.00031 -0.00098 -0.00112 D7 0.00005 0.00000 0.00038 0.00022 0.00061 0.00066 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005107 0.001800 NO RMS Displacement 0.001083 0.001200 YES Predicted change in Energy=-5.167715D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089269( 1) 3 3 O 1 1.335797( 2) 2 111.764( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -179.982( 18) 0 5 5 O 1 1.245804( 4) 3 125.987( 12) 4 0.011( 19) 0 6 6 C 5 3.341791( 5) 1 103.250( 13) 3 0.028( 20) 0 7 7 H 6 1.090342( 6) 5 160.832( 14) 1 -180.310( 21) 0 8 8 O 6 1.336320( 7) 5 49.095( 15) 1 180.003( 22) 0 9 9 O 6 1.245802( 8) 5 76.773( 16) 1 -0.064( 23) 0 10 10 H 8 1.013624( 9) 6 113.667( 17) 5 0.038( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089269 3 8 0 1.240583 0.000000 -0.495284 4 1 0 1.295143 0.000273 -1.433700 5 8 0 -1.053614 0.000132 -0.664775 6 6 0 0.034359 -0.001125 -3.824503 7 1 0 0.031162 -0.003379 -4.914838 8 8 0 -1.205485 -0.000543 -3.325968 9 8 0 1.088234 0.000097 -3.160147 10 1 0 -1.236651 0.000356 -2.312824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089269 0.000000 3 O 1.335797 2.012425 0.000000 4 H 1.932069 2.835977 0.940000 0.000000 5 O 1.245804 2.046161 2.300449 2.471418 0.000000 6 C 3.824657 4.913892 3.540999 2.702872 3.341791 7 H 4.914938 6.004189 4.582048 3.703510 4.386318 8 O 3.537691 4.576846 3.741125 3.135893 2.665523 9 O 3.342272 4.386547 2.669214 1.738802 3.288525 10 H 2.622682 3.619882 3.072481 2.680082 1.658182 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336320 2.013408 0.000000 9 O 1.245802 2.048500 2.299705 0.000000 10 H 1.975004 2.894449 1.013624 2.474478 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900263 0.195180 -0.000214 2 1 0 -2.984820 0.296385 -0.000480 3 8 0 -1.522383 -1.086053 -0.000177 4 1 0 -0.593097 -1.227566 0.000321 5 8 0 -1.140472 1.182473 0.000151 6 6 0 1.904505 -0.194366 -0.000409 7 1 0 2.990421 -0.292486 -0.002397 8 8 0 1.523321 1.086435 0.000135 9 8 0 1.145107 -1.181956 0.000580 10 1 0 0.517455 1.211597 0.000789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399765 2.2822450 1.6409622 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1694096197 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078413 A.U. after 8 cycles Convg = 0.4899D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121316 0.000017161 0.000001684 2 1 0.000104885 -0.000009596 -0.000000582 3 8 -0.003666440 -0.000013009 0.063183846 4 1 0.003673700 0.000013938 -0.063188522 5 8 0.000006980 0.000002898 -0.000000087 6 6 0.000000499 -0.000058586 0.000006525 7 1 -0.000005560 0.000037751 -0.000000555 8 8 0.000004607 0.000002569 0.000007178 9 8 0.000000724 0.000006258 0.000000339 10 1 0.000001921 0.000000616 -0.000009828 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188522 RMS 0.016342132 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000008( 2) 2 -0.000006( 10) 4 H 3 0.063295( 3) 1 0.000000( 11) 2 -0.000019( 18) 0 5 O 1 -0.000010( 4) 3 -0.000010( 12) 4 0.000011( 19) 0 6 C 5 -0.000003( 5) 1 -0.000006( 13) 3 0.000012( 20) 0 7 H 6 0.000000( 6) 5 -0.000011( 14) 1 0.000026( 21) 0 8 O 6 -0.000007( 7) 5 -0.000003( 15) 1 0.000006( 22) 0 9 O 6 0.000001( 8) 5 0.000000( 16) 1 -0.000014( 23) 0 10 H 8 -0.000010( 9) 6 -0.000003( 17) 5 0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295225 RMS 0.012920087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 2 DE= 4.61D-08 DEPred=-5.17D-08 R=-8.93D-01 Trust test=-8.93D-01 RLast= 1.62D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 0 Eigenvalues --- 0.00447 0.01663 0.02141 0.03199 0.08417 Eigenvalues --- 0.08800 0.13251 0.20910 0.20993 0.23526 Eigenvalues --- 0.24976 0.32285 0.34873 0.34910 0.40411 Eigenvalues --- 0.54545 0.61374 0.65633 0.66685 0.75492 Eigenvalues --- 0.80980 0.88442 1.053461000.00000 RFO step: Lambda=-3.30837037D-07 EMin= 4.46945786D-03 Quartic linear search produced a step of -0.87236. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 -0.00001 0.00001 0.00001 2.05843 B2 2.52429 0.00001 -0.00005 -0.00002 -0.00007 2.52422 B4 2.35423 -0.00001 0.00001 0.00002 0.00003 2.35426 B5 6.31507 0.00000 0.00011 -0.00024 -0.00013 6.31494 B6 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 B7 2.52528 -0.00001 0.00001 -0.00004 -0.00003 2.52525 B8 2.35422 0.00000 0.00002 0.00001 0.00003 2.35426 B9 1.91547 -0.00001 0.00004 0.00000 0.00004 1.91551 A1 1.95064 -0.00001 -0.00001 0.00005 0.00003 1.95068 A2 2.00872 0.00000 -0.00008 0.00009 0.00000 2.00872 A3 2.19888 -0.00001 -0.00005 0.00008 0.00003 2.19891 A4 1.80205 -0.00001 -0.00015 0.00019 0.00004 1.80209 A5 2.80705 -0.00001 0.00017 0.00013 0.00030 2.80734 A6 0.85688 0.00000 0.00006 0.00005 0.00011 0.85698 A7 1.33994 0.00000 -0.00010 -0.00002 -0.00012 1.33981 A8 1.98386 0.00000 -0.00019 0.00011 -0.00008 1.98378 D1 -3.14127 -0.00002 0.00014 -0.00110 -0.00096 -3.14223 D2 0.00019 0.00001 -0.00006 -0.00064 -0.00070 -0.00051 D3 0.00049 0.00001 -0.00001 -0.00034 -0.00035 0.00014 D4 -3.14700 0.00003 0.00136 0.00758 0.00894 -3.13807 D5 3.14165 0.00001 -0.00001 0.00001 0.00000 3.14165 D6 -0.00112 -0.00001 0.00005 0.00191 0.00196 0.00084 D7 0.00066 0.00000 -0.00006 -0.00103 -0.00109 -0.00043 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008936 0.001800 NO RMS Displacement 0.001899 0.001200 NO Predicted change in Energy=-4.854409D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089273( 1) 3 3 O 1 1.335761( 2) 2 111.765( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -180.037( 18) 0 5 5 O 1 1.245819( 4) 3 125.988( 12) 4 -0.029( 19) 0 6 6 C 5 3.341721( 5) 1 103.252( 13) 3 0.008( 20) 0 7 7 H 6 1.090338( 6) 5 160.849( 14) 1 -179.798( 21) 0 8 8 O 6 1.336305( 7) 5 49.102( 15) 1 180.003( 22) 0 9 9 O 6 1.245819( 8) 5 76.766( 16) 1 0.048( 23) 0 10 10 H 8 1.013646( 9) 6 113.662( 17) 5 -0.025( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089273 3 8 0 1.240534 0.000000 -0.495311 4 1 0 1.295068 -0.000544 -1.433728 5 8 0 -1.053668 -0.000129 -0.664718 6 6 0 0.033964 -0.000898 -3.824490 7 1 0 0.030979 0.000107 -4.914823 8 8 0 -1.205870 -0.000694 -3.325969 9 8 0 1.087839 -0.001793 -3.160100 10 1 0 -1.236964 -0.000874 -2.312800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089273 0.000000 3 O 1.335761 2.012419 0.000000 4 H 1.932039 2.835972 0.940000 0.000000 5 O 1.245819 2.046143 2.300447 2.471424 0.000000 6 C 3.824641 4.913881 3.541079 2.702985 3.341721 7 H 4.914921 6.004177 4.582042 3.703505 4.386326 8 O 3.537823 4.576952 3.741325 3.136123 2.665600 9 O 3.342100 4.386408 2.669161 1.738766 3.288310 10 H 2.622808 3.619970 3.072663 2.680290 1.658244 6 7 8 9 10 6 C 0.000000 7 H 1.090338 0.000000 8 O 1.336305 2.013517 0.000000 9 O 1.245819 2.048416 2.299698 0.000000 10 H 1.974959 2.894513 1.013646 2.474394 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900236 0.195274 -0.000005 2 1 0 -2.984782 0.296652 -0.000334 3 8 0 -1.522530 -1.085973 0.000397 4 1 0 -0.593262 -1.227608 0.000148 5 8 0 -1.140340 1.182504 -0.000147 6 6 0 1.904493 -0.194483 0.000259 7 1 0 2.990371 -0.292987 0.001592 8 8 0 1.523526 1.086366 0.000060 9 8 0 1.144904 -1.181950 -0.000623 10 1 0 0.517648 1.211619 -0.000431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8401550 2.2822135 1.6409600 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1695413114 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078388 A.U. after 8 cycles Convg = 0.5680D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163101 -0.000015184 0.000010122 2 1 0.000108844 0.000013140 -0.000002542 3 8 -0.003641424 0.000028466 0.063173150 4 1 0.003667538 -0.000035017 -0.063189167 5 8 0.000019515 -0.000004468 -0.000000527 6 6 0.000047747 0.000029418 0.000017723 7 1 -0.000030383 -0.000022879 -0.000001940 8 8 0.000001534 0.000000112 0.000018669 9 8 -0.000012022 0.000004760 -0.000003874 10 1 0.000001752 0.000001652 -0.000021614 ------------------------------------------------------------------- Cartesian Forces: Max 0.063189167 RMS 0.016340620 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000003( 1) 3 O 1 0.000030( 2) 2 -0.000014( 10) 4 H 3 0.063296( 3) 1 -0.000008( 11) 2 0.000026( 18) 0 5 O 1 -0.000028( 4) 3 -0.000035( 12) 4 -0.000023( 19) 0 6 C 5 -0.000006( 5) 1 -0.000016( 13) 3 -0.000034( 20) 0 7 H 6 0.000002( 6) 5 -0.000062( 14) 1 -0.000016( 21) 0 8 O 6 -0.000004( 7) 5 0.000002( 15) 1 0.000002( 22) 0 9 O 6 -0.000012( 8) 5 -0.000007( 16) 1 -0.000011( 23) 0 10 H 8 -0.000022( 9) 6 -0.000002( 17) 5 0.000003( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295520 RMS 0.012920161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 2 DE= 7.09D-08 DEPred=-4.85D-09 R=-1.46D+01 Trust test=-1.46D+01 RLast= 7.82D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00433 0.01674 0.02146 0.03221 0.08397 Eigenvalues --- 0.08827 0.13208 0.20938 0.21083 0.23730 Eigenvalues --- 0.24976 0.32104 0.34873 0.34907 0.40417 Eigenvalues --- 0.54549 0.61328 0.65592 0.66626 0.75543 Eigenvalues --- 0.80981 0.88470 1.055371000.00000 RFO step: Lambda=-4.98946873D-08 EMin= 4.32962925D-03 Quartic linear search produced a step of -0.77298. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05843 0.00000 -0.00001 0.00000 -0.00001 2.05842 B2 2.52422 0.00003 0.00001 0.00006 0.00006 2.52429 B4 2.35426 -0.00003 -0.00001 -0.00002 -0.00003 2.35423 B5 6.31494 -0.00001 0.00020 -0.00013 0.00007 6.31500 B6 2.06044 0.00000 0.00001 0.00000 0.00001 2.06045 B7 2.52525 0.00000 0.00003 -0.00002 0.00001 2.52526 B8 2.35426 -0.00001 -0.00001 -0.00002 -0.00003 2.35423 B9 1.91551 -0.00002 0.00000 -0.00005 -0.00005 1.91546 A1 1.95068 -0.00001 -0.00004 0.00000 -0.00004 1.95064 A2 2.00872 -0.00001 -0.00008 0.00008 0.00000 2.00873 A3 2.19891 -0.00004 -0.00006 0.00003 -0.00003 2.19888 A4 1.80209 -0.00002 -0.00017 0.00013 -0.00003 1.80206 A5 2.80734 -0.00006 -0.00008 -0.00021 -0.00028 2.80706 A6 0.85698 0.00000 -0.00003 -0.00008 -0.00011 0.85688 A7 1.33981 -0.00001 0.00000 0.00012 0.00012 1.33994 A8 1.98378 0.00000 -0.00010 0.00016 0.00006 1.98384 D1 -3.14223 0.00003 0.00087 -0.00011 0.00075 -3.14148 D2 -0.00051 -0.00002 0.00049 0.00005 0.00053 0.00002 D3 0.00014 -0.00003 0.00027 0.00003 0.00029 0.00043 D4 -3.13807 -0.00002 -0.00571 -0.00143 -0.00714 -3.14521 D5 3.14165 0.00000 -0.00001 -0.00005 -0.00006 3.14159 D6 0.00084 -0.00001 -0.00147 -0.00018 -0.00165 -0.00081 D7 -0.00043 0.00000 0.00078 0.00009 0.00088 0.00045 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007137 0.001800 NO RMS Displacement 0.001521 0.001200 NO Predicted change in Energy=-2.528827D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089269( 1) 3 3 O 1 1.335795( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -179.993( 18) 0 5 5 O 1 1.245803( 4) 3 125.986( 12) 4 0.001( 19) 0 6 6 C 5 3.341756( 5) 1 103.250( 13) 3 0.025( 20) 0 7 7 H 6 1.090342( 6) 5 160.833( 14) 1 -180.207( 21) 0 8 8 O 6 1.336312( 7) 5 49.095( 15) 1 180.000( 22) 0 9 9 O 6 1.245805( 8) 5 76.773( 16) 1 -0.046( 23) 0 10 10 H 8 1.013619( 9) 6 113.666( 17) 5 0.026( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089269 3 8 0 1.240584 0.000000 -0.495277 4 1 0 1.295158 0.000097 -1.433691 5 8 0 -1.053607 0.000092 -0.664783 6 6 0 0.034367 -0.001072 -3.824474 7 1 0 0.031185 -0.002667 -4.914810 8 8 0 -1.205472 -0.000611 -3.325946 9 8 0 1.088242 -0.000185 -3.160113 10 1 0 -1.236623 0.000095 -2.312806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089269 0.000000 3 O 1.335795 2.012420 0.000000 4 H 1.932072 2.835977 0.940000 0.000000 5 O 1.245803 2.046164 2.300445 2.471420 0.000000 6 C 3.824628 4.913863 3.540976 2.702857 3.341756 7 H 4.914909 6.004161 4.582022 3.703488 4.386286 8 O 3.537666 4.576821 3.741107 3.135886 2.665493 9 O 3.342242 4.386516 2.669187 1.738777 3.288493 10 H 2.622653 3.619855 3.072453 2.680066 1.658154 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336312 2.013408 0.000000 9 O 1.245805 2.048496 2.299701 0.000000 10 H 1.974982 2.894438 1.013619 2.474454 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900248 0.195188 -0.000173 2 1 0 -2.984805 0.296393 -0.000445 3 8 0 -1.522378 -1.086046 -0.000097 4 1 0 -0.593093 -1.227573 0.000233 5 8 0 -1.140448 1.182472 0.000125 6 6 0 1.904490 -0.194367 -0.000292 7 1 0 2.990406 -0.292503 -0.001615 8 8 0 1.523314 1.086428 0.000092 9 8 0 1.145086 -1.181957 0.000389 10 1 0 0.517450 1.211576 0.000546 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8400077 2.2822845 1.6409850 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1704672503 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078448 A.U. after 8 cycles Convg = 0.7075D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118514 0.000012572 0.000001900 2 1 0.000103689 -0.000005192 -0.000000492 3 8 -0.003665297 -0.000006446 0.063185432 4 1 0.003673483 0.000006127 -0.063188848 5 8 0.000004671 0.000000365 0.000000730 6 6 0.000008174 -0.000033853 0.000003186 7 1 -0.000006309 0.000023405 -0.000000630 8 8 0.000002216 0.000000227 0.000005324 9 8 -0.000001094 0.000002121 -0.000001193 10 1 -0.000001020 0.000000673 -0.000005409 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188848 RMS 0.016342363 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000009( 2) 2 -0.000003( 10) 4 H 3 0.063296( 3) 1 -0.000002( 11) 2 -0.000010( 18) 0 5 O 1 -0.000007( 4) 3 -0.000006( 12) 4 0.000009( 19) 0 6 C 5 -0.000001( 5) 1 -0.000002( 13) 3 0.000008( 20) 0 7 H 6 0.000001( 6) 5 -0.000013( 14) 1 0.000016( 21) 0 8 O 6 -0.000001( 7) 5 0.000001( 15) 1 0.000001( 22) 0 9 O 6 -0.000002( 8) 5 0.000001( 16) 1 -0.000005( 23) 0 10 H 8 -0.000005( 9) 6 0.000002( 17) 5 0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295538 RMS 0.012920149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 2 DE= 1.18D-08 DEPred=-2.53D-08 R=-4.67D-01 Trust test=-4.67D-01 RLast= 6.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00429 0.01674 0.02147 0.03195 0.08360 Eigenvalues --- 0.08857 0.13176 0.20942 0.21155 0.23880 Eigenvalues --- 0.24976 0.31954 0.34872 0.34905 0.40421 Eigenvalues --- 0.54550 0.61291 0.65557 0.66566 0.75581 Eigenvalues --- 0.80982 0.88492 1.056881000.00000 RFO step: Lambda=-2.32306434D-07 EMin= 4.29361994D-03 Quartic linear search produced a step of -0.75958. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52429 0.00001 -0.00004 0.00007 0.00003 2.52431 B4 2.35423 -0.00001 0.00001 -0.00001 0.00000 2.35423 B5 6.31500 0.00000 0.00014 0.00063 0.00077 6.31578 B6 2.06045 0.00000 0.00000 -0.00001 0.00000 2.06044 B7 2.52526 0.00000 0.00002 0.00005 0.00007 2.52534 B8 2.35423 0.00000 0.00002 -0.00003 -0.00002 2.35421 B9 1.91546 -0.00001 0.00004 -0.00003 0.00001 1.91548 A1 1.95064 0.00000 -0.00001 0.00000 -0.00001 1.95063 A2 2.00873 0.00000 -0.00008 0.00002 -0.00006 2.00867 A3 2.19888 -0.00001 -0.00004 0.00006 0.00002 2.19890 A4 1.80206 0.00000 -0.00014 0.00005 -0.00009 1.80196 A5 2.80706 -0.00001 0.00014 -0.00003 0.00010 2.80716 A6 0.85688 0.00000 0.00005 0.00002 0.00007 0.85695 A7 1.33994 0.00000 -0.00009 -0.00004 -0.00013 1.33981 A8 1.98384 0.00000 -0.00015 0.00007 -0.00008 1.98376 D1 -3.14148 -0.00001 0.00028 0.00127 0.00155 -3.13993 D2 0.00002 0.00001 0.00007 0.00103 0.00111 0.00113 D3 0.00043 0.00001 0.00004 0.00036 0.00040 0.00083 D4 -3.14521 0.00002 -0.00018 -0.00589 -0.00608 -3.15128 D5 3.14159 0.00000 0.00003 -0.00055 -0.00052 3.14107 D6 -0.00081 0.00000 -0.00020 -0.00174 -0.00194 -0.00275 D7 0.00045 0.00000 0.00010 0.00077 0.00087 0.00132 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006077 0.001800 NO RMS Displacement 0.001387 0.001200 NO Predicted change in Energy=-2.257716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089268( 1) 3 3 O 1 1.335809( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.088( 11) 2 -179.905( 18) 0 5 5 O 1 1.245803( 4) 3 125.987( 12) 4 0.065( 19) 0 6 6 C 5 3.342165( 5) 1 103.245( 13) 3 0.047( 20) 0 7 7 H 6 1.090340( 6) 5 160.839( 14) 1 -180.555( 21) 0 8 8 O 6 1.336352( 7) 5 49.100( 15) 1 179.970( 22) 0 9 9 O 6 1.245796( 8) 5 76.765( 16) 1 -0.157( 23) 0 10 10 H 8 1.013627( 9) 6 113.661( 17) 5 0.075( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089268 3 8 0 1.240603 0.000000 -0.495268 4 1 0 1.295133 0.001416 -1.433683 5 8 0 -1.053612 0.000537 -0.664777 6 6 0 0.034762 -0.000802 -3.824762 7 1 0 0.031798 -0.004490 -4.915092 8 8 0 -1.205192 -0.000434 -3.326416 9 8 0 1.088486 0.001991 -3.160183 10 1 0 -1.236422 0.001172 -2.313272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 O 1.335809 2.012424 0.000000 4 H 1.932051 2.835958 0.940000 0.000000 5 O 1.245803 2.046160 2.300469 2.471401 0.000000 6 C 3.824920 4.914154 3.541128 2.702924 3.342165 7 H 4.915197 6.004446 4.582148 3.703546 4.386721 8 O 3.538013 4.577200 3.741299 3.135932 2.665953 9 O 3.342389 4.386644 2.669254 1.738822 3.288714 10 H 2.622969 3.620224 3.072588 2.680009 1.658601 6 7 8 9 10 6 C 0.000000 7 H 1.090340 0.000000 8 O 1.336352 2.013468 0.000000 9 O 1.245796 2.048496 2.299696 0.000000 10 H 1.974973 2.894458 1.013627 2.474361 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900396 0.195122 -0.000376 2 1 0 -2.984965 0.296193 -0.000474 3 8 0 -1.522378 -1.086085 -0.000774 4 1 0 -0.593071 -1.227454 0.000707 5 8 0 -1.140724 1.182504 0.000598 6 6 0 1.904641 -0.194384 -0.000844 7 1 0 2.990542 -0.292601 -0.004433 8 8 0 1.523498 1.086462 -0.000078 9 8 0 1.145155 -1.181898 0.001512 10 1 0 0.517622 1.211565 0.001447 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399437 2.2819009 1.6407824 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1620821676 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078252 A.U. after 8 cycles Convg = 0.6780D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123104 0.000064780 0.000005664 2 1 0.000104830 -0.000041623 0.000000766 3 8 -0.003674063 -0.000059230 0.063175551 4 1 0.003679080 0.000055380 -0.063184230 5 8 0.000013610 -0.000000051 -0.000022289 6 6 -0.000005553 -0.000057424 0.000023382 7 1 -0.000012602 0.000049110 0.000000344 8 8 0.000023170 -0.000000311 0.000024147 9 8 0.000001426 -0.000002624 -0.000004929 10 1 -0.000006794 -0.000008008 -0.000018406 ------------------------------------------------------------------- Cartesian Forces: Max 0.063184230 RMS 0.016340623 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000001( 1) 3 O 1 0.000008( 2) 2 -0.000006( 10) 4 H 3 0.063291( 3) 1 0.000013( 11) 2 -0.000080( 18) 0 5 O 1 -0.000012( 4) 3 -0.000008( 12) 4 0.000016( 19) 0 6 C 5 -0.000023( 5) 1 0.000004( 13) 3 0.000003( 20) 0 7 H 6 0.000000( 6) 5 -0.000025( 14) 1 0.000033( 21) 0 8 O 6 -0.000013( 7) 5 -0.000015( 15) 1 -0.000011( 22) 0 9 O 6 -0.000001( 8) 5 0.000012( 16) 1 0.000006( 23) 0 10 H 8 -0.000018( 9) 6 0.000014( 17) 5 -0.000014( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063291263 RMS 0.012919293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 2 DE= 2.07D-07 DEPred=-2.26D-07 R=-9.17D-01 Trust test=-9.17D-01 RLast= 6.37D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 1 0 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00048 0.00048 2.05890 B2 2.52431 0.00001 0.00000 0.00492 0.00492 2.52924 B4 2.35423 -0.00001 0.00000 -0.00776 -0.00776 2.34647 B5 6.31578 -0.00002 0.00000 -0.01456 -0.01456 6.30122 B6 2.06044 0.00000 0.00000 -0.00030 -0.00030 2.06015 B7 2.52534 -0.00001 0.00000 -0.00816 -0.00816 2.51718 B8 2.35421 0.00000 0.00000 -0.00089 -0.00089 2.35332 B9 1.91548 -0.00002 0.00000 -0.01137 -0.01137 1.90411 A1 1.95063 -0.00001 0.00000 -0.00367 -0.00367 1.94696 A2 2.00867 0.00001 0.00000 0.00837 0.00837 2.01703 A3 2.19890 -0.00001 0.00000 -0.00511 -0.00511 2.19379 A4 1.80196 0.00000 0.00000 0.00250 0.00250 1.80447 A5 2.80716 -0.00003 0.00000 -0.01568 -0.01568 2.79148 A6 0.85695 -0.00001 0.00000 -0.00923 -0.00923 0.84772 A7 1.33981 0.00001 0.00000 0.00725 0.00725 1.34706 A8 1.98376 0.00001 0.00000 0.00881 0.00881 1.99257 D1 -3.13993 -0.00008 0.00000 -0.05000 -0.05000 -3.18993 D2 0.00113 0.00002 0.00000 0.00987 0.00987 0.01100 D3 0.00083 0.00000 0.00000 0.00180 0.00180 0.00263 D4 -3.15128 0.00003 0.00000 0.02079 0.02079 -3.13049 D5 3.14107 -0.00001 0.00000 -0.00710 -0.00710 3.13397 D6 -0.00275 0.00001 0.00000 0.00375 0.00375 0.00101 D7 0.00132 -0.00001 0.00000 -0.00874 -0.00874 -0.00743 B3 1.77634 0.06329 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.013299 0.001200 NO Predicted change in Energy=-5.184737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089522( 1) 3 3 O 1 1.338414( 2) 2 111.552( 10) 4 4 H 3 0.940000( 3) 1 115.568( 11) 2 -182.770( 18) 0 5 5 O 1 1.241697( 4) 3 125.695( 12) 4 0.630( 19) 0 6 6 C 5 3.334460( 5) 1 103.388( 13) 3 0.151( 20) 0 7 7 H 6 1.090183( 6) 5 159.940( 14) 1 -179.364( 21) 0 8 8 O 6 1.332035( 7) 5 48.571( 15) 1 179.563( 22) 0 9 9 O 6 1.245324( 8) 5 77.181( 16) 1 0.058( 23) 0 10 10 H 8 1.007610( 9) 6 114.166( 17) 5 -0.425( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089522 3 8 0 1.244834 0.000000 -0.491669 4 1 0 1.311017 -0.040972 -1.428440 5 8 0 -1.043629 -0.059803 -0.670129 6 6 0 0.063815 -0.217738 -3.811346 7 1 0 0.051231 -0.276393 -4.899877 8 8 0 -1.170548 -0.221770 -3.310697 9 8 0 1.117163 -0.159444 -3.149613 10 1 0 -1.208011 -0.169302 -2.305152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089522 0.000000 3 O 1.338414 2.012405 0.000000 4 H 1.939301 2.839116 0.940000 0.000000 5 O 1.241697 2.046732 2.296190 2.473813 0.000000 6 C 3.818094 4.906118 3.530223 2.695366 3.334460 7 H 4.907934 5.995992 4.575302 3.700454 4.374517 8 O 3.518534 4.558650 3.718894 3.119895 2.648573 9 O 3.345675 4.386769 2.665781 1.736102 3.290409 10 H 2.608002 3.607182 3.055132 2.670317 1.646909 6 7 8 9 10 6 C 0.000000 7 H 1.090183 0.000000 8 O 1.332035 2.005298 0.000000 9 O 1.245324 2.052636 2.294222 0.000000 10 H 1.971931 2.886132 1.007610 2.473792 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897768 0.192375 0.003474 2 1 0 -2.981736 0.283205 -0.058334 3 8 0 -1.510884 -1.088902 0.002435 4 1 0 -0.581930 -1.232183 0.013145 5 8 0 -1.141810 1.177430 0.006054 6 6 0 1.901637 -0.184928 0.000878 7 1 0 2.989083 -0.262054 0.004378 8 8 0 1.505194 1.086739 -0.002861 9 8 0 1.153323 -1.180339 -0.002958 10 1 0 0.504785 1.206926 -0.006665 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8546791 2.2965407 1.6495582 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.6366407083 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.404794117 A.U. after 12 cycles Convg = 0.5431D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006773194 -0.007133032 0.000512889 2 1 -0.000361310 0.002976678 -0.000137909 3 8 -0.004682761 0.004588403 0.064973454 4 1 0.003495566 -0.002682142 -0.062859351 5 8 -0.004941270 0.001862194 -0.001229599 6 6 0.001022958 -0.000467123 -0.001024470 7 1 0.001306047 0.000140821 -0.000205048 8 8 -0.003778062 -0.000404631 -0.003439530 9 8 0.001305063 0.000372851 -0.000446447 10 1 -0.000139424 0.000745981 0.003856010 ------------------------------------------------------------------- Cartesian Forces: Max 0.064973454 RMS 0.016751621 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000138( 1) 3 O 1 -0.001881( 2) 2 0.000932( 10) 4 H 3 0.063006( 3) 1 -0.001673( 11) 2 0.005708( 18) 0 5 O 1 0.005626( 4) 3 0.003274( 12) 4 -0.005574( 19) 0 6 C 5 0.001074( 5) 1 0.001361( 13) 3 -0.001330( 20) 0 7 H 6 0.000182( 6) 5 0.002698( 14) 1 0.000098( 21) 0 8 O 6 0.003786( 7) 5 0.002632( 15) 1 0.000492( 22) 0 9 O 6 0.000884( 8) 5 0.002492( 16) 1 -0.000854( 23) 0 10 H 8 0.003892( 9) 6 -0.000036( 17) 5 0.000945( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063006487 RMS 0.013134603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 2 ITU= 0 -1 -1 -1 -1 -1 -1 -1 1 0 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99293. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05890 -0.00014 -0.00048 0.00000 -0.00048 2.05842 B2 2.52924 -0.00188 -0.00497 0.00000 -0.00497 2.52427 B4 2.34647 0.00563 0.00772 0.00000 0.00772 2.35419 B5 6.30122 0.00107 0.01388 0.00000 0.01388 6.31509 B6 2.06015 0.00018 0.00030 0.00000 0.00030 2.06045 B7 2.51718 0.00379 0.00805 0.00000 0.00805 2.52524 B8 2.35332 0.00088 0.00092 0.00000 0.00092 2.35424 B9 1.90411 0.00389 0.01133 0.00000 0.01133 1.91544 A1 1.94696 0.00093 0.00364 0.00000 0.00364 1.95060 A2 2.01703 -0.00167 -0.00835 0.00000 -0.00835 2.00868 A3 2.19379 0.00327 0.00501 0.00000 0.00501 2.19879 A4 1.80447 0.00136 -0.00257 0.00000 -0.00257 1.80189 A5 2.79148 0.00270 0.01565 0.00000 0.01565 2.80713 A6 0.84772 0.00263 0.00916 0.00000 0.00916 0.85688 A7 1.34706 0.00249 -0.00719 0.00000 -0.00719 1.33987 A8 1.99257 -0.00004 -0.00886 0.00000 -0.00886 1.98371 D1 -3.18993 0.00571 0.04847 0.00000 0.04847 -3.14146 D2 0.01100 -0.00557 -0.01080 0.00000 -0.01080 0.00020 D3 0.00263 -0.00133 -0.00213 0.00000 -0.00213 0.00050 D4 -3.13049 0.00010 -0.01485 0.00000 -0.01485 -3.14534 D5 3.13397 0.00049 0.00761 0.00000 0.00761 3.14158 D6 0.00101 -0.00085 -0.00206 0.00000 -0.00206 -0.00105 D7 -0.00743 0.00094 0.00795 0.00000 0.00795 0.00053 B3 1.77634 0.06301 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.005708 0.000450 NO RMS Force 0.002724 0.000300 NO Maximum Displacement 0.048475 0.001800 NO RMS Displacement 0.012685 0.001200 NO Predicted change in Energy=-2.466765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089268( 1) 3 3 O 1 1.335784( 2) 2 111.761( 10) 4 4 H 3 0.940000( 3) 1 115.089( 11) 2 -179.992( 18) 0 5 5 O 1 1.245783( 4) 3 125.982( 12) 4 0.011( 19) 0 6 6 C 5 3.341803( 5) 1 103.241( 13) 3 0.028( 20) 0 7 7 H 6 1.090343( 6) 5 160.837( 14) 1 -180.215( 21) 0 8 8 O 6 1.336297( 7) 5 49.095( 15) 1 179.999( 22) 0 9 9 O 6 1.245812( 8) 5 76.769( 16) 1 -0.060( 23) 0 10 10 H 8 1.013605( 9) 6 113.658( 17) 5 0.030( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089268 3 8 0 1.240592 0.000000 -0.495227 4 1 0 1.295161 0.000117 -1.433642 5 8 0 -1.053509 -0.000060 -0.664901 6 6 0 0.035381 -0.001827 -3.824326 7 1 0 0.032587 -0.003687 -4.914664 8 8 0 -1.204588 -0.001301 -3.326161 9 8 0 1.089028 -0.000495 -3.159592 10 1 0 -1.235896 -0.000320 -2.313040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 O 1.335784 2.012385 0.000000 4 H 1.932038 2.835933 0.940000 0.000000 5 O 1.245783 2.046214 2.300367 2.471277 0.000000 6 C 3.824490 4.913722 3.540543 2.702300 3.341803 7 H 4.914773 6.004022 4.581562 3.702921 4.386354 8 O 3.537567 4.576794 3.740734 3.135342 2.665545 9 O 3.342006 4.386205 2.668672 1.738216 3.288456 10 H 2.622516 3.619826 3.072041 2.679475 1.658199 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336297 2.013442 0.000000 9 O 1.245812 2.048501 2.299656 0.000000 10 H 1.974875 2.894393 1.013605 2.474252 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900209 0.195047 -0.000185 2 1 0 -2.984797 0.295909 -0.000645 3 8 0 -1.521984 -1.086071 -0.000151 4 1 0 -0.592654 -1.227299 0.000355 5 8 0 -1.140613 1.182462 0.000183 6 6 0 1.904411 -0.194300 -0.000402 7 1 0 2.990324 -0.292480 -0.001802 8 8 0 1.523202 1.086469 0.000088 9 8 0 1.144968 -1.181869 0.000501 10 1 0 0.517332 1.211454 0.000646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8402529 2.2825879 1.6411613 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1788082747 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.405078488 A.U. after 12 cycles Convg = 0.9588D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076166 -0.000006393 0.000011101 2 1 0.000089930 0.000000527 0.000000376 3 8 -0.003660593 0.000003194 0.063216013 4 1 0.003689340 0.000001987 -0.063197464 5 8 -0.000033114 0.000007752 -0.000012202 6 6 0.000019137 -0.000003689 -0.000002727 7 1 -0.000008708 0.000013912 0.000002499 8 8 0.000005729 -0.000008809 -0.000003933 9 8 -0.000002179 -0.000008344 -0.000027888 10 1 -0.000023378 -0.000000137 0.000014225 ------------------------------------------------------------------- Cartesian Forces: Max 0.063216013 RMS 0.016347490 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000020( 2) 2 0.000025( 10) 4 H 3 0.063305( 3) 1 0.000026( 11) 2 0.000001( 18) 0 5 O 1 0.000052( 4) 3 0.000121( 12) 4 -0.000010( 19) 0 6 C 5 0.000014( 5) 1 0.000127( 13) 3 0.000001( 20) 0 7 H 6 -0.000003( 6) 5 -0.000018( 14) 1 0.000009( 21) 0 8 O 6 0.000020( 7) 5 0.000036( 15) 1 -0.000017( 22) 0 9 O 6 -0.000017( 8) 5 0.000053( 16) 1 0.000019( 23) 0 10 H 8 0.000015( 9) 6 0.000044( 17) 5 0.000000( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063305058 RMS 0.012922161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 11 ITU= 0 0 -1 -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00307 0.01089 0.02114 0.03305 0.08180 Eigenvalues --- 0.09375 0.12824 0.20904 0.21067 0.24298 Eigenvalues --- 0.25120 0.30363 0.34860 0.34900 0.40415 Eigenvalues --- 0.51484 0.55405 0.61622 0.65601 0.75675 Eigenvalues --- 0.81054 0.88489 1.064701000.00000 RFO step: Lambda=-1.24980452D-07 EMin= 3.06615079D-03 Quartic linear search produced a step of -0.00568. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 B2 2.52427 0.00002 0.00000 0.00003 0.00003 2.52430 B4 2.35419 0.00005 0.00000 0.00004 0.00004 2.35423 B5 6.31509 0.00001 0.00000 -0.00020 -0.00020 6.31489 B6 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 B7 2.52524 0.00002 0.00000 0.00000 0.00000 2.52524 B8 2.35424 -0.00002 0.00000 0.00001 0.00001 2.35426 B9 1.91544 0.00001 0.00000 0.00004 0.00004 1.91548 A1 1.95060 0.00002 0.00000 0.00005 0.00005 1.95066 A2 2.00868 0.00003 0.00000 0.00000 0.00000 2.00869 A3 2.19879 0.00012 0.00000 0.00010 0.00010 2.19890 A4 1.80189 0.00013 0.00000 0.00023 0.00023 1.80212 A5 2.80713 -0.00002 0.00000 0.00004 0.00004 2.80717 A6 0.85688 0.00004 0.00000 0.00004 0.00004 0.85692 A7 1.33987 0.00005 0.00000 0.00004 0.00004 1.33991 A8 1.98371 0.00004 0.00000 0.00019 0.00019 1.98390 D1 -3.14146 0.00000 0.00000 -0.00044 -0.00043 -3.14189 D2 0.00020 -0.00001 0.00000 -0.00054 -0.00054 -0.00034 D3 0.00050 0.00000 0.00000 0.00029 0.00029 0.00078 D4 -3.14534 0.00001 0.00000 0.00445 0.00445 -3.14089 D5 3.14158 -0.00002 0.00000 -0.00068 -0.00067 3.14091 D6 -0.00105 0.00002 0.00000 0.00049 0.00049 -0.00056 D7 0.00053 0.00000 0.00000 -0.00064 -0.00064 -0.00011 B3 1.77634 0.06331 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004450 0.001800 NO RMS Displacement 0.000949 0.001200 YES Predicted change in Energy=-6.077308D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089273( 1) 3 3 O 1 1.335801( 2) 2 111.764( 10) 4 4 H 3 0.940000( 3) 1 115.089( 11) 2 -180.017( 18) 0 5 5 O 1 1.245806( 4) 3 125.988( 12) 4 -0.019( 19) 0 6 6 C 5 3.341697( 5) 1 103.254( 13) 3 0.045( 20) 0 7 7 H 6 1.090340( 6) 5 160.839( 14) 1 -179.960( 21) 0 8 8 O 6 1.336299( 7) 5 49.098( 15) 1 179.961( 22) 0 9 9 O 6 1.245818( 8) 5 76.771( 16) 1 -0.032( 23) 0 10 10 H 8 1.013627( 9) 6 113.669( 17) 5 -0.007( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089273 3 8 0 1.240581 0.000000 -0.495301 4 1 0 1.295099 -0.000252 -1.433719 5 8 0 -1.053635 0.000044 -0.664745 6 6 0 0.033989 -0.002397 -3.824493 7 1 0 0.030814 -0.002825 -4.914828 8 8 0 -1.205809 -0.002242 -3.325898 9 8 0 1.087925 -0.001764 -3.160202 10 1 0 -1.236959 -0.001496 -2.312750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089273 0.000000 3 O 1.335801 2.012440 0.000000 4 H 1.932054 2.835977 0.940000 0.000000 5 O 1.245806 2.046149 2.300464 2.471411 0.000000 6 C 3.824645 4.913884 3.541100 2.702999 3.341697 7 H 4.914926 6.004181 4.582114 3.703586 4.386256 8 O 3.537736 4.576867 3.741270 3.136062 2.665501 9 O 3.342224 4.386527 2.669271 1.738870 3.288402 10 H 2.622763 3.619921 3.072674 2.680302 1.658171 6 7 8 9 10 6 C 0.000000 7 H 1.090340 0.000000 8 O 1.336299 2.013439 0.000000 9 O 1.245818 2.048462 2.299711 0.000000 10 H 1.975013 2.894488 1.013627 2.474522 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900245 0.195271 -0.000217 2 1 0 -2.984792 0.296624 -0.000943 3 8 0 -1.522524 -1.086014 0.000028 4 1 0 -0.593251 -1.227613 0.000398 5 8 0 -1.140346 1.182482 0.000342 6 6 0 1.904495 -0.194427 -0.000067 7 1 0 2.990396 -0.292718 0.000233 8 8 0 1.523422 1.086385 -0.000159 9 8 0 1.145021 -1.181981 0.000052 10 1 0 0.517568 1.211670 -0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8400135 2.2822170 1.6409506 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1687439458 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078422 A.U. after 8 cycles Convg = 0.4444D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126325 0.000007834 0.000003839 2 1 0.000108170 0.000003957 -0.000002563 3 8 -0.003669182 0.000014114 0.063179564 4 1 0.003669729 -0.000023509 -0.063188960 5 8 0.000009952 -0.000013295 0.000001762 6 6 0.000039186 0.000041977 0.000014576 7 1 -0.000016288 -0.000018046 -0.000001750 8 8 -0.000010989 -0.000010626 0.000009155 9 8 -0.000015378 -0.000008039 -0.000002014 10 1 0.000011125 0.000005632 -0.000013609 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188960 RMS 0.016341630 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000003( 1) 3 O 1 0.000004( 2) 2 -0.000012( 10) 4 H 3 0.063295( 3) 1 -0.000002( 11) 2 0.000008( 18) 0 5 O 1 -0.000019( 4) 3 -0.000036( 12) 4 -0.000018( 19) 0 6 C 5 -0.000004( 5) 1 -0.000030( 13) 3 -0.000036( 20) 0 7 H 6 0.000002( 6) 5 -0.000034( 14) 1 -0.000012( 21) 0 8 O 6 -0.000002( 7) 5 -0.000010( 15) 1 -0.000013( 22) 0 9 O 6 -0.000014( 8) 5 -0.000015( 16) 1 0.000018( 23) 0 10 H 8 -0.000014( 9) 6 -0.000021( 17) 5 0.000010( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295435 RMS 0.012920139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 11 DE= 6.62D-08 DEPred=-6.08D-08 R=-1.09D+00 Trust test=-1.09D+00 RLast= 4.65D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00407 0.01019 0.02100 0.03378 0.08192 Eigenvalues --- 0.09418 0.13230 0.20915 0.21161 0.24402 Eigenvalues --- 0.25199 0.29972 0.34858 0.34899 0.40390 Eigenvalues --- 0.49051 0.55289 0.61589 0.65601 0.75706 Eigenvalues --- 0.81094 0.88490 1.069141000.00000 RFO step: Lambda=-5.34321820D-08 EMin= 4.06582242D-03 Quartic linear search produced a step of -0.81065. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05843 0.00000 -0.00001 0.00000 0.00000 2.05842 B2 2.52430 0.00000 -0.00003 0.00004 0.00002 2.52431 B4 2.35423 -0.00002 -0.00004 0.00002 -0.00002 2.35422 B5 6.31489 0.00000 0.00016 -0.00011 0.00006 6.31495 B6 2.06044 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52524 0.00000 0.00000 0.00001 0.00000 2.52524 B8 2.35426 -0.00001 -0.00001 -0.00001 -0.00002 2.35424 B9 1.91548 -0.00001 -0.00003 0.00000 -0.00003 1.91544 A1 1.95066 -0.00001 -0.00004 0.00002 -0.00003 1.95063 A2 2.00869 0.00000 0.00000 0.00004 0.00004 2.00873 A3 2.19890 -0.00004 -0.00009 0.00006 -0.00002 2.19888 A4 1.80212 -0.00003 -0.00019 0.00014 -0.00005 1.80208 A5 2.80717 -0.00003 -0.00003 -0.00013 -0.00017 2.80700 A6 0.85692 -0.00001 -0.00004 -0.00004 -0.00008 0.85684 A7 1.33991 -0.00002 -0.00003 0.00011 0.00008 1.33999 A8 1.98390 -0.00002 -0.00015 0.00016 0.00001 1.98391 D1 -3.14189 0.00001 0.00035 0.00000 0.00035 -3.14153 D2 -0.00034 -0.00002 0.00043 -0.00008 0.00035 0.00001 D3 0.00078 -0.00004 -0.00023 0.00029 0.00005 0.00084 D4 -3.14089 -0.00001 -0.00361 -0.00219 -0.00579 -3.14669 D5 3.14091 -0.00001 0.00055 -0.00042 0.00012 3.14103 D6 -0.00056 0.00002 -0.00040 -0.00066 -0.00106 -0.00162 D7 -0.00011 0.00001 0.00052 0.00016 0.00068 0.00057 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005794 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-2.955983D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089270( 1) 3 3 O 1 1.335810( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -179.997( 18) 0 5 5 O 1 1.245797( 4) 3 125.986( 12) 4 0.001( 19) 0 6 6 C 5 3.341727( 5) 1 103.251( 13) 3 0.048( 20) 0 7 7 H 6 1.090342( 6) 5 160.829( 14) 1 -180.292( 21) 0 8 8 O 6 1.336301( 7) 5 49.094( 15) 1 179.968( 22) 0 9 9 O 6 1.245808( 8) 5 76.776( 16) 1 -0.093( 23) 0 10 10 H 8 1.013608( 9) 6 113.670( 17) 5 0.033( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089270 3 8 0 1.240602 0.000000 -0.495272 4 1 0 1.295182 0.000049 -1.433686 5 8 0 -1.053596 0.000046 -0.664790 6 6 0 0.034333 -0.002560 -3.824465 7 1 0 0.031082 -0.005108 -4.914799 8 8 0 -1.205474 -0.002222 -3.325889 9 8 0 1.088250 -0.000646 -3.160165 10 1 0 -1.236649 -0.000838 -2.312761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089270 0.000000 3 O 1.335810 2.012428 0.000000 4 H 1.932085 2.835984 0.940000 0.000000 5 O 1.245797 2.046166 2.300452 2.471428 0.000000 6 C 3.824620 4.913856 3.540991 2.702882 3.341727 7 H 4.914900 6.004152 4.582051 3.703529 4.386243 8 O 3.537614 4.576768 3.741081 3.135876 2.665430 9 O 3.342295 4.386570 2.669245 1.738836 3.288526 10 H 2.622626 3.619823 3.072465 2.680101 1.658106 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336301 2.013384 0.000000 9 O 1.245808 2.048503 2.299704 0.000000 10 H 1.975006 2.894436 1.013608 2.474520 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900245 0.195190 -0.000289 2 1 0 -2.984803 0.296398 -0.000977 3 8 0 -1.522383 -1.086062 -0.000309 4 1 0 -0.593100 -1.227597 0.000318 5 8 0 -1.140438 1.182461 0.000460 6 6 0 1.904487 -0.194336 -0.000442 7 1 0 2.990409 -0.292404 -0.002300 8 8 0 1.523262 1.086432 -0.000086 9 8 0 1.145138 -1.181972 0.000769 10 1 0 0.517412 1.211605 0.000667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399525 2.2822948 1.6409861 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1703727043 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078425 A.U. after 7 cycles Convg = 0.8025D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104039 0.000008874 0.000000431 2 1 0.000103703 -0.000001194 -0.000001457 3 8 -0.003675461 -0.000002674 0.063187641 4 1 0.003673217 0.000005074 -0.063188782 5 8 0.000000273 -0.000002389 0.000001976 6 6 0.000015648 -0.000034063 0.000003068 7 1 -0.000003617 0.000028321 -0.000001107 8 8 -0.000009154 -0.000004257 -0.000001723 9 8 -0.000005197 -0.000003288 0.000000003 10 1 0.000004629 0.000005596 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188782 RMS 0.016342711 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 -0.000002( 2) 2 -0.000003( 10) 4 H 3 0.063295( 3) 1 -0.000003( 11) 2 -0.000002( 18) 0 5 O 1 -0.000003( 4) 3 -0.000012( 12) 4 0.000005( 19) 0 6 C 5 0.000001( 5) 1 -0.000013( 13) 3 0.000010( 20) 0 7 H 6 0.000001( 6) 5 -0.000007( 14) 1 0.000019( 21) 0 8 O 6 0.000004( 7) 5 0.000000( 15) 1 -0.000001( 22) 0 9 O 6 -0.000004( 8) 5 -0.000007( 16) 1 0.000008( 23) 0 10 H 8 0.000000( 9) 6 -0.000009( 17) 5 0.000010( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295455 RMS 0.012920133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 11 DE= 6.30D-08 DEPred=-2.96D-08 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.65D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00478 0.01059 0.02092 0.03340 0.08151 Eigenvalues --- 0.09389 0.13496 0.20921 0.21291 0.24453 Eigenvalues --- 0.25258 0.29656 0.34857 0.34899 0.40354 Eigenvalues --- 0.47432 0.55288 0.61575 0.65583 0.75768 Eigenvalues --- 0.81127 0.88497 1.074441000.00000 RFO step: Lambda=-2.47506569D-07 EMin= 4.78311490D-03 Quartic linear search produced a step of -0.90914. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 B2 2.52431 0.00000 -0.00004 0.00001 -0.00003 2.52428 B4 2.35422 0.00000 -0.00002 0.00005 0.00002 2.35424 B5 6.31495 0.00000 0.00013 -0.00002 0.00011 6.31506 B6 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 B7 2.52524 0.00000 -0.00001 0.00001 0.00000 2.52525 B8 2.35424 0.00000 0.00001 0.00001 0.00002 2.35425 B9 1.91544 0.00000 -0.00001 0.00004 0.00004 1.91548 A1 1.95063 0.00000 -0.00003 0.00005 0.00003 1.95066 A2 2.00873 0.00000 -0.00004 0.00001 -0.00002 2.00870 A3 2.19888 -0.00001 -0.00008 0.00011 0.00003 2.19891 A4 1.80208 -0.00001 -0.00017 0.00018 0.00001 1.80209 A5 2.80700 -0.00001 0.00011 0.00008 0.00019 2.80720 A6 0.85684 0.00000 0.00003 0.00005 0.00008 0.85692 A7 1.33999 -0.00001 -0.00010 0.00001 -0.00010 1.33989 A8 1.98391 -0.00001 -0.00018 0.00012 -0.00006 1.98385 D1 -3.14153 0.00000 0.00007 -0.00046 -0.00039 -3.14192 D2 0.00001 0.00001 0.00017 -0.00043 -0.00026 -0.00025 D3 0.00084 0.00001 -0.00031 -0.00032 -0.00063 0.00021 D4 -3.14669 0.00002 0.00122 0.00632 0.00754 -3.13914 D5 3.14103 0.00000 0.00050 0.00021 0.00071 3.14174 D6 -0.00162 0.00001 0.00052 0.00151 0.00202 0.00041 D7 0.00057 0.00001 -0.00004 -0.00084 -0.00088 -0.00031 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007543 0.001800 NO RMS Displacement 0.001620 0.001200 NO Predicted change in Energy=-1.006241D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089273( 1) 3 3 O 1 1.335793( 2) 2 111.764( 10) 4 4 H 3 0.940000( 3) 1 115.090( 11) 2 -180.019( 18) 0 5 5 O 1 1.245808( 4) 3 125.988( 12) 4 -0.014( 19) 0 6 6 C 5 3.341787( 5) 1 103.252( 13) 3 0.012( 20) 0 7 7 H 6 1.090339( 6) 5 160.841( 14) 1 -179.860( 21) 0 8 8 O 6 1.336303( 7) 5 49.098( 15) 1 180.009( 22) 0 9 9 O 6 1.245817( 8) 5 76.770( 16) 1 0.023( 23) 0 10 10 H 8 1.013627( 9) 6 113.666( 17) 5 -0.018( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089273 3 8 0 1.240573 0.000000 -0.495298 4 1 0 1.295107 -0.000282 -1.433715 5 8 0 -1.053642 -0.000082 -0.664738 6 6 0 0.034097 -0.000962 -3.824542 7 1 0 0.030982 -0.000358 -4.914876 8 8 0 -1.205719 -0.000587 -3.325983 9 8 0 1.088001 -0.001372 -3.160202 10 1 0 -1.236851 -0.000662 -2.312834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089273 0.000000 3 O 1.335793 2.012433 0.000000 4 H 1.932056 2.835978 0.940000 0.000000 5 O 1.245808 2.046147 2.300463 2.471426 0.000000 6 C 3.824694 4.913934 3.541108 2.702998 3.341787 7 H 4.914974 6.004230 4.582115 3.703579 4.386352 8 O 3.537785 4.576925 3.741272 3.136050 2.665587 9 O 3.342248 4.386546 2.669268 1.738865 3.288461 10 H 2.622785 3.619963 3.072632 2.680235 1.658248 6 7 8 9 10 6 C 0.000000 7 H 1.090339 0.000000 8 O 1.336303 2.013457 0.000000 9 O 1.245817 2.048456 2.299703 0.000000 10 H 1.974986 2.894482 1.013627 2.474463 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900270 0.195237 -0.000041 2 1 0 -2.984822 0.296544 -0.000341 3 8 0 -1.522497 -1.086024 0.000282 4 1 0 -0.593220 -1.227599 0.000266 5 8 0 -1.140419 1.182488 -0.000099 6 6 0 1.904524 -0.194413 0.000056 7 1 0 2.990423 -0.292717 0.000959 8 8 0 1.523435 1.086398 0.000107 9 8 0 1.145046 -1.181962 -0.000379 10 1 0 0.517573 1.211622 -0.000252 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8400213 2.2821581 1.6409207 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1677246344 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078424 A.U. after 8 cycles Convg = 0.6636D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134291 -0.000009926 0.000007412 2 1 0.000108329 0.000007561 -0.000002669 3 8 -0.003663591 0.000019862 0.063176531 4 1 0.003670384 -0.000025248 -0.063188135 5 8 0.000013139 -0.000003294 -0.000003817 6 6 0.000040322 0.000060445 0.000015187 7 1 -0.000018871 -0.000027595 -0.000001850 8 8 -0.000006237 -0.000016911 0.000012699 9 8 -0.000013726 -0.000010365 -0.000002312 10 1 0.000004541 0.000005471 -0.000013047 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188135 RMS 0.016341100 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000003( 1) 3 O 1 0.000011( 2) 2 -0.000013( 10) 4 H 3 0.063295( 3) 1 -0.000003( 11) 2 0.000015( 18) 0 5 O 1 -0.000020( 4) 3 -0.000037( 12) 4 -0.000025( 19) 0 6 C 5 -0.000008( 5) 1 -0.000026( 13) 3 -0.000034( 20) 0 7 H 6 0.000002( 6) 5 -0.000039( 14) 1 -0.000019( 21) 0 8 O 6 0.000001( 7) 5 -0.000006( 15) 1 -0.000025( 22) 0 9 O 6 -0.000013( 8) 5 -0.000013( 16) 1 0.000024( 23) 0 10 H 8 -0.000013( 9) 6 -0.000008( 17) 5 0.000010( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063294650 RMS 0.012919980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 11 DE= 6.42D-08 DEPred=-1.01D-08 R=-6.38D+00 Trust test=-6.38D+00 RLast= 6.47D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00394 0.01112 0.02094 0.03256 0.08132 Eigenvalues --- 0.09317 0.13645 0.20924 0.21415 0.24483 Eigenvalues --- 0.25299 0.29416 0.34855 0.34899 0.40308 Eigenvalues --- 0.46260 0.55305 0.61558 0.65561 0.75831 Eigenvalues --- 0.81156 0.88507 1.079681000.00000 RFO step: Lambda=-4.31055849D-08 EMin= 3.93995472D-03 Quartic linear search produced a step of -0.78288. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05843 0.00000 -0.00001 0.00000 -0.00001 2.05842 B2 2.52428 0.00001 -0.00001 0.00004 0.00003 2.52431 B4 2.35424 -0.00002 -0.00004 0.00002 -0.00002 2.35422 B5 6.31506 -0.00001 0.00002 -0.00007 -0.00005 6.31501 B6 2.06044 0.00000 0.00001 0.00000 0.00001 2.06045 B7 2.52525 0.00000 -0.00001 0.00001 0.00001 2.52525 B8 2.35425 -0.00001 -0.00001 -0.00001 -0.00002 2.35423 B9 1.91548 -0.00001 -0.00003 0.00000 -0.00003 1.91544 A1 1.95066 -0.00001 -0.00004 0.00001 -0.00003 1.95062 A2 2.00870 0.00000 -0.00001 0.00004 0.00002 2.00872 A3 2.19891 -0.00004 -0.00009 0.00006 -0.00003 2.19888 A4 1.80209 -0.00003 -0.00015 0.00012 -0.00003 1.80206 A5 2.80720 -0.00004 -0.00005 -0.00013 -0.00018 2.80702 A6 0.85692 -0.00001 -0.00004 -0.00004 -0.00007 0.85685 A7 1.33989 -0.00001 -0.00001 0.00010 0.00008 1.33997 A8 1.98385 -0.00001 -0.00011 0.00014 0.00003 1.98388 D1 -3.14192 0.00001 0.00037 -0.00003 0.00034 -3.14159 D2 -0.00025 -0.00002 0.00035 -0.00012 0.00023 -0.00002 D3 0.00021 -0.00003 0.00023 0.00034 0.00057 0.00077 D4 -3.13914 -0.00002 -0.00485 -0.00151 -0.00636 -3.14551 D5 3.14174 -0.00002 -0.00013 -0.00051 -0.00064 3.14111 D6 0.00041 0.00002 -0.00114 -0.00058 -0.00172 -0.00131 D7 -0.00031 0.00001 0.00065 0.00016 0.00081 0.00050 B3 1.77634 0.06329 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006362 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-1.184361D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089269( 1) 3 3 O 1 1.335808( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -180.000( 18) 0 5 5 O 1 1.245797( 4) 3 125.986( 12) 4 -0.001( 19) 0 6 6 C 5 3.341760( 5) 1 103.250( 13) 3 0.044( 20) 0 7 7 H 6 1.090342( 6) 5 160.830( 14) 1 -180.224( 21) 0 8 8 O 6 1.336305( 7) 5 49.094( 15) 1 179.972( 22) 0 9 9 O 6 1.245807( 8) 5 76.775( 16) 1 -0.075( 23) 0 10 10 H 8 1.013609( 9) 6 113.668( 17) 5 0.029( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089269 3 8 0 1.240603 0.000000 -0.495265 4 1 0 1.295185 0.000004 -1.433679 5 8 0 -1.053592 0.000028 -0.664796 6 6 0 0.034420 -0.002420 -3.824477 7 1 0 0.031204 -0.004506 -4.914813 8 8 0 -1.205406 -0.002074 -3.325937 9 8 0 1.088311 -0.000855 -3.160139 10 1 0 -1.236586 -0.000809 -2.312808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089269 0.000000 3 O 1.335808 2.012423 0.000000 4 H 1.932082 2.835979 0.940000 0.000000 5 O 1.245797 2.046168 2.300450 2.471424 0.000000 6 C 3.824633 4.913868 3.540979 2.702860 3.341760 7 H 4.914914 6.004165 4.582037 3.703507 4.386279 8 O 3.537635 4.576795 3.741078 3.135857 2.665468 9 O 3.342290 4.386559 2.669222 1.738811 3.288539 10 H 2.622638 3.619845 3.072447 2.680063 1.658141 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336305 2.013390 0.000000 9 O 1.245807 2.048504 2.299702 0.000000 10 H 1.974994 2.894432 1.013609 2.474494 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900253 0.195178 -0.000262 2 1 0 -2.984813 0.296357 -0.000925 3 8 0 -1.522364 -1.086064 -0.000213 4 1 0 -0.593078 -1.227578 0.000352 5 8 0 -1.140466 1.182465 0.000384 6 6 0 1.904494 -0.194337 -0.000362 7 1 0 2.990415 -0.292412 -0.001784 8 8 0 1.523272 1.086437 -0.000067 9 8 0 1.145134 -1.181963 0.000585 10 1 0 0.517419 1.211589 0.000587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399598 2.2822825 1.6409803 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1701973917 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078451 A.U. after 7 cycles Convg = 0.8656D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104324 0.000005988 0.000000984 2 1 0.000102742 -0.000000205 -0.000000724 3 8 -0.003674602 0.000001807 0.063187524 4 1 0.003674417 -0.000001169 -0.063188678 5 8 0.000000348 -0.000001201 -0.000000027 6 6 0.000012953 -0.000021455 0.000002490 7 1 -0.000003883 0.000018852 -0.000000614 8 8 -0.000005230 -0.000001132 0.000000007 9 8 -0.000004087 -0.000002191 -0.000000980 10 1 0.000001667 0.000000705 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188678 RMS 0.016342683 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000000( 2) 2 -0.000002( 10) 4 H 3 0.063295( 3) 1 -0.000002( 11) 2 0.000000( 18) 0 5 O 1 -0.000002( 4) 3 -0.000006( 12) 4 -0.000002( 19) 0 6 C 5 0.000000( 5) 1 -0.000006( 13) 3 0.000000( 20) 0 7 H 6 0.000001( 6) 5 -0.000008( 14) 1 0.000013( 21) 0 8 O 6 0.000003( 7) 5 0.000000( 15) 1 -0.000001( 22) 0 9 O 6 -0.000004( 8) 5 -0.000003( 16) 1 0.000005( 23) 0 10 H 8 0.000000( 9) 6 -0.000003( 17) 5 0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295422 RMS 0.012920124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 11 DE= 3.71D-08 DEPred=-1.18D-09 R=-3.13D+01 Trust test=-3.13D+01 RLast= 7.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00384 0.01112 0.02096 0.03169 0.08117 Eigenvalues --- 0.09239 0.13721 0.20926 0.21526 0.24485 Eigenvalues --- 0.25346 0.29229 0.34854 0.34899 0.40248 Eigenvalues --- 0.45374 0.55325 0.61538 0.65535 0.75881 Eigenvalues --- 0.81179 0.88515 1.084321000.00000 RFO step: Lambda=-5.24498228D-07 EMin= 3.84478783D-03 Quartic linear search produced a step of -0.85949. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52431 0.00000 -0.00004 -0.00004 -0.00008 2.52423 B4 2.35422 0.00000 -0.00002 0.00006 0.00004 2.35425 B5 6.31501 0.00000 0.00007 0.00026 0.00033 6.31535 B6 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 B7 2.52525 0.00000 -0.00001 0.00006 0.00005 2.52530 B8 2.35423 0.00000 0.00001 -0.00001 0.00000 2.35423 B9 1.91544 0.00000 -0.00001 0.00007 0.00006 1.91551 A1 1.95062 0.00000 -0.00002 0.00006 0.00004 1.95066 A2 2.00872 0.00000 -0.00003 0.00001 -0.00002 2.00870 A3 2.19888 -0.00001 -0.00007 0.00011 0.00004 2.19891 A4 1.80206 -0.00001 -0.00014 0.00010 -0.00005 1.80201 A5 2.80702 -0.00001 0.00010 0.00019 0.00029 2.80730 A6 0.85685 0.00000 0.00002 0.00012 0.00014 0.85699 A7 1.33997 0.00000 -0.00009 -0.00011 -0.00020 1.33978 A8 1.98388 0.00000 -0.00015 -0.00008 -0.00023 1.98366 D1 -3.14159 0.00000 0.00011 -0.00001 0.00011 -3.14148 D2 -0.00002 0.00000 0.00019 0.00046 0.00065 0.00063 D3 0.00077 0.00000 -0.00024 -0.00229 -0.00252 -0.00175 D4 -3.14551 0.00001 0.00014 0.00811 0.00825 -3.13725 D5 3.14111 0.00000 0.00041 0.00393 0.00434 3.14544 D6 -0.00131 0.00001 0.00023 0.00460 0.00483 0.00352 D7 0.00050 0.00000 0.00002 -0.00054 -0.00053 -0.00002 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008254 0.001800 NO RMS Displacement 0.002214 0.001200 NO Predicted change in Energy=-1.599931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089270( 1) 3 3 O 1 1.335764( 2) 2 111.765( 10) 4 4 H 3 0.940000( 3) 1 115.090( 11) 2 -179.993( 18) 0 5 5 O 1 1.245817( 4) 3 125.988( 12) 4 0.036( 19) 0 6 6 C 5 3.341937( 5) 1 103.248( 13) 3 -0.100( 20) 0 7 7 H 6 1.090339( 6) 5 160.846( 14) 1 -179.751( 21) 0 8 8 O 6 1.336330( 7) 5 49.102( 15) 1 180.221( 22) 0 9 9 O 6 1.245807( 8) 5 76.763( 16) 1 0.202( 23) 0 10 10 H 8 1.013642( 9) 6 113.655( 17) 5 -0.001( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089270 3 8 0 1.240544 0.000000 -0.495294 4 1 0 1.295074 0.000097 -1.433711 5 8 0 -1.053657 -0.000520 -0.664731 6 6 0 0.034327 0.003867 -3.824606 7 1 0 0.031392 0.006508 -4.914938 8 8 0 -1.205576 0.005861 -3.326195 9 8 0 1.088103 0.000122 -3.160094 10 1 0 -1.236647 0.003636 -2.313032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089270 0.000000 3 O 1.335764 2.012410 0.000000 4 H 1.932031 2.835957 0.940000 0.000000 5 O 1.245817 2.046146 2.300450 2.471411 0.000000 6 C 3.824762 4.913997 3.541086 2.702938 3.341937 7 H 4.915043 6.004294 4.582068 3.703495 4.386530 8 O 3.537941 4.577093 3.741329 3.136046 2.665805 9 O 3.342179 4.386463 2.669156 1.738745 3.288461 10 H 2.622866 3.620079 3.072566 2.680080 1.658433 6 7 8 9 10 6 C 0.000000 7 H 1.090339 0.000000 8 O 1.336330 2.013503 0.000000 9 O 1.245807 2.048453 2.299693 0.000000 10 H 1.974900 2.894451 1.013642 2.474265 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900303 0.195204 0.000469 2 1 0 -2.984857 0.296449 0.001664 3 8 0 -1.522458 -1.086006 0.001241 4 1 0 -0.593172 -1.227524 0.000366 5 8 0 -1.140517 1.182513 -0.001896 6 6 0 1.904557 -0.194460 0.000177 7 1 0 2.990445 -0.292880 0.001619 8 8 0 1.523552 1.086403 0.001405 9 8 0 1.144973 -1.181912 -0.001722 10 1 0 0.517661 1.211509 0.000258 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8401247 2.2820726 1.6408864 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1667410430 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078304 A.U. after 8 cycles Convg = 0.7501D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160991 -0.000075353 0.000013839 2 1 0.000107271 0.000009186 0.000000047 3 8 -0.003643940 0.000036432 0.063169828 4 1 0.003673164 -0.000024806 -0.063187017 5 8 0.000021662 0.000056907 -0.000013250 6 6 0.000020887 0.000062570 0.000011006 7 1 -0.000022204 -0.000032237 -0.000000331 8 8 0.000023051 -0.000011270 0.000029985 9 8 -0.000003273 0.000002614 -0.000005243 10 1 -0.000015625 -0.000024043 -0.000018864 ------------------------------------------------------------------- Cartesian Forces: Max 0.063187017 RMS 0.016339987 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000034( 2) 2 -0.000011( 10) 4 H 3 0.063294( 3) 1 0.000003( 11) 2 0.000018( 18) 0 5 O 1 -0.000023( 4) 3 -0.000021( 12) 4 -0.000069( 19) 0 6 C 5 -0.000015( 5) 1 0.000003( 13) 3 -0.000042( 20) 0 7 H 6 0.000000( 6) 5 -0.000046( 14) 1 -0.000022( 21) 0 8 O 6 -0.000003( 7) 5 -0.000002( 15) 1 -0.000054( 22) 0 9 O 6 -0.000006( 8) 5 0.000006( 16) 1 -0.000006( 23) 0 10 H 8 -0.000018( 9) 6 0.000031( 17) 5 -0.000042( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063293688 RMS 0.012919799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 16 11 DE= 1.84D-07 DEPred=-1.60D-07 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.03D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00333 0.01093 0.02097 0.03090 0.08107 Eigenvalues --- 0.09174 0.13759 0.20928 0.21625 0.24478 Eigenvalues --- 0.25388 0.29082 0.34853 0.34899 0.40174 Eigenvalues --- 0.44679 0.55344 0.61516 0.65508 0.75926 Eigenvalues --- 0.81197 0.88524 1.088581000.00000 RFO step: Lambda=-6.28238861D-08 EMin= 3.33107928D-03 Quartic linear search produced a step of -0.86062. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52423 0.00003 0.00003 0.00005 0.00008 2.52431 B4 2.35425 -0.00002 -0.00006 0.00002 -0.00004 2.35422 B5 6.31535 -0.00001 -0.00022 -0.00007 -0.00029 6.31506 B6 2.06044 0.00000 0.00001 0.00000 0.00000 2.06045 B7 2.52530 0.00000 -0.00005 0.00001 -0.00004 2.52525 B8 2.35423 -0.00001 0.00001 -0.00001 0.00000 2.35423 B9 1.91551 -0.00002 -0.00006 0.00000 -0.00006 1.91544 A1 1.95066 -0.00001 -0.00005 0.00001 -0.00004 1.95062 A2 2.00870 0.00000 -0.00002 0.00003 0.00002 2.00872 A3 2.19891 -0.00002 -0.00010 0.00007 -0.00003 2.19888 A4 1.80201 0.00000 -0.00010 0.00014 0.00004 1.80205 A5 2.80730 -0.00005 -0.00015 -0.00012 -0.00027 2.80703 A6 0.85699 0.00000 -0.00010 -0.00004 -0.00014 0.85686 A7 1.33978 0.00001 0.00008 0.00010 0.00019 1.33996 A8 1.98366 0.00003 0.00005 0.00018 0.00022 1.98388 D1 -3.14148 0.00002 0.00002 -0.00028 -0.00026 -3.14174 D2 0.00063 -0.00007 -0.00037 -0.00044 -0.00081 -0.00018 D3 -0.00175 -0.00004 0.00193 0.00044 0.00237 0.00062 D4 -3.13725 -0.00002 -0.00696 0.00075 -0.00621 -3.14346 D5 3.14544 -0.00005 -0.00332 -0.00089 -0.00421 3.14123 D6 0.00352 -0.00001 -0.00393 -0.00038 -0.00431 -0.00079 D7 -0.00002 -0.00004 0.00047 -0.00026 0.00021 0.00019 B3 1.77634 0.06329 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006213 0.001800 NO RMS Displacement 0.001844 0.001200 NO Predicted change in Energy=-1.558786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089270( 1) 3 3 O 1 1.335808( 2) 2 111.762( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -180.008( 18) 0 5 5 O 1 1.245798( 4) 3 125.986( 12) 4 -0.010( 19) 0 6 6 C 5 3.341785( 5) 1 103.250( 13) 3 0.036( 20) 0 7 7 H 6 1.090342( 6) 5 160.831( 14) 1 -180.107( 21) 0 8 8 O 6 1.336307( 7) 5 49.094( 15) 1 179.979( 22) 0 9 9 O 6 1.245807( 8) 5 76.774( 16) 1 -0.045( 23) 0 10 10 H 8 1.013609( 9) 6 113.668( 17) 5 0.011( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089270 3 8 0 1.240604 0.000000 -0.495263 4 1 0 1.295184 -0.000122 -1.433677 5 8 0 -1.053593 0.000038 -0.664796 6 6 0 0.034458 -0.001897 -3.824491 7 1 0 0.031267 -0.003104 -4.914828 8 8 0 -1.205377 -0.001590 -3.325969 9 8 0 1.088337 -0.000980 -3.160132 10 1 0 -1.236571 -0.000795 -2.312840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089270 0.000000 3 O 1.335808 2.012422 0.000000 4 H 1.932080 2.835977 0.940000 0.000000 5 O 1.245798 2.046168 2.300452 2.471423 0.000000 6 C 3.824647 4.913882 3.540981 2.702855 3.341785 7 H 4.914928 6.004180 4.582036 3.703499 4.386308 8 O 3.537655 4.576818 3.741085 3.135853 2.665498 9 O 3.342292 4.386558 2.669215 1.738802 3.288551 10 H 2.622658 3.619870 3.072455 2.680058 1.658170 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336307 2.013396 0.000000 9 O 1.245807 2.048502 2.299702 0.000000 10 H 1.974995 2.894436 1.013609 2.474490 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900260 0.195172 -0.000200 2 1 0 -2.984821 0.296338 -0.000738 3 8 0 -1.522358 -1.086067 -0.000065 4 1 0 -0.593070 -1.227567 0.000273 5 8 0 -1.140485 1.182468 0.000260 6 6 0 1.904501 -0.194337 -0.000210 7 1 0 2.990422 -0.292425 -0.000877 8 8 0 1.523283 1.086440 -0.000039 9 8 0 1.145134 -1.181959 0.000286 10 1 0 0.517430 1.211593 0.000258 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399557 2.2822655 1.6409710 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1698094355 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078473 A.U. after 8 cycles Convg = 0.6473D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104961 0.000006991 0.000001623 2 1 0.000102631 0.000001362 -0.000000728 3 8 -0.003674925 0.000004903 0.063187249 4 1 0.003674984 -0.000007743 -0.063188657 5 8 0.000000978 -0.000005883 -0.000001564 6 6 0.000013699 0.000000303 0.000004300 7 1 -0.000004924 0.000005985 -0.000000541 8 8 -0.000004441 -0.000006752 0.000000856 9 8 -0.000004757 -0.000004321 -0.000001831 10 1 0.000001716 0.000005156 -0.000000709 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188657 RMS 0.016342651 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000001( 2) 2 -0.000001( 10) 4 H 3 0.063295( 3) 1 0.000000( 11) 2 0.000003( 18) 0 5 O 1 -0.000002( 4) 3 -0.000005( 12) 4 -0.000002( 19) 0 6 C 5 -0.000002( 5) 1 -0.000003( 13) 3 -0.000007( 20) 0 7 H 6 0.000001( 6) 5 -0.000010( 14) 1 0.000004( 21) 0 8 O 6 0.000003( 7) 5 -0.000001( 15) 1 -0.000006( 22) 0 9 O 6 -0.000005( 8) 5 -0.000002( 16) 1 0.000010( 23) 0 10 H 8 -0.000001( 9) 6 -0.000003( 17) 5 0.000009( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295433 RMS 0.012920127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 16 17 11 DE= 1.50D-08 DEPred=-1.56D-07 R=-9.61D-02 Trust test=-9.61D-02 RLast= 2.04D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00315 0.01077 0.02094 0.03025 0.08099 Eigenvalues --- 0.09105 0.13776 0.20929 0.21708 0.24463 Eigenvalues --- 0.25426 0.28958 0.34852 0.34899 0.40083 Eigenvalues --- 0.44096 0.55361 0.61487 0.65472 0.75973 Eigenvalues --- 0.81214 0.88533 1.092781000.00000 RFO step: Lambda=-1.18486822D-07 EMin= 3.15084015D-03 Quartic linear search produced a step of -0.76676. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52431 0.00000 -0.00003 0.00003 -0.00001 2.52430 B4 2.35422 0.00000 -0.00002 0.00002 0.00000 2.35422 B5 6.31506 0.00000 0.00003 -0.00013 -0.00010 6.31496 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52525 0.00000 -0.00001 0.00000 -0.00001 2.52524 B8 2.35423 -0.00001 0.00001 0.00000 0.00000 2.35424 B9 1.91544 0.00000 -0.00001 0.00001 0.00000 1.91544 A1 1.95062 0.00000 -0.00002 0.00003 0.00001 1.95063 A2 2.00872 0.00000 -0.00003 0.00003 0.00001 2.00873 A3 2.19888 0.00000 -0.00007 0.00007 0.00000 2.19888 A4 1.80205 0.00000 -0.00012 0.00015 0.00003 1.80208 A5 2.80703 -0.00001 0.00008 -0.00006 0.00002 2.80705 A6 0.85686 0.00000 0.00002 -0.00001 0.00001 0.85687 A7 1.33996 0.00000 -0.00007 0.00007 0.00000 1.33996 A8 1.98388 0.00000 -0.00013 0.00012 -0.00001 1.98387 D1 -3.14174 0.00000 0.00021 0.00030 0.00051 -3.14122 D2 -0.00018 0.00000 0.00029 0.00031 0.00060 0.00042 D3 0.00062 -0.00001 -0.00010 0.00053 0.00043 0.00105 D4 -3.14346 0.00000 -0.00144 -0.00490 -0.00634 -3.14980 D5 3.14123 -0.00001 0.00027 -0.00055 -0.00028 3.14095 D6 -0.00079 0.00001 -0.00020 -0.00143 -0.00163 -0.00242 D7 0.00019 0.00001 0.00026 0.00070 0.00096 0.00114 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006339 0.001800 NO RMS Displacement 0.001364 0.001200 NO Predicted change in Energy=-1.151900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089270( 1) 3 3 O 1 1.335804( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -179.979( 18) 0 5 5 O 1 1.245798( 4) 3 125.987( 12) 4 0.024( 19) 0 6 6 C 5 3.341732( 5) 1 103.252( 13) 3 0.060( 20) 0 7 7 H 6 1.090342( 6) 5 160.832( 14) 1 -180.470( 21) 0 8 8 O 6 1.336301( 7) 5 49.095( 15) 1 179.963( 22) 0 9 9 O 6 1.245809( 8) 5 76.774( 16) 1 -0.139( 23) 0 10 10 H 8 1.013610( 9) 6 113.667( 17) 5 0.066( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089270 3 8 0 1.240596 0.000000 -0.495272 4 1 0 1.295174 0.000314 -1.433686 5 8 0 -1.053601 -0.000049 -0.664785 6 6 0 0.034296 -0.003601 -3.824475 7 1 0 0.031087 -0.007560 -4.914805 8 8 0 -1.205516 -0.003111 -3.325913 9 8 0 1.088201 -0.000615 -3.160160 10 1 0 -1.236662 -0.000888 -2.312785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089270 0.000000 3 O 1.335804 2.012425 0.000000 4 H 1.932080 2.835981 0.940000 0.000000 5 O 1.245798 2.046164 2.300450 2.471427 0.000000 6 C 3.824631 4.913867 3.541012 2.702906 3.341732 7 H 4.914909 6.004161 4.582056 3.703534 4.386260 8 O 3.537651 4.576803 3.741123 3.135919 2.665462 9 O 3.342274 4.386552 2.669242 1.738836 3.288497 10 H 2.622652 3.619850 3.072484 2.680113 1.658136 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336301 2.013401 0.000000 9 O 1.245809 2.048492 2.299700 0.000000 10 H 1.974981 2.894433 1.013610 2.474477 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900248 0.195205 -0.000382 2 1 0 -2.984804 0.296433 -0.001317 3 8 0 -1.522409 -1.086048 -0.000522 4 1 0 -0.593129 -1.227599 0.000573 5 8 0 -1.140427 1.182466 0.000618 6 6 0 1.904492 -0.194357 -0.000718 7 1 0 2.990405 -0.292487 -0.003740 8 8 0 1.523305 1.086422 -0.000091 9 8 0 1.145108 -1.181967 0.001219 10 1 0 0.517453 1.211584 0.001277 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399938 2.2822714 1.6409777 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1701526227 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078341 A.U. after 7 cycles Convg = 0.6230D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109586 -0.000003392 0.000002204 2 1 0.000103909 -0.000002028 -0.000001290 3 8 -0.003671043 -0.000001965 0.063185059 4 1 0.003672535 0.000011955 -0.063188289 5 8 0.000001463 0.000011470 0.000000366 6 6 0.000021700 -0.000056174 0.000002480 7 1 -0.000007046 0.000043198 -0.000001148 8 8 -0.000007122 0.000004315 0.000001108 9 8 -0.000005838 -0.000001403 -0.000000353 10 1 0.000001028 -0.000005975 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188289 RMS 0.016342281 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000003( 2) 2 -0.000004( 10) 4 H 3 0.063295( 3) 1 -0.000004( 11) 2 -0.000004( 18) 0 5 O 1 -0.000005( 4) 3 -0.000015( 12) 4 -0.000011( 19) 0 6 C 5 -0.000001( 5) 1 -0.000014( 13) 3 0.000010( 20) 0 7 H 6 0.000001( 6) 5 -0.000014( 14) 1 0.000029( 21) 0 8 O 6 0.000006( 7) 5 0.000002( 15) 1 0.000000( 22) 0 9 O 6 -0.000005( 8) 5 -0.000007( 16) 1 0.000003( 23) 0 10 H 8 0.000000( 9) 6 -0.000002( 17) 5 -0.000010( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063294924 RMS 0.012920026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 16 17 18 11 DE= 1.47D-07 DEPred=-1.15D-07 R=-1.28D+00 Trust test=-1.28D+00 RLast= 4.80D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00335 0.01054 0.02092 0.02971 0.08088 Eigenvalues --- 0.09042 0.13781 0.20930 0.21780 0.24443 Eigenvalues --- 0.25468 0.28850 0.34851 0.34899 0.39980 Eigenvalues --- 0.43616 0.55375 0.61457 0.65432 0.76017 Eigenvalues --- 0.81227 0.88543 1.096651000.00000 RFO step: Lambda=-2.45330390D-07 EMin= 3.34962125D-03 Skip linear search -- no minimum in search direction. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52430 0.00000 0.00000 0.00000 0.00000 2.52431 B4 2.35422 0.00000 0.00000 0.00000 0.00000 2.35422 B5 6.31496 0.00000 0.00000 0.00011 0.00011 6.31507 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52524 0.00001 0.00000 0.00002 0.00002 2.52526 B8 2.35424 -0.00001 0.00000 -0.00001 -0.00001 2.35423 B9 1.91544 0.00000 0.00000 0.00000 0.00000 1.91545 A1 1.95063 0.00000 0.00000 -0.00001 -0.00001 1.95062 A2 2.00873 0.00000 0.00000 0.00000 0.00000 2.00872 A3 2.19888 -0.00001 0.00000 -0.00001 -0.00001 2.19887 A4 1.80208 -0.00001 0.00000 -0.00004 -0.00004 1.80204 A5 2.80705 -0.00001 0.00000 -0.00003 -0.00003 2.80701 A6 0.85687 0.00000 0.00000 -0.00001 -0.00001 0.85685 A7 1.33996 -0.00001 0.00000 0.00000 0.00000 1.33996 A8 1.98387 0.00000 0.00000 -0.00001 -0.00001 1.98386 D1 -3.14122 0.00000 0.00000 -0.00058 -0.00058 -3.14181 D2 0.00042 -0.00001 0.00000 -0.00065 -0.00065 -0.00023 D3 0.00105 0.00001 0.00000 -0.00069 -0.00069 0.00036 D4 -3.14980 0.00003 0.00000 0.00764 0.00764 -3.14217 D5 3.14095 0.00000 0.00000 0.00071 0.00071 3.14166 D6 -0.00242 0.00000 0.00000 0.00226 0.00226 -0.00016 D7 0.00114 -0.00001 0.00000 -0.00104 -0.00104 0.00010 B3 1.77634 0.06329 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007637 0.001800 NO RMS Displacement 0.001662 0.001200 NO Predicted change in Energy=-1.226652D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089268( 1) 3 3 O 1 1.335806( 2) 2 111.762( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -180.012( 18) 0 5 5 O 1 1.245798( 4) 3 125.986( 12) 4 -0.013( 19) 0 6 6 C 5 3.341792( 5) 1 103.249( 13) 3 0.021( 20) 0 7 7 H 6 1.090343( 6) 5 160.830( 14) 1 -180.033( 21) 0 8 8 O 6 1.336313( 7) 5 49.094( 15) 1 180.004( 22) 0 9 9 O 6 1.245803( 8) 5 76.774( 16) 1 -0.009( 23) 0 10 10 H 8 1.013611( 9) 6 113.667( 17) 5 0.006( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089268 3 8 0 1.240602 0.000000 -0.495262 4 1 0 1.295184 -0.000182 -1.433676 5 8 0 -1.053591 0.000018 -0.664801 6 6 0 0.034511 -0.001123 -3.824485 7 1 0 0.031319 -0.001646 -4.914823 8 8 0 -1.205336 -0.000666 -3.325977 9 8 0 1.088376 -0.000946 -3.160111 10 1 0 -1.236524 -0.000287 -2.312846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 O 1.335806 2.012419 0.000000 4 H 1.932079 2.835974 0.940000 0.000000 5 O 1.245798 2.046170 2.300448 2.471419 0.000000 6 C 3.824641 4.913875 3.540958 2.702826 3.341792 7 H 4.914923 6.004174 4.582018 3.703477 4.386311 8 O 3.537649 4.576814 3.741064 3.135826 2.665499 9 O 3.342284 4.386546 2.669193 1.738778 3.288555 10 H 2.622641 3.619858 3.072420 2.680016 1.658167 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336313 2.013393 0.000000 9 O 1.245803 2.048508 2.299702 0.000000 10 H 1.974989 2.894428 1.013611 2.474473 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900259 0.195162 -0.000122 2 1 0 -2.984821 0.296309 -0.000448 3 8 0 -1.522337 -1.086069 0.000130 4 1 0 -0.593046 -1.227555 0.000233 5 8 0 -1.140496 1.182468 0.000006 6 6 0 1.904498 -0.194335 -0.000100 7 1 0 2.990421 -0.292404 -0.000297 8 8 0 1.523274 1.086446 0.000105 9 8 0 1.145134 -1.181955 -0.000033 10 1 0 0.517416 1.211576 0.000178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399592 2.2822796 1.6409786 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1701506409 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078482 A.U. after 8 cycles Convg = 0.4821D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105827 0.000003286 0.000001067 2 1 0.000102007 0.000001880 0.000000043 3 8 -0.003673444 0.000008118 0.063187928 4 1 0.003675791 -0.000012057 -0.063188819 5 8 0.000001127 -0.000002252 -0.000001211 6 6 0.000004724 0.000006245 0.000001817 7 1 -0.000002989 -0.000000543 -0.000000007 8 8 0.000000724 -0.000003752 0.000001871 9 8 -0.000001286 -0.000001463 -0.000001470 10 1 -0.000000826 0.000000539 -0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188819 RMS 0.016342754 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000003( 2) 2 0.000000( 10) 4 H 3 0.063296( 3) 1 0.000001( 11) 2 0.000004( 18) 0 5 O 1 -0.000001( 4) 3 0.000001( 12) 4 -0.000003( 19) 0 6 C 5 -0.000001( 5) 1 0.000003( 13) 3 -0.000011( 20) 0 7 H 6 0.000000( 6) 5 -0.000006( 14) 1 0.000000( 21) 0 8 O 6 0.000000( 7) 5 0.000000( 15) 1 -0.000006( 22) 0 9 O 6 -0.000002( 8) 5 0.000001( 16) 1 0.000003( 23) 0 10 H 8 -0.000001( 9) 6 0.000002( 17) 5 0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295643 RMS 0.012920169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 16 17 18 19 11 DE= 5.50D-09 DEPred=-1.23D-07 R=-4.48D-02 Trust test=-4.48D-02 RLast= 3.39D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00321 0.01034 0.02093 0.02913 0.08075 Eigenvalues --- 0.08988 0.13783 0.20931 0.21840 0.24432 Eigenvalues --- 0.25502 0.28758 0.34850 0.34899 0.39861 Eigenvalues --- 0.43224 0.55386 0.61427 0.65396 0.76061 Eigenvalues --- 0.81239 0.88554 1.100311000.00000 RFO step: Lambda=-6.20210807D-08 EMin= 3.20771987D-03 Quartic linear search produced a step of -0.70742. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52431 0.00000 -0.00003 0.00003 0.00000 2.52431 B4 2.35422 0.00000 -0.00002 0.00002 0.00000 2.35421 B5 6.31507 0.00000 0.00002 -0.00007 -0.00005 6.31502 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52526 0.00000 -0.00002 0.00001 -0.00001 2.52525 B8 2.35423 0.00000 0.00001 -0.00001 0.00001 2.35423 B9 1.91545 0.00000 -0.00001 0.00000 -0.00001 1.91544 A1 1.95062 0.00000 -0.00002 0.00001 0.00000 1.95062 A2 2.00872 0.00000 -0.00003 0.00003 0.00000 2.00872 A3 2.19887 0.00000 -0.00006 0.00006 0.00000 2.19888 A4 1.80204 0.00000 -0.00010 0.00012 0.00002 1.80206 A5 2.80701 -0.00001 0.00008 -0.00007 0.00001 2.80702 A6 0.85685 0.00000 0.00002 -0.00002 0.00000 0.85685 A7 1.33996 0.00000 -0.00006 0.00007 0.00000 1.33997 A8 1.98386 0.00000 -0.00011 0.00012 0.00001 1.98387 D1 -3.14181 0.00000 0.00025 0.00008 0.00032 -3.14148 D2 -0.00023 0.00000 0.00030 0.00002 0.00032 0.00009 D3 0.00036 -0.00001 0.00009 0.00061 0.00070 0.00107 D4 -3.14217 0.00000 -0.00225 -0.00296 -0.00520 -3.14737 D5 3.14166 -0.00001 -0.00005 -0.00085 -0.00090 3.14075 D6 -0.00016 0.00000 -0.00063 -0.00122 -0.00185 -0.00201 D7 0.00010 0.00000 0.00030 0.00038 0.00068 0.00078 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005205 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-5.913720D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089269( 1) 3 3 O 1 1.335808( 2) 2 111.762( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -179.994( 18) 0 5 5 O 1 1.245796( 4) 3 125.986( 12) 4 0.005( 19) 0 6 6 C 5 3.341765( 5) 1 103.250( 13) 3 0.061( 20) 0 7 7 H 6 1.090342( 6) 5 160.831( 14) 1 -180.331( 21) 0 8 8 O 6 1.336305( 7) 5 49.094( 15) 1 179.952( 22) 0 9 9 O 6 1.245806( 8) 5 76.774( 16) 1 -0.115( 23) 0 10 10 H 8 1.013607( 9) 6 113.667( 17) 5 0.045( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089269 3 8 0 1.240604 0.000000 -0.495262 4 1 0 1.295190 0.000094 -1.433676 5 8 0 -1.053589 0.000021 -0.664800 6 6 0 0.034438 -0.003400 -3.824480 7 1 0 0.031236 -0.006431 -4.914814 8 8 0 -1.205392 -0.003093 -3.325949 9 8 0 1.088322 -0.000987 -3.160133 10 1 0 -1.236567 -0.001200 -2.312823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089269 0.000000 3 O 1.335808 2.012421 0.000000 4 H 1.932082 2.835977 0.940000 0.000000 5 O 1.245796 2.046169 2.300449 2.471423 0.000000 6 C 3.824637 4.913871 3.540980 2.702860 3.341765 7 H 4.914917 6.004167 4.582035 3.703504 4.386286 8 O 3.537643 4.576804 3.741082 3.135860 2.665477 9 O 3.342288 4.386555 2.669219 1.738807 3.288536 10 H 2.622642 3.619853 3.072443 2.680055 1.658151 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336305 2.013393 0.000000 9 O 1.245806 2.048503 2.299700 0.000000 10 H 1.974985 2.894427 1.013607 2.474478 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900254 0.195179 -0.000360 2 1 0 -2.984814 0.296354 -0.001286 3 8 0 -1.522365 -1.086063 -0.000400 4 1 0 -0.593078 -1.227576 0.000471 5 8 0 -1.140468 1.182465 0.000619 6 6 0 1.904495 -0.194339 -0.000519 7 1 0 2.990415 -0.292423 -0.002621 8 8 0 1.523278 1.086436 -0.000175 9 8 0 1.145131 -1.181961 0.000936 10 1 0 0.517427 1.211579 0.000868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399720 2.2822777 1.6409790 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1702055384 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078417 A.U. after 7 cycles Convg = 0.8134D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103494 0.000006029 0.000001317 2 1 0.000102316 -0.000000755 -0.000000544 3 8 -0.003674087 0.000000660 0.063187333 4 1 0.003674567 0.000002284 -0.063188465 5 8 -0.000000516 0.000000424 -0.000000800 6 6 0.000014037 -0.000035047 0.000001550 7 1 -0.000004339 0.000028009 -0.000000520 8 8 -0.000004744 0.000002852 -0.000000126 9 8 -0.000003803 -0.000002076 -0.000001133 10 1 0.000000063 -0.000002381 0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188465 RMS 0.016342629 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000001( 2) 2 -0.000001( 10) 4 H 3 0.063295( 3) 1 -0.000002( 11) 2 -0.000002( 18) 0 5 O 1 -0.000001( 4) 3 -0.000005( 12) 4 -0.000005( 19) 0 6 C 5 -0.000001( 5) 1 -0.000004( 13) 3 0.000001( 20) 0 7 H 6 0.000000( 6) 5 -0.000009( 14) 1 0.000019( 21) 0 8 O 6 0.000005( 7) 5 0.000001( 15) 1 0.000002( 22) 0 9 O 6 -0.000004( 8) 5 -0.000003( 16) 1 0.000005( 23) 0 10 H 8 0.000001( 9) 6 0.000000( 17) 5 -0.000004( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295218 RMS 0.012920083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 16 17 18 19 20 11 DE= 7.03D-08 DEPred=-5.91D-08 R=-1.19D+00 Trust test=-1.19D+00 RLast= 2.49D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 1 0 Eigenvalues --- 0.00318 0.01019 0.02091 0.02865 0.08061 Eigenvalues --- 0.08935 0.13780 0.20931 0.21891 0.24416 Eigenvalues --- 0.25531 0.28673 0.34849 0.34900 0.39733 Eigenvalues --- 0.42901 0.55390 0.61398 0.65357 0.76104 Eigenvalues --- 0.81249 0.88564 1.103711000.00000 RFO step: Lambda=-1.79755549D-07 EMin= 3.18025855D-03 Quartic linear search produced a step of -0.93793. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52431 0.00000 -0.00004 0.00002 -0.00002 2.52429 B4 2.35421 0.00000 -0.00002 0.00004 0.00001 2.35423 B5 6.31502 0.00000 0.00007 -0.00006 0.00000 6.31502 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52525 0.00000 -0.00001 0.00002 0.00000 2.52525 B8 2.35423 0.00000 0.00001 -0.00001 0.00000 2.35424 B9 1.91544 0.00000 0.00000 0.00002 0.00002 1.91546 A1 1.95062 0.00000 -0.00002 0.00004 0.00002 1.95064 A2 2.00872 0.00000 -0.00004 0.00004 0.00000 2.00873 A3 2.19888 0.00000 -0.00008 0.00009 0.00001 2.19888 A4 1.80206 0.00000 -0.00016 0.00016 0.00000 1.80206 A5 2.80702 -0.00001 0.00010 -0.00006 0.00004 2.80707 A6 0.85685 0.00000 0.00002 -0.00001 0.00002 0.85687 A7 1.33997 0.00000 -0.00009 0.00007 -0.00002 1.33995 A8 1.98387 0.00000 -0.00015 0.00013 -0.00002 1.98385 D1 -3.14148 0.00000 0.00003 -0.00033 -0.00031 -3.14179 D2 0.00009 0.00000 0.00010 -0.00032 -0.00022 -0.00013 D3 0.00107 0.00000 -0.00054 -0.00081 -0.00135 -0.00028 D4 -3.14737 0.00002 0.00190 0.00590 0.00780 -3.13957 D5 3.14075 0.00000 0.00078 0.00089 0.00166 3.14241 D6 -0.00201 0.00000 0.00090 0.00208 0.00298 0.00098 D7 0.00078 0.00000 -0.00024 -0.00072 -0.00096 -0.00017 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007799 0.001800 NO RMS Displacement 0.001772 0.001200 NO Predicted change in Energy=-4.816422D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089270( 1) 3 3 O 1 1.335798( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -180.011( 18) 0 5 5 O 1 1.245802( 4) 3 125.987( 12) 4 -0.007( 19) 0 6 6 C 5 3.341767( 5) 1 103.251( 13) 3 -0.016( 20) 0 7 7 H 6 1.090342( 6) 5 160.833( 14) 1 -179.884( 21) 0 8 8 O 6 1.336307( 7) 5 49.095( 15) 1 180.047( 22) 0 9 9 O 6 1.245808( 8) 5 76.773( 16) 1 0.056( 23) 0 10 10 H 8 1.013618( 9) 6 113.666( 17) 5 -0.010( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089270 3 8 0 1.240587 0.000000 -0.495278 4 1 0 1.295160 -0.000169 -1.433693 5 8 0 -1.053611 -0.000072 -0.664777 6 6 0 0.034325 0.000659 -3.824492 7 1 0 0.031135 0.001568 -4.914829 8 8 0 -1.205500 0.001187 -3.325943 9 8 0 1.088217 -0.000452 -3.160152 10 1 0 -1.236645 0.000599 -2.312804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089270 0.000000 3 O 1.335798 2.012424 0.000000 4 H 1.932075 2.835980 0.940000 0.000000 5 O 1.245802 2.046161 2.300451 2.471428 0.000000 6 C 3.824646 4.913882 3.541007 2.702892 3.341767 7 H 4.914927 6.004179 4.582052 3.703521 4.386299 8 O 3.537673 4.576826 3.741123 3.135907 2.665498 9 O 3.342271 4.386548 2.669226 1.738818 3.288514 10 H 2.622661 3.619861 3.072471 2.680089 1.658160 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336307 2.013411 0.000000 9 O 1.245808 2.048491 2.299701 0.000000 10 H 1.974985 2.894443 1.013618 2.474467 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900255 0.195190 0.000080 2 1 0 -2.984813 0.296404 0.000263 3 8 0 -1.522395 -1.086051 0.000395 4 1 0 -0.593111 -1.227586 0.000086 5 8 0 -1.140454 1.182471 -0.000441 6 6 0 1.904501 -0.194357 0.000109 7 1 0 2.990417 -0.292495 0.000834 8 8 0 1.523313 1.086428 0.000322 9 8 0 1.145108 -1.181960 -0.000553 10 1 0 0.517451 1.211580 -0.000105 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399885 2.2822557 1.6409687 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1697606804 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078458 A.U. after 8 cycles Convg = 0.7215D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117462 -0.000010501 0.000002466 2 1 0.000104534 0.000003461 -0.000000956 3 8 -0.003667842 0.000011880 0.063184108 4 1 0.003672929 -0.000014163 -0.063188588 5 8 0.000005497 0.000005896 -0.000000372 6 6 0.000016886 0.000026695 0.000004596 7 1 -0.000007869 -0.000014607 -0.000000827 8 8 -0.000002285 -0.000005802 0.000005568 9 8 -0.000004615 -0.000000770 -0.000000719 10 1 0.000000228 -0.000002089 -0.000005274 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188588 RMS 0.016342174 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000006( 2) 2 -0.000005( 10) 4 H 3 0.063295( 3) 1 -0.000003( 11) 2 0.000007( 18) 0 5 O 1 -0.000008( 4) 3 -0.000014( 12) 4 -0.000011( 19) 0 6 C 5 -0.000002( 5) 1 -0.000010( 13) 3 -0.000015( 20) 0 7 H 6 0.000001( 6) 5 -0.000016( 14) 1 -0.000010( 21) 0 8 O 6 0.000002( 7) 5 0.000001( 15) 1 -0.000014( 22) 0 9 O 6 -0.000004( 8) 5 -0.000004( 16) 1 0.000002( 23) 0 10 H 8 -0.000005( 9) 6 0.000000( 17) 5 -0.000004( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295247 RMS 0.012920091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 16 17 18 19 20 21 11 DE= 2.93D-08 DEPred=-4.82D-08 R=-6.09D-01 Trust test=-6.09D-01 RLast= 6.28D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00317 0.01006 0.02091 0.02822 0.08049 Eigenvalues --- 0.08896 0.13775 0.20931 0.21934 0.24407 Eigenvalues --- 0.25555 0.28602 0.34848 0.34900 0.39594 Eigenvalues --- 0.42646 0.55394 0.61370 0.65324 0.76144 Eigenvalues --- 0.81259 0.88575 1.106821000.00000 RFO step: Lambda=-4.35647954D-08 EMin= 3.17056108D-03 Quartic linear search produced a step of -0.73008. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52429 0.00001 -0.00002 0.00004 0.00002 2.52431 B4 2.35423 -0.00001 -0.00003 0.00002 -0.00001 2.35421 B5 6.31502 0.00000 0.00005 -0.00002 0.00003 6.31505 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52525 0.00000 -0.00001 0.00002 0.00000 2.52526 B8 2.35424 0.00000 0.00001 -0.00001 -0.00001 2.35423 B9 1.91546 -0.00001 -0.00002 0.00000 -0.00002 1.91544 A1 1.95064 -0.00001 -0.00003 0.00001 -0.00002 1.95062 A2 2.00873 0.00000 -0.00003 0.00003 0.00000 2.00873 A3 2.19888 -0.00001 -0.00007 0.00006 -0.00001 2.19887 A4 1.80206 -0.00001 -0.00012 0.00011 -0.00002 1.80205 A5 2.80707 -0.00002 0.00005 -0.00011 -0.00006 2.80700 A6 0.85687 0.00000 0.00001 -0.00003 -0.00002 0.85685 A7 1.33995 0.00000 -0.00005 0.00008 0.00003 1.33997 A8 1.98385 0.00000 -0.00011 0.00012 0.00002 1.98387 D1 -3.14179 0.00001 0.00025 -0.00008 0.00016 -3.14163 D2 -0.00013 -0.00001 0.00024 -0.00019 0.00005 -0.00008 D3 -0.00028 -0.00002 0.00057 0.00059 0.00116 0.00088 D4 -3.13957 -0.00001 -0.00421 -0.00162 -0.00583 -3.14540 D5 3.14241 -0.00001 -0.00061 -0.00088 -0.00149 3.14092 D6 0.00098 0.00000 -0.00148 -0.00092 -0.00240 -0.00142 D7 -0.00017 0.00000 0.00051 0.00018 0.00069 0.00052 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005831 0.001800 NO RMS Displacement 0.001351 0.001200 NO Predicted change in Energy=-1.412761D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089269( 1) 3 3 O 1 1.335808( 2) 2 111.762( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -180.002( 18) 0 5 5 O 1 1.245796( 4) 3 125.986( 12) 4 -0.005( 19) 0 6 6 C 5 3.341781( 5) 1 103.250( 13) 3 0.050( 20) 0 7 7 H 6 1.090343( 6) 5 160.829( 14) 1 -180.218( 21) 0 8 8 O 6 1.336309( 7) 5 49.094( 15) 1 179.962( 22) 0 9 9 O 6 1.245804( 8) 5 76.775( 16) 1 -0.081( 23) 0 10 10 H 8 1.013607( 9) 6 113.668( 17) 5 0.030( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089269 3 8 0 1.240606 0.000000 -0.495260 4 1 0 1.295194 -0.000033 -1.433673 5 8 0 -1.053587 0.000042 -0.664804 6 6 0 0.034494 -0.002711 -3.824483 7 1 0 0.031285 -0.004842 -4.914819 8 8 0 -1.205343 -0.002436 -3.325960 9 8 0 1.088371 -0.001030 -3.160127 10 1 0 -1.236528 -0.001024 -2.312833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089269 0.000000 3 O 1.335808 2.012419 0.000000 4 H 1.932083 2.835977 0.940000 0.000000 5 O 1.245796 2.046171 2.300448 2.471423 0.000000 6 C 3.824639 4.913873 3.540966 2.702839 3.341781 7 H 4.914921 6.004171 4.582028 3.703493 4.386297 8 O 3.537636 4.576800 3.741060 3.135831 2.665481 9 O 3.342298 4.386561 2.669212 1.738798 3.288559 10 H 2.622632 3.619848 3.072420 2.680026 1.658153 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336309 2.013387 0.000000 9 O 1.245804 2.048509 2.299701 0.000000 10 H 1.974990 2.894425 1.013607 2.474482 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900258 0.195165 -0.000289 2 1 0 -2.984819 0.296316 -0.001045 3 8 0 -1.522343 -1.086071 -0.000238 4 1 0 -0.593054 -1.227566 0.000368 5 8 0 -1.140489 1.182464 0.000463 6 6 0 1.904497 -0.194328 -0.000354 7 1 0 2.990421 -0.292384 -0.001728 8 8 0 1.523262 1.086445 -0.000132 9 8 0 1.145146 -1.181958 0.000617 10 1 0 0.517408 1.211576 0.000584 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399552 2.2822808 1.6409791 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1701835228 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078457 A.U. after 7 cycles Convg = 0.9713D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102261 0.000008200 0.000000730 2 1 0.000101896 0.000000076 -0.000000165 3 8 -0.003675019 0.000002686 0.063188119 4 1 0.003675411 -0.000003281 -0.063188582 5 8 -0.000000499 -0.000003141 -0.000000918 6 6 0.000008250 -0.000020688 0.000001141 7 1 -0.000002604 0.000017198 -0.000000209 8 8 -0.000002676 0.000001783 -0.000000189 9 8 -0.000002278 -0.000001621 -0.000001020 10 1 -0.000000220 -0.000001213 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188582 RMS 0.016342757 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000001( 2) 2 0.000000( 10) 4 H 3 0.063295( 3) 1 -0.000001( 11) 2 0.000000( 18) 0 5 O 1 0.000000( 4) 3 -0.000001( 12) 4 -0.000002( 19) 0 6 C 5 -0.000001( 5) 1 -0.000001( 13) 3 -0.000003( 20) 0 7 H 6 0.000000( 6) 5 -0.000005( 14) 1 0.000012( 21) 0 8 O 6 0.000003( 7) 5 0.000001( 15) 1 0.000002( 22) 0 9 O 6 -0.000002( 8) 5 -0.000001( 16) 1 0.000004( 23) 0 10 H 8 0.000001( 9) 6 0.000000( 17) 5 -0.000002( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295384 RMS 0.012920116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 16 17 18 19 20 21 11 DE= 3.10D-08 DEPred=-1.41D-08 R=-2.19D+00 Trust test=-2.19D+00 RLast= 9.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00317 0.01001 0.02088 0.02792 0.08038 Eigenvalues --- 0.08860 0.13769 0.20931 0.21969 0.24391 Eigenvalues --- 0.25574 0.28539 0.34847 0.34900 0.39450 Eigenvalues --- 0.42436 0.55397 0.61341 0.65292 0.76176 Eigenvalues --- 0.81266 0.88585 1.109531000.00000 RFO step: Lambda=-4.21199609D-07 EMin= 3.16685048D-03 Quartic linear search produced a step of -0.84312. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00001 0.00001 2.05842 B2 2.52431 0.00000 -0.00004 -0.00002 -0.00006 2.52425 B4 2.35421 0.00000 -0.00002 0.00005 0.00003 2.35424 B5 6.31505 0.00000 0.00004 -0.00007 -0.00003 6.31502 B6 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 B7 2.52526 0.00000 -0.00002 0.00003 0.00001 2.52526 B8 2.35423 0.00000 0.00001 0.00000 0.00001 2.35424 B9 1.91544 0.00000 0.00000 0.00005 0.00005 1.91549 A1 1.95062 0.00000 -0.00002 0.00005 0.00004 1.95066 A2 2.00873 0.00000 -0.00003 0.00004 0.00001 2.00873 A3 2.19887 0.00000 -0.00007 0.00009 0.00002 2.19890 A4 1.80205 0.00000 -0.00013 0.00014 0.00001 1.80206 A5 2.80700 -0.00001 0.00011 0.00006 0.00017 2.80717 A6 0.85685 0.00000 0.00003 0.00005 0.00008 0.85693 A7 1.33997 0.00000 -0.00009 -0.00001 -0.00010 1.33988 A8 1.98387 0.00000 -0.00014 0.00004 -0.00010 1.98378 D1 -3.14163 0.00000 0.00015 0.00017 0.00032 -3.14131 D2 -0.00008 0.00000 0.00023 0.00052 0.00076 0.00068 D3 0.00088 0.00000 -0.00032 -0.00283 -0.00315 -0.00227 D4 -3.14540 0.00001 0.00005 0.00735 0.00740 -3.13800 D5 3.14092 0.00000 0.00055 0.00423 0.00479 3.14571 D6 -0.00142 0.00000 0.00031 0.00484 0.00516 0.00374 D7 0.00052 0.00000 0.00001 -0.00088 -0.00088 -0.00036 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007399 0.001800 NO RMS Displacement 0.002196 0.001200 NO Predicted change in Energy=-1.082910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089272( 1) 3 3 O 1 1.335776( 2) 2 111.764( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -179.984( 18) 0 5 5 O 1 1.245812( 4) 3 125.988( 12) 4 0.039( 19) 0 6 6 C 5 3.341765( 5) 1 103.250( 13) 3 -0.130( 20) 0 7 7 H 6 1.090340( 6) 5 160.839( 14) 1 -179.794( 21) 0 8 8 O 6 1.336312( 7) 5 49.098( 15) 1 180.236( 22) 0 9 9 O 6 1.245810( 8) 5 76.769( 16) 1 0.214( 23) 0 10 10 H 8 1.013631( 9) 6 113.662( 17) 5 -0.021( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089272 3 8 0 1.240557 0.000000 -0.495295 4 1 0 1.295118 0.000242 -1.433710 5 8 0 -1.053641 -0.000395 -0.664746 6 6 0 0.034193 0.006012 -3.824489 7 1 0 0.031086 0.008993 -4.914820 8 8 0 -1.205646 0.007708 -3.325964 9 8 0 1.088059 0.001876 -3.160115 10 1 0 -1.236740 0.004516 -2.312815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089272 0.000000 3 O 1.335776 2.012420 0.000000 4 H 1.932060 2.835977 0.940000 0.000000 5 O 1.245812 2.046152 2.300447 2.471431 0.000000 6 C 3.824646 4.913883 3.541028 2.702922 3.341765 7 H 4.914926 6.004178 4.582041 3.703509 4.386325 8 O 3.537750 4.576892 3.741210 3.136000 2.665567 9 O 3.342186 4.386475 2.669181 1.738779 3.288427 10 H 2.622719 3.619908 3.072523 2.680139 1.658215 6 7 8 9 10 6 C 0.000000 7 H 1.090340 0.000000 8 O 1.336312 2.013447 0.000000 9 O 1.245810 2.048470 2.299700 0.000000 10 H 1.974951 2.894449 1.013631 2.474392 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900248 0.195220 0.000620 2 1 0 -2.984799 0.296500 0.002450 3 8 0 -1.522444 -1.086014 0.001123 4 1 0 -0.593167 -1.227592 -0.000153 5 8 0 -1.140418 1.182488 -0.002026 6 6 0 1.904499 -0.194418 0.000245 7 1 0 2.990399 -0.292701 0.001391 8 8 0 1.523415 1.086403 0.001444 9 8 0 1.145011 -1.181949 -0.001641 10 1 0 0.517542 1.211562 -0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8400685 2.2822328 1.6409649 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1696862069 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078322 A.U. after 8 cycles Convg = 0.9064D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142686 -0.000059687 0.000007196 2 1 0.000106700 0.000002845 -0.000001629 3 8 -0.003652265 0.000012496 0.063178401 4 1 0.003670490 0.000002301 -0.063188291 5 8 0.000013645 0.000048350 -0.000001667 6 6 0.000022259 0.000027827 0.000007102 7 1 -0.000014320 -0.000010274 -0.000001580 8 8 0.000006423 -0.000025010 0.000015313 9 8 -0.000005483 0.000001778 -0.000003107 10 1 -0.000004763 -0.000000627 -0.000011738 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188291 RMS 0.016341280 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000002( 1) 3 O 1 0.000021( 2) 2 -0.000010( 10) 4 H 3 0.063295( 3) 1 -0.000006( 11) 2 0.000006( 18) 0 5 O 1 -0.000017( 4) 3 -0.000022( 12) 4 -0.000028( 19) 0 6 C 5 -0.000004( 5) 1 -0.000008( 13) 3 0.000003( 20) 0 7 H 6 0.000002( 6) 5 -0.000029( 14) 1 -0.000007( 21) 0 8 O 6 0.000000( 7) 5 0.000000( 15) 1 -0.000049( 22) 0 9 O 6 -0.000006( 8) 5 -0.000001( 16) 1 -0.000004( 23) 0 10 H 8 -0.000012( 9) 6 0.000010( 17) 5 -0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063294806 RMS 0.012920007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 16 17 18 19 20 21 23 11 DE= 1.66D-07 DEPred=-1.08D-07 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.01D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 -1 ITU= -1 1 0 Eigenvalues --- 0.00313 0.01003 0.02085 0.02770 0.08027 Eigenvalues --- 0.08830 0.13764 0.20931 0.21997 0.24375 Eigenvalues --- 0.25590 0.28481 0.34846 0.34900 0.39305 Eigenvalues --- 0.42269 0.55398 0.61313 0.65263 0.76206 Eigenvalues --- 0.81271 0.88594 1.112001000.00000 RFO step: Lambda=-6.35959412D-08 EMin= 3.12534232D-03 Quartic linear search produced a step of -0.85930. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 -0.00001 0.00000 -0.00001 2.05842 B2 2.52425 0.00002 0.00001 0.00005 0.00006 2.52432 B4 2.35424 -0.00002 -0.00005 0.00002 -0.00003 2.35421 B5 6.31502 0.00000 0.00006 -0.00001 0.00005 6.31507 B6 2.06044 0.00000 0.00001 0.00000 0.00001 2.06045 B7 2.52526 0.00000 -0.00002 0.00002 0.00000 2.52526 B8 2.35424 -0.00001 0.00000 -0.00002 -0.00001 2.35423 B9 1.91549 -0.00001 -0.00004 0.00000 -0.00005 1.91544 A1 1.95066 -0.00001 -0.00005 0.00001 -0.00004 1.95062 A2 2.00873 -0.00001 -0.00004 0.00003 -0.00001 2.00872 A3 2.19890 -0.00002 -0.00009 0.00006 -0.00003 2.19887 A4 1.80206 -0.00001 -0.00014 0.00013 -0.00002 1.80204 A5 2.80717 -0.00003 -0.00004 -0.00014 -0.00018 2.80700 A6 0.85693 0.00000 -0.00004 -0.00004 -0.00008 0.85684 A7 1.33988 0.00000 0.00000 0.00010 0.00010 1.33998 A8 1.98378 0.00001 -0.00006 0.00016 0.00010 1.98388 D1 -3.14131 0.00001 -0.00013 -0.00029 -0.00042 -3.14173 D2 0.00068 -0.00003 -0.00041 -0.00045 -0.00086 -0.00019 D3 -0.00227 0.00000 0.00238 0.00055 0.00293 0.00065 D4 -3.13800 -0.00001 -0.00631 0.00082 -0.00549 -3.14349 D5 3.14571 -0.00005 -0.00355 -0.00103 -0.00458 3.14113 D6 0.00374 0.00000 -0.00411 -0.00045 -0.00456 -0.00082 D7 -0.00036 0.00000 0.00076 -0.00013 0.00063 0.00027 B3 1.77634 0.06329 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005487 0.001800 NO RMS Displacement 0.001847 0.001200 NO Predicted change in Energy=-1.300527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089268( 1) 3 3 O 1 1.335810( 2) 2 111.762( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -180.008( 18) 0 5 5 O 1 1.245796( 4) 3 125.986( 12) 4 -0.011( 19) 0 6 6 C 5 3.341790( 5) 1 103.249( 13) 3 0.037( 20) 0 7 7 H 6 1.090343( 6) 5 160.829( 14) 1 -180.109( 21) 0 8 8 O 6 1.336310( 7) 5 49.094( 15) 1 179.973( 22) 0 9 9 O 6 1.245803( 8) 5 76.775( 16) 1 -0.047( 23) 0 10 10 H 8 1.013607( 9) 6 113.668( 17) 5 0.016( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089268 3 8 0 1.240608 0.000000 -0.495258 4 1 0 1.295195 -0.000114 -1.433672 5 8 0 -1.053584 0.000056 -0.664807 6 6 0 0.034525 -0.001930 -3.824487 7 1 0 0.031315 -0.003156 -4.914825 8 8 0 -1.205316 -0.001693 -3.325970 9 8 0 1.088397 -0.000990 -3.160124 10 1 0 -1.236510 -0.000779 -2.312843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 O 1.335810 2.012419 0.000000 4 H 1.932083 2.835976 0.940000 0.000000 5 O 1.245796 2.046172 2.300448 2.471420 0.000000 6 C 3.824643 4.913877 3.540961 2.702830 3.341790 7 H 4.914926 6.004176 4.582026 3.703489 4.386305 8 O 3.537636 4.576802 3.741053 3.135817 2.665486 9 O 3.342304 4.386564 2.669210 1.738794 3.288570 10 H 2.622633 3.619851 3.072414 2.680014 1.658157 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336310 2.013385 0.000000 9 O 1.245803 2.048512 2.299701 0.000000 10 H 1.974993 2.894425 1.013607 2.474486 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900261 0.195159 -0.000209 2 1 0 -2.984823 0.296298 -0.000765 3 8 0 -1.522334 -1.086075 -0.000084 4 1 0 -0.593043 -1.227559 0.000276 5 8 0 -1.140500 1.182463 0.000294 6 6 0 1.904499 -0.194324 -0.000192 7 1 0 2.990425 -0.292367 -0.000861 8 8 0 1.523256 1.086449 -0.000082 9 8 0 1.145153 -1.181957 0.000301 10 1 0 0.517402 1.211578 0.000318 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399482 2.2822791 1.6409775 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1701062700 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078478 A.U. after 8 cycles Convg = 0.8506D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100544 0.000009121 0.000000206 2 1 0.000101632 0.000000404 0.000000074 3 8 -0.003676190 0.000004218 0.063188723 4 1 0.003675923 -0.000007782 -0.063188630 5 8 -0.000000983 -0.000005267 -0.000001146 6 6 0.000005526 -0.000007256 0.000001248 7 1 -0.000001889 0.000006744 0.000000021 8 8 -0.000001998 0.000001328 -0.000000396 9 8 -0.000001510 -0.000000606 -0.000000988 10 1 0.000000033 -0.000000905 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188723 RMS 0.016342853 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000000( 2) 2 0.000001( 10) 4 H 3 0.063295( 3) 1 0.000000( 11) 2 0.000001( 18) 0 5 O 1 0.000001( 4) 3 0.000001( 12) 4 -0.000001( 19) 0 6 C 5 -0.000001( 5) 1 0.000001( 13) 3 -0.000008( 20) 0 7 H 6 0.000000( 6) 5 -0.000004( 14) 1 0.000005( 21) 0 8 O 6 0.000002( 7) 5 0.000001( 15) 1 0.000001( 22) 0 9 O 6 -0.000002( 8) 5 0.000000( 16) 1 0.000001( 23) 0 10 H 8 0.000001( 9) 6 0.000000( 17) 5 -0.000002( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295462 RMS 0.012920132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 16 17 18 19 20 21 23 24 11 DE= 9.54D-09 DEPred=-1.30D-07 R=-7.33D-02 Trust test=-7.33D-02 RLast= 2.02D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= -1 -1 1 0 Eigenvalues --- 0.00307 0.01012 0.02080 0.02760 0.08014 Eigenvalues --- 0.08796 0.13764 0.20931 0.22019 0.24361 Eigenvalues --- 0.25603 0.28425 0.34845 0.34900 0.39148 Eigenvalues --- 0.42120 0.55397 0.61281 0.65230 0.76236 Eigenvalues --- 0.81276 0.88604 1.114301000.00000 RFO step: Lambda=-1.01994313D-07 EMin= 3.06729970D-03 Quartic linear search produced a step of -0.74271. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52432 0.00000 -0.00004 0.00002 -0.00002 2.52429 B4 2.35421 0.00000 -0.00002 0.00002 0.00001 2.35422 B5 6.31507 0.00000 0.00002 -0.00010 -0.00008 6.31498 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52526 0.00000 -0.00002 0.00000 -0.00001 2.52525 B8 2.35423 0.00000 0.00001 0.00000 0.00001 2.35424 B9 1.91544 0.00000 0.00000 0.00001 0.00001 1.91545 A1 1.95062 0.00000 -0.00001 0.00002 0.00001 1.95063 A2 2.00872 0.00000 -0.00003 0.00004 0.00001 2.00873 A3 2.19887 0.00000 -0.00006 0.00007 0.00001 2.19888 A4 1.80204 0.00000 -0.00011 0.00013 0.00002 1.80207 A5 2.80700 0.00000 0.00010 -0.00003 0.00007 2.80706 A6 0.85684 0.00000 0.00003 0.00000 0.00003 0.85687 A7 1.33998 0.00000 -0.00008 0.00005 -0.00003 1.33995 A8 1.98388 0.00000 -0.00012 0.00009 -0.00004 1.98384 D1 -3.14173 0.00000 0.00020 0.00018 0.00039 -3.14134 D2 -0.00019 0.00000 0.00029 0.00021 0.00050 0.00031 D3 0.00065 -0.00001 -0.00012 0.00049 0.00037 0.00103 D4 -3.14349 0.00000 -0.00137 -0.00448 -0.00585 -3.14935 D5 3.14113 0.00000 0.00034 -0.00032 0.00002 3.14114 D6 -0.00082 0.00000 -0.00017 -0.00120 -0.00137 -0.00219 D7 0.00027 0.00000 0.00019 0.00063 0.00081 0.00109 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005854 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-1.040304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089270( 1) 3 3 O 1 1.335799( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -179.986( 18) 0 5 5 O 1 1.245799( 4) 3 125.986( 12) 4 0.018( 19) 0 6 6 C 5 3.341746( 5) 1 103.251( 13) 3 0.059( 20) 0 7 7 H 6 1.090342( 6) 5 160.833( 14) 1 -180.444( 21) 0 8 8 O 6 1.336303( 7) 5 49.095( 15) 1 179.974( 22) 0 9 9 O 6 1.245808( 8) 5 76.773( 16) 1 -0.126( 23) 0 10 10 H 8 1.013610( 9) 6 113.666( 17) 5 0.062( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089270 3 8 0 1.240592 0.000000 -0.495268 4 1 0 1.295180 0.000215 -1.433682 5 8 0 -1.053599 -0.000055 -0.664789 6 6 0 0.034361 -0.003529 -3.824472 7 1 0 0.031185 -0.007304 -4.914803 8 8 0 -1.205465 -0.002871 -3.325939 9 8 0 1.088245 -0.000815 -3.160125 10 1 0 -1.236608 -0.000781 -2.312809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089270 0.000000 3 O 1.335799 2.012419 0.000000 4 H 1.932080 2.835979 0.940000 0.000000 5 O 1.245799 2.046166 2.300446 2.471428 0.000000 6 C 3.824628 4.913864 3.540989 2.702879 3.341746 7 H 4.914907 6.004158 4.582030 3.703504 4.386276 8 O 3.537658 4.576814 3.741109 3.135900 2.665481 9 O 3.342255 4.386529 2.669208 1.738801 3.288495 10 H 2.622649 3.619854 3.072454 2.680078 1.658150 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336303 2.013408 0.000000 9 O 1.245808 2.048491 2.299697 0.000000 10 H 1.974967 2.894428 1.013610 2.474447 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900247 0.195195 -0.000375 2 1 0 -2.984805 0.296403 -0.001293 3 8 0 -1.522388 -1.086047 -0.000408 4 1 0 -0.593106 -1.227589 0.000578 5 8 0 -1.140441 1.182469 0.000514 6 6 0 1.904490 -0.194359 -0.000693 7 1 0 2.990402 -0.292501 -0.003548 8 8 0 1.523309 1.086424 -0.000004 9 8 0 1.145095 -1.181959 0.001078 10 1 0 0.517454 1.211565 0.001243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8400140 2.2822807 1.6409840 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1705098295 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078360 A.U. after 7 cycles Convg = 0.8466D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112094 -0.000004113 0.000002697 2 1 0.000103076 -0.000000685 -0.000000999 3 8 -0.003667649 0.000001295 0.063185528 4 1 0.003672991 0.000007489 -0.063188331 5 8 0.000001660 0.000011274 -0.000000402 6 6 0.000019963 -0.000050188 0.000001429 7 1 -0.000007637 0.000040277 -0.000000980 8 8 -0.000003824 0.000001866 0.000001863 9 8 -0.000004291 -0.000002132 -0.000001386 10 1 -0.000002194 -0.000005082 0.000000580 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188331 RMS 0.016342324 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000006( 2) 2 -0.000002( 10) 4 H 3 0.063295( 3) 1 -0.000005( 11) 2 -0.000002( 18) 0 5 O 1 -0.000004( 4) 3 -0.000009( 12) 4 -0.000010( 19) 0 6 C 5 -0.000001( 5) 1 -0.000006( 13) 3 0.000009( 20) 0 7 H 6 0.000001( 6) 5 -0.000015( 14) 1 0.000027( 21) 0 8 O 6 0.000006( 7) 5 0.000004( 15) 1 -0.000003( 22) 0 9 O 6 -0.000004( 8) 5 -0.000003( 16) 1 0.000005( 23) 0 10 H 8 0.000001( 9) 6 0.000004( 17) 5 -0.000009( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063294992 RMS 0.012920039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 9 10 12 13 14 16 17 18 19 20 21 23 24 25 11 DE= 1.28D-07 DEPred=-1.04D-07 R=-1.23D+00 Trust test=-1.23D+00 RLast= 4.27D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 -1 -1 1 0 Eigenvalues --- 0.00310 0.01014 0.02075 0.02745 0.08002 Eigenvalues --- 0.08765 0.13774 0.20931 0.22034 0.24342 Eigenvalues --- 0.25614 0.28368 0.34844 0.34900 0.38993 Eigenvalues --- 0.41991 0.55392 0.61250 0.65196 0.76266 Eigenvalues --- 0.81280 0.88614 1.116501000.00000 RFO step: Lambda=-2.23097720D-07 EMin= 3.09897162D-03 Skip linear search -- no minimum in search direction. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52429 0.00001 0.00000 0.00002 0.00002 2.52431 B4 2.35422 0.00000 0.00000 0.00000 0.00000 2.35422 B5 6.31498 0.00000 0.00000 0.00008 0.00008 6.31507 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52525 0.00001 0.00000 0.00002 0.00002 2.52527 B8 2.35424 0.00000 0.00000 -0.00001 -0.00001 2.35423 B9 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A1 1.95063 0.00000 0.00000 -0.00001 -0.00001 1.95062 A2 2.00873 0.00000 0.00000 -0.00001 -0.00001 2.00872 A3 2.19888 -0.00001 0.00000 -0.00001 -0.00001 2.19887 A4 1.80207 -0.00001 0.00000 -0.00003 -0.00003 1.80204 A5 2.80706 -0.00002 0.00000 -0.00007 -0.00007 2.80699 A6 0.85687 0.00000 0.00000 -0.00003 -0.00003 0.85684 A7 1.33995 0.00000 0.00000 0.00003 0.00003 1.33998 A8 1.98384 0.00000 0.00000 0.00003 0.00003 1.98388 D1 -3.14134 0.00000 0.00000 -0.00040 -0.00040 -3.14174 D2 0.00031 -0.00001 0.00000 -0.00047 -0.00047 -0.00017 D3 0.00103 0.00001 0.00000 -0.00083 -0.00083 0.00019 D4 -3.14935 0.00003 0.00000 0.00753 0.00753 -3.14182 D5 3.14114 0.00000 0.00000 0.00058 0.00058 3.14172 D6 -0.00219 0.00000 0.00000 0.00219 0.00219 0.00000 D7 0.00109 -0.00001 0.00000 -0.00105 -0.00105 0.00004 B3 1.77634 0.06329 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007531 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-1.115489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089268( 1) 3 3 O 1 1.335808( 2) 2 111.762( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -180.008( 18) 0 5 5 O 1 1.245798( 4) 3 125.986( 12) 4 -0.009( 19) 0 6 6 C 5 3.341789( 5) 1 103.249( 13) 3 0.011( 20) 0 7 7 H 6 1.090343( 6) 5 160.829( 14) 1 -180.013( 21) 0 8 8 O 6 1.336313( 7) 5 49.093( 15) 1 180.007( 22) 0 9 9 O 6 1.245802( 8) 5 76.775( 16) 1 0.000( 23) 0 10 10 H 8 1.013611( 9) 6 113.668( 17) 5 0.002( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089268 3 8 0 1.240604 0.000000 -0.495262 4 1 0 1.295189 -0.000125 -1.433676 5 8 0 -1.053589 0.000019 -0.664802 6 6 0 0.034511 -0.000561 -3.824484 7 1 0 0.031290 -0.000799 -4.914823 8 8 0 -1.205331 -0.000220 -3.325961 9 8 0 1.088386 -0.000583 -3.160127 10 1 0 -1.236521 -0.000072 -2.312831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 O 1.335808 2.012420 0.000000 4 H 1.932082 2.835976 0.940000 0.000000 5 O 1.245798 2.046170 2.300449 2.471422 0.000000 6 C 3.824640 4.913874 3.540957 2.702827 3.341789 7 H 4.914922 6.004172 4.582025 3.703488 4.386302 8 O 3.537632 4.576797 3.741050 3.135816 2.665482 9 O 3.342302 4.386564 2.669208 1.738792 3.288572 10 H 2.622626 3.619842 3.072410 2.680013 1.658150 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336313 2.013383 0.000000 9 O 1.245802 2.048514 2.299704 0.000000 10 H 1.974999 2.894427 1.013611 2.474491 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900259 0.195156 -0.000068 2 1 0 -2.984821 0.296299 -0.000232 3 8 0 -1.522332 -1.086075 0.000121 4 1 0 -0.593040 -1.227560 0.000142 5 8 0 -1.140499 1.182464 -0.000045 6 6 0 1.904498 -0.194325 -0.000050 7 1 0 2.990425 -0.292360 -0.000124 8 8 0 1.523253 1.086451 0.000102 9 8 0 1.145154 -1.181958 -0.000075 10 1 0 0.517395 1.211579 0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399375 2.2822834 1.6409788 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1701057986 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078485 A.U. after 8 cycles Convg = 0.5281D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103611 0.000002940 0.000000260 2 1 0.000102104 0.000000848 0.000000058 3 8 -0.003675238 0.000004939 0.063188359 4 1 0.003675817 -0.000007989 -0.063188776 5 8 0.000000785 -0.000001577 -0.000000501 6 6 0.000001562 0.000004112 0.000001360 7 1 -0.000001157 -0.000000526 0.000000011 8 8 0.000000251 -0.000003111 0.000000858 9 8 -0.000000752 -0.000000581 -0.000000558 10 1 0.000000240 0.000000945 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188776 RMS 0.016342817 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000001( 2) 2 0.000000( 10) 4 H 3 0.063296( 3) 1 0.000001( 11) 2 0.000002( 18) 0 5 O 1 -0.000001( 4) 3 0.000000( 12) 4 -0.000001( 19) 0 6 C 5 -0.000001( 5) 1 0.000001( 13) 3 -0.000007( 20) 0 7 H 6 0.000000( 6) 5 -0.000002( 14) 1 0.000000( 21) 0 8 O 6 -0.000001( 7) 5 0.000000( 15) 1 -0.000005( 22) 0 9 O 6 -0.000001( 8) 5 0.000000( 16) 1 0.000001( 23) 0 10 H 8 -0.000001( 9) 6 0.000000( 17) 5 0.000002( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295600 RMS 0.012920160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 7 9 10 12 13 14 16 17 18 19 20 21 23 24 25 26 11 DE= 3.08D-09 DEPred=-1.12D-07 R=-2.76D-02 Trust test=-2.76D-02 RLast= 3.77D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 -1 -1 1 Eigenvalues --- 0.00307 0.01017 0.02072 0.02724 0.07989 Eigenvalues --- 0.08742 0.13786 0.20930 0.22036 0.24333 Eigenvalues --- 0.25625 0.28317 0.34844 0.34900 0.38844 Eigenvalues --- 0.41889 0.55387 0.61221 0.65167 0.76296 Eigenvalues --- 0.81284 0.88625 1.118591000.00000 RFO step: Lambda=-5.54742985D-08 EMin= 3.06941744D-03 Quartic linear search produced a step of -0.68748. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52431 0.00000 -0.00003 0.00003 0.00000 2.52431 B4 2.35422 0.00000 -0.00002 0.00002 0.00000 2.35421 B5 6.31507 0.00000 0.00002 -0.00005 -0.00003 6.31503 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52527 0.00000 -0.00002 0.00001 -0.00001 2.52526 B8 2.35423 0.00000 0.00001 -0.00001 0.00000 2.35423 B9 1.91545 0.00000 -0.00001 0.00000 -0.00001 1.91544 A1 1.95062 0.00000 -0.00001 0.00001 0.00000 1.95062 A2 2.00872 0.00000 -0.00003 0.00003 0.00000 2.00873 A3 2.19887 0.00000 -0.00006 0.00006 0.00000 2.19887 A4 1.80204 0.00000 -0.00010 0.00011 0.00001 1.80205 A5 2.80699 0.00000 0.00010 -0.00008 0.00002 2.80701 A6 0.85684 0.00000 0.00002 -0.00002 0.00001 0.85685 A7 1.33998 0.00000 -0.00007 0.00006 -0.00001 1.33997 A8 1.98388 0.00000 -0.00011 0.00010 -0.00001 1.98387 D1 -3.14174 0.00000 0.00020 -0.00003 0.00017 -3.14157 D2 -0.00017 0.00000 0.00025 -0.00010 0.00015 -0.00002 D3 0.00019 -0.00001 0.00021 0.00070 0.00091 0.00110 D4 -3.14182 0.00000 -0.00243 -0.00276 -0.00518 -3.14700 D5 3.14172 0.00000 -0.00010 -0.00087 -0.00097 3.14076 D6 0.00000 0.00000 -0.00072 -0.00120 -0.00192 -0.00192 D7 0.00004 0.00000 0.00034 0.00037 0.00070 0.00074 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005182 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-5.280263D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089269( 1) 3 3 O 1 1.335807( 2) 2 111.762( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -179.999( 18) 0 5 5 O 1 1.245797( 4) 3 125.986( 12) 4 -0.001( 19) 0 6 6 C 5 3.341771( 5) 1 103.250( 13) 3 0.063( 20) 0 7 7 H 6 1.090343( 6) 5 160.830( 14) 1 -180.310( 21) 0 8 8 O 6 1.336308( 7) 5 49.094( 15) 1 179.952( 22) 0 9 9 O 6 1.245805( 8) 5 76.775( 16) 1 -0.110( 23) 0 10 10 H 8 1.013608( 9) 6 113.667( 17) 5 0.042( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089269 3 8 0 1.240603 0.000000 -0.495261 4 1 0 1.295193 0.000017 -1.433674 5 8 0 -1.053588 0.000040 -0.664802 6 6 0 0.034475 -0.003449 -3.824477 7 1 0 0.031270 -0.006360 -4.914811 8 8 0 -1.205361 -0.003099 -3.325953 9 8 0 1.088352 -0.001163 -3.160123 10 1 0 -1.236538 -0.001234 -2.312826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089269 0.000000 3 O 1.335807 2.012419 0.000000 4 H 1.932083 2.835977 0.940000 0.000000 5 O 1.245797 2.046170 2.300447 2.471424 0.000000 6 C 3.824634 4.913868 3.540966 2.702843 3.341771 7 H 4.914915 6.004165 4.582025 3.703493 4.386289 8 O 3.537636 4.576799 3.741065 3.135841 2.665477 9 O 3.342288 4.386553 2.669209 1.738796 3.288546 10 H 2.622631 3.619845 3.072422 2.680032 1.658148 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336308 2.013389 0.000000 9 O 1.245805 2.048507 2.299701 0.000000 10 H 1.974985 2.894424 1.013608 2.474475 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900254 0.195170 -0.000368 2 1 0 -2.984815 0.296330 -0.001318 3 8 0 -1.522349 -1.086066 -0.000348 4 1 0 -0.593061 -1.227570 0.000470 5 8 0 -1.140479 1.182464 0.000602 6 6 0 1.904494 -0.194333 -0.000492 7 1 0 2.990416 -0.292401 -0.002450 8 8 0 1.523267 1.086442 -0.000165 9 8 0 1.145137 -1.181959 0.000865 10 1 0 0.517414 1.211573 0.000827 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399659 2.2822857 1.6409826 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1703507469 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078428 A.U. after 7 cycles Convg = 0.8148D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103595 0.000008568 0.000000903 2 1 0.000101967 -0.000000333 -0.000000245 3 8 -0.003673628 0.000002034 0.063187895 4 1 0.003674992 -0.000000947 -0.063188529 5 8 -0.000000410 -0.000001668 -0.000000611 6 6 0.000009314 -0.000031693 0.000000668 7 1 -0.000003132 0.000025529 -0.000000318 8 8 -0.000002503 0.000002908 -0.000000063 9 8 -0.000002227 -0.000002037 -0.000000979 10 1 -0.000000778 -0.000002362 0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188529 RMS 0.016342709 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000002( 2) 2 0.000000( 10) 4 H 3 0.063295( 3) 1 -0.000001( 11) 2 -0.000001( 18) 0 5 O 1 0.000000( 4) 3 -0.000002( 12) 4 -0.000003( 19) 0 6 C 5 0.000000( 5) 1 -0.000001( 13) 3 0.000000( 20) 0 7 H 6 0.000000( 6) 5 -0.000006( 14) 1 0.000017( 21) 0 8 O 6 0.000003( 7) 5 0.000002( 15) 1 0.000002( 22) 0 9 O 6 -0.000002( 8) 5 -0.000001( 16) 1 0.000005( 23) 0 10 H 8 0.000001( 9) 6 0.000001( 17) 5 -0.000004( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295306 RMS 0.012920101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 6 7 9 10 12 13 14 16 17 18 19 20 21 23 24 25 26 27 11 DE= 5.94D-08 DEPred=-5.28D-08 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.18D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 -1 -1 Eigenvalues --- 0.00306 0.01018 0.02074 0.02740 0.07978 Eigenvalues --- 0.08717 0.13792 0.20930 0.21989 0.24360 Eigenvalues --- 0.25630 0.28284 0.34843 0.34901 0.38660 Eigenvalues --- 0.41786 0.55370 0.61192 0.65136 0.76338 Eigenvalues --- 0.81290 0.88645 1.120911000.00000 RFO step: Lambda=-2.23685862D-07 EMin= 3.05786071D-03 Quartic linear search produced a step of -0.91932. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52431 0.00000 -0.00004 0.00003 -0.00001 2.52430 B4 2.35421 0.00000 -0.00002 0.00003 0.00001 2.35422 B5 6.31503 0.00000 0.00006 -0.00004 0.00002 6.31505 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52526 0.00000 -0.00002 0.00002 0.00000 2.52525 B8 2.35423 0.00000 0.00001 -0.00001 0.00000 2.35423 B9 1.91544 0.00000 0.00000 0.00002 0.00001 1.91546 A1 1.95062 0.00000 -0.00002 0.00003 0.00001 1.95063 A2 2.00873 0.00000 -0.00004 0.00004 0.00000 2.00873 A3 2.19887 0.00000 -0.00007 0.00008 0.00001 2.19888 A4 1.80205 0.00000 -0.00014 0.00015 0.00000 1.80205 A5 2.80701 -0.00001 0.00011 -0.00008 0.00003 2.80704 A6 0.85685 0.00000 0.00003 -0.00002 0.00001 0.85686 A7 1.33997 0.00000 -0.00009 0.00008 -0.00001 1.33996 A8 1.98387 0.00000 -0.00014 0.00013 -0.00001 1.98386 D1 -3.14157 0.00000 0.00011 -0.00023 -0.00012 -3.14169 D2 -0.00002 0.00000 0.00020 -0.00019 0.00001 -0.00001 D3 0.00110 0.00000 -0.00056 -0.00123 -0.00179 -0.00068 D4 -3.14700 0.00002 0.00152 0.00694 0.00846 -3.13854 D5 3.14076 0.00000 0.00076 0.00117 0.00193 3.14269 D6 -0.00192 0.00000 0.00080 0.00258 0.00338 0.00146 D7 0.00074 0.00000 -0.00020 -0.00088 -0.00107 -0.00033 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008460 0.001800 NO RMS Displacement 0.001948 0.001200 NO Predicted change in Energy=-3.167931D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089270( 1) 3 3 O 1 1.335801( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -180.006( 18) 0 5 5 O 1 1.245801( 4) 3 125.987( 12) 4 -0.001( 19) 0 6 6 C 5 3.341780( 5) 1 103.250( 13) 3 -0.039( 20) 0 7 7 H 6 1.090342( 6) 5 160.832( 14) 1 -179.825( 21) 0 8 8 O 6 1.336307( 7) 5 49.094( 15) 1 180.063( 22) 0 9 9 O 6 1.245807( 8) 5 76.774( 16) 1 0.084( 23) 0 10 10 H 8 1.013615( 9) 6 113.667( 17) 5 -0.019( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089270 3 8 0 1.240592 0.000000 -0.495273 4 1 0 1.295174 -0.000083 -1.433687 5 8 0 -1.053604 -0.000086 -0.664784 6 6 0 0.034385 0.001923 -3.824494 7 1 0 0.031188 0.003561 -4.914830 8 8 0 -1.205441 0.002286 -3.325948 9 8 0 1.088274 0.000241 -3.160152 10 1 0 -1.236591 0.001130 -2.312812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089270 0.000000 3 O 1.335801 2.012422 0.000000 4 H 1.932080 2.835981 0.940000 0.000000 5 O 1.245801 2.046164 2.300450 2.471431 0.000000 6 C 3.824649 4.913884 3.540995 2.702878 3.341780 7 H 4.914930 6.004181 4.582047 3.703516 4.386305 8 O 3.537658 4.576815 3.741096 3.135878 2.665493 9 O 3.342289 4.386561 2.669228 1.738818 3.288541 10 H 2.622643 3.619850 3.072439 2.680055 1.658156 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336307 2.013404 0.000000 9 O 1.245807 2.048496 2.299700 0.000000 10 H 1.974984 2.894437 1.013615 2.474466 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900258 0.195175 0.000208 2 1 0 -2.984818 0.296364 0.000754 3 8 0 -1.522373 -1.086061 0.000433 4 1 0 -0.593087 -1.227582 -0.000100 5 8 0 -1.140474 1.182468 -0.000614 6 6 0 1.904504 -0.194341 0.000226 7 1 0 2.990423 -0.292444 0.001316 8 8 0 1.523288 1.086437 0.000366 9 8 0 1.145132 -1.181958 -0.000720 10 1 0 0.517427 1.211568 -0.000294 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399749 2.2822596 1.6409697 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1698218847 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078454 A.U. after 7 cycles Convg = 0.9806D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113487 -0.000013620 0.000001970 2 1 0.000103827 0.000002229 -0.000000766 3 8 -0.003669492 0.000007357 0.063185154 4 1 0.003673627 -0.000007762 -0.063188515 5 8 0.000004099 0.000008428 -0.000000753 6 6 0.000014007 0.000027256 0.000003183 7 1 -0.000006257 -0.000017001 -0.000000698 8 8 -0.000002124 -0.000005777 0.000004030 9 8 -0.000003362 0.000000343 -0.000000297 10 1 -0.000000837 -0.000001452 -0.000003307 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188515 RMS 0.016342315 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000005( 2) 2 -0.000004( 10) 4 H 3 0.063295( 3) 1 -0.000003( 11) 2 0.000004( 18) 0 5 O 1 -0.000006( 4) 3 -0.000011( 12) 4 -0.000008( 19) 0 6 C 5 -0.000002( 5) 1 -0.000008( 13) 3 -0.000008( 20) 0 7 H 6 0.000001( 6) 5 -0.000013( 14) 1 -0.000012( 21) 0 8 O 6 0.000003( 7) 5 0.000003( 15) 1 -0.000013( 22) 0 9 O 6 -0.000003( 8) 5 -0.000004( 16) 1 -0.000001( 23) 0 10 H 8 -0.000003( 9) 6 0.000002( 17) 5 -0.000003( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295213 RMS 0.012920083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 7 9 10 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 11 DE= 3.37D-08 DEPred=-3.17D-08 R=-1.07D+00 Trust test=-1.07D+00 RLast= 7.49D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 -1 Eigenvalues --- 0.00307 0.01021 0.02076 0.02748 0.07973 Eigenvalues --- 0.08710 0.13791 0.20930 0.21959 0.24367 Eigenvalues --- 0.25637 0.28263 0.34842 0.34901 0.38527 Eigenvalues --- 0.41723 0.55357 0.61169 0.65119 0.76366 Eigenvalues --- 0.81294 0.88658 1.122621000.00000 RFO step: Lambda=-4.39646869D-08 EMin= 3.06877593D-03 Quartic linear search produced a step of -0.75304. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52430 0.00001 -0.00002 0.00004 0.00001 2.52431 B4 2.35422 -0.00001 -0.00003 0.00002 -0.00001 2.35421 B5 6.31505 0.00000 0.00003 -0.00004 0.00000 6.31505 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52525 0.00000 -0.00001 0.00002 0.00001 2.52526 B8 2.35423 0.00000 0.00001 -0.00001 -0.00001 2.35423 B9 1.91546 0.00000 -0.00001 0.00000 -0.00001 1.91544 A1 1.95063 0.00000 -0.00002 0.00001 -0.00001 1.95062 A2 2.00873 0.00000 -0.00004 0.00003 -0.00001 2.00873 A3 2.19888 -0.00001 -0.00007 0.00006 -0.00001 2.19887 A4 1.80205 -0.00001 -0.00012 0.00011 -0.00001 1.80204 A5 2.80704 -0.00001 0.00007 -0.00012 -0.00005 2.80699 A6 0.85686 0.00000 0.00002 -0.00003 -0.00001 0.85684 A7 1.33996 0.00000 -0.00007 0.00008 0.00002 1.33998 A8 1.98386 0.00000 -0.00011 0.00013 0.00002 1.98387 D1 -3.14169 0.00000 0.00018 -0.00014 0.00003 -3.14166 D2 -0.00001 -0.00001 0.00016 -0.00026 -0.00010 -0.00011 D3 -0.00068 -0.00001 0.00089 0.00062 0.00151 0.00083 D4 -3.13854 -0.00001 -0.00513 -0.00137 -0.00650 -3.14503 D5 3.14269 -0.00001 -0.00083 -0.00088 -0.00171 3.14098 D6 0.00146 0.00000 -0.00189 -0.00086 -0.00275 -0.00129 D7 -0.00033 0.00000 0.00065 0.00015 0.00080 0.00047 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006498 0.001800 NO RMS Displacement 0.001523 0.001200 NO Predicted change in Energy=-4.592990D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089268( 1) 3 3 O 1 1.335808( 2) 2 111.762( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -180.004( 18) 0 5 5 O 1 1.245797( 4) 3 125.986( 12) 4 -0.006( 19) 0 6 6 C 5 3.341779( 5) 1 103.250( 13) 3 0.047( 20) 0 7 7 H 6 1.090343( 6) 5 160.829( 14) 1 -180.197( 21) 0 8 8 O 6 1.336310( 7) 5 49.093( 15) 1 179.965( 22) 0 9 9 O 6 1.245803( 8) 5 76.775( 16) 1 -0.074( 23) 0 10 10 H 8 1.013608( 9) 6 113.668( 17) 5 0.027( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089268 3 8 0 1.240605 0.000000 -0.495260 4 1 0 1.295194 -0.000055 -1.433674 5 8 0 -1.053587 0.000047 -0.664804 6 6 0 0.034500 -0.002527 -3.824479 7 1 0 0.031282 -0.004473 -4.914815 8 8 0 -1.205337 -0.002254 -3.325954 9 8 0 1.088378 -0.001005 -3.160125 10 1 0 -1.236523 -0.000955 -2.312826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 O 1.335808 2.012419 0.000000 4 H 1.932084 2.835977 0.940000 0.000000 5 O 1.245797 2.046171 2.300448 2.471423 0.000000 6 C 3.824635 4.913869 3.540959 2.702833 3.341779 7 H 4.914917 6.004167 4.582025 3.703490 4.386292 8 O 3.537628 4.576793 3.741051 3.135823 2.665474 9 O 3.342299 4.386561 2.669210 1.738795 3.288563 10 H 2.622623 3.619839 3.072411 2.680019 1.658145 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336310 2.013384 0.000000 9 O 1.245803 2.048512 2.299702 0.000000 10 H 1.974993 2.894424 1.013608 2.474486 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900256 0.195162 -0.000271 2 1 0 -2.984818 0.296310 -0.000979 3 8 0 -1.522337 -1.086072 -0.000205 4 1 0 -0.593047 -1.227566 0.000338 5 8 0 -1.140490 1.182463 0.000424 6 6 0 1.904495 -0.194326 -0.000322 7 1 0 2.990421 -0.292368 -0.001559 8 8 0 1.523254 1.086447 -0.000118 9 8 0 1.145150 -1.181959 0.000552 10 1 0 0.517399 1.211576 0.000530 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399482 2.2822880 1.6409822 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1702872673 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078462 A.U. after 7 cycles Convg = 0.9142D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102412 0.000008672 0.000000429 2 1 0.000101881 0.000000141 -0.000000081 3 8 -0.003675017 0.000002743 0.063188418 4 1 0.003675507 -0.000003899 -0.063188665 5 8 -0.000000248 -0.000003698 -0.000000432 6 6 0.000005289 -0.000018338 0.000000665 7 1 -0.000001673 0.000015392 -0.000000146 8 8 -0.000001631 0.000001457 -0.000000142 9 8 -0.000001498 -0.000001580 -0.000000733 10 1 -0.000000199 -0.000000892 0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188665 RMS 0.016342807 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000001( 2) 2 0.000000( 10) 4 H 3 0.063295( 3) 1 0.000000( 11) 2 0.000000( 18) 0 5 O 1 0.000000( 4) 3 0.000000( 12) 4 -0.000001( 19) 0 6 C 5 0.000000( 5) 1 0.000000( 13) 3 -0.000003( 20) 0 7 H 6 0.000000( 6) 5 -0.000003( 14) 1 0.000010( 21) 0 8 O 6 0.000002( 7) 5 0.000001( 15) 1 0.000002( 22) 0 9 O 6 -0.000002( 8) 5 0.000000( 16) 1 0.000004( 23) 0 10 H 8 0.000001( 9) 6 0.000000( 17) 5 -0.000002( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295472 RMS 0.012920134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 6 7 9 10 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 11 DE= 2.54D-08 DEPred=-4.59D-10 R=-5.53D+01 Trust test=-5.53D+01 RLast= 9.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 Eigenvalues --- 0.00307 0.01022 0.02077 0.02764 0.07968 Eigenvalues --- 0.08704 0.13791 0.20931 0.21922 0.24382 Eigenvalues --- 0.25643 0.28251 0.34841 0.34901 0.38355 Eigenvalues --- 0.41655 0.55345 0.61143 0.65102 0.76393 Eigenvalues --- 0.81299 0.88673 1.124401000.00000 RFO step: Lambda=-2.23698761D-07 EMin= 3.06869753D-03 Quartic linear search produced a step of -0.82228. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00001 0.00000 2.05842 B2 2.52431 0.00000 -0.00004 -0.00001 -0.00004 2.52427 B4 2.35421 0.00000 -0.00002 0.00004 0.00002 2.35423 B5 6.31505 0.00000 0.00004 -0.00003 0.00001 6.31506 B6 2.06045 0.00000 0.00000 -0.00001 -0.00001 2.06044 B7 2.52526 0.00000 -0.00002 0.00002 0.00000 2.52526 B8 2.35423 0.00000 0.00001 0.00000 0.00001 2.35424 B9 1.91544 0.00000 0.00000 0.00002 0.00002 1.91546 A1 1.95062 0.00000 -0.00002 0.00004 0.00002 1.95064 A2 2.00873 0.00000 -0.00003 0.00005 0.00001 2.00874 A3 2.19887 0.00000 -0.00007 0.00008 0.00001 2.19889 A4 1.80204 0.00000 -0.00012 0.00013 0.00001 1.80205 A5 2.80699 0.00000 0.00011 0.00004 0.00015 2.80715 A6 0.85684 0.00000 0.00003 0.00004 0.00007 0.85691 A7 1.33998 0.00000 -0.00009 0.00000 -0.00009 1.33989 A8 1.98387 0.00000 -0.00014 0.00005 -0.00009 1.98379 D1 -3.14166 0.00000 0.00017 0.00054 0.00071 -3.14095 D2 -0.00011 0.00000 0.00025 0.00085 0.00110 0.00099 D3 0.00083 0.00000 -0.00027 -0.00215 -0.00242 -0.00159 D4 -3.14503 0.00001 -0.00025 0.00176 0.00151 -3.14352 D5 3.14098 0.00000 0.00050 0.00339 0.00388 3.14486 D6 -0.00129 0.00000 0.00020 0.00300 0.00320 0.00190 D7 0.00047 0.00000 0.00005 -0.00017 -0.00012 0.00034 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003884 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-9.200055D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089271( 1) 3 3 O 1 1.335785( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -179.963( 18) 0 5 5 O 1 1.245805( 4) 3 125.987( 12) 4 0.057( 19) 0 6 6 C 5 3.341785( 5) 1 103.250( 13) 3 -0.091( 20) 0 7 7 H 6 1.090340( 6) 5 160.838( 14) 1 -180.111( 21) 0 8 8 O 6 1.336308( 7) 5 49.098( 15) 1 180.187( 22) 0 9 9 O 6 1.245809( 8) 5 76.770( 16) 1 0.109( 23) 0 10 10 H 8 1.013618( 9) 6 113.663( 17) 5 0.020( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089271 3 8 0 1.240574 0.000000 -0.495276 4 1 0 1.295155 0.000548 -1.433690 5 8 0 -1.053617 -0.000353 -0.664772 6 6 0 0.034340 0.003946 -3.824496 7 1 0 0.031244 0.004368 -4.914832 8 8 0 -1.205509 0.005520 -3.326005 9 8 0 1.088191 0.001992 -3.160091 10 1 0 -1.236634 0.003790 -2.312866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089271 0.000000 3 O 1.335785 2.012414 0.000000 4 H 1.932070 2.835976 0.940000 0.000000 5 O 1.245805 2.046161 2.300443 2.471430 0.000000 6 C 3.824653 4.913889 3.541006 2.702892 3.341785 7 H 4.914933 6.004186 4.582027 3.703490 4.386337 8 O 3.537738 4.576892 3.741173 3.135953 2.665570 9 O 3.342206 4.386484 2.669169 1.738763 3.288459 10 H 2.622714 3.619919 3.072492 2.680097 1.658230 6 7 8 9 10 6 C 0.000000 7 H 1.090340 0.000000 8 O 1.336308 2.013437 0.000000 9 O 1.245809 2.048477 2.299695 0.000000 10 H 1.974943 2.894433 1.013618 2.474390 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900255 0.195204 0.000382 2 1 0 -2.984812 0.296431 0.001672 3 8 0 -1.522409 -1.086027 0.000595 4 1 0 -0.593129 -1.227579 0.000067 5 8 0 -1.140448 1.182484 -0.001437 6 6 0 1.904502 -0.194397 -0.000177 7 1 0 2.990407 -0.292640 -0.001049 8 8 0 1.523389 1.086412 0.001187 9 8 0 1.145035 -1.181945 -0.000666 10 1 0 0.517525 1.211553 0.000637 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8400693 2.2822383 1.6409667 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1699154979 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078355 A.U. after 8 cycles Convg = 0.5250D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128493 -0.000052276 0.000005974 2 1 0.000104197 -0.000001859 -0.000001290 3 8 -0.003657452 0.000001508 0.063181886 4 1 0.003672035 0.000019470 -0.063187866 5 8 0.000006899 0.000050219 -0.000003568 6 6 0.000023079 -0.000023166 0.000004960 7 1 -0.000012350 0.000022800 -0.000001214 8 8 0.000002830 -0.000016983 0.000009218 9 8 -0.000004821 0.000003391 -0.000004237 10 1 -0.000005923 -0.000003105 -0.000003864 ------------------------------------------------------------------- Cartesian Forces: Max 0.063187866 RMS 0.016341719 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000016( 2) 2 -0.000004( 10) 4 H 3 0.063294( 3) 1 -0.000006( 11) 2 -0.000004( 18) 0 5 O 1 -0.000009( 4) 3 -0.000011( 12) 4 -0.000024( 19) 0 6 C 5 -0.000004( 5) 1 -0.000001( 13) 3 0.000019( 20) 0 7 H 6 0.000001( 6) 5 -0.000025( 14) 1 0.000015( 21) 0 8 O 6 0.000005( 7) 5 0.000002( 15) 1 -0.000037( 22) 0 9 O 6 -0.000006( 8) 5 0.000002( 16) 1 -0.000008( 23) 0 10 H 8 -0.000004( 9) 6 0.000012( 17) 5 -0.000005( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063294473 RMS 0.012919937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 7 9 10 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 30 11 DE= 1.33D-07 DEPred=-9.20D-08 R=-1.44D+00 Trust test=-1.44D+00 RLast= 5.30D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 -1 Eigenvalues --- 0.00305 0.01016 0.02077 0.02761 0.07966 Eigenvalues --- 0.08709 0.13785 0.20932 0.21898 0.24386 Eigenvalues --- 0.25652 0.28238 0.34840 0.34901 0.38287 Eigenvalues --- 0.41623 0.55330 0.61128 0.65093 0.76411 Eigenvalues --- 0.81302 0.88682 1.125441000.00000 RFO step: Lambda=-8.49207236D-08 EMin= 3.05246104D-03 Quartic linear search produced a step of -0.91795. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 -0.00001 0.00000 -0.00001 2.05842 B2 2.52427 0.00002 0.00000 0.00005 0.00005 2.52432 B4 2.35423 -0.00001 -0.00004 0.00002 -0.00002 2.35421 B5 6.31506 0.00000 0.00003 -0.00003 0.00001 6.31506 B6 2.06044 0.00000 0.00000 0.00000 0.00001 2.06045 B7 2.52526 0.00000 -0.00002 0.00003 0.00001 2.52526 B8 2.35424 -0.00001 0.00000 -0.00002 -0.00001 2.35423 B9 1.91546 0.00000 -0.00002 0.00000 -0.00002 1.91544 A1 1.95064 0.00000 -0.00004 0.00002 -0.00002 1.95062 A2 2.00874 -0.00001 -0.00005 0.00003 -0.00002 2.00872 A3 2.19889 -0.00001 -0.00009 0.00007 -0.00002 2.19887 A4 1.80205 0.00000 -0.00015 0.00014 -0.00001 1.80204 A5 2.80715 -0.00003 -0.00001 -0.00015 -0.00016 2.80698 A6 0.85691 0.00000 -0.00003 -0.00004 -0.00008 0.85684 A7 1.33989 0.00000 -0.00002 0.00011 0.00009 1.33998 A8 1.98379 0.00001 -0.00007 0.00016 0.00009 1.98388 D1 -3.14095 0.00000 -0.00046 -0.00032 -0.00079 -3.14174 D2 0.00099 -0.00002 -0.00073 -0.00047 -0.00120 -0.00021 D3 -0.00159 0.00002 0.00192 0.00023 0.00215 0.00055 D4 -3.14352 0.00002 -0.00167 0.00243 0.00076 -3.14276 D5 3.14486 -0.00004 -0.00301 -0.00072 -0.00373 3.14113 D6 0.00190 -0.00001 -0.00271 0.00016 -0.00255 -0.00065 D7 0.00034 -0.00001 0.00017 -0.00034 -0.00018 0.00017 B3 1.77634 0.06329 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003727 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-1.105456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089268( 1) 3 3 O 1 1.335811( 2) 2 111.762( 10) 4 4 H 3 0.940000( 3) 1 115.091( 11) 2 -180.008( 18) 0 5 5 O 1 1.245796( 4) 3 125.986( 12) 4 -0.012( 19) 0 6 6 C 5 3.341788( 5) 1 103.249( 13) 3 0.032( 20) 0 7 7 H 6 1.090343( 6) 5 160.828( 14) 1 -180.067( 21) 0 8 8 O 6 1.336311( 7) 5 49.093( 15) 1 179.974( 22) 0 9 9 O 6 1.245803( 8) 5 76.775( 16) 1 -0.037( 23) 0 10 10 H 8 1.013608( 9) 6 113.668( 17) 5 0.010( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089268 3 8 0 1.240608 0.000000 -0.495260 4 1 0 1.295194 -0.000124 -1.433673 5 8 0 -1.053585 0.000059 -0.664805 6 6 0 0.034520 -0.001584 -3.824484 7 1 0 0.031295 -0.002451 -4.914822 8 8 0 -1.205319 -0.001452 -3.325959 9 8 0 1.088397 -0.000857 -3.160130 10 1 0 -1.236510 -0.000732 -2.312831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 O 1.335811 2.012420 0.000000 4 H 1.932084 2.835976 0.940000 0.000000 5 O 1.245796 2.046171 2.300449 2.471421 0.000000 6 C 3.824640 4.913874 3.540958 2.702828 3.341788 7 H 4.914923 6.004173 4.582028 3.703491 4.386299 8 O 3.537626 4.576792 3.741045 3.135811 2.665476 9 O 3.342309 4.386570 2.669214 1.738798 3.288577 10 H 2.622622 3.619839 3.072406 2.680008 1.658146 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336311 2.013381 0.000000 9 O 1.245803 2.048515 2.299703 0.000000 10 H 1.974997 2.894425 1.013608 2.474492 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900260 0.195156 -0.000170 2 1 0 -2.984822 0.296295 -0.000634 3 8 0 -1.522330 -1.086077 -0.000068 4 1 0 -0.593039 -1.227560 0.000203 5 8 0 -1.140500 1.182462 0.000264 6 6 0 1.904498 -0.194320 -0.000128 7 1 0 2.990426 -0.292347 -0.000530 8 8 0 1.523246 1.086451 -0.000100 9 8 0 1.145161 -1.181959 0.000224 10 1 0 0.517391 1.211577 0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399361 2.2822839 1.6409790 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1701287579 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078482 A.U. after 8 cycles Convg = 0.5600D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100545 0.000009384 0.000000062 2 1 0.000101822 0.000000485 0.000000082 3 8 -0.003676818 0.000003488 0.063188802 4 1 0.003675986 -0.000007497 -0.063188733 5 8 -0.000000435 -0.000006500 -0.000000661 6 6 0.000002870 -0.000001405 0.000000722 7 1 -0.000000892 0.000002647 0.000000010 8 8 -0.000001229 0.000000761 -0.000000133 9 8 -0.000000941 -0.000001194 -0.000000393 10 1 0.000000181 -0.000000169 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188802 RMS 0.016342881 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 -0.000001( 2) 2 0.000000( 10) 4 H 3 0.063296( 3) 1 0.000001( 11) 2 0.000001( 18) 0 5 O 1 0.000000( 4) 3 0.000000( 12) 4 0.000000( 19) 0 6 C 5 0.000000( 5) 1 0.000000( 13) 3 -0.000008( 20) 0 7 H 6 0.000000( 6) 5 -0.000002( 14) 1 0.000002( 21) 0 8 O 6 0.000001( 7) 5 0.000000( 15) 1 0.000001( 22) 0 9 O 6 -0.000001( 8) 5 0.000000( 16) 1 0.000003( 23) 0 10 H 8 0.000000( 9) 6 0.000000( 17) 5 0.000000( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295567 RMS 0.012920154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 30 31 11 DE= 5.82D-09 DEPred=-1.11D-07 R=-5.26D-02 Trust test=-5.26D-02 RLast= 2.74D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 Eigenvalues --- 0.00303 0.01011 0.02077 0.02752 0.07962 Eigenvalues --- 0.08706 0.13789 0.20933 0.21864 0.24397 Eigenvalues --- 0.25660 0.28221 0.34839 0.34902 0.38190 Eigenvalues --- 0.41585 0.55314 0.61108 0.65080 0.76434 Eigenvalues --- 0.81306 0.88693 1.126781000.00000 RFO step: Lambda=-6.97492217D-08 EMin= 3.02637846D-03 Quartic linear search produced a step of -0.71151. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52432 0.00000 -0.00004 0.00002 -0.00002 2.52430 B4 2.35421 0.00000 -0.00002 0.00002 0.00000 2.35422 B5 6.31506 0.00000 0.00002 -0.00007 -0.00005 6.31501 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52526 0.00000 -0.00002 0.00001 -0.00001 2.52525 B8 2.35423 0.00000 0.00001 -0.00001 0.00001 2.35423 B9 1.91544 0.00000 0.00000 0.00001 0.00000 1.91544 A1 1.95062 0.00000 -0.00001 0.00002 0.00001 1.95063 A2 2.00872 0.00000 -0.00003 0.00004 0.00001 2.00873 A3 2.19887 0.00000 -0.00006 0.00006 0.00000 2.19888 A4 1.80204 0.00000 -0.00011 0.00012 0.00001 1.80205 A5 2.80698 0.00000 0.00011 -0.00006 0.00005 2.80703 A6 0.85684 0.00000 0.00003 -0.00001 0.00002 0.85686 A7 1.33998 0.00000 -0.00008 0.00006 -0.00002 1.33996 A8 1.98388 0.00000 -0.00012 0.00010 -0.00003 1.98385 D1 -3.14174 0.00000 0.00020 0.00005 0.00025 -3.14149 D2 -0.00021 0.00000 0.00029 0.00003 0.00031 0.00011 D3 0.00055 -0.00001 -0.00004 0.00053 0.00049 0.00105 D4 -3.14276 0.00000 -0.00184 -0.00353 -0.00537 -3.14813 D5 3.14113 0.00000 0.00032 -0.00039 -0.00007 3.14106 D6 -0.00065 0.00000 -0.00029 -0.00103 -0.00132 -0.00196 D7 0.00017 0.00000 0.00026 0.00048 0.00074 0.00091 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.005368 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-7.361899D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089269( 1) 3 3 O 1 1.335802( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -179.994( 18) 0 5 5 O 1 1.245798( 4) 3 125.986( 12) 4 0.006( 19) 0 6 6 C 5 3.341762( 5) 1 103.250( 13) 3 0.060( 20) 0 7 7 H 6 1.090342( 6) 5 160.831( 14) 1 -180.375( 21) 0 8 8 O 6 1.336306( 7) 5 49.094( 15) 1 179.970( 22) 0 9 9 O 6 1.245806( 8) 5 76.774( 16) 1 -0.113( 23) 0 10 10 H 8 1.013609( 9) 6 113.666( 17) 5 0.052( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089269 3 8 0 1.240597 0.000000 -0.495264 4 1 0 1.295187 0.000087 -1.433678 5 8 0 -1.053594 -0.000006 -0.664796 6 6 0 0.034430 -0.003422 -3.824474 7 1 0 0.031236 -0.006731 -4.914806 8 8 0 -1.205402 -0.002824 -3.325945 9 8 0 1.088311 -0.001035 -3.160122 10 1 0 -1.236563 -0.000905 -2.312817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089269 0.000000 3 O 1.335802 2.012419 0.000000 4 H 1.932082 2.835978 0.940000 0.000000 5 O 1.245798 2.046168 2.300446 2.471427 0.000000 6 C 3.824630 4.913865 3.540972 2.702855 3.341762 7 H 4.914910 6.004160 4.582024 3.703495 4.386284 8 O 3.537642 4.576803 3.741079 3.135862 2.665477 9 O 3.342274 4.386542 2.669206 1.738795 3.288527 10 H 2.622635 3.619845 3.072429 2.680046 1.658147 6 7 8 9 10 6 C 0.000000 7 H 1.090342 0.000000 8 O 1.336306 2.013397 0.000000 9 O 1.245806 2.048501 2.299699 0.000000 10 H 1.974978 2.894425 1.013609 2.474463 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900251 0.195178 -0.000369 2 1 0 -2.984811 0.296356 -0.001283 3 8 0 -1.522361 -1.086059 -0.000330 4 1 0 -0.593076 -1.227578 0.000528 5 8 0 -1.140465 1.182467 0.000503 6 6 0 1.904492 -0.194343 -0.000591 7 1 0 2.990410 -0.292438 -0.002984 8 8 0 1.523281 1.086436 -0.000035 9 8 0 1.145121 -1.181958 0.000919 10 1 0 0.517426 1.211567 0.001042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399845 2.2822865 1.6409845 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1704711834 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078401 A.U. after 7 cycles Convg = 0.5673D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108277 0.000002404 0.000001657 2 1 0.000102486 -0.000000369 -0.000000570 3 8 -0.003670399 0.000002356 0.063186895 4 1 0.003674141 0.000002183 -0.063188493 5 8 0.000000916 0.000005032 -0.000000333 6 6 0.000012584 -0.000040993 0.000000898 7 1 -0.000004788 0.000033147 -0.000000592 8 8 -0.000002401 0.000001455 0.000000881 9 8 -0.000002694 -0.000001962 -0.000001085 10 1 -0.000001568 -0.000003253 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188493 RMS 0.016342548 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000004( 2) 2 -0.000001( 10) 4 H 3 0.063295( 3) 1 -0.000003( 11) 2 -0.000001( 18) 0 5 O 1 -0.000002( 4) 3 -0.000004( 12) 4 -0.000005( 19) 0 6 C 5 0.000000( 5) 1 -0.000003( 13) 3 0.000005( 20) 0 7 H 6 0.000001( 6) 5 -0.000009( 14) 1 0.000022( 21) 0 8 O 6 0.000004( 7) 5 0.000003( 15) 1 -0.000002( 22) 0 9 O 6 -0.000003( 8) 5 -0.000001( 16) 1 0.000004( 23) 0 10 H 8 0.000001( 9) 6 0.000003( 17) 5 -0.000006( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295221 RMS 0.012920084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 9 10 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 30 31 32 11 DE= 8.71D-08 DEPred=-7.36D-08 R=-1.18D+00 Trust test=-1.18D+00 RLast= 3.07D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 Eigenvalues --- 0.00304 0.01007 0.02076 0.02735 0.07955 Eigenvalues --- 0.08701 0.13794 0.20935 0.21826 0.24412 Eigenvalues --- 0.25667 0.28200 0.34839 0.34902 0.38096 Eigenvalues --- 0.41548 0.55297 0.61086 0.65066 0.76460 Eigenvalues --- 0.81309 0.88706 1.128161000.00000 RFO step: Lambda=-1.32609811D-07 EMin= 3.04078399D-03 Quartic linear search produced a step of -0.97092. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52430 0.00000 -0.00003 0.00004 0.00001 2.52431 B4 2.35422 0.00000 -0.00003 0.00003 0.00000 2.35422 B5 6.31501 0.00000 0.00008 -0.00004 0.00004 6.31506 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52525 0.00000 -0.00002 0.00002 0.00001 2.52526 B8 2.35423 0.00000 0.00001 -0.00001 0.00000 2.35423 B9 1.91544 0.00000 -0.00001 0.00001 0.00000 1.91545 A1 1.95063 0.00000 -0.00002 0.00002 0.00000 1.95063 A2 2.00873 0.00000 -0.00005 0.00004 0.00000 2.00873 A3 2.19888 0.00000 -0.00008 0.00008 0.00000 2.19888 A4 1.80205 0.00000 -0.00016 0.00015 -0.00001 1.80205 A5 2.80703 -0.00001 0.00010 -0.00012 -0.00002 2.80701 A6 0.85686 0.00000 0.00002 -0.00003 -0.00001 0.85684 A7 1.33996 0.00000 -0.00009 0.00010 0.00001 1.33997 A8 1.98385 0.00000 -0.00014 0.00016 0.00002 1.98387 D1 -3.14149 0.00000 0.00003 -0.00022 -0.00019 -3.14168 D2 0.00011 0.00000 0.00009 -0.00027 -0.00018 -0.00007 D3 0.00105 0.00000 -0.00053 -0.00062 -0.00116 -0.00011 D4 -3.14813 0.00002 0.00271 0.00475 0.00746 -3.14067 D5 3.14106 0.00000 0.00050 0.00032 0.00082 3.14188 D6 -0.00196 0.00000 0.00089 0.00147 0.00236 0.00039 D7 0.00091 -0.00001 -0.00037 -0.00063 -0.00100 -0.00009 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007456 0.001800 NO RMS Displacement 0.001636 0.001200 NO Predicted change in Energy=-7.563199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089269( 1) 3 3 O 1 1.335806( 2) 2 111.763( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -180.005( 18) 0 5 5 O 1 1.245798( 4) 3 125.986( 12) 4 -0.004( 19) 0 6 6 C 5 3.341783( 5) 1 103.250( 13) 3 -0.006( 20) 0 7 7 H 6 1.090343( 6) 5 160.830( 14) 1 -179.947( 21) 0 8 8 O 6 1.336309( 7) 5 49.094( 15) 1 180.017( 22) 0 9 9 O 6 1.245804( 8) 5 76.775( 16) 1 0.022( 23) 0 10 10 H 8 1.013612( 9) 6 113.667( 17) 5 -0.005( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089269 3 8 0 1.240600 0.000000 -0.495266 4 1 0 1.295186 -0.000075 -1.433680 5 8 0 -1.053594 -0.000017 -0.664795 6 6 0 0.034458 0.000298 -3.824488 7 1 0 0.031241 0.000710 -4.914826 8 8 0 -1.205374 0.000473 -3.325951 9 8 0 1.088342 -0.000160 -3.160141 10 1 0 -1.236545 0.000221 -2.312819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089269 0.000000 3 O 1.335806 2.012421 0.000000 4 H 1.932083 2.835979 0.940000 0.000000 5 O 1.245798 2.046168 2.300450 2.471428 0.000000 6 C 3.824643 4.913878 3.540974 2.702850 3.341783 7 H 4.914925 6.004176 4.582036 3.703503 4.386300 8 O 3.537637 4.576799 3.741065 3.135840 2.665480 9 O 3.342302 4.386568 2.669221 1.738808 3.288563 10 H 2.622627 3.619840 3.072417 2.680028 1.658147 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336309 2.013390 0.000000 9 O 1.245804 2.048507 2.299702 0.000000 10 H 1.974992 2.894430 1.013612 2.474481 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900259 0.195163 0.000033 2 1 0 -2.984820 0.296324 0.000113 3 8 0 -1.522348 -1.086071 0.000152 4 1 0 -0.593060 -1.227572 0.000015 5 8 0 -1.140489 1.182465 -0.000164 6 6 0 1.904501 -0.194328 0.000055 7 1 0 2.990425 -0.292385 0.000387 8 8 0 1.523262 1.086446 0.000112 9 8 0 1.145150 -1.181959 -0.000222 10 1 0 0.517403 1.211572 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399517 2.2822747 1.6409755 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1700197066 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078480 A.U. after 7 cycles Convg = 0.6975D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106643 -0.000002700 0.000000915 2 1 0.000102758 0.000001168 -0.000000372 3 8 -0.003673326 0.000004053 0.063187159 4 1 0.003674853 -0.000005406 -0.063188636 5 8 0.000001763 0.000001259 -0.000000530 6 6 0.000007628 0.000011260 0.000001697 7 1 -0.000003142 -0.000006393 -0.000000316 8 8 -0.000001646 -0.000002249 0.000001595 9 8 -0.000001952 -0.000000475 -0.000000227 10 1 -0.000000294 -0.000000517 -0.000001284 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188636 RMS 0.016342624 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000002( 2) 2 -0.000002( 10) 4 H 3 0.063295( 3) 1 -0.000001( 11) 2 0.000002( 18) 0 5 O 1 -0.000002( 4) 3 -0.000005( 12) 4 -0.000003( 19) 0 6 C 5 -0.000001( 5) 1 -0.000004( 13) 3 -0.000005( 20) 0 7 H 6 0.000000( 6) 5 -0.000006( 14) 1 -0.000004( 21) 0 8 O 6 0.000002( 7) 5 0.000002( 15) 1 -0.000005( 22) 0 9 O 6 -0.000002( 8) 5 -0.000002( 16) 1 0.000001( 23) 0 10 H 8 -0.000001( 9) 6 0.000001( 17) 5 -0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295405 RMS 0.012920121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 30 31 32 33 11 DE= 7.87D-09 DEPred=-7.56D-08 R=-1.04D-01 Trust test=-1.04D-01 RLast= 4.99D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 Eigenvalues --- 0.00303 0.01007 0.02077 0.02731 0.07948 Eigenvalues --- 0.08700 0.13802 0.20936 0.21795 0.24421 Eigenvalues --- 0.25674 0.28178 0.34837 0.34903 0.37977 Eigenvalues --- 0.41509 0.55280 0.61074 0.65057 0.76481 Eigenvalues --- 0.81313 0.88716 1.129411000.00000 RFO step: Lambda=-4.46705908D-08 EMin= 3.02992696D-03 Quartic linear search produced a step of -0.68632. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52431 0.00000 -0.00003 0.00003 0.00000 2.52431 B4 2.35422 0.00000 -0.00002 0.00002 0.00000 2.35422 B5 6.31506 0.00000 0.00003 -0.00004 -0.00002 6.31504 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52526 0.00000 -0.00002 0.00002 0.00000 2.52526 B8 2.35423 0.00000 0.00001 -0.00001 0.00000 2.35423 B9 1.91545 0.00000 -0.00001 0.00000 -0.00001 1.91544 A1 1.95063 0.00000 -0.00002 0.00001 0.00000 1.95062 A2 2.00873 0.00000 -0.00003 0.00003 0.00000 2.00873 A3 2.19888 0.00000 -0.00006 0.00005 0.00000 2.19887 A4 1.80205 0.00000 -0.00011 0.00011 0.00000 1.80205 A5 2.80701 -0.00001 0.00009 -0.00009 -0.00001 2.80700 A6 0.85684 0.00000 0.00002 -0.00002 0.00000 0.85684 A7 1.33997 0.00000 -0.00007 0.00007 0.00000 1.33998 A8 1.98387 0.00000 -0.00011 0.00011 0.00000 1.98387 D1 -3.14168 0.00000 0.00016 -0.00010 0.00005 -3.14163 D2 -0.00007 0.00000 0.00018 -0.00019 -0.00001 -0.00008 D3 -0.00011 -0.00001 0.00042 0.00066 0.00107 0.00096 D4 -3.14067 0.00000 -0.00320 -0.00214 -0.00534 -3.14602 D5 3.14188 0.00000 -0.00021 -0.00078 -0.00099 3.14090 D6 0.00039 0.00000 -0.00099 -0.00099 -0.00198 -0.00159 D7 -0.00009 0.00000 0.00042 0.00027 0.00069 0.00060 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005343 0.001800 NO RMS Displacement 0.001209 0.001200 NO Predicted change in Energy=-3.384944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089269( 1) 3 3 O 1 1.335807( 2) 2 111.762( 10) 4 4 H 3 0.940000( 3) 1 115.092( 11) 2 -180.002( 18) 0 5 5 O 1 1.245797( 4) 3 125.986( 12) 4 -0.004( 19) 0 6 6 C 5 3.341775( 5) 1 103.250( 13) 3 0.055( 20) 0 7 7 H 6 1.090343( 6) 5 160.829( 14) 1 -180.254( 21) 0 8 8 O 6 1.336310( 7) 5 49.094( 15) 1 179.960( 22) 0 9 9 O 6 1.245804( 8) 5 76.775( 16) 1 -0.091( 23) 0 10 10 H 8 1.013609( 9) 6 113.667( 17) 5 0.035( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089269 3 8 0 1.240603 0.000000 -0.495261 4 1 0 1.295193 -0.000030 -1.433675 5 8 0 -1.053589 0.000042 -0.664802 6 6 0 0.034485 -0.002984 -3.824477 7 1 0 0.031269 -0.005412 -4.914813 8 8 0 -1.205351 -0.002642 -3.325950 9 8 0 1.088364 -0.001104 -3.160126 10 1 0 -1.236531 -0.001071 -2.312823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089269 0.000000 3 O 1.335807 2.012419 0.000000 4 H 1.932084 2.835977 0.940000 0.000000 5 O 1.245797 2.046170 2.300448 2.471425 0.000000 6 C 3.824634 4.913868 3.540962 2.702837 3.341775 7 H 4.914915 6.004165 4.582025 3.703492 4.386290 8 O 3.537630 4.576793 3.741056 3.135830 2.665474 9 O 3.342295 4.386558 2.669210 1.738796 3.288557 10 H 2.622624 3.619839 3.072413 2.680024 1.658144 6 7 8 9 10 6 C 0.000000 7 H 1.090343 0.000000 8 O 1.336310 2.013385 0.000000 9 O 1.245804 2.048510 2.299702 0.000000 10 H 1.974990 2.894424 1.013609 2.474482 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900255 0.195164 -0.000320 2 1 0 -2.984816 0.296318 -0.001147 3 8 0 -1.522341 -1.086070 -0.000263 4 1 0 -0.593053 -1.227569 0.000406 5 8 0 -1.140486 1.182464 0.000498 6 6 0 1.904495 -0.194328 -0.000408 7 1 0 2.990419 -0.292379 -0.002008 8 8 0 1.523258 1.086445 -0.000127 9 8 0 1.145146 -1.181959 0.000696 10 1 0 0.517403 1.211574 0.000684 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8399535 2.2822879 1.6409827 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.1703188650 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.405078447 A.U. after 7 cycles Convg = 0.5810D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103697 0.000008530 0.000000642 2 1 0.000102043 0.000000036 -0.000000179 3 8 -0.003674081 0.000002708 0.063188085 4 1 0.003675220 -0.000002801 -0.063188622 5 8 0.000000079 -0.000002574 -0.000000335 6 6 0.000006121 -0.000024860 0.000000600 7 1 -0.000002069 0.000020528 -0.000000240 8 8 -0.000001594 0.000001826 0.000000120 9 8 -0.000001567 -0.000001903 -0.000000675 10 1 -0.000000455 -0.000001490 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.063188622 RMS 0.016342750 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000001( 2) 2 0.000000( 10) 4 H 3 0.063295( 3) 1 -0.000001( 11) 2 0.000000( 18) 0 5 O 1 0.000000( 4) 3 -0.000001( 12) 4 -0.000001( 19) 0 6 C 5 0.000000( 5) 1 -0.000001( 13) 3 -0.000001( 20) 0 7 H 6 0.000000( 6) 5 -0.000004( 14) 1 0.000014( 21) 0 8 O 6 0.000002( 7) 5 0.000001( 15) 1 0.000001( 22) 0 9 O 6 -0.000002( 8) 5 -0.000001( 16) 1 0.000004( 23) 0 10 H 8 0.000001( 9) 6 0.000001( 17) 5 -0.000003( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.063295412 RMS 0.012920122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 34 on scan point 3 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 30 31 32 33 34 11 DE= 4.04D-08 DEPred=-3.38D-08 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.28D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ITU= -1 -1 -1 0 0 Eigenvalues --- 0.00304 0.01012 0.02079 0.02732 0.07931 Eigenvalues --- 0.08693 0.13798 0.20937 0.21758 0.24439 Eigenvalues --- 0.25674 0.28154 0.34836 0.34903 0.37875 Eigenvalues --- 0.41471 0.55257 0.61058 0.65041 0.76509 Eigenvalues --- 0.81316 0.88727 1.130681000.00000 RFO step: Lambda=-4.55997327D-07 EMin= 3.03713277D-03 Quartic linear search produced a step of -0.87277. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 B2 2.52431 0.00000 -0.00004 0.00002 -0.00002 2.52429 B4 2.35422 0.00000 -0.00002 0.00003 0.00001 2.35422 B5 6.31504 0.00000 0.00005 -0.00001 0.00003 6.31507 B6 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 B7 2.52526 0.00000 -0.00002 0.00001 -0.00001 2.52525 B8 2.35423 0.00000 0.00001 0.00000 0.00001 2.35424 B9 1.91544 0.00000 -0.00001 0.00002 0.00001 1.91546 A1 1.95062 0.00000 -0.00002 0.00003 0.00001 1.95063 A2 2.00873 0.00000 -0.00004 0.00004 0.00001 2.00873 A3 2.19887 0.00000 -0.00007 0.00008 0.00001 2.19888 A4 1.80205 0.00000 -0.00013 0.00014 0.00001 1.80205 A5 2.80700 0.00000 0.00012 -0.00002 0.00010 2.80709 A6 0.85684 0.00000 0.00003 0.00000 0.00003 0.85688 A7 1.33998 0.00000 -0.00009 0.00005 -0.00004 1.33993 A8 1.98387 0.00000 -0.00014 0.00010 -0.00004 1.98383 D1 -3.14163 0.00000 0.00015 0.00005 0.00020 -3.14143 D2 -0.00008 0.00000 0.00024 0.00022 0.00046 0.00038 D3 0.00096 0.00000 -0.00041 -0.00257 -0.00298 -0.00202 D4 -3.14602 0.00001 0.00059 0.01010 0.01069 -3.13533 D5 3.14090 0.00000 0.00060 0.00272 0.00331 3.14421 D6 -0.00159 0.00000 0.00047 0.00449 0.00495 0.00337 D7 0.00060 0.00000 -0.00007 -0.00129 -0.00136 -0.00076 B3 1.77634 0.06330 0.00000 0.00000 0.00000 1.77634 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010690 0.001800 NO RMS Displacement 0.002588 0.001200 NO Predicted change in Energy=-6.874334D-08 Optimization stopped. -- Number of steps exceeded, NStep= 34 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0893 -DE/DX = 0.0 ! ! B2 1.3358 -DE/DX = 0.0 ! ! B4 1.2458 -DE/DX = 0.0 ! ! B5 3.3418 -DE/DX = 0.0 ! ! B6 1.0903 -DE/DX = 0.0 ! ! B7 1.3363 -DE/DX = 0.0 ! ! B8 1.2458 -DE/DX = 0.0 ! ! B9 1.0136 -DE/DX = 0.0 ! ! A1 111.7631 -DE/DX = 0.0 ! ! A2 115.092 -DE/DX = 0.0 ! ! A3 125.9868 -DE/DX = 0.0 ! ! A4 103.25 -DE/DX = 0.0 ! ! A5 160.8347 -DE/DX = 0.0 ! ! A6 49.0954 -DE/DX = 0.0 ! ! A7 76.7724 -DE/DX = 0.0 ! ! A8 113.6652 -DE/DX = 0.0 ! ! D1 -179.9908 -DE/DX = 0.0 ! ! D2 0.0219 -DE/DX = 0.0 ! ! D3 -0.1156 -DE/DX = 0.0 ! ! D4 -179.6411 -DE/DX = 0.0 ! ! D5 180.15 -DE/DX = 0.0 ! ! D6 0.1931 -DE/DX = 0.0 ! ! D7 -0.0433 -DE/DX = 0.0 ! ! B3 0.94 -DE/DX = 0.0633 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089270( 1) 3 3 O 1 1.335796( 2) 2 111.763( 10) 4 4 H 3 0.960000( 3) 1 115.092( 11) 2 -179.991( 18) 0 5 5 O 1 1.245802( 4) 3 125.987( 12) 4 0.022( 19) 0 6 6 C 5 3.341793( 5) 1 103.250( 13) 3 -0.116( 20) 0 7 7 H 6 1.090341( 6) 5 160.835( 14) 1 -179.641( 21) 0 8 8 O 6 1.336304( 7) 5 49.095( 15) 1 180.150( 22) 0 9 9 O 6 1.245810( 8) 5 76.772( 16) 1 0.193( 23) 0 10 10 H 8 1.013615( 9) 6 113.665( 17) 5 -0.043( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089270 3 8 0 1.240587 0.000000 -0.495272 4 1 0 1.296332 0.000140 -1.453652 5 8 0 -1.053607 -0.000223 -0.664781 6 6 0 0.034378 0.005782 -3.824501 7 1 0 0.031237 0.009658 -4.914831 8 8 0 -1.205453 0.006241 -3.325977 9 8 0 1.088250 0.001920 -3.160137 10 1 0 -1.236598 0.003195 -2.312845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089270 0.000000 3 O 1.335796 2.012419 0.000000 4 H 1.947712 2.854283 0.960000 0.000000 5 O 1.245802 2.046163 2.300448 2.478817 0.000000 6 C 3.824660 4.913895 3.541009 2.685794 3.341793 7 H 4.914940 6.004190 4.582043 3.685148 4.386332 8 O 3.537694 4.576851 3.741128 3.124831 2.665532 9 O 3.342269 4.386543 2.669217 1.719126 3.288520 10 H 2.622677 3.619885 3.072462 2.674688 1.658195 6 7 8 9 10 6 C 0.000000 7 H 1.090341 0.000000 8 O 1.336304 2.013423 0.000000 9 O 1.245810 2.048484 2.299695 0.000000 10 H 1.974966 2.894439 1.013615 2.474434 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900733 0.194676 0.000608 2 1 0 -2.985321 0.295548 0.002283 3 8 0 -1.522474 -1.086445 0.000807 4 1 0 -0.573375 -1.230702 -0.000484 5 8 0 -1.141241 1.182193 -0.001453 6 6 0 1.904156 -0.193721 0.000535 7 1 0 2.990095 -0.291563 0.002732 8 8 0 1.522588 1.086948 0.000801 9 8 0 1.145047 -1.181544 -0.001490 10 1 0 0.516690 1.211778 -0.000711 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8394993 2.2824784 1.6410462 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.0975330463 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407068700 A.U. after 11 cycles Convg = 0.9648D-08 -V/T = 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000890712 -0.000035819 -0.000644946 2 1 0.000047916 0.000001080 0.000114837 3 8 -0.002186548 0.000006286 0.042957126 4 1 0.001589148 0.000000382 -0.042529952 5 8 -0.000599205 0.000025737 -0.000354997 6 6 -0.000975909 0.000040497 0.000046349 7 1 0.000115377 -0.000027425 0.000057416 8 8 0.000490052 -0.000011252 -0.000339549 9 8 0.000669644 0.000002378 0.000231650 10 1 -0.000041187 -0.000001865 0.000462065 ------------------------------------------------------------------- Cartesian Forces: Max 0.042957126 RMS 0.011053169 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000115( 1) 3 O 1 -0.000713( 2) 2 0.000112( 10) 4 H 3 0.042550( 3) 1 -0.001602( 11) 2 0.000002( 18) 0 5 O 1 0.000234( 4) 3 -0.001048( 12) 4 -0.000012( 19) 0 6 C 5 -0.000349( 5) 1 -0.001682( 13) 3 0.000002( 20) 0 7 H 6 -0.000058( 6) 5 0.000238( 14) 1 -0.000018( 21) 0 8 O 6 -0.000371( 7) 5 -0.000658( 15) 1 -0.000023( 22) 0 9 O 6 0.000690( 8) 5 0.000379( 16) 1 -0.000010( 23) 0 10 H 8 0.000463( 9) 6 0.000052( 17) 5 -0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.042550467 RMS 0.008706355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 4 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00304 0.01012 0.02079 0.02732 0.07931 Eigenvalues --- 0.08693 0.13798 0.20937 0.21758 0.24439 Eigenvalues --- 0.25674 0.28154 0.34836 0.34903 0.37875 Eigenvalues --- 0.41471 0.55257 0.61058 0.65041 0.76509 Eigenvalues --- 0.81316 0.88727 1.130681000.00000 RFO step: Lambda=-2.47278350D-05 EMin= 3.03713277D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05842 0.00011 0.00000 0.00023 0.00023 2.05865 B2 2.52429 -0.00071 0.00000 -0.00164 -0.00164 2.52265 B4 2.35422 0.00023 0.00000 0.00147 0.00147 2.35569 B5 6.31507 -0.00035 0.00000 -0.00664 -0.00664 6.30844 B6 2.06045 -0.00006 0.00000 -0.00019 -0.00019 2.06026 B7 2.52525 -0.00037 0.00000 -0.00214 -0.00214 2.52310 B8 2.35424 0.00069 0.00000 0.00149 0.00149 2.35573 B9 1.91546 0.00046 0.00000 0.00245 0.00245 1.91790 A1 1.95063 0.00011 0.00000 0.00163 0.00163 1.95226 A2 2.00873 -0.00160 0.00000 -0.00507 -0.00507 2.00366 A3 2.19888 -0.00105 0.00000 0.00005 0.00005 2.19893 A4 1.80205 -0.00168 0.00000 -0.00362 -0.00362 1.79843 A5 2.80709 0.00024 0.00000 -0.00180 -0.00180 2.80530 A6 0.85688 -0.00066 0.00000 -0.00322 -0.00322 0.85365 A7 1.33993 0.00038 0.00000 0.00397 0.00397 1.34390 A8 1.98383 0.00005 0.00000 0.00232 0.00232 1.98616 D1 -3.14143 0.00000 0.00000 0.00004 0.00004 -3.14140 D2 0.00038 -0.00001 0.00000 -0.00057 -0.00057 -0.00018 D3 -0.00202 0.00000 0.00000 0.00237 0.00237 0.00035 D4 -3.13533 -0.00002 0.00000 -0.00679 -0.00679 -3.14212 D5 3.14421 -0.00002 0.00000 -0.00266 -0.00266 3.14155 D6 0.00337 -0.00001 0.00000 -0.00340 -0.00340 -0.00003 D7 -0.00076 0.00000 0.00000 0.00075 0.00075 -0.00001 B3 1.81414 0.04255 0.00000 0.00000 0.00000 1.81414 Item Value Threshold Converged? Maximum Force 0.001682 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.006795 0.001800 NO RMS Displacement 0.002954 0.001200 NO Predicted change in Energy=-1.236391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089392( 1) 3 3 O 1 1.334927( 2) 2 111.856( 10) 4 4 H 3 0.960000( 3) 1 114.801( 11) 2 -179.989( 18) 0 5 5 O 1 1.246580( 4) 3 125.990( 12) 4 -0.011( 19) 0 6 6 C 5 3.338281( 5) 1 103.043( 13) 3 0.020( 20) 0 7 7 H 6 1.090242( 6) 5 160.732( 14) 1 -180.030( 21) 0 8 8 O 6 1.335169( 7) 5 48.911( 15) 1 179.997( 22) 0 9 9 O 6 1.246596( 8) 5 77.000( 16) 1 -0.001( 23) 0 10 10 H 8 1.014910( 9) 6 113.798( 17) 5 -0.001( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089392 3 8 0 1.238973 0.000000 -0.496968 4 1 0 1.288293 0.000171 -1.455700 5 8 0 -1.055379 0.000383 -0.663428 6 6 0 0.037600 0.000201 -3.817713 7 1 0 0.034619 0.000072 -4.907951 8 8 0 -1.200540 0.000532 -3.318029 9 8 0 1.093484 -0.000152 -3.155057 10 1 0 -1.232783 0.000491 -2.303631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089392 0.000000 3 O 1.334927 2.012856 0.000000 4 H 1.943904 2.852576 0.960000 0.000000 5 O 1.246580 2.046021 2.300383 2.473963 0.000000 6 C 3.817898 4.907249 3.531380 2.672702 3.338281 7 H 4.908073 5.997442 4.572444 3.672838 4.382245 8 O 3.528543 4.568003 3.729559 3.108466 2.658567 9 O 3.339175 4.383041 2.662068 1.710487 3.290262 10 H 2.612752 3.610036 3.061635 2.659852 1.649769 6 7 8 9 10 6 C 0.000000 7 H 1.090242 0.000000 8 O 1.335169 2.013323 0.000000 9 O 1.246596 2.047885 2.299805 0.000000 10 H 1.976440 2.896340 1.014910 2.477184 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897929 0.190160 -0.000142 2 1 0 -2.982939 0.287773 -0.000125 3 8 0 -1.513977 -1.088360 0.000124 4 1 0 -0.563520 -1.223387 0.000291 5 8 0 -1.142604 1.181848 -0.000003 6 6 0 1.901058 -0.189369 0.000008 7 1 0 2.987178 -0.284089 -0.000139 8 8 0 1.514326 1.088564 0.000073 9 8 0 1.146457 -1.181629 -0.000101 10 1 0 0.506897 1.211571 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8364879 2.2932013 1.6463411 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.3077882403 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407081392 A.U. after 9 cycles Convg = 0.9119D-08 -V/T = 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010101 0.000047037 -0.000004526 2 1 0.000088104 -0.000017275 0.000006633 3 8 -0.002312445 -0.000013873 0.043186301 4 1 0.002269329 -0.000003733 -0.043162375 5 8 -0.000039907 -0.000016792 -0.000005895 6 6 -0.000068481 -0.000024462 -0.000017126 7 1 0.000021618 0.000008911 0.000002241 8 8 0.000011751 0.000004263 -0.000050704 9 8 0.000001541 0.000012917 0.000007676 10 1 0.000018389 0.000003007 0.000037776 ------------------------------------------------------------------- Cartesian Forces: Max 0.043186301 RMS 0.011163285 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000007( 1) 3 O 1 -0.000049( 2) 2 0.000023( 10) 4 H 3 0.043222( 3) 1 0.000089( 11) 2 -0.000033( 18) 0 5 O 1 0.000060( 4) 3 0.000127( 12) 4 0.000014( 19) 0 6 C 5 0.000014( 5) 1 0.000110( 13) 3 -0.000024( 20) 0 7 H 6 -0.000002( 6) 5 0.000045( 14) 1 0.000006( 21) 0 8 O 6 -0.000033( 7) 5 -0.000036( 15) 1 0.000012( 22) 0 9 O 6 0.000005( 8) 5 -0.000013( 16) 1 -0.000030( 23) 0 10 H 8 0.000037( 9) 6 -0.000038( 17) 5 0.000005( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.043221962 RMS 0.008822772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 4 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -1.27D-05 DEPred=-1.24D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 1.45D-02 DXNew= 8.4090D-02 4.3409D-02 Trust test= 1.03D+00 RLast= 1.45D-02 DXMaxT set to 5.00D-02 ITU= 1 0 Eigenvalues --- 0.00310 0.01013 0.02072 0.02732 0.07973 Eigenvalues --- 0.08714 0.13778 0.20939 0.21941 0.24485 Eigenvalues --- 0.25674 0.28092 0.34837 0.34901 0.37885 Eigenvalues --- 0.41446 0.55244 0.61050 0.65047 0.76548 Eigenvalues --- 0.81313 0.88757 1.131571000.00000 RFO step: Lambda=-9.73570404D-08 EMin= 3.09680522D-03 Quartic linear search produced a step of -0.02364. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05865 0.00001 -0.00001 0.00003 0.00002 2.05868 B2 2.52265 -0.00005 0.00004 -0.00015 -0.00011 2.52253 B4 2.35569 0.00006 -0.00003 0.00009 0.00005 2.35575 B5 6.30844 0.00001 0.00016 -0.00040 -0.00024 6.30820 B6 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 B7 2.52310 -0.00003 0.00005 -0.00014 -0.00009 2.52302 B8 2.35573 0.00001 -0.00004 0.00007 0.00003 2.35576 B9 1.91790 0.00004 -0.00006 0.00018 0.00012 1.91802 A1 1.95226 0.00002 -0.00004 0.00008 0.00005 1.95231 A2 2.00366 0.00009 0.00012 0.00014 0.00026 2.00392 A3 2.19893 0.00013 0.00000 0.00011 0.00011 2.19904 A4 1.79843 0.00011 0.00009 0.00010 0.00019 1.79862 A5 2.80530 0.00004 0.00004 0.00017 0.00021 2.80551 A6 0.85365 -0.00004 0.00008 -0.00003 0.00004 0.85370 A7 1.34390 -0.00001 -0.00009 -0.00002 -0.00011 1.34379 A8 1.98616 -0.00004 -0.00005 -0.00021 -0.00026 1.98590 D1 -3.14140 -0.00003 0.00000 -0.00009 -0.00009 -3.14149 D2 -0.00018 0.00001 0.00001 0.00020 0.00021 0.00003 D3 0.00035 -0.00002 -0.00006 0.00001 -0.00005 0.00031 D4 -3.14212 0.00001 0.00016 -0.00108 -0.00092 -3.14304 D5 3.14155 0.00001 0.00006 -0.00020 -0.00013 3.14141 D6 -0.00003 -0.00003 0.00008 -0.00067 -0.00059 -0.00062 D7 -0.00001 0.00001 -0.00002 0.00029 0.00028 0.00027 B3 1.81414 0.04322 0.00000 0.00000 0.00000 1.81414 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000915 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-5.392459D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0894 -DE/DX = 0.0 ! ! B2 1.3349 -DE/DX = 0.0 ! ! B4 1.2466 -DE/DX = 0.0001 ! ! B5 3.3383 -DE/DX = 0.0 ! ! B6 1.0902 -DE/DX = 0.0 ! ! B7 1.3352 -DE/DX = 0.0 ! ! B8 1.2466 -DE/DX = 0.0 ! ! B9 1.0149 -DE/DX = 0.0 ! ! A1 111.8563 -DE/DX = 0.0 ! ! A2 114.8012 -DE/DX = 0.0001 ! ! A3 125.9895 -DE/DX = 0.0001 ! ! A4 103.0426 -DE/DX = 0.0001 ! ! A5 160.7318 -DE/DX = 0.0 ! ! A6 48.9107 -DE/DX = 0.0 ! ! A7 76.9998 -DE/DX = 0.0 ! ! A8 113.7984 -DE/DX = 0.0 ! ! D1 -179.9888 -DE/DX = 0.0 ! ! D2 -0.0105 -DE/DX = 0.0 ! ! D3 0.0201 -DE/DX = 0.0 ! ! D4 -180.0304 -DE/DX = 0.0 ! ! D5 179.9973 -DE/DX = 0.0 ! ! D6 -0.0015 -DE/DX = 0.0 ! ! D7 -0.0006 -DE/DX = 0.0 ! ! B3 0.96 -DE/DX = 0.0432 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089392( 1) 3 3 O 1 1.334927( 2) 2 111.856( 10) 4 4 H 3 0.980000( 3) 1 114.801( 11) 2 -179.989( 18) 0 5 5 O 1 1.246580( 4) 3 125.990( 12) 4 -0.011( 19) 0 6 6 C 5 3.338281( 5) 1 103.043( 13) 3 0.020( 20) 0 7 7 H 6 1.090242( 6) 5 160.732( 14) 1 -180.030( 21) 0 8 8 O 6 1.335169( 7) 5 48.911( 15) 1 179.997( 22) 0 9 9 O 6 1.246596( 8) 5 77.000( 16) 1 -0.001( 23) 0 10 10 H 8 1.014910( 9) 6 113.798( 17) 5 -0.001( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089392 3 8 0 1.238973 0.000000 -0.496968 4 1 0 1.289320 0.000174 -1.475674 5 8 0 -1.055379 0.000383 -0.663428 6 6 0 0.037600 0.000201 -3.817713 7 1 0 0.034619 0.000072 -4.907951 8 8 0 -1.200540 0.000532 -3.318029 9 8 0 1.093484 -0.000152 -3.155057 10 1 0 -1.232783 0.000491 -2.303631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089392 0.000000 3 O 1.334927 2.012856 0.000000 4 H 1.959582 2.870872 0.980000 0.000000 5 O 1.246580 2.046021 2.300383 2.481403 0.000000 6 C 3.817898 4.907249 3.531380 2.655551 3.338281 7 H 4.908073 5.997442 4.572444 3.654423 4.382245 8 O 3.528543 4.568003 3.729559 3.097366 2.658567 9 O 3.339175 4.383041 2.662068 1.690763 3.290262 10 H 2.612752 3.610036 3.061635 2.654528 1.649769 6 7 8 9 10 6 C 0.000000 7 H 1.090242 0.000000 8 O 1.335169 2.013323 0.000000 9 O 1.246596 2.047885 2.299805 0.000000 10 H 1.976440 2.896340 1.014910 2.477184 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898400 0.189640 -0.000142 2 1 0 -2.983439 0.286922 -0.000125 3 8 0 -1.514057 -1.088763 0.000124 4 1 0 -0.543758 -1.226307 0.000294 5 8 0 -1.143377 1.181558 -0.000003 6 6 0 1.900703 -0.188731 0.000007 7 1 0 2.986852 -0.283120 -0.000139 8 8 0 1.513581 1.089084 0.000073 9 8 0 1.146404 -1.181221 -0.000101 10 1 0 0.506115 1.211783 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8360109 2.2934329 1.6464225 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.2409611891 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408371104 A.U. after 11 cycles Convg = 0.9395D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124024 0.000046926 -0.000646413 2 1 0.000019665 -0.000017260 0.000126930 3 8 -0.001219863 -0.000010681 0.025895755 4 1 0.000493503 -0.000007283 -0.025495006 5 8 -0.000675846 -0.000016577 -0.000392430 6 6 -0.001154113 -0.000024111 0.000028456 7 1 0.000158629 0.000008809 0.000066403 8 8 0.000542962 0.000004155 -0.000427516 9 8 0.000734589 0.000013020 0.000299995 10 1 -0.000023550 0.000003003 0.000543826 ------------------------------------------------------------------- Cartesian Forces: Max 0.025895755 RMS 0.006651805 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000127( 1) 3 O 1 -0.000823( 2) 2 0.000166( 10) 4 H 3 0.025487( 3) 1 -0.001513( 11) 2 -0.000033( 18) 0 5 O 1 0.000290( 4) 3 -0.001091( 12) 4 0.000013( 19) 0 6 C 5 -0.000398( 5) 1 -0.001851( 13) 3 -0.000026( 20) 0 7 H 6 -0.000067( 6) 5 0.000326( 14) 1 0.000006( 21) 0 8 O 6 -0.000438( 7) 5 -0.000751( 15) 1 0.000012( 22) 0 9 O 6 0.000782( 8) 5 0.000321( 16) 1 -0.000030( 23) 0 10 H 8 0.000544( 9) 6 0.000012( 17) 5 0.000005( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025486690 RMS 0.005241353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00310 0.01013 0.02072 0.02732 0.07973 Eigenvalues --- 0.08714 0.13778 0.20939 0.21941 0.24485 Eigenvalues --- 0.25674 0.28092 0.34837 0.34901 0.37885 Eigenvalues --- 0.41446 0.55244 0.61050 0.65047 0.76548 Eigenvalues --- 0.81313 0.88757 1.131571000.00000 RFO step: Lambda=-2.67509027D-05 EMin= 3.09680522D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05865 0.00013 0.00000 0.00027 0.00027 2.05892 B2 2.52265 -0.00082 0.00000 -0.00204 -0.00204 2.52061 B4 2.35569 0.00029 0.00000 0.00167 0.00167 2.35736 B5 6.30844 -0.00040 0.00000 -0.00737 -0.00737 6.30107 B6 2.06026 -0.00007 0.00000 -0.00023 -0.00023 2.06003 B7 2.52310 -0.00044 0.00000 -0.00245 -0.00245 2.52065 B8 2.35573 0.00078 0.00000 0.00169 0.00169 2.35741 B9 1.91790 0.00054 0.00000 0.00284 0.00284 1.92074 A1 1.95226 0.00017 0.00000 0.00191 0.00191 1.95417 A2 2.00366 -0.00151 0.00000 -0.00445 -0.00445 1.99921 A3 2.19893 -0.00109 0.00000 0.00014 0.00014 2.19907 A4 1.79843 -0.00185 0.00000 -0.00400 -0.00400 1.79444 A5 2.80530 0.00033 0.00000 -0.00145 -0.00145 2.80385 A6 0.85365 -0.00075 0.00000 -0.00335 -0.00335 0.85031 A7 1.34390 0.00032 0.00000 0.00403 0.00403 1.34793 A8 1.98616 0.00001 0.00000 0.00216 0.00216 1.98831 D1 -3.14140 -0.00003 0.00000 0.00028 0.00028 -3.14112 D2 -0.00018 0.00001 0.00000 0.00034 0.00034 0.00016 D3 0.00035 -0.00003 0.00000 -0.00115 -0.00115 -0.00080 D4 -3.14212 0.00001 0.00000 0.00365 0.00365 -3.13847 D5 3.14155 0.00001 0.00000 0.00131 0.00131 3.14286 D6 -0.00003 -0.00003 0.00000 0.00162 0.00162 0.00159 D7 -0.00001 0.00001 0.00000 -0.00031 -0.00031 -0.00032 B3 1.85193 0.02549 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.007365 0.001800 NO RMS Displacement 0.002670 0.001200 NO Predicted change in Energy=-1.337545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089532( 1) 3 3 O 1 1.333850( 2) 2 111.966( 10) 4 4 H 3 0.980000( 3) 1 114.546( 11) 2 -179.973( 18) 0 5 5 O 1 1.247464( 4) 3 125.997( 12) 4 0.009( 19) 0 6 6 C 5 3.334383( 5) 1 102.814( 13) 3 -0.046( 20) 0 7 7 H 6 1.090123( 6) 5 160.649( 14) 1 -179.821( 21) 0 8 8 O 6 1.333871( 7) 5 48.719( 15) 1 180.073( 22) 0 9 9 O 6 1.247489( 8) 5 77.231( 16) 1 0.091( 23) 0 10 10 H 8 1.016413( 9) 6 113.922( 17) 5 -0.018( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089532 3 8 0 1.237021 0.000000 -0.498932 4 1 0 1.281145 0.000424 -1.477938 5 8 0 -1.057484 0.000324 -0.661735 6 6 0 0.040356 0.003713 -3.810202 7 1 0 0.037917 0.005898 -4.900320 8 8 0 -1.195882 0.004124 -3.309276 9 8 0 1.098373 0.001455 -3.149277 10 1 0 -1.228946 0.002445 -2.293402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089532 0.000000 3 O 1.333850 2.013316 0.000000 4 H 1.955922 2.869361 0.980000 0.000000 5 O 1.247464 2.045778 2.300274 2.476968 0.000000 6 C 3.810418 4.899902 3.520871 2.641784 3.334383 7 H 4.900470 5.989975 4.561809 3.641201 4.377846 8 O 3.518730 4.558472 3.717132 3.080499 2.651159 9 O 3.335321 4.378804 2.653969 1.681303 3.291745 10 H 2.601924 3.599244 3.049774 2.639231 1.640653 6 7 8 9 10 6 C 0.000000 7 H 1.090123 0.000000 8 O 1.333871 2.013376 0.000000 9 O 1.247489 2.047129 2.299829 0.000000 10 H 1.977830 2.898443 1.016413 2.479704 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895231 0.184784 0.000209 2 1 0 -2.980701 0.278779 0.001268 3 8 0 -1.504878 -1.090668 0.000437 4 1 0 -0.533328 -1.219086 -0.000065 5 8 0 -1.144734 1.181237 -0.000721 6 6 0 1.897286 -0.184128 0.000241 7 1 0 2.983551 -0.275742 0.001365 8 8 0 1.504878 1.090716 0.000426 9 8 0 1.147547 -1.181183 -0.000765 10 1 0 0.495643 1.211296 -0.000284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8333364 2.3052551 1.6522922 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4756828241 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384770 A.U. after 9 cycles Convg = 0.8685D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097448 0.000034495 0.000007960 2 1 0.000082044 -0.000021556 0.000004597 3 8 -0.001346651 -0.000009239 0.026241443 4 1 0.001262549 -0.000005015 -0.026206856 5 8 -0.000063102 -0.000002541 -0.000032893 6 6 -0.000093439 0.000028944 -0.000045722 7 1 0.000025927 -0.000018463 0.000001379 8 8 0.000020323 -0.000005424 -0.000088161 9 8 0.000013397 0.000003134 0.000030476 10 1 0.000001503 -0.000004336 0.000087777 ------------------------------------------------------------------- Cartesian Forces: Max 0.026241443 RMS 0.006779560 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000005( 1) 3 O 1 -0.000091( 2) 2 0.000025( 10) 4 H 3 0.026237( 3) 1 0.000151( 11) 2 -0.000041( 18) 0 5 O 1 0.000106( 4) 3 0.000177( 12) 4 0.000013( 19) 0 6 C 5 0.000003( 5) 1 0.000152( 13) 3 -0.000018( 20) 0 7 H 6 -0.000001( 6) 5 0.000054( 14) 1 -0.000013( 21) 0 8 O 6 -0.000020( 7) 5 -0.000028( 15) 1 -0.000016( 22) 0 9 O 6 0.000028( 8) 5 -0.000044( 16) 1 -0.000007( 23) 0 10 H 8 0.000088( 9) 6 -0.000008( 17) 5 -0.000007( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026237120 RMS 0.005356076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -1.37D-05 DEPred=-1.34D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.31D-02 DXNew= 8.4090D-02 3.9243D-02 Trust test= 1.02D+00 RLast= 1.31D-02 DXMaxT set to 5.00D-02 ITU= 1 0 Eigenvalues --- 0.00342 0.01014 0.02007 0.02731 0.08006 Eigenvalues --- 0.08713 0.13754 0.20939 0.22136 0.24692 Eigenvalues --- 0.25674 0.27921 0.34838 0.34899 0.37933 Eigenvalues --- 0.41392 0.55233 0.61016 0.65069 0.76608 Eigenvalues --- 0.81299 0.88805 1.133321000.00000 RFO step: Lambda=-2.42013372D-07 EMin= 3.41607133D-03 Quartic linear search produced a step of -0.02410. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05892 0.00000 -0.00001 0.00002 0.00002 2.05893 B2 2.52061 -0.00009 0.00005 -0.00027 -0.00023 2.52039 B4 2.35736 0.00011 -0.00004 0.00014 0.00010 2.35747 B5 6.30107 0.00000 0.00018 -0.00131 -0.00113 6.29994 B6 2.06003 0.00000 0.00001 0.00000 0.00000 2.06004 B7 2.52065 -0.00002 0.00006 -0.00018 -0.00012 2.52053 B8 2.35741 0.00003 -0.00004 0.00011 0.00007 2.35749 B9 1.92074 0.00009 -0.00007 0.00034 0.00027 1.92101 A1 1.95417 0.00003 -0.00005 0.00010 0.00005 1.95423 A2 1.99921 0.00015 0.00011 0.00032 0.00043 1.99964 A3 2.19907 0.00018 0.00000 0.00015 0.00014 2.19921 A4 1.79444 0.00015 0.00010 0.00023 0.00032 1.79476 A5 2.80385 0.00005 0.00003 0.00027 0.00030 2.80415 A6 0.85031 -0.00003 0.00008 0.00005 0.00013 0.85043 A7 1.34793 -0.00004 -0.00010 -0.00008 -0.00018 1.34775 A8 1.98831 -0.00001 -0.00005 -0.00015 -0.00020 1.98811 D1 -3.14112 -0.00004 -0.00001 -0.00018 -0.00019 -3.14130 D2 0.00016 0.00001 -0.00001 0.00004 0.00003 0.00019 D3 -0.00080 -0.00002 0.00003 0.00040 0.00043 -0.00037 D4 -3.13847 -0.00001 -0.00009 -0.00207 -0.00216 -3.14063 D5 3.14286 -0.00002 -0.00003 -0.00069 -0.00073 3.14213 D6 0.00159 -0.00001 -0.00004 -0.00109 -0.00113 0.00047 D7 -0.00032 -0.00001 0.00001 0.00027 0.00028 -0.00004 B3 1.85193 0.02624 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.002160 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-1.353776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089541( 1) 3 3 O 1 1.333730( 2) 2 111.969( 10) 4 4 H 3 0.980000( 3) 1 114.571( 11) 2 -179.983( 18) 0 5 5 O 1 1.247519( 4) 3 126.005( 12) 4 0.011( 19) 0 6 6 C 5 3.333783( 5) 1 102.832( 13) 3 -0.021( 20) 0 7 7 H 6 1.090124( 6) 5 160.666( 14) 1 -179.945( 21) 0 8 8 O 6 1.333807( 7) 5 48.726( 15) 1 180.031( 22) 0 9 9 O 6 1.247527( 8) 5 77.220( 16) 1 0.027( 23) 0 10 10 H 8 1.016556( 9) 6 113.910( 17) 5 -0.002( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089541 3 8 0 1.236884 0.000000 -0.498953 4 1 0 1.281374 0.000258 -1.477942 5 8 0 -1.057660 0.000102 -0.661557 6 6 0 0.038344 0.001545 -3.810030 7 1 0 0.035666 0.002331 -4.900150 8 8 0 -1.197639 0.001692 -3.308643 9 8 0 1.096619 0.000876 -3.149441 10 1 0 -1.230101 0.001076 -2.292606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089541 0.000000 3 O 1.333730 2.013254 0.000000 4 H 1.956076 2.869475 0.980000 0.000000 5 O 1.247519 2.045724 2.300299 2.477411 0.000000 6 C 3.810223 4.899721 3.521326 2.642680 3.333783 7 H 4.900280 5.989797 4.562178 3.641881 4.377332 8 O 3.518730 4.558329 3.717697 3.081716 2.650785 9 O 3.334899 4.378531 2.654197 1.681678 3.290970 10 H 2.601767 3.598898 3.050117 2.640301 1.640140 6 7 8 9 10 6 C 0.000000 7 H 1.090124 0.000000 8 O 1.333807 2.013438 0.000000 9 O 1.247527 2.047097 2.299775 0.000000 10 H 1.977759 2.898526 1.016556 2.479475 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895030 0.185229 0.000097 2 1 0 -2.980439 0.280030 0.000564 3 8 0 -1.505592 -1.090379 0.000098 4 1 0 -0.534187 -1.219882 -0.000056 5 8 0 -1.143955 1.181315 -0.000267 6 6 0 1.897213 -0.184483 0.000018 7 1 0 2.983432 -0.276667 0.000337 8 8 0 1.505272 1.090438 0.000165 9 8 0 1.147048 -1.181266 -0.000185 10 1 0 0.495913 1.211184 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8338299 2.3053290 1.6523694 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4788958775 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384767 A.U. after 9 cycles Convg = 0.1649D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036776 0.000010244 -0.000001489 2 1 0.000093231 -0.000008899 0.000000389 3 8 -0.001240045 -0.000002846 0.026198021 4 1 0.001192539 0.000000413 -0.026193318 5 8 -0.000009630 0.000002483 0.000005191 6 6 -0.000010894 0.000028664 -0.000024476 7 1 0.000011761 -0.000011646 0.000000148 8 8 -0.000010571 -0.000007220 -0.000014572 9 8 0.000008738 -0.000007362 0.000014550 10 1 0.000001647 -0.000003832 0.000015554 ------------------------------------------------------------------- Cartesian Forces: Max 0.026198021 RMS 0.006771015 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 -0.000046( 2) 2 0.000003( 10) 4 H 3 0.026220( 3) 1 0.000004( 11) 2 -0.000017( 18) 0 5 O 1 0.000009( 4) 3 -0.000026( 12) 4 0.000006( 19) 0 6 C 5 0.000009( 5) 1 -0.000030( 13) 3 0.000000( 20) 0 7 H 6 0.000000( 6) 5 0.000024( 14) 1 -0.000008( 21) 0 8 O 6 0.000009( 7) 5 0.000002( 15) 1 -0.000019( 22) 0 9 O 6 0.000015( 8) 5 -0.000018( 16) 1 0.000017( 23) 0 10 H 8 0.000015( 9) 6 -0.000004( 17) 5 -0.000007( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026220450 RMS 0.005352252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 2 DE= 2.87D-09 DEPred=-1.35D-07 R=-2.12D-02 Trust test=-2.12D-02 RLast= 2.95D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 Eigenvalues --- 0.00204 0.01008 0.02038 0.02744 0.07960 Eigenvalues --- 0.08706 0.13728 0.20940 0.22210 0.24623 Eigenvalues --- 0.25674 0.27741 0.34839 0.34898 0.37962 Eigenvalues --- 0.41342 0.55224 0.60969 0.65083 0.76662 Eigenvalues --- 0.81284 0.88838 1.134841000.00000 RFO step: Lambda=-1.03267311D-06 EMin= 2.04141580D-03 Quartic linear search produced a step of -0.68521. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05893 0.00000 -0.00001 0.00001 0.00000 2.05893 B2 2.52039 -0.00005 0.00015 0.00002 0.00017 2.52055 B4 2.35747 0.00001 -0.00007 0.00005 -0.00003 2.35744 B5 6.29994 0.00001 0.00078 -0.00078 -0.00001 6.29993 B6 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 B7 2.52053 0.00001 0.00008 -0.00014 -0.00005 2.52048 B8 2.35749 0.00002 -0.00005 0.00003 -0.00002 2.35747 B9 1.92101 0.00002 -0.00018 0.00010 -0.00008 1.92093 A1 1.95423 0.00000 -0.00004 -0.00006 -0.00010 1.95413 A2 1.99964 0.00000 -0.00029 0.00036 0.00007 1.99971 A3 2.19921 -0.00003 -0.00010 0.00023 0.00013 2.19934 A4 1.79476 -0.00003 -0.00022 0.00032 0.00010 1.79486 A5 2.80415 0.00002 -0.00021 -0.00007 -0.00028 2.80387 A6 0.85043 0.00000 -0.00009 -0.00010 -0.00019 0.85024 A7 1.34775 -0.00002 0.00012 0.00010 0.00022 1.34797 A8 1.98811 0.00000 0.00014 0.00004 0.00018 1.98829 D1 -3.14130 -0.00002 0.00013 0.00041 0.00054 -3.14076 D2 0.00019 0.00001 -0.00002 0.00068 0.00066 0.00084 D3 -0.00037 0.00000 -0.00029 -0.00468 -0.00498 -0.00534 D4 -3.14063 -0.00001 0.00148 0.01850 0.01998 -3.12065 D5 3.14213 -0.00002 0.00050 0.00501 0.00551 3.14764 D6 0.00047 0.00002 0.00077 0.00766 0.00843 0.00890 D7 -0.00004 -0.00001 -0.00019 -0.00215 -0.00234 -0.00238 B3 1.85193 0.02622 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.019985 0.001800 NO RMS Displacement 0.004708 0.001200 NO Predicted change in Energy=-7.106432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089541( 1) 3 3 O 1 1.333820( 2) 2 111.963( 10) 4 4 H 3 0.980000( 3) 1 114.575( 11) 2 -179.952( 18) 0 5 5 O 1 1.247505( 4) 3 126.013( 12) 4 0.048( 19) 0 6 6 C 5 3.333779( 5) 1 102.838( 13) 3 -0.306( 20) 0 7 7 H 6 1.090125( 6) 5 160.650( 14) 1 -178.800( 21) 0 8 8 O 6 1.333779( 7) 5 48.715( 15) 1 180.346( 22) 0 9 9 O 6 1.247519( 8) 5 77.233( 16) 1 0.510( 23) 0 10 10 H 8 1.016513( 9) 6 113.920( 17) 5 -0.136( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089541 3 8 0 1.237016 0.000000 -0.498865 4 1 0 1.281670 0.000740 -1.477847 5 8 0 -1.057669 -0.000014 -0.661517 6 6 0 0.037907 0.017323 -3.810087 7 1 0 0.034833 0.029804 -4.900137 8 8 0 -1.197881 0.017607 -3.308295 9 8 0 1.096389 0.006523 -3.149935 10 1 0 -1.230197 0.008877 -2.292333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089541 0.000000 3 O 1.333820 2.013267 0.000000 4 H 1.956198 2.869522 0.980000 0.000000 5 O 1.247505 2.045695 2.300443 2.477681 0.000000 6 C 3.810315 4.899805 3.521698 2.643211 3.333779 7 H 4.900351 5.989853 4.562601 3.642460 4.377254 8 O 3.518529 4.558091 3.717786 3.082044 2.650548 9 O 3.335296 4.378957 2.654805 1.682332 3.291236 10 H 2.601587 3.598685 3.050204 2.640630 1.639941 6 7 8 9 10 6 C 0.000000 7 H 1.090125 0.000000 8 O 1.333779 2.013379 0.000000 9 O 1.247519 2.047108 2.299756 0.000000 10 H 1.977811 2.898513 1.016513 2.479614 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895038 0.185281 0.001660 2 1 0 -2.980426 0.280191 0.006642 3 8 0 -1.505821 -1.090488 0.001929 4 1 0 -0.534457 -1.220249 -0.001716 5 8 0 -1.143918 1.181303 -0.003559 6 6 0 1.897306 -0.184351 0.001639 7 1 0 2.983527 -0.276223 0.009129 8 8 0 1.505067 1.090450 0.001670 9 8 0 1.147423 -1.181320 -0.003961 10 1 0 0.495751 1.211129 -0.002481 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8333726 2.3051239 1.6522356 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4720155364 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408383695 A.U. after 9 cycles Convg = 0.5016D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011640 -0.000025185 -0.000004111 2 1 0.000096917 -0.000023035 0.000000490 3 8 -0.001301113 -0.000006552 0.026172271 4 1 0.001176488 0.000001722 -0.026178894 5 8 0.000012408 0.000036339 0.000007109 6 6 0.000001189 0.000205794 -0.000029617 7 1 0.000016871 -0.000124893 -0.000002780 8 8 -0.000046437 -0.000038884 -0.000045017 9 8 0.000021037 -0.000015269 0.000047514 10 1 0.000011001 -0.000010036 0.000033034 ------------------------------------------------------------------- Cartesian Forces: Max 0.026178894 RMS 0.006766291 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 -0.000113( 2) 2 -0.000004( 10) 4 H 3 0.026205( 3) 1 -0.000033( 11) 2 -0.000043( 18) 0 5 O 1 -0.000019( 4) 3 -0.000170( 12) 4 0.000013( 19) 0 6 C 5 -0.000002( 5) 1 -0.000170( 13) 3 0.000000( 20) 0 7 H 6 0.000001( 6) 5 0.000039( 14) 1 -0.000085( 21) 0 8 O 6 0.000028( 7) 5 0.000038( 15) 1 -0.000087( 22) 0 9 O 6 0.000043( 8) 5 -0.000069( 16) 1 0.000034( 23) 0 10 H 8 0.000033( 9) 6 -0.000023( 17) 5 -0.000017( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026205305 RMS 0.005349533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 2 DE= 1.08D-06 DEPred=-7.11D-07 R=-1.51D+00 Trust test=-1.51D+00 RLast= 2.05D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05893 0.00000 0.00000 0.00014 0.00014 2.05908 B2 2.52055 -0.00011 0.00000 -0.03329 -0.03329 2.48727 B4 2.35744 -0.00002 0.00000 -0.00561 -0.00561 2.35183 B5 6.29993 0.00000 0.00000 -0.00049 -0.00049 6.29944 B6 2.06004 0.00000 0.00000 0.00038 0.00038 2.06042 B7 2.52048 0.00003 0.00000 0.00833 0.00833 2.52881 B8 2.35747 0.00004 0.00000 0.01269 0.01269 2.37016 B9 1.92093 0.00003 0.00000 0.00964 0.00964 1.93057 A1 1.95413 0.00000 0.00000 -0.00130 -0.00130 1.95283 A2 1.99971 -0.00003 0.00000 -0.00957 -0.00957 1.99014 A3 2.19934 -0.00017 0.00000 -0.05000 -0.05000 2.14934 A4 1.79486 -0.00017 0.00000 -0.04989 -0.04989 1.74497 A5 2.80387 0.00004 0.00000 0.01151 0.01151 2.81538 A6 0.85024 0.00004 0.00000 0.01104 0.01104 0.86128 A7 1.34797 -0.00007 0.00000 -0.02028 -0.02028 1.32769 A8 1.98829 -0.00002 0.00000 -0.00683 -0.00683 1.98145 D1 -3.14076 -0.00004 0.00000 -0.01273 -0.01273 -3.15349 D2 0.00084 0.00001 0.00000 0.00378 0.00378 0.00462 D3 -0.00534 0.00000 0.00000 -0.00007 -0.00007 -0.00541 D4 -3.12065 -0.00009 0.00000 -0.02503 -0.02503 -3.14568 D5 3.14764 -0.00009 0.00000 -0.02574 -0.02574 3.12190 D6 0.00890 0.00003 0.00000 0.01001 0.01001 0.01891 D7 -0.00238 -0.00002 0.00000 -0.00502 -0.00502 -0.00740 B3 1.85193 0.02621 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.019202 0.001200 NO Predicted change in Energy=-3.108831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089617( 1) 3 3 O 1 1.316206( 2) 2 111.889( 10) 4 4 H 3 0.980000( 3) 1 114.027( 11) 2 -180.682( 18) 0 5 5 O 1 1.244537( 4) 3 123.148( 12) 4 0.265( 19) 0 6 6 C 5 3.333519( 5) 1 99.979( 13) 3 -0.310( 20) 0 7 7 H 6 1.090328( 6) 5 161.310( 14) 1 -180.234( 21) 0 8 8 O 6 1.338189( 7) 5 49.348( 15) 1 178.872( 22) 0 9 9 O 6 1.254235( 8) 5 76.071( 16) 1 1.083( 23) 0 10 10 H 8 1.021614( 9) 6 113.529( 17) 5 -0.424( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089617 3 8 0 1.221318 0.000000 -0.490694 4 1 0 1.257896 -0.010652 -1.469954 5 8 0 -1.019874 -0.017214 -0.713045 6 6 0 0.388049 -0.037086 -3.734585 7 1 0 0.507593 -0.049212 -4.818272 8 8 0 -0.899999 -0.065073 -3.372785 9 8 0 1.363937 -0.042484 -2.946728 10 1 0 -1.039649 -0.056348 -2.360799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089617 0.000000 3 O 1.316206 1.997248 0.000000 4 H 1.934729 2.851985 0.980000 0.000000 5 O 1.244537 2.071239 2.252260 2.400248 0.000000 6 C 3.754875 4.839926 3.349409 2.426085 3.333519 7 H 4.845185 5.929859 4.386314 3.431571 4.380305 8 O 3.491406 4.552721 3.579199 2.877540 2.662871 9 O 3.247358 4.260776 2.460538 1.480919 3.266884 10 H 2.580197 3.604083 2.934695 2.464631 1.648337 6 7 8 9 10 6 C 0.000000 7 H 1.090328 0.000000 8 O 1.338189 2.017672 0.000000 9 O 1.254235 2.058166 2.303788 0.000000 10 H 1.981409 2.903995 1.021614 2.474011 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882012 0.129768 0.003012 2 1 0 -2.971218 0.103963 -0.012169 3 8 0 -1.362447 -1.079547 0.000531 4 1 0 -0.382541 -1.092838 0.003245 5 8 0 -1.193263 1.166348 0.003516 6 6 0 1.860905 -0.169420 0.015002 7 1 0 2.947193 -0.263166 0.017064 8 8 0 1.468983 1.109880 -0.008195 9 8 0 1.096636 -1.163619 -0.008817 10 1 0 0.453936 1.225451 -0.012505 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9379334 2.4263433 1.7225691 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 236.7099340941 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.404166145 A.U. after 13 cycles Convg = 0.6971D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004637022 -0.002062552 0.001556033 2 1 -0.005669232 0.000787302 -0.000086801 3 8 0.009859227 0.001398804 0.042863929 4 1 0.009299871 -0.000663224 -0.029773339 5 8 -0.015414074 0.000355707 -0.000407101 6 6 -0.002825326 -0.005374568 0.003777833 7 1 0.001104670 0.001550484 0.001148429 8 8 0.006209641 0.001899526 0.000096455 9 8 -0.006056134 0.002007349 -0.019165655 10 1 -0.001145665 0.000101171 -0.000009784 ------------------------------------------------------------------- Cartesian Forces: Max 0.042863929 RMS 0.011129989 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000087( 1) 3 O 1 0.012898( 2) 2 0.011665( 10) 4 H 3 0.030105( 3) 1 0.015149( 11) 2 0.001508( 18) 0 5 O 1 0.023189( 4) 3 0.074803( 12) 4 -0.002144( 19) 0 6 C 5 0.011681( 5) 1 0.078421( 13) 3 -0.001271( 20) 0 7 H 6 -0.001038( 6) 5 0.002567( 14) 1 0.001005( 21) 0 8 O 6 -0.004893( 7) 5 -0.001610( 15) 1 0.003508( 22) 0 9 O 6 -0.016760( 8) 5 0.026294( 16) 1 -0.004636( 23) 0 10 H 8 0.000148( 9) 6 0.002188( 17) 5 0.000230( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.078421221 RMS 0.024926938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 2 ITU= 0 -1 -1 1 0 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.845 Steepest descent step scaled to max of 0.05000. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05908 -0.00009 0.00000 -0.00006 -0.00006 2.05902 B2 2.48727 0.01290 0.00000 0.00822 0.00822 2.49549 B4 2.35183 0.02319 0.00000 0.01478 0.01478 2.36662 B5 6.29944 0.01168 0.00000 0.00745 0.00745 6.30689 B6 2.06042 -0.00104 0.00000 -0.00066 -0.00066 2.05976 B7 2.52881 -0.00489 0.00000 -0.00312 -0.00312 2.52569 B8 2.37016 -0.01676 0.00000 -0.01069 -0.01069 2.35947 B9 1.93057 0.00015 0.00000 0.00009 0.00009 1.93067 A1 1.95283 0.01166 0.00000 0.00744 0.00744 1.96027 A2 1.99014 0.01515 0.00000 0.00966 0.00966 1.99980 A3 2.14934 0.07480 0.00000 0.04769 0.04769 2.19703 A4 1.74497 0.07842 0.00000 0.05000 0.05000 1.79497 A5 2.81538 0.00257 0.00000 0.00164 0.00164 2.81702 A6 0.86128 -0.00161 0.00000 -0.00103 -0.00103 0.86026 A7 1.32769 0.02629 0.00000 0.01676 0.01676 1.34445 A8 1.98145 0.00219 0.00000 0.00139 0.00139 1.98285 D1 -3.15349 0.00151 0.00000 0.00096 0.00096 -3.15253 D2 0.00462 -0.00214 0.00000 -0.00137 -0.00137 0.00325 D3 -0.00541 -0.00127 0.00000 -0.00081 -0.00081 -0.00622 D4 -3.14568 0.00100 0.00000 0.00064 0.00064 -3.14504 D5 3.12190 0.00351 0.00000 0.00224 0.00224 3.12413 D6 0.01891 -0.00464 0.00000 -0.00296 -0.00296 0.01595 D7 -0.00740 0.00023 0.00000 0.00015 0.00015 -0.00725 B3 1.85193 0.03011 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.078421 0.000450 NO RMS Force 0.024677 0.000300 NO Maximum Displacement 0.050000 0.001800 NO RMS Displacement 0.015402 0.001200 NO Predicted change in Energy=-6.231090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089588( 1) 3 3 O 1 1.320557( 2) 2 112.315( 10) 4 4 H 3 0.980000( 3) 1 114.580( 11) 2 -180.627( 18) 0 5 5 O 1 1.252361( 4) 3 125.881( 12) 4 0.186( 19) 0 6 6 C 5 3.337460( 5) 1 102.844( 13) 3 -0.357( 20) 0 7 7 H 6 1.089978( 6) 5 161.403( 14) 1 -180.198( 21) 0 8 8 O 6 1.336538( 7) 5 49.289( 15) 1 179.000( 22) 0 9 9 O 6 1.248580( 8) 5 77.031( 16) 1 0.914( 23) 0 10 10 H 8 1.021664( 9) 6 113.609( 17) 5 -0.415( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089588 3 8 0 1.221660 0.000000 -0.501416 4 1 0 1.260410 -0.009749 -1.480601 5 8 0 -1.064286 -0.014401 -0.659922 6 6 0 0.020043 -0.029744 -3.816286 7 1 0 0.026968 -0.039427 -4.906199 8 8 0 -1.220992 -0.054307 -3.320743 9 8 0 1.079704 -0.034790 -3.155950 10 1 0 -1.254042 -0.048131 -2.299632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089588 0.000000 3 O 1.320557 2.005928 0.000000 4 H 1.944456 2.862622 0.980000 0.000000 5 O 1.252361 2.047851 2.291480 2.465309 0.000000 6 C 3.816455 4.906005 3.526064 2.644681 3.337460 7 H 4.906432 5.995977 4.564094 3.641014 4.384328 8 O 3.538517 4.576548 3.730697 3.089574 2.665731 9 O 3.335715 4.380818 2.658555 1.685252 3.290481 10 H 2.619780 3.614104 3.060228 2.644760 1.650999 6 7 8 9 10 6 C 0.000000 7 H 1.089978 0.000000 8 O 1.336538 2.017746 0.000000 9 O 1.248580 2.042461 2.306674 0.000000 10 H 1.980875 2.904351 1.021664 2.485926 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899734 0.182223 0.003097 2 1 0 -2.984591 0.283005 -0.008287 3 8 0 -1.513405 -1.080555 -0.000562 4 1 0 -0.541945 -1.209648 -0.000362 5 8 0 -1.144154 1.180975 0.003345 6 6 0 1.898459 -0.190539 0.013083 7 1 0 2.983107 -0.298187 0.014738 8 8 0 1.520040 1.091141 -0.007616 9 8 0 1.143109 -1.184527 -0.006580 10 1 0 0.506349 1.218458 -0.011869 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8460504 2.2920247 1.6465410 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.3033520765 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408095589 A.U. after 13 cycles Convg = 0.5033D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013799805 -0.001844441 0.001443789 2 1 -0.000181049 0.000721048 0.000017794 3 8 0.008612202 0.000745093 0.021689515 4 1 0.001858109 -0.000363551 -0.026746321 5 8 0.003177755 0.000435850 0.002038871 6 6 0.000172567 -0.004517434 0.000118418 7 1 -0.001008427 0.001362295 -0.000144789 8 8 0.002784635 0.001530869 0.003495224 9 8 -0.002012060 0.001810787 0.000970261 10 1 0.000396072 0.000119484 -0.002882762 ------------------------------------------------------------------- Cartesian Forces: Max 0.026746321 RMS 0.007158769 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000018( 1) 3 O 1 0.011606( 2) 2 0.000577( 10) 4 H 3 0.026801( 3) 1 0.001479( 11) 2 0.001379( 18) 0 5 O 1 -0.004886( 4) 3 0.000308( 12) 4 -0.001548( 19) 0 6 C 5 -0.001365( 5) 1 -0.002558( 13) 3 -0.000648( 20) 0 7 H 6 0.000126( 6) 5 -0.002045( 14) 1 0.000903( 21) 0 8 O 6 -0.002757( 7) 5 -0.005094( 15) 1 0.002912( 22) 0 9 O 6 -0.001202( 8) 5 -0.004478( 16) 1 -0.004128( 23) 0 10 H 8 -0.002893( 9) 6 -0.000590( 17) 5 0.000230( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026801167 RMS 0.006412776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 2 ITU= 0 0 -1 -1 1 0 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.99044. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05902 0.00002 -0.00010 0.00000 -0.00010 2.05892 B2 2.49549 0.01161 0.02488 0.00000 0.02488 2.52037 B4 2.36662 -0.00489 -0.00917 0.00000 -0.00917 2.35745 B5 6.30689 -0.00137 -0.00576 0.00000 -0.00576 6.30113 B6 2.05976 0.00013 0.00027 0.00000 0.00027 2.06003 B7 2.52569 -0.00276 -0.00499 0.00000 -0.00499 2.52070 B8 2.35947 -0.00120 -0.00204 0.00000 -0.00204 2.35743 B9 1.93067 -0.00289 -0.00983 0.00000 -0.00983 1.92084 A1 1.96027 0.00058 -0.00604 0.00000 -0.00604 1.95423 A2 1.99980 0.00148 -0.00058 0.00000 -0.00058 1.99922 A3 2.19703 0.00031 0.00202 0.00000 0.00202 2.19905 A4 1.79497 -0.00256 -0.00052 0.00000 -0.00052 1.79444 A5 2.81702 -0.00205 -0.01305 0.00000 -0.01305 2.80397 A6 0.86026 -0.00509 -0.00985 0.00000 -0.00985 0.85040 A7 1.34445 -0.00448 0.00345 0.00000 0.00345 1.34790 A8 1.98285 -0.00059 0.00541 0.00000 0.00541 1.98826 D1 -3.15253 0.00138 0.01131 0.00000 0.01131 -3.14123 D2 0.00325 -0.00155 -0.00307 0.00000 -0.00307 0.00018 D3 -0.00622 -0.00065 0.00538 0.00000 0.00538 -0.00085 D4 -3.14504 0.00090 0.00650 0.00000 0.00650 -3.13854 D5 3.12413 0.00291 0.01855 0.00000 0.01855 3.14268 D6 0.01595 -0.00413 -0.01422 0.00000 -0.01422 0.00173 D7 -0.00725 0.00023 0.00687 0.00000 0.00687 -0.00039 B3 1.85193 0.02680 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.011606 0.000450 NO RMS Force 0.003418 0.000300 NO Maximum Displacement 0.024878 0.001800 NO RMS Displacement 0.009159 0.001200 NO Predicted change in Energy=-3.241300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089533( 1) 3 3 O 1 1.333722( 2) 2 111.969( 10) 4 4 H 3 0.980000( 3) 1 114.547( 11) 2 -179.979( 18) 0 5 5 O 1 1.247510( 4) 3 125.996( 12) 4 0.011( 19) 0 6 6 C 5 3.334413( 5) 1 102.814( 13) 3 -0.049( 20) 0 7 7 H 6 1.090121( 6) 5 160.656( 14) 1 -179.825( 21) 0 8 8 O 6 1.333897( 7) 5 48.724( 15) 1 180.062( 22) 0 9 9 O 6 1.247499( 8) 5 77.229( 16) 1 0.099( 23) 0 10 10 H 8 1.016463( 9) 6 113.919( 17) 5 -0.022( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089533 3 8 0 1.236874 0.000000 -0.498956 4 1 0 1.280946 0.000327 -1.477965 5 8 0 -1.057549 0.000184 -0.661718 6 6 0 0.040162 0.003394 -3.810262 7 1 0 0.037812 0.005463 -4.900379 8 8 0 -1.196126 0.003569 -3.309390 9 8 0 1.098194 0.001108 -3.149342 10 1 0 -1.229190 0.001967 -2.293466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089533 0.000000 3 O 1.333722 2.013245 0.000000 4 H 1.955813 2.869297 0.980000 0.000000 5 O 1.247510 2.045799 2.300190 2.476857 0.000000 6 C 3.810475 4.899961 3.520920 2.641811 3.334413 7 H 4.900528 5.990034 4.561831 3.641199 4.377909 8 O 3.518919 4.558646 3.717263 3.080587 2.651298 9 O 3.335324 4.378824 2.654012 1.681339 3.291733 10 H 2.602095 3.599388 3.049875 2.639285 1.640751 6 7 8 9 10 6 C 0.000000 7 H 1.090121 0.000000 8 O 1.333897 2.013418 0.000000 9 O 1.247499 2.047086 2.299897 0.000000 10 H 1.977859 2.898500 1.016463 2.479767 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895274 0.184760 0.000237 2 1 0 -2.980739 0.278820 0.001176 3 8 0 -1.504960 -1.090571 0.000428 4 1 0 -0.533411 -1.218996 -0.000068 5 8 0 -1.144728 1.181235 -0.000683 6 6 0 1.897297 -0.184190 0.000363 7 1 0 2.983549 -0.275959 0.001491 8 8 0 1.505024 1.090722 0.000349 9 8 0 1.147504 -1.181217 -0.000820 10 1 0 0.495746 1.211367 -0.000393 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8334532 2.3051291 1.6522368 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4739872674 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408384786 A.U. after 13 cycles Convg = 0.1975D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031950 0.000017186 0.000018408 2 1 0.000079506 -0.000014466 0.000004656 3 8 -0.001255603 -0.000002072 0.026200435 4 1 0.001268161 -0.000008392 -0.026212000 5 8 -0.000031348 0.000001291 -0.000012532 6 6 -0.000091342 -0.000014326 -0.000044588 7 1 0.000016211 -0.000005176 0.000000282 8 8 0.000047782 0.000008566 -0.000053146 9 8 -0.000006795 0.000020435 0.000039475 10 1 0.000005376 -0.000003046 0.000059010 ------------------------------------------------------------------- Cartesian Forces: Max 0.026212000 RMS 0.006774333 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000005( 1) 3 O 1 0.000016( 2) 2 0.000030( 10) 4 H 3 0.026243( 3) 1 0.000163( 11) 2 -0.000027( 18) 0 5 O 1 0.000057( 4) 3 0.000178( 12) 4 -0.000001( 19) 0 6 C 5 -0.000010( 5) 1 0.000126( 13) 3 -0.000024( 20) 0 7 H 6 0.000000( 6) 5 0.000033( 14) 1 -0.000004( 21) 0 8 O 6 -0.000047( 7) 5 -0.000078( 15) 1 0.000012( 22) 0 9 O 6 0.000015( 8) 5 -0.000087( 16) 1 -0.000047( 23) 0 10 H 8 0.000059( 9) 6 -0.000014( 17) 5 -0.000005( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026242508 RMS 0.005357133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 7 ITU= 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00263 0.01002 0.02189 0.02785 0.07768 Eigenvalues --- 0.08887 0.13142 0.20133 0.21881 0.25028 Eigenvalues --- 0.25840 0.27202 0.34831 0.34895 0.38609 Eigenvalues --- 0.41743 0.55044 0.57839 0.65129 0.78931 Eigenvalues --- 0.81255 0.91723 1.576621000.00000 RFO step: Lambda=-3.28928734D-07 EMin= 2.62559811D-03 Quartic linear search produced a step of 0.38216. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05892 0.00000 0.00000 0.00002 0.00002 2.05894 B2 2.52037 0.00002 -0.00009 -0.00008 -0.00017 2.52020 B4 2.35745 0.00006 0.00003 0.00005 0.00009 2.35754 B5 6.30113 -0.00001 0.00002 -0.00073 -0.00071 6.30042 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52070 -0.00005 0.00002 -0.00011 -0.00010 2.52060 B8 2.35743 0.00002 0.00001 0.00005 0.00005 2.35749 B9 1.92084 0.00006 0.00004 0.00021 0.00024 1.92108 A1 1.95423 0.00003 0.00002 0.00009 0.00011 1.95434 A2 1.99922 0.00016 0.00000 0.00051 0.00051 1.99973 A3 2.19905 0.00018 -0.00001 0.00016 0.00015 2.19920 A4 1.79444 0.00013 0.00000 0.00018 0.00018 1.79462 A5 2.80397 0.00003 0.00005 0.00035 0.00040 2.80437 A6 0.85040 -0.00008 0.00004 0.00011 0.00014 0.85054 A7 1.34790 -0.00009 -0.00001 -0.00032 -0.00033 1.34757 A8 1.98826 -0.00001 -0.00002 -0.00027 -0.00029 1.98797 D1 -3.14123 -0.00003 -0.00004 -0.00049 -0.00053 -3.14176 D2 0.00018 0.00000 0.00001 -0.00029 -0.00028 -0.00009 D3 -0.00085 -0.00002 -0.00002 0.00123 0.00121 0.00037 D4 -3.13854 0.00000 -0.00002 -0.00458 -0.00460 -3.14314 D5 3.14268 0.00001 -0.00007 -0.00178 -0.00185 3.14083 D6 0.00173 -0.00005 0.00005 -0.00259 -0.00254 -0.00081 D7 -0.00039 -0.00001 -0.00003 0.00049 0.00047 0.00008 B3 1.85193 0.02624 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004602 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-1.300776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089543( 1) 3 3 O 1 1.333630( 2) 2 111.976( 10) 4 4 H 3 0.980000( 3) 1 114.576( 11) 2 -180.009( 18) 0 5 5 O 1 1.247557( 4) 3 126.005( 12) 4 -0.005( 19) 0 6 6 C 5 3.334039( 5) 1 102.824( 13) 3 0.021( 20) 0 7 7 H 6 1.090121( 6) 5 160.679( 14) 1 -180.089( 21) 0 8 8 O 6 1.333846( 7) 5 48.733( 15) 1 179.956( 22) 0 9 9 O 6 1.247528( 8) 5 77.210( 16) 1 -0.047( 23) 0 10 10 H 8 1.016592( 9) 6 113.902( 17) 5 0.005( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089543 3 8 0 1.236732 0.000000 -0.499062 4 1 0 1.281196 -0.000147 -1.478052 5 8 0 -1.057765 -0.000075 -0.661461 6 6 0 0.038414 -0.001450 -3.810144 7 1 0 0.036014 -0.002420 -4.900262 8 8 0 -1.197674 -0.001818 -3.308914 9 8 0 1.096550 -0.000388 -3.149331 10 1 0 -1.230136 -0.001123 -2.292840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089543 0.000000 3 O 1.333630 2.013249 0.000000 4 H 1.956042 2.869496 0.980000 0.000000 5 O 1.247557 2.045698 2.300237 2.477410 0.000000 6 C 3.810338 4.899837 3.521254 2.642567 3.334039 7 H 4.900395 5.989914 4.562050 3.641703 4.377647 8 O 3.518996 4.558601 3.717742 3.081696 2.651148 9 O 3.334772 4.378410 2.653974 1.681448 3.290984 10 H 2.601990 3.599132 3.050095 2.640202 1.640461 6 7 8 9 10 6 C 0.000000 7 H 1.090121 0.000000 8 O 1.333846 2.013548 0.000000 9 O 1.247528 2.047071 2.299767 0.000000 10 H 1.977733 2.898584 1.016592 2.479323 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895093 0.185121 -0.000095 2 1 0 -2.980507 0.279886 -0.000517 3 8 0 -1.505490 -1.090331 -0.000270 4 1 0 -0.534077 -1.219776 -0.000051 5 8 0 -1.144138 1.181346 0.000402 6 6 0 1.897270 -0.184543 -0.000078 7 1 0 2.983467 -0.276967 -0.000624 8 8 0 1.505451 1.090456 -0.000272 9 8 0 1.146928 -1.181193 0.000413 10 1 0 0.496051 1.211170 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8340357 2.3052017 1.6523206 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4775724265 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384777 A.U. after 9 cycles Convg = 0.2061D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141807 -0.000006530 0.000003185 2 1 0.000102468 0.000006982 -0.000000663 3 8 -0.001165607 -0.000000945 0.026190778 4 1 0.001188732 0.000005994 -0.026195007 5 8 0.000015096 -0.000004039 -0.000002808 6 6 -0.000022460 -0.000024618 0.000001173 7 1 -0.000002441 0.000013135 0.000001919 8 8 0.000021824 0.000003731 0.000005110 9 8 0.000010938 0.000000718 -0.000000955 10 1 -0.000006743 0.000005572 -0.000002732 ------------------------------------------------------------------- Cartesian Forces: Max 0.026195007 RMS 0.006769884 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000023( 2) 2 -0.000016( 10) 4 H 3 0.026222( 3) 1 -0.000002( 11) 2 0.000013( 18) 0 5 O 1 -0.000015( 4) 3 -0.000006( 12) 4 0.000004( 19) 0 6 C 5 -0.000004( 5) 1 0.000011( 13) 3 0.000014( 20) 0 7 H 6 -0.000002( 6) 5 -0.000005( 14) 1 0.000009( 21) 0 8 O 6 -0.000013( 7) 5 -0.000007( 15) 1 0.000014( 22) 0 9 O 6 0.000009( 8) 5 0.000016( 16) 1 -0.000002( 23) 0 10 H 8 -0.000003( 9) 6 0.000013( 17) 5 0.000010( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026221964 RMS 0.005352546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 8 7 DE= 9.51D-09 DEPred=-1.30D-07 R=-7.31D-02 Trust test=-7.31D-02 RLast= 5.87D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00317 0.01003 0.02200 0.02783 0.07761 Eigenvalues --- 0.08912 0.13149 0.20012 0.21889 0.25016 Eigenvalues --- 0.26092 0.27096 0.34831 0.34896 0.38579 Eigenvalues --- 0.41866 0.55172 0.57721 0.65145 0.78919 Eigenvalues --- 0.81251 0.91787 1.602221000.00000 RFO step: Lambda=-2.35107789D-07 EMin= 3.16993377D-03 Quartic linear search produced a step of -0.65199. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05894 0.00000 -0.00001 0.00001 0.00000 2.05893 B2 2.52020 0.00002 0.00011 -0.00003 0.00008 2.52028 B4 2.35754 -0.00001 -0.00006 0.00003 -0.00003 2.35752 B5 6.30042 0.00000 0.00046 -0.00069 -0.00023 6.30019 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52060 -0.00001 0.00006 -0.00008 -0.00002 2.52059 B8 2.35749 0.00001 -0.00004 0.00003 0.00000 2.35748 B9 1.92108 0.00000 -0.00016 0.00012 -0.00004 1.92104 A1 1.95434 -0.00002 -0.00007 0.00002 -0.00005 1.95429 A2 1.99973 0.00000 -0.00033 0.00031 -0.00003 1.99970 A3 2.19920 -0.00001 -0.00010 0.00011 0.00001 2.19921 A4 1.79462 0.00001 -0.00012 0.00007 -0.00004 1.79458 A5 2.80437 -0.00001 -0.00026 0.00017 -0.00010 2.80428 A6 0.85054 -0.00001 -0.00009 0.00007 -0.00002 0.85052 A7 1.34757 0.00002 0.00022 -0.00016 0.00005 1.34762 A8 1.98797 0.00001 0.00019 -0.00010 0.00009 1.98806 D1 -3.14176 0.00001 0.00035 -0.00006 0.00028 -3.14148 D2 -0.00009 0.00000 0.00018 0.00013 0.00031 0.00022 D3 0.00037 0.00001 -0.00079 -0.00157 -0.00236 -0.00199 D4 -3.14314 0.00001 0.00300 0.00619 0.00919 -3.13395 D5 3.14083 0.00001 0.00121 0.00152 0.00273 3.14356 D6 -0.00081 0.00000 0.00166 0.00242 0.00408 0.00327 D7 0.00008 0.00001 -0.00030 -0.00082 -0.00113 -0.00105 B3 1.85193 0.02622 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009192 0.001800 NO RMS Displacement 0.002195 0.001200 NO Predicted change in Energy=-1.134980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089541( 1) 3 3 O 1 1.333673( 2) 2 111.973( 10) 4 4 H 3 0.980000( 3) 1 114.574( 11) 2 -179.993( 18) 0 5 5 O 1 1.247543( 4) 3 126.006( 12) 4 0.013( 19) 0 6 6 C 5 3.333918( 5) 1 102.822( 13) 3 -0.114( 20) 0 7 7 H 6 1.090123( 6) 5 160.673( 14) 1 -179.562( 21) 0 8 8 O 6 1.333836( 7) 5 48.731( 15) 1 180.113( 22) 0 9 9 O 6 1.247526( 8) 5 77.213( 16) 1 0.187( 23) 0 10 10 H 8 1.016573( 9) 6 113.907( 17) 5 -0.060( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089541 3 8 0 1.236797 0.000000 -0.499016 4 1 0 1.281281 0.000105 -1.478006 5 8 0 -1.057727 -0.000105 -0.661497 6 6 0 0.038678 0.006112 -3.809967 7 1 0 0.036272 0.010605 -4.900079 8 8 0 -1.197431 0.005933 -3.308815 9 8 0 1.096790 0.002241 -3.149129 10 1 0 -1.230041 0.002707 -2.292770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089541 0.000000 3 O 1.333673 2.013251 0.000000 4 H 1.956063 2.869491 0.980000 0.000000 5 O 1.247543 2.045708 2.300270 2.477427 0.000000 6 C 3.810169 4.899665 3.521069 2.642375 3.333918 7 H 4.900225 5.989739 4.561878 3.641530 4.377502 8 O 3.518825 4.558444 3.717589 3.081543 2.651009 9 O 3.334661 4.378273 2.653810 1.681278 3.290936 10 H 2.601884 3.599033 3.050057 2.640186 1.640352 6 7 8 9 10 6 C 0.000000 7 H 1.090123 0.000000 8 O 1.333836 2.013496 0.000000 9 O 1.247526 2.047094 2.299774 0.000000 10 H 1.977763 2.898563 1.016573 2.479413 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895016 0.185121 0.000637 2 1 0 -2.980433 0.279811 0.002376 3 8 0 -1.505375 -1.090365 0.000650 4 1 0 -0.533957 -1.219763 -0.000778 5 8 0 -1.144099 1.181356 -0.001216 6 6 0 1.897180 -0.184525 0.000695 7 1 0 2.983382 -0.276865 0.003446 8 8 0 1.505351 1.090461 0.000506 9 8 0 1.146879 -1.181203 -0.001429 10 1 0 0.495980 1.211248 -0.001120 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8338906 2.3054366 1.6524306 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4813728796 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384674 A.U. after 9 cycles Convg = 0.2586D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090899 -0.000020463 0.000001752 2 1 0.000097837 -0.000001225 0.000000632 3 8 -0.001203606 -0.000002546 0.026211947 4 1 0.001192843 0.000004873 -0.026198630 5 8 0.000004191 0.000011418 -0.000002991 6 6 -0.000030229 0.000046527 -0.000007251 7 1 0.000006332 -0.000034801 0.000002190 8 8 0.000012620 -0.000011308 -0.000009945 9 8 0.000010726 0.000001913 -0.000007257 10 1 0.000000186 0.000005612 0.000009554 ------------------------------------------------------------------- Cartesian Forces: Max 0.026211947 RMS 0.006773304 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000001( 1) 3 O 1 -0.000015( 2) 2 -0.000006( 10) 4 H 3 0.026226( 3) 1 0.000004( 11) 2 -0.000002( 18) 0 5 O 1 0.000005( 4) 3 0.000019( 12) 4 0.000006( 19) 0 6 C 5 0.000012( 5) 1 0.000056( 13) 3 0.000010( 20) 0 7 H 6 -0.000002( 6) 5 0.000013( 14) 1 -0.000024( 21) 0 8 O 6 -0.000012( 7) 5 -0.000012( 15) 1 -0.000014( 22) 0 9 O 6 0.000005( 8) 5 0.000028( 16) 1 -0.000004( 23) 0 10 H 8 0.000010( 9) 6 -0.000001( 17) 5 0.000010( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026225772 RMS 0.005353338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 8 9 7 DE= 1.12D-07 DEPred=-1.13D-07 R=-9.86D-01 Trust test=-9.86D-01 RLast= 5.24D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00331 0.01003 0.02226 0.02780 0.07748 Eigenvalues --- 0.08922 0.13157 0.19935 0.21923 0.24982 Eigenvalues --- 0.26258 0.27039 0.34830 0.34897 0.38549 Eigenvalues --- 0.41934 0.55286 0.57682 0.65159 0.78912 Eigenvalues --- 0.81249 0.91795 1.615971000.00000 RFO step: Lambda=-4.65808607D-07 EMin= 3.31016453D-03 Quartic linear search produced a step of -0.82918. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05893 0.00000 -0.00001 0.00001 0.00000 2.05893 B2 2.52028 -0.00001 0.00008 -0.00008 0.00000 2.52028 B4 2.35752 0.00001 -0.00005 0.00005 0.00000 2.35751 B5 6.30019 0.00001 0.00077 -0.00070 0.00007 6.30026 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52059 -0.00001 0.00009 -0.00011 -0.00001 2.52057 B8 2.35748 0.00001 -0.00004 0.00005 0.00001 2.35749 B9 1.92104 0.00001 -0.00017 0.00018 0.00001 1.92105 A1 1.95429 -0.00001 -0.00005 0.00004 -0.00001 1.95428 A2 1.99970 0.00000 -0.00040 0.00042 0.00002 1.99972 A3 2.19921 0.00002 -0.00014 0.00014 0.00001 2.19922 A4 1.79458 0.00006 -0.00011 0.00013 0.00002 1.79460 A5 2.80428 0.00001 -0.00025 0.00024 -0.00001 2.80427 A6 0.85052 -0.00001 -0.00010 0.00007 -0.00003 0.85049 A7 1.34762 0.00003 0.00023 -0.00020 0.00003 1.34765 A8 1.98806 0.00000 0.00017 -0.00014 0.00003 1.98809 D1 -3.14148 0.00000 0.00021 -0.00030 -0.00009 -3.14157 D2 0.00022 0.00001 -0.00003 -0.00025 -0.00028 -0.00006 D3 -0.00199 0.00001 0.00095 0.00206 0.00301 0.00102 D4 -3.13395 -0.00002 -0.00381 -0.00853 -0.01234 -3.14628 D5 3.14356 -0.00001 -0.00073 -0.00226 -0.00299 3.14057 D6 0.00327 0.00000 -0.00128 -0.00385 -0.00513 -0.00186 D7 -0.00105 0.00001 0.00055 0.00107 0.00162 0.00058 B3 1.85193 0.02623 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012337 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-7.247880D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089540( 1) 3 3 O 1 1.333673( 2) 2 111.972( 10) 4 4 H 3 0.980000( 3) 1 114.575( 11) 2 -179.998( 18) 0 5 5 O 1 1.247543( 4) 3 126.006( 12) 4 -0.003( 19) 0 6 6 C 5 3.333956( 5) 1 102.823( 13) 3 0.058( 20) 0 7 7 H 6 1.090121( 6) 5 160.673( 14) 1 -180.269( 21) 0 8 8 O 6 1.333828( 7) 5 48.729( 15) 1 179.941( 22) 0 9 9 O 6 1.247531( 8) 5 77.215( 16) 1 -0.107( 23) 0 10 10 H 8 1.016576( 9) 6 113.909( 17) 5 0.033( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089540 3 8 0 1.236802 0.000000 -0.499004 4 1 0 1.281312 0.000024 -1.477993 5 8 0 -1.057724 0.000085 -0.661501 6 6 0 0.038640 -0.003008 -3.810031 7 1 0 0.036200 -0.005553 -4.900147 8 8 0 -1.197437 -0.002936 -3.308820 9 8 0 1.096790 -0.000830 -3.149239 10 1 0 -1.230026 -0.001276 -2.292768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089540 0.000000 3 O 1.333673 2.013244 0.000000 4 H 1.956074 2.869493 0.980000 0.000000 5 O 1.247543 2.045709 2.300272 2.477448 0.000000 6 C 3.810228 4.899725 3.521150 2.642469 3.333956 7 H 4.900284 5.989799 4.561966 3.641631 4.377536 8 O 3.518828 4.558447 3.717606 3.081580 2.651005 9 O 3.334764 4.378378 2.653930 1.681402 3.291014 10 H 2.601874 3.599024 3.050054 2.640204 1.640342 6 7 8 9 10 6 C 0.000000 7 H 1.090121 0.000000 8 O 1.333828 2.013501 0.000000 9 O 1.247531 2.047084 2.299771 0.000000 10 H 1.977778 2.898581 1.016576 2.479439 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895043 0.185110 -0.000332 2 1 0 -2.980461 0.279794 -0.001174 3 8 0 -1.505408 -1.090378 -0.000408 4 1 0 -0.533992 -1.219797 0.000355 5 8 0 -1.144125 1.181345 0.000659 6 6 0 1.897217 -0.184487 -0.000411 7 1 0 2.983423 -0.276790 -0.002113 8 8 0 1.505321 1.090470 -0.000265 9 8 0 1.146967 -1.181210 0.000861 10 1 0 0.495944 1.211234 0.000622 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8338663 2.3053560 1.6523865 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4796577302 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384759 A.U. after 9 cycles Convg = 0.1876D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092596 0.000014575 0.000000645 2 1 0.000097361 -0.000001461 0.000001059 3 8 -0.001201528 -0.000001751 0.026204329 4 1 0.001191141 0.000001902 -0.026197042 5 8 0.000005694 -0.000006795 -0.000002361 6 6 -0.000018012 -0.000030529 -0.000003422 7 1 0.000003602 0.000023937 0.000000980 8 8 0.000004910 0.000002758 -0.000008183 9 8 0.000007220 -0.000003068 -0.000002280 10 1 0.000002207 0.000000432 0.000006275 ------------------------------------------------------------------- Cartesian Forces: Max 0.026204329 RMS 0.006772087 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000001( 1) 3 O 1 -0.000012( 2) 2 -0.000005( 10) 4 H 3 0.026224( 3) 1 0.000000( 11) 2 -0.000003( 18) 0 5 O 1 0.000000( 4) 3 0.000002( 12) 4 0.000005( 19) 0 6 C 5 0.000006( 5) 1 0.000027( 13) 3 0.000005( 20) 0 7 H 6 -0.000001( 6) 5 0.000008( 14) 1 0.000016( 21) 0 8 O 6 -0.000007( 7) 5 -0.000007( 15) 1 0.000006( 22) 0 9 O 6 0.000005( 8) 5 0.000014( 16) 1 0.000007( 23) 0 10 H 8 0.000006( 9) 6 -0.000005( 17) 5 0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026224108 RMS 0.005352981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 8 9 10 7 DE= 2.72D-08 DEPred=-7.25D-08 R=-3.76D-01 Trust test=-3.76D-01 RLast= 9.12D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00323 0.01004 0.02248 0.02777 0.07755 Eigenvalues --- 0.08925 0.13161 0.19886 0.21972 0.24945 Eigenvalues --- 0.26364 0.26997 0.34830 0.34897 0.38520 Eigenvalues --- 0.41981 0.55397 0.57672 0.65182 0.78899 Eigenvalues --- 0.81248 0.91797 1.623551000.00000 RFO step: Lambda=-1.65537082D-07 EMin= 3.23096401D-03 Quartic linear search produced a step of -0.66775. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05893 0.00000 -0.00001 0.00001 0.00000 2.05894 B2 2.52028 -0.00001 0.00006 -0.00008 -0.00002 2.52026 B4 2.35751 0.00000 -0.00004 0.00004 0.00000 2.35752 B5 6.30026 0.00001 0.00058 -0.00053 0.00005 6.30031 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52057 -0.00001 0.00009 -0.00008 0.00001 2.52058 B8 2.35749 0.00000 -0.00004 0.00004 0.00000 2.35749 B9 1.92105 0.00001 -0.00014 0.00015 0.00001 1.92106 A1 1.95428 -0.00001 -0.00004 0.00004 0.00001 1.95429 A2 1.99972 0.00000 -0.00033 0.00033 0.00000 1.99972 A3 2.19922 0.00000 -0.00011 0.00010 -0.00001 2.19920 A4 1.79460 0.00003 -0.00011 0.00010 0.00000 1.79460 A5 2.80427 0.00001 -0.00020 0.00021 0.00001 2.80428 A6 0.85049 -0.00001 -0.00006 0.00006 0.00000 0.85049 A7 1.34765 0.00001 0.00016 -0.00017 -0.00001 1.34764 A8 1.98809 0.00000 0.00012 -0.00015 -0.00003 1.98806 D1 -3.14157 0.00000 0.00023 -0.00019 0.00004 -3.14152 D2 -0.00006 0.00001 0.00016 0.00004 0.00020 0.00015 D3 0.00102 0.00001 -0.00124 -0.00098 -0.00222 -0.00121 D4 -3.14628 0.00002 0.00517 0.00436 0.00953 -3.13675 D5 3.14057 0.00001 0.00141 0.00068 0.00209 3.14265 D6 -0.00186 0.00001 0.00240 0.00141 0.00380 0.00194 D7 0.00058 0.00000 -0.00064 -0.00059 -0.00123 -0.00065 B3 1.85193 0.02622 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009530 0.001800 NO RMS Displacement 0.002200 0.001200 NO Predicted change in Energy=-4.924813D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089542( 1) 3 3 O 1 1.333665( 2) 2 111.973( 10) 4 4 H 3 0.980000( 3) 1 114.575( 11) 2 -179.996( 18) 0 5 5 O 1 1.247544( 4) 3 126.005( 12) 4 0.008( 19) 0 6 6 C 5 3.333983( 5) 1 102.823( 13) 3 -0.069( 20) 0 7 7 H 6 1.090122( 6) 5 160.673( 14) 1 -179.723( 21) 0 8 8 O 6 1.333831( 7) 5 48.730( 15) 1 180.061( 22) 0 9 9 O 6 1.247530( 8) 5 77.214( 16) 1 0.111( 23) 0 10 10 H 8 1.016579( 9) 6 113.907( 17) 5 -0.037( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089542 3 8 0 1.236790 0.000000 -0.499012 4 1 0 1.281289 0.000061 -1.478001 5 8 0 -1.057722 -0.000079 -0.661507 6 6 0 0.038669 0.003646 -3.810055 7 1 0 0.036246 0.006426 -4.900170 8 8 0 -1.197415 0.003408 -3.308855 9 8 0 1.096809 0.001364 -3.149246 10 1 0 -1.229985 0.001491 -2.292799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089542 0.000000 3 O 1.333665 2.013244 0.000000 4 H 1.956065 2.869491 0.980000 0.000000 5 O 1.247544 2.045714 2.300258 2.477425 0.000000 6 C 3.810253 4.899751 3.521152 2.642459 3.333983 7 H 4.900309 5.989825 4.561967 3.641623 4.377565 8 O 3.518854 4.558477 3.717604 3.081560 2.651033 9 O 3.334777 4.378392 2.653929 1.681397 3.291026 10 H 2.601883 3.599041 3.050025 2.640150 1.640363 6 7 8 9 10 6 C 0.000000 7 H 1.090122 0.000000 8 O 1.333831 2.013508 0.000000 9 O 1.247530 2.047085 2.299770 0.000000 10 H 1.977765 2.898577 1.016579 2.479409 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895058 0.185097 0.000393 2 1 0 -2.980478 0.279769 0.001425 3 8 0 -1.505399 -1.090374 0.000354 4 1 0 -0.533979 -1.219770 -0.000497 5 8 0 -1.144147 1.181340 -0.000684 6 6 0 1.897229 -0.184484 0.000443 7 1 0 2.983434 -0.276790 0.002190 8 8 0 1.505328 1.090475 0.000245 9 8 0 1.146975 -1.181203 -0.000841 10 1 0 0.495944 1.211207 -0.000720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8339083 2.3053315 1.6523773 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4794776150 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384758 A.U. after 8 cycles Convg = 0.6902D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099104 -0.000014186 0.000001166 2 1 0.000097105 0.000000145 -0.000000047 3 8 -0.001194398 -0.000000983 0.026203248 4 1 0.001192381 0.000002947 -0.026197298 5 8 0.000005092 0.000006683 -0.000002133 6 6 -0.000019295 0.000029130 -0.000003972 7 1 0.000003188 -0.000022619 0.000001404 8 8 0.000008850 -0.000005064 -0.000005027 9 8 0.000007468 0.000001358 -0.000002440 10 1 -0.000001287 0.000002588 0.000005099 ------------------------------------------------------------------- Cartesian Forces: Max 0.026203248 RMS 0.006771948 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 -0.000004( 2) 2 -0.000005( 10) 4 H 3 0.026224( 3) 1 0.000003( 11) 2 0.000000( 18) 0 5 O 1 0.000000( 4) 3 0.000010( 12) 4 0.000002( 19) 0 6 C 5 0.000004( 5) 1 0.000029( 13) 3 0.000006( 20) 0 7 H 6 -0.000001( 6) 5 0.000007( 14) 1 -0.000015( 21) 0 8 O 6 -0.000007( 7) 5 -0.000005( 15) 1 -0.000006( 22) 0 9 O 6 0.000005( 8) 5 0.000014( 16) 1 -0.000003( 23) 0 10 H 8 0.000005( 9) 6 0.000002( 17) 5 0.000005( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026224420 RMS 0.005353044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 8 9 10 11 7 DE= 2.79D-08 DEPred=-4.92D-09 R=-5.66D+00 Trust test=-5.66D+00 RLast= 2.18D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00314 0.01002 0.02285 0.02771 0.07772 Eigenvalues --- 0.08935 0.13174 0.19856 0.22050 0.24910 Eigenvalues --- 0.26438 0.26967 0.34829 0.34898 0.38502 Eigenvalues --- 0.41985 0.55502 0.57668 0.65211 0.78872 Eigenvalues --- 0.81246 0.91808 1.627291000.00000 RFO step: Lambda=-1.28557792D-06 EMin= 3.14137152D-03 Quartic linear search produced a step of -0.72565. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05894 0.00000 -0.00001 0.00001 0.00000 2.05893 B2 2.52026 0.00000 0.00008 -0.00002 0.00006 2.52032 B4 2.35752 0.00000 -0.00005 0.00006 0.00001 2.35753 B5 6.30031 0.00000 0.00059 0.00004 0.00063 6.30095 B6 2.06003 0.00000 0.00000 0.00001 0.00001 2.06004 B7 2.52058 -0.00001 0.00009 -0.00003 0.00006 2.52063 B8 2.35749 0.00001 -0.00004 0.00000 -0.00004 2.35745 B9 1.92106 0.00001 -0.00016 0.00008 -0.00008 1.92098 A1 1.95429 0.00000 -0.00005 0.00005 0.00001 1.95430 A2 1.99972 0.00000 -0.00036 0.00035 -0.00002 1.99970 A3 2.19920 0.00001 -0.00011 0.00019 0.00008 2.19928 A4 1.79460 0.00003 -0.00011 -0.00013 -0.00025 1.79435 A5 2.80428 0.00001 -0.00022 0.00008 -0.00014 2.80414 A6 0.85049 -0.00001 -0.00006 0.00000 -0.00006 0.85043 A7 1.34764 0.00001 0.00018 -0.00014 0.00005 1.34769 A8 1.98806 0.00000 0.00015 -0.00006 0.00009 1.98815 D1 -3.14152 0.00000 0.00022 -0.00022 -0.00001 -3.14153 D2 0.00015 0.00000 0.00003 -0.00031 -0.00028 -0.00014 D3 -0.00121 0.00001 0.00026 0.00350 0.00376 0.00256 D4 -3.13675 -0.00002 -0.00129 -0.01771 -0.01901 -3.15576 D5 3.14265 -0.00001 0.00002 -0.00296 -0.00294 3.13972 D6 0.00194 0.00000 -0.00015 -0.00648 -0.00664 -0.00469 D7 -0.00065 0.00000 0.00019 0.00215 0.00235 0.00169 B3 1.85193 0.02622 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.019007 0.001800 NO RMS Displacement 0.004253 0.001200 NO Predicted change in Energy=-3.415977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089540( 1) 3 3 O 1 1.333697( 2) 2 111.973( 10) 4 4 H 3 0.980000( 3) 1 114.574( 11) 2 -179.997( 18) 0 5 5 O 1 1.247550( 4) 3 126.009( 12) 4 -0.008( 19) 0 6 6 C 5 3.334318( 5) 1 102.809( 13) 3 0.146( 20) 0 7 7 H 6 1.090125( 6) 5 160.665( 14) 1 -180.812( 21) 0 8 8 O 6 1.333862( 7) 5 48.726( 15) 1 179.892( 22) 0 9 9 O 6 1.247509( 8) 5 77.217( 16) 1 -0.269( 23) 0 10 10 H 8 1.016537( 9) 6 113.912( 17) 5 0.097( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089540 3 8 0 1.236817 0.000000 -0.499030 4 1 0 1.281296 0.000053 -1.478020 5 8 0 -1.057780 0.000200 -0.661425 6 6 0 0.039244 -0.007611 -3.810100 7 1 0 0.036871 -0.014883 -4.900198 8 8 0 -1.196920 -0.006733 -3.309016 9 8 0 1.097281 -0.002101 -3.149186 10 1 0 -1.229687 -0.002530 -2.293016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089540 0.000000 3 O 1.333697 2.013274 0.000000 4 H 1.956084 2.869510 0.980000 0.000000 5 O 1.247550 2.045673 2.300337 2.477520 0.000000 6 C 3.810309 4.899803 3.520997 2.642224 3.334318 7 H 4.900359 5.989870 4.561839 3.641445 4.377863 8 O 3.518842 4.558505 3.717411 3.081258 2.651254 9 O 3.334876 4.378450 2.653827 1.681268 3.291390 10 H 2.601934 3.599142 3.049923 2.639936 1.640625 6 7 8 9 10 6 C 0.000000 7 H 1.090125 0.000000 8 O 1.333862 2.013497 0.000000 9 O 1.247509 2.047114 2.299767 0.000000 10 H 1.977816 2.898572 1.016537 2.479477 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895100 0.184888 -0.000878 2 1 0 -2.980540 0.279299 -0.002964 3 8 0 -1.505118 -1.090518 -0.000892 4 1 0 -0.533666 -1.219661 0.001001 5 8 0 -1.144507 1.181376 0.001418 6 6 0 1.897277 -0.184354 -0.001224 7 1 0 2.983493 -0.276444 -0.006407 8 8 0 1.505191 1.090580 -0.000337 9 8 0 1.147160 -1.181145 0.002191 10 1 0 0.495845 1.211258 0.001947 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8335093 2.3052857 1.6523237 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4763634459 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384446 A.U. after 9 cycles Convg = 0.5535D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093503 0.000034890 0.000010927 2 1 0.000104691 -0.000004463 0.000001688 3 8 -0.001230427 -0.000005016 0.026212724 4 1 0.001202152 0.000008596 -0.026197667 5 8 0.000027109 -0.000010182 -0.000025505 6 6 -0.000062450 -0.000103081 -0.000000843 7 1 0.000009388 0.000080146 0.000004419 8 8 0.000019931 0.000000413 -0.000031641 9 8 0.000022595 -0.000006718 -0.000001104 10 1 0.000000514 0.000005414 0.000027003 ------------------------------------------------------------------- Cartesian Forces: Max 0.026212724 RMS 0.006773552 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000002( 1) 3 O 1 -0.000032( 2) 2 -0.000021( 10) 4 H 3 0.026225( 3) 1 0.000022( 11) 2 -0.000009( 18) 0 5 O 1 0.000000( 4) 3 0.000010( 12) 4 0.000021( 19) 0 6 C 5 -0.000001( 5) 1 0.000087( 13) 3 0.000028( 20) 0 7 H 6 -0.000005( 6) 5 0.000021( 14) 1 0.000055( 21) 0 8 O 6 -0.000021( 7) 5 -0.000011( 15) 1 0.000008( 22) 0 9 O 6 0.000019( 8) 5 0.000030( 16) 1 0.000016( 23) 0 10 H 8 0.000027( 9) 6 -0.000003( 17) 5 0.000009( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026225232 RMS 0.005353270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 8 9 10 11 12 7 DE= 3.40D-07 DEPred=-3.42D-07 R=-9.94D-01 Trust test=-9.94D-01 RLast= 1.91D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 0 -1 -1 1 0 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.75917. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05893 0.00000 -0.00001 0.00000 -0.00001 2.05892 B2 2.52032 -0.00003 0.00004 0.00000 0.00004 2.52036 B4 2.35753 0.00000 -0.00006 0.00000 -0.00006 2.35747 B5 6.30095 0.00000 0.00014 0.00000 0.00014 6.30108 B6 2.06004 0.00000 -0.00001 0.00000 -0.00001 2.06003 B7 2.52063 -0.00002 0.00005 0.00000 0.00005 2.52068 B8 2.35745 0.00002 -0.00001 0.00000 -0.00001 2.35744 B9 1.92098 0.00003 -0.00011 0.00000 -0.00011 1.92087 A1 1.95430 -0.00002 -0.00005 0.00000 -0.00005 1.95425 A2 1.99970 0.00002 -0.00037 0.00000 -0.00037 1.99933 A3 2.19928 0.00001 -0.00017 0.00000 -0.00017 2.19910 A4 1.79435 0.00009 0.00007 0.00000 0.00007 1.79442 A5 2.80414 0.00002 -0.00012 0.00000 -0.00012 2.80401 A6 0.85043 -0.00001 -0.00002 0.00000 -0.00002 0.85041 A7 1.34769 0.00003 0.00016 0.00000 0.00016 1.34785 A8 1.98815 0.00000 0.00009 0.00000 0.00009 1.98823 D1 -3.14153 -0.00001 0.00023 0.00000 0.00023 -3.14130 D2 -0.00014 0.00002 0.00025 0.00000 0.00025 0.00011 D3 0.00256 0.00003 -0.00258 0.00000 -0.00258 -0.00003 D4 -3.15576 0.00005 0.01308 0.00000 0.01308 -3.14268 D5 3.13972 0.00001 0.00225 0.00000 0.00225 3.14197 D6 -0.00469 0.00002 0.00488 0.00000 0.00488 0.00018 D7 0.00169 0.00001 -0.00158 0.00000 -0.00158 0.00011 B3 1.85193 0.02623 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.013076 0.001800 NO RMS Displacement 0.002954 0.001200 NO Predicted change in Energy=-6.858102D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089535( 1) 3 3 O 1 1.333716( 2) 2 111.970( 10) 4 4 H 3 0.980000( 3) 1 114.553( 11) 2 -179.983( 18) 0 5 5 O 1 1.247520( 4) 3 125.999( 12) 4 0.006( 19) 0 6 6 C 5 3.334390( 5) 1 102.813( 13) 3 -0.002( 20) 0 7 7 H 6 1.090122( 6) 5 160.658( 14) 1 -180.063( 21) 0 8 8 O 6 1.333888( 7) 5 48.725( 15) 1 180.021( 22) 0 9 9 O 6 1.247501( 8) 5 77.226( 16) 1 0.010( 23) 0 10 10 H 8 1.016481( 9) 6 113.917( 17) 5 0.007( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089535 3 8 0 1.236861 0.000000 -0.498974 4 1 0 1.281030 0.000261 -1.477978 5 8 0 -1.057605 0.000187 -0.661648 6 6 0 0.039942 0.000743 -3.810226 7 1 0 0.037581 0.000563 -4.900346 8 8 0 -1.196316 0.001088 -3.309304 9 8 0 1.097978 0.000335 -3.149302 10 1 0 -1.229308 0.000884 -2.293358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089535 0.000000 3 O 1.333716 2.013252 0.000000 4 H 1.955878 2.869349 0.980000 0.000000 5 O 1.247520 2.045768 2.300225 2.477017 0.000000 6 C 3.810435 4.899924 3.520938 2.641908 3.334390 7 H 4.900490 5.989998 4.561836 3.641259 4.377898 8 O 3.518901 4.558613 3.717298 3.080747 2.651287 9 O 3.335215 4.378732 2.653964 1.681318 3.291650 10 H 2.602055 3.599328 3.049886 2.639440 1.640720 6 7 8 9 10 6 C 0.000000 7 H 1.090122 0.000000 8 O 1.333888 2.013434 0.000000 9 O 1.247501 2.047095 2.299866 0.000000 10 H 1.977849 2.898515 1.016481 2.479698 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895232 0.184791 -0.000032 2 1 0 -2.980692 0.278934 0.000179 3 8 0 -1.504997 -1.090558 0.000110 4 1 0 -0.533471 -1.219155 0.000190 5 8 0 -1.144675 1.181270 -0.000177 6 6 0 1.897292 -0.184230 -0.000019 7 1 0 2.983539 -0.276071 -0.000412 8 8 0 1.505064 1.090688 0.000184 9 8 0 1.147419 -1.181201 -0.000095 10 1 0 0.495769 1.211341 0.000170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8334680 2.3051683 1.6522578 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4745877083 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384827 A.U. after 8 cycles Convg = 0.9971D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046691 0.000021452 0.000016635 2 1 0.000085561 -0.000012059 0.000003953 3 8 -0.001249606 -0.000002781 0.026203659 4 1 0.001252323 -0.000004291 -0.026208656 5 8 -0.000017290 -0.000001474 -0.000015673 6 6 -0.000084889 -0.000035800 -0.000034421 7 1 0.000015297 0.000015381 0.000001390 8 8 0.000041097 0.000006604 -0.000047520 9 8 0.000000053 0.000013930 0.000029253 10 1 0.000004145 -0.000000962 0.000051380 ------------------------------------------------------------------- Cartesian Forces: Max 0.026208656 RMS 0.006774177 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000004( 1) 3 O 1 0.000004( 2) 2 0.000018( 10) 4 H 3 0.026238( 3) 1 0.000129( 11) 2 -0.000023( 18) 0 5 O 1 0.000044( 4) 3 0.000138( 12) 4 0.000004( 19) 0 6 C 5 -0.000008( 5) 1 0.000117( 13) 3 -0.000012( 20) 0 7 H 6 -0.000001( 6) 5 0.000032( 14) 1 0.000010( 21) 0 8 O 6 -0.000040( 7) 5 -0.000063( 15) 1 0.000011( 22) 0 9 O 6 0.000016( 8) 5 -0.000058( 16) 1 -0.000032( 23) 0 10 H 8 0.000051( 9) 6 -0.000011( 17) 5 -0.000002( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026238464 RMS 0.005356164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 2 8 9 10 11 12 13 ITU= 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00318 0.00996 0.02236 0.02773 0.07795 Eigenvalues --- 0.08936 0.13162 0.19853 0.22131 0.24850 Eigenvalues --- 0.26392 0.27015 0.34829 0.34898 0.38464 Eigenvalues --- 0.42054 0.55678 0.57666 0.65259 0.78825 Eigenvalues --- 0.81243 0.91848 1.631081000.00000 RFO step: Lambda=-1.04830306D-07 EMin= 3.18490635D-03 Quartic linear search produced a step of 1.01322. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05892 0.00000 0.00000 0.00001 0.00001 2.05894 B2 2.52036 0.00000 -0.00001 -0.00009 -0.00011 2.52025 B4 2.35747 0.00004 0.00002 0.00002 0.00004 2.35751 B5 6.30108 -0.00001 -0.00004 -0.00084 -0.00089 6.30020 B6 2.06003 0.00000 0.00000 -0.00001 0.00000 2.06003 B7 2.52068 -0.00004 -0.00002 -0.00012 -0.00013 2.52055 B8 2.35744 0.00002 0.00000 0.00006 0.00007 2.35750 B9 1.92087 0.00005 0.00003 0.00017 0.00020 1.92107 A1 1.95425 0.00002 0.00002 0.00001 0.00003 1.95428 A2 1.99933 0.00013 0.00012 0.00028 0.00040 1.99973 A3 2.19910 0.00014 0.00006 0.00002 0.00008 2.19918 A4 1.79442 0.00012 -0.00002 0.00026 0.00023 1.79465 A5 2.80401 0.00003 0.00004 0.00022 0.00026 2.80427 A6 0.85041 -0.00006 0.00001 0.00006 0.00007 0.85047 A7 1.34785 -0.00006 -0.00005 -0.00013 -0.00018 1.34767 A8 1.98823 -0.00001 -0.00003 -0.00013 -0.00016 1.98807 D1 -3.14130 -0.00002 -0.00007 -0.00018 -0.00025 -3.14155 D2 0.00011 0.00000 -0.00008 -0.00004 -0.00012 -0.00001 D3 -0.00003 -0.00001 0.00083 0.00009 0.00092 0.00089 D4 -3.14268 0.00001 -0.00420 0.00158 -0.00262 -3.14530 D5 3.14197 0.00001 -0.00072 -0.00054 -0.00126 3.14070 D6 0.00018 -0.00003 -0.00157 -0.00016 -0.00173 -0.00154 D7 0.00011 0.00000 0.00051 -0.00009 0.00042 0.00053 B3 1.85193 0.02624 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002620 0.001800 NO RMS Displacement 0.000756 0.001200 YES Predicted change in Energy=-4.600825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089542( 1) 3 3 O 1 1.333660( 2) 2 111.972( 10) 4 4 H 3 0.980000( 3) 1 114.576( 11) 2 -179.998( 18) 0 5 5 O 1 1.247540( 4) 3 126.004( 12) 4 -0.001( 19) 0 6 6 C 5 3.333921( 5) 1 102.826( 13) 3 0.051( 20) 0 7 7 H 6 1.090120( 6) 5 160.673( 14) 1 -180.213( 21) 0 8 8 O 6 1.333819( 7) 5 48.729( 15) 1 179.949( 22) 0 9 9 O 6 1.247537( 8) 5 77.216( 16) 1 -0.088( 23) 0 10 10 H 8 1.016588( 9) 6 113.908( 17) 5 0.030( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089542 3 8 0 1.236794 0.000000 -0.498988 4 1 0 1.281324 0.000036 -1.477976 5 8 0 -1.057691 0.000054 -0.661548 6 6 0 0.038639 -0.002701 -3.810053 7 1 0 0.036195 -0.004807 -4.900168 8 8 0 -1.197419 -0.002631 -3.308821 9 8 0 1.096811 -0.000879 -3.149281 10 1 0 -1.229977 -0.001137 -2.292755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089542 0.000000 3 O 1.333660 2.013228 0.000000 4 H 1.956068 2.869484 0.980000 0.000000 5 O 1.247540 2.045734 2.300236 2.477406 0.000000 6 C 3.810250 4.899748 3.521184 2.642510 3.333921 7 H 4.900304 5.989821 4.562001 3.641671 4.377500 8 O 3.518823 4.558444 3.717601 3.081585 2.650958 9 O 3.334811 4.378426 2.653988 1.681460 3.291001 10 H 2.601840 3.598997 3.050011 2.640170 1.640281 6 7 8 9 10 6 C 0.000000 7 H 1.090120 0.000000 8 O 1.333819 2.013503 0.000000 9 O 1.247537 2.047077 2.299771 0.000000 10 H 1.977772 2.898587 1.016588 2.479431 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895057 0.185120 -0.000288 2 1 0 -2.980476 0.279804 -0.001050 3 8 0 -1.505436 -1.090358 -0.000326 4 1 0 -0.534022 -1.219795 0.000380 5 8 0 -1.144096 1.181320 0.000559 6 6 0 1.897225 -0.184473 -0.000338 7 1 0 2.983430 -0.276771 -0.001680 8 8 0 1.505305 1.090467 -0.000232 9 8 0 1.146995 -1.181219 0.000692 10 1 0 0.495912 1.211200 0.000562 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8339694 2.3053385 1.6523857 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4800451640 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384776 A.U. after 8 cycles Convg = 0.2918D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093483 0.000009743 -0.000002164 2 1 0.000092822 -0.000000998 -0.000000311 3 8 -0.001187207 0.000002202 0.026200380 4 1 0.001190980 -0.000002860 -0.026197384 5 8 -0.000003210 -0.000003671 0.000004556 6 6 -0.000005260 -0.000022121 -0.000003325 7 1 0.000001953 0.000016605 -0.000000080 8 8 0.000000649 0.000006151 -0.000001372 9 8 0.000001925 -0.000000676 -0.000000767 10 1 0.000000832 -0.000004374 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.026200380 RMS 0.006771531 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000002( 2) 2 0.000004( 10) 4 H 3 0.026224( 3) 1 -0.000001( 11) 2 -0.000002( 18) 0 5 O 1 0.000003( 4) 3 0.000014( 12) 4 -0.000004( 19) 0 6 C 5 0.000005( 5) 1 0.000011( 13) 3 -0.000005( 20) 0 7 H 6 0.000000( 6) 5 0.000004( 14) 1 0.000011( 21) 0 8 O 6 -0.000002( 7) 5 -0.000001( 15) 1 0.000006( 22) 0 9 O 6 0.000001( 8) 5 0.000004( 16) 1 0.000002( 23) 0 10 H 8 0.000000( 9) 6 -0.000002( 17) 5 -0.000008( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026224442 RMS 0.005353044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 2 8 9 10 11 12 14 13 DE= 5.13D-08 DEPred=-4.60D-08 R=-1.11D+00 Trust test=-1.11D+00 RLast= 3.71D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00320 0.01013 0.02247 0.02780 0.07800 Eigenvalues --- 0.08937 0.13164 0.19859 0.22144 0.24836 Eigenvalues --- 0.26356 0.27067 0.34828 0.34898 0.38449 Eigenvalues --- 0.42087 0.55735 0.57643 0.65271 0.78807 Eigenvalues --- 0.81242 0.91861 1.632031000.00000 RFO step: Lambda=-3.39740487D-07 EMin= 3.20499938D-03 Quartic linear search produced a step of -0.78429. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05894 0.00000 -0.00001 0.00001 0.00000 2.05893 B2 2.52025 0.00000 0.00008 -0.00008 0.00001 2.52026 B4 2.35751 0.00000 -0.00003 0.00003 0.00001 2.35751 B5 6.30020 0.00000 0.00070 -0.00049 0.00021 6.30040 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52055 0.00000 0.00010 -0.00009 0.00002 2.52057 B8 2.35750 0.00000 -0.00005 0.00005 -0.00001 2.35750 B9 1.92107 0.00000 -0.00016 0.00014 -0.00001 1.92106 A1 1.95428 0.00000 -0.00002 0.00003 0.00000 1.95428 A2 1.99973 0.00000 -0.00031 0.00030 -0.00001 1.99972 A3 2.19918 0.00001 -0.00006 0.00008 0.00002 2.19920 A4 1.79465 0.00001 -0.00018 0.00011 -0.00007 1.79458 A5 2.80427 0.00000 -0.00020 0.00018 -0.00003 2.80425 A6 0.85047 0.00000 -0.00005 0.00004 -0.00001 0.85046 A7 1.34767 0.00000 0.00014 -0.00013 0.00001 1.34768 A8 1.98807 0.00000 0.00012 -0.00010 0.00003 1.98810 D1 -3.14155 0.00000 0.00020 -0.00002 0.00018 -3.14138 D2 -0.00001 0.00000 0.00009 0.00026 0.00036 0.00034 D3 0.00089 -0.00001 -0.00072 -0.00195 -0.00267 -0.00178 D4 -3.14530 0.00001 0.00205 0.00816 0.01022 -3.13508 D5 3.14070 0.00001 0.00099 0.00157 0.00256 3.14326 D6 -0.00154 0.00000 0.00135 0.00301 0.00437 0.00282 D7 0.00053 -0.00001 -0.00033 -0.00104 -0.00137 -0.00084 B3 1.85193 0.02622 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010219 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-6.584529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089541( 1) 3 3 O 1 1.333664( 2) 2 111.972( 10) 4 4 H 3 0.980000( 3) 1 114.576( 11) 2 -179.988( 18) 0 5 5 O 1 1.247543( 4) 3 126.005( 12) 4 0.020( 19) 0 6 6 C 5 3.334029( 5) 1 102.822( 13) 3 -0.102( 20) 0 7 7 H 6 1.090121( 6) 5 160.672( 14) 1 -179.627( 21) 0 8 8 O 6 1.333828( 7) 5 48.728( 15) 1 180.096( 22) 0 9 9 O 6 1.247533( 8) 5 77.216( 16) 1 0.162( 23) 0 10 10 H 8 1.016580( 9) 6 113.910( 17) 5 -0.048( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089541 3 8 0 1.236796 0.000000 -0.498994 4 1 0 1.281314 0.000192 -1.477983 5 8 0 -1.057707 -0.000127 -0.661529 6 6 0 0.038823 0.005346 -3.810075 7 1 0 0.036412 0.009210 -4.900186 8 8 0 -1.197262 0.005094 -3.308886 9 8 0 1.096961 0.002039 -3.149262 10 1 0 -1.229885 0.002364 -2.292833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089541 0.000000 3 O 1.333664 2.013234 0.000000 4 H 1.956067 2.869485 0.980000 0.000000 5 O 1.247543 2.045725 2.300252 2.477421 0.000000 6 C 3.810276 4.899773 3.521139 2.642435 3.334029 7 H 4.900330 5.989845 4.561962 3.641612 4.377602 8 O 3.518833 4.558467 3.717547 3.081488 2.651038 9 O 3.334843 4.378446 2.653955 1.681418 3.291112 10 H 2.601866 3.599039 3.049980 2.640096 1.640367 6 7 8 9 10 6 C 0.000000 7 H 1.090121 0.000000 8 O 1.333828 2.013505 0.000000 9 O 1.247533 2.047083 2.299771 0.000000 10 H 1.977790 2.898594 1.016580 2.479453 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895075 0.185054 0.000568 2 1 0 -2.980501 0.279655 0.002090 3 8 0 -1.505351 -1.090397 0.000523 4 1 0 -0.533926 -1.219748 -0.000628 5 8 0 -1.144210 1.181328 -0.001041 6 6 0 1.897244 -0.184434 0.000613 7 1 0 2.983452 -0.276680 0.002953 8 8 0 1.505271 1.090499 0.000409 9 8 0 1.147050 -1.181201 -0.001213 10 1 0 0.495885 1.211218 -0.000919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8338680 2.3053140 1.6523655 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4790006554 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384727 A.U. after 9 cycles Convg = 0.2362D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095806 -0.000022994 0.000000826 2 1 0.000094581 -0.000001323 0.000000134 3 8 -0.001193932 0.000002351 0.026202170 4 1 0.001194707 0.000001196 -0.026198023 5 8 0.000002966 0.000014177 -0.000001940 6 6 -0.000015353 0.000031883 -0.000000457 7 1 0.000002718 -0.000028428 0.000000775 8 8 0.000004221 -0.000003235 -0.000005957 9 8 0.000004068 0.000006311 -0.000001280 10 1 0.000001830 0.000000062 0.000003751 ------------------------------------------------------------------- Cartesian Forces: Max 0.026202170 RMS 0.006771913 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 -0.000001( 2) 2 0.000000( 10) 4 H 3 0.026225( 3) 1 0.000006( 11) 2 -0.000002( 18) 0 5 O 1 0.000002( 4) 3 0.000017( 12) 4 -0.000004( 19) 0 6 C 5 0.000002( 5) 1 0.000028( 13) 3 0.000003( 20) 0 7 H 6 -0.000001( 6) 5 0.000006( 14) 1 -0.000019( 21) 0 8 O 6 -0.000006( 7) 5 -0.000004( 15) 1 -0.000006( 22) 0 9 O 6 0.000003( 8) 5 0.000008( 16) 1 -0.000015( 23) 0 10 H 8 0.000004( 9) 6 -0.000004( 17) 5 0.000000( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026225249 RMS 0.005353214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 2 8 10 11 12 14 15 13 DE= 9.99D-08 DEPred=-6.58D-08 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.44D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00318 0.01028 0.02260 0.02792 0.07798 Eigenvalues --- 0.08943 0.13166 0.19860 0.22154 0.24821 Eigenvalues --- 0.26329 0.27099 0.34828 0.34898 0.38438 Eigenvalues --- 0.42113 0.55777 0.57624 0.65279 0.78795 Eigenvalues --- 0.81242 0.91868 1.632871000.00000 RFO step: Lambda=-1.50922663D-07 EMin= 3.18124150D-03 Quartic linear search produced a step of -0.81189. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05893 0.00000 -0.00001 0.00001 0.00000 2.05893 B2 2.52026 0.00000 0.00008 -0.00008 0.00000 2.52026 B4 2.35751 0.00000 -0.00003 0.00003 0.00000 2.35751 B5 6.30040 0.00000 0.00055 -0.00068 -0.00013 6.30028 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52057 -0.00001 0.00009 -0.00011 -0.00001 2.52056 B8 2.35750 0.00000 -0.00005 0.00006 0.00001 2.35750 B9 1.92106 0.00000 -0.00015 0.00016 0.00001 1.92107 A1 1.95428 0.00000 -0.00003 0.00003 0.00000 1.95428 A2 1.99972 0.00001 -0.00031 0.00031 0.00000 1.99972 A3 2.19920 0.00002 -0.00007 0.00007 -0.00001 2.19919 A4 1.79458 0.00003 -0.00013 0.00019 0.00006 1.79464 A5 2.80425 0.00001 -0.00019 0.00022 0.00002 2.80427 A6 0.85046 0.00000 -0.00004 0.00005 0.00001 0.85047 A7 1.34768 0.00001 0.00014 -0.00015 -0.00001 1.34767 A8 1.98810 0.00000 0.00011 -0.00014 -0.00003 1.98807 D1 -3.14138 0.00000 0.00006 -0.00026 -0.00020 -3.14158 D2 0.00034 0.00000 -0.00019 -0.00018 -0.00037 -0.00003 D3 -0.00178 0.00000 0.00142 0.00102 0.00244 0.00066 D4 -3.13508 -0.00002 -0.00617 -0.00324 -0.00941 -3.14450 D5 3.14326 -0.00001 -0.00105 -0.00130 -0.00235 3.14091 D6 0.00282 -0.00001 -0.00215 -0.00186 -0.00401 -0.00118 D7 -0.00084 0.00000 0.00077 0.00045 0.00122 0.00038 B3 1.85193 0.02623 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009411 0.001800 NO RMS Displacement 0.002215 0.001200 NO Predicted change in Energy=-7.616731D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089541( 1) 3 3 O 1 1.333663( 2) 2 111.972( 10) 4 4 H 3 0.980000( 3) 1 114.575( 11) 2 -179.999( 18) 0 5 5 O 1 1.247540( 4) 3 126.004( 12) 4 -0.002( 19) 0 6 6 C 5 3.333963( 5) 1 102.825( 13) 3 0.038( 20) 0 7 7 H 6 1.090120( 6) 5 160.673( 14) 1 -180.166( 21) 0 8 8 O 6 1.333821( 7) 5 48.728( 15) 1 179.961( 22) 0 9 9 O 6 1.247537( 8) 5 77.216( 16) 1 -0.068( 23) 0 10 10 H 8 1.016585( 9) 6 113.908( 17) 5 0.022( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089541 3 8 0 1.236796 0.000000 -0.498994 4 1 0 1.281311 0.000013 -1.477982 5 8 0 -1.057699 0.000043 -0.661535 6 6 0 0.038646 -0.002005 -3.810080 7 1 0 0.036201 -0.003621 -4.900196 8 8 0 -1.197412 -0.001969 -3.308844 9 8 0 1.096817 -0.000607 -3.149306 10 1 0 -1.229967 -0.000865 -2.292781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089541 0.000000 3 O 1.333663 2.013233 0.000000 4 H 1.956065 2.869483 0.980000 0.000000 5 O 1.247540 2.045726 2.300245 2.477409 0.000000 6 C 3.810276 4.899774 3.521201 2.642517 3.333963 7 H 4.900331 5.989848 4.562019 3.641684 4.377542 8 O 3.518842 4.558464 3.717611 3.081579 2.650994 9 O 3.334836 4.378451 2.654006 1.681476 3.291040 10 H 2.601858 3.599017 3.050015 2.640154 1.640317 6 7 8 9 10 6 C 0.000000 7 H 1.090120 0.000000 8 O 1.333821 2.013506 0.000000 9 O 1.247537 2.047079 2.299770 0.000000 10 H 1.977770 2.898586 1.016585 2.479427 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895069 0.185108 -0.000215 2 1 0 -2.980489 0.279782 -0.000779 3 8 0 -1.505433 -1.090369 -0.000258 4 1 0 -0.534015 -1.219784 0.000251 5 8 0 -1.144129 1.181323 0.000428 6 6 0 1.897241 -0.184464 -0.000257 7 1 0 2.983448 -0.276752 -0.001308 8 8 0 1.505307 1.090474 -0.000179 9 8 0 1.147018 -1.181215 0.000541 10 1 0 0.495916 1.211194 0.000407 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8339406 2.3053023 1.6523647 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4791512721 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384789 A.U. after 8 cycles Convg = 0.7507D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094481 0.000007778 -0.000000210 2 1 0.000094265 -0.000000494 0.000000029 3 8 -0.001190694 0.000000286 0.026198754 4 1 0.001192209 -0.000000269 -0.026197042 5 8 -0.000000654 -0.000003548 0.000001162 6 6 -0.000005527 -0.000018743 -0.000002305 7 1 0.000001798 0.000014130 0.000000225 8 8 0.000001390 0.000003429 -0.000001685 9 8 0.000001638 -0.000001138 -0.000000462 10 1 0.000000057 -0.000001432 0.000001535 ------------------------------------------------------------------- Cartesian Forces: Max 0.026198754 RMS 0.006771305 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000001( 2) 2 0.000001( 10) 4 H 3 0.026224( 3) 1 0.000002( 11) 2 -0.000001( 18) 0 5 O 1 0.000002( 4) 3 0.000008( 12) 4 0.000000( 19) 0 6 C 5 0.000002( 5) 1 0.000010( 13) 3 0.000000( 20) 0 7 H 6 0.000000( 6) 5 0.000004( 14) 1 0.000010( 21) 0 8 O 6 -0.000001( 7) 5 -0.000001( 15) 1 0.000005( 22) 0 9 O 6 0.000001( 8) 5 0.000003( 16) 1 0.000003( 23) 0 10 H 8 0.000002( 9) 6 0.000000( 17) 5 -0.000003( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026224157 RMS 0.005352985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 2 8 10 11 12 14 15 16 13 DE= 3.76D-08 DEPred=-7.62D-08 R=-4.94D-01 Trust test=-4.94D-01 RLast= 2.82D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00317 0.01047 0.02275 0.02804 0.07792 Eigenvalues --- 0.08950 0.13175 0.19859 0.22162 0.24810 Eigenvalues --- 0.26313 0.27110 0.34827 0.34898 0.38426 Eigenvalues --- 0.42129 0.55807 0.57610 0.65285 0.78785 Eigenvalues --- 0.81240 0.91869 1.633331000.00000 RFO step: Lambda=-4.63516715D-07 EMin= 3.16906865D-03 Quartic linear search produced a step of -0.76966. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05893 0.00000 -0.00001 0.00001 0.00000 2.05893 B2 2.52026 0.00000 0.00008 -0.00007 0.00000 2.52026 B4 2.35751 0.00000 -0.00003 0.00003 0.00001 2.35751 B5 6.30028 0.00000 0.00062 -0.00034 0.00028 6.30056 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52056 0.00000 0.00010 -0.00008 0.00002 2.52058 B8 2.35750 0.00000 -0.00005 0.00004 -0.00001 2.35749 B9 1.92107 0.00000 -0.00015 0.00013 -0.00002 1.92105 A1 1.95428 0.00000 -0.00002 0.00002 0.00000 1.95428 A2 1.99972 0.00000 -0.00030 0.00030 0.00000 1.99972 A3 2.19919 0.00001 -0.00007 0.00007 0.00001 2.19920 A4 1.79464 0.00001 -0.00017 0.00007 -0.00010 1.79454 A5 2.80427 0.00000 -0.00020 0.00014 -0.00006 2.80421 A6 0.85047 0.00000 -0.00005 0.00002 -0.00003 0.85044 A7 1.34767 0.00000 0.00014 -0.00011 0.00003 1.34769 A8 1.98807 0.00000 0.00012 -0.00008 0.00004 1.98812 D1 -3.14158 0.00000 0.00021 0.00008 0.00029 -3.14129 D2 -0.00003 0.00000 0.00010 0.00040 0.00051 0.00048 D3 0.00066 0.00000 -0.00053 -0.00254 -0.00307 -0.00241 D4 -3.14450 0.00001 0.00139 0.00986 0.01125 -3.13325 D5 3.14091 0.00000 0.00081 0.00219 0.00300 3.14392 D6 -0.00118 0.00000 0.00105 0.00390 0.00495 0.00377 D7 0.00038 0.00000 -0.00021 -0.00126 -0.00147 -0.00109 B3 1.85193 0.02622 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.011251 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-1.419309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089541( 1) 3 3 O 1 1.333665( 2) 2 111.972( 10) 4 4 H 3 0.980000( 3) 1 114.576( 11) 2 -179.982( 18) 0 5 5 O 1 1.247543( 4) 3 126.005( 12) 4 0.028( 19) 0 6 6 C 5 3.334111( 5) 1 102.820( 13) 3 -0.138( 20) 0 7 7 H 6 1.090121( 6) 5 160.670( 14) 1 -179.522( 21) 0 8 8 O 6 1.333833( 7) 5 48.727( 15) 1 180.133( 22) 0 9 9 O 6 1.247531( 8) 5 77.217( 16) 1 0.216( 23) 0 10 10 H 8 1.016576( 9) 6 113.911( 17) 5 -0.062( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089541 3 8 0 1.236798 0.000000 -0.498991 4 1 0 1.281319 0.000273 -1.477979 5 8 0 -1.057704 -0.000176 -0.661533 6 6 0 0.038987 0.007228 -3.810105 7 1 0 0.036588 0.012290 -4.900211 8 8 0 -1.197114 0.006955 -3.308940 9 8 0 1.097104 0.002821 -3.149270 10 1 0 -1.229774 0.003281 -2.292896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089541 0.000000 3 O 1.333665 2.013233 0.000000 4 H 1.956068 2.869484 0.980000 0.000000 5 O 1.247543 2.045727 2.300252 2.477421 0.000000 6 C 3.810311 4.899807 3.521119 2.642394 3.334111 7 H 4.900363 5.989877 4.561951 3.641589 4.377674 8 O 3.518837 4.558483 3.717498 3.081410 2.651085 9 O 3.334898 4.378489 2.653959 1.681414 3.291207 10 H 2.601870 3.599060 3.049932 2.640016 1.640416 6 7 8 9 10 6 C 0.000000 7 H 1.090121 0.000000 8 O 1.333833 2.013503 0.000000 9 O 1.247531 2.047090 2.299771 0.000000 10 H 1.977800 2.898594 1.016576 2.479463 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895098 0.185002 0.000763 2 1 0 -2.980529 0.279530 0.002830 3 8 0 -1.505291 -1.090424 0.000702 4 1 0 -0.533858 -1.219712 -0.000850 5 8 0 -1.144298 1.181324 -0.001424 6 6 0 1.897265 -0.184393 0.000793 7 1 0 2.983477 -0.276577 0.003786 8 8 0 1.505231 1.090526 0.000586 9 8 0 1.147115 -1.181190 -0.001604 10 1 0 0.495846 1.211212 -0.001185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8338192 2.3052820 1.6523458 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4781801362 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384674 A.U. after 9 cycles Convg = 0.2675D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095682 -0.000031528 0.000002064 2 1 0.000094158 -0.000001934 0.000000105 3 8 -0.001194957 0.000002795 0.026202060 4 1 0.001197538 0.000003074 -0.026198192 5 8 0.000003856 0.000020222 -0.000005100 6 6 -0.000020643 0.000038778 0.000001111 7 1 0.000004015 -0.000034884 0.000001094 8 8 0.000005903 -0.000005593 -0.000008014 9 8 0.000004568 0.000008043 -0.000000911 10 1 0.000001244 0.000001027 0.000005783 ------------------------------------------------------------------- Cartesian Forces: Max 0.026202060 RMS 0.006771947 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000001( 2) 2 0.000001( 10) 4 H 3 0.026226( 3) 1 0.000011( 11) 2 -0.000003( 18) 0 5 O 1 0.000004( 4) 3 0.000024( 12) 4 -0.000004( 19) 0 6 C 5 -0.000001( 5) 1 0.000035( 13) 3 0.000008( 20) 0 7 H 6 -0.000001( 6) 5 0.000009( 14) 1 -0.000024( 21) 0 8 O 6 -0.000007( 7) 5 -0.000004( 15) 1 -0.000009( 22) 0 9 O 6 0.000003( 8) 5 0.000008( 16) 1 -0.000019( 23) 0 10 H 8 0.000006( 9) 6 -0.000003( 17) 5 0.000002( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026225547 RMS 0.005353280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 2 8 10 11 12 14 15 16 17 13 DE= 1.53D-07 DEPred=-1.42D-07 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.07D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00317 0.01061 0.02281 0.02817 0.07788 Eigenvalues --- 0.08958 0.13181 0.19857 0.22167 0.24799 Eigenvalues --- 0.26303 0.27117 0.34827 0.34899 0.38414 Eigenvalues --- 0.42141 0.55830 0.57601 0.65289 0.78778 Eigenvalues --- 0.81239 0.91870 1.633751000.00000 RFO step: Lambda=-1.35964559D-07 EMin= 3.17027350D-03 Quartic linear search produced a step of -0.82273. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05893 0.00000 -0.00001 0.00001 0.00000 2.05893 B2 2.52026 0.00000 0.00008 -0.00008 0.00000 2.52026 B4 2.35751 0.00000 -0.00004 0.00003 -0.00001 2.35751 B5 6.30056 0.00000 0.00043 -0.00072 -0.00029 6.30027 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52058 -0.00001 0.00009 -0.00011 -0.00002 2.52055 B8 2.35749 0.00000 -0.00005 0.00006 0.00001 2.35751 B9 1.92105 0.00001 -0.00015 0.00017 0.00002 1.92107 A1 1.95428 0.00000 -0.00002 0.00003 0.00000 1.95428 A2 1.99972 0.00001 -0.00032 0.00031 0.00000 1.99972 A3 2.19920 0.00002 -0.00007 0.00007 -0.00001 2.19919 A4 1.79454 0.00003 -0.00010 0.00021 0.00011 1.79465 A5 2.80421 0.00001 -0.00017 0.00023 0.00006 2.80428 A6 0.85044 0.00000 -0.00003 0.00006 0.00003 0.85047 A7 1.34769 0.00001 0.00013 -0.00015 -0.00003 1.34767 A8 1.98812 0.00000 0.00010 -0.00014 -0.00004 1.98807 D1 -3.14129 0.00000 -0.00001 -0.00028 -0.00029 -3.14157 D2 0.00048 0.00000 -0.00031 -0.00018 -0.00049 -0.00001 D3 -0.00241 0.00001 0.00196 0.00085 0.00281 0.00039 D4 -3.13325 -0.00002 -0.00777 -0.00229 -0.01006 -3.14330 D5 3.14392 -0.00001 -0.00161 -0.00117 -0.00278 3.14114 D6 0.00377 -0.00002 -0.00295 -0.00155 -0.00450 -0.00073 D7 -0.00109 0.00000 0.00099 0.00032 0.00131 0.00022 B3 1.85193 0.02623 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010058 0.001800 NO RMS Displacement 0.002408 0.001200 NO Predicted change in Energy=-1.540491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089541( 1) 3 3 O 1 1.333663( 2) 2 111.972( 10) 4 4 H 3 0.980000( 3) 1 114.575( 11) 2 -179.999( 18) 0 5 5 O 1 1.247540( 4) 3 126.004( 12) 4 0.000( 19) 0 6 6 C 5 3.333957( 5) 1 102.826( 13) 3 0.023( 20) 0 7 7 H 6 1.090120( 6) 5 160.673( 14) 1 -180.098( 21) 0 8 8 O 6 1.333820( 7) 5 48.729( 15) 1 179.974( 22) 0 9 9 O 6 1.247538( 8) 5 77.216( 16) 1 -0.042( 23) 0 10 10 H 8 1.016586( 9) 6 113.908( 17) 5 0.013( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089541 3 8 0 1.236795 0.000000 -0.498994 4 1 0 1.281309 0.000016 -1.477983 5 8 0 -1.057700 0.000025 -0.661534 6 6 0 0.038618 -0.001197 -3.810083 7 1 0 0.036170 -0.002153 -4.900200 8 8 0 -1.197436 -0.001224 -3.308839 9 8 0 1.096794 -0.000331 -3.149314 10 1 0 -1.229982 -0.000555 -2.292774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089541 0.000000 3 O 1.333663 2.013233 0.000000 4 H 1.956064 2.869483 0.980000 0.000000 5 O 1.247540 2.045726 2.300245 2.477408 0.000000 6 C 3.810278 4.899776 3.521212 2.642531 3.333957 7 H 4.900333 5.989851 4.562029 3.641695 4.377538 8 O 3.518845 4.558465 3.717622 3.081593 2.650991 9 O 3.334837 4.378453 2.654015 1.681486 3.291032 10 H 2.601859 3.599016 3.050022 2.640164 1.640313 6 7 8 9 10 6 C 0.000000 7 H 1.090120 0.000000 8 O 1.333820 2.013508 0.000000 9 O 1.247538 2.047077 2.299770 0.000000 10 H 1.977769 2.898587 1.016586 2.479424 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895069 0.185114 -0.000126 2 1 0 -2.980489 0.279800 -0.000464 3 8 0 -1.505445 -1.090366 -0.000173 4 1 0 -0.534028 -1.219789 0.000139 5 8 0 -1.144120 1.181323 0.000276 6 6 0 1.897243 -0.184468 -0.000149 7 1 0 2.983449 -0.276764 -0.000767 8 8 0 1.505313 1.090470 -0.000129 9 8 0 1.147015 -1.181217 0.000340 10 1 0 0.495921 1.211192 0.000230 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8339479 2.3052970 1.6523625 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4790714143 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384799 A.U. after 9 cycles Convg = 0.2276D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094735 0.000004614 -0.000000201 2 1 0.000094388 -0.000000286 0.000000024 3 8 -0.001190483 0.000000096 0.026198062 4 1 0.001191937 0.000000097 -0.026196925 5 8 -0.000000765 -0.000002368 0.000001363 6 6 -0.000003511 -0.000011463 -0.000001857 7 1 0.000001349 0.000008350 0.000000151 8 8 0.000000915 0.000002501 -0.000000864 9 8 0.000000860 -0.000000655 -0.000000513 10 1 0.000000044 -0.000000886 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.026198062 RMS 0.006771197 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000001( 2) 2 0.000001( 10) 4 H 3 0.026224( 3) 1 0.000001( 11) 2 -0.000001( 18) 0 5 O 1 0.000001( 4) 3 0.000006( 12) 4 0.000000( 19) 0 6 C 5 0.000002( 5) 1 0.000007( 13) 3 0.000000( 20) 0 7 H 6 0.000000( 6) 5 0.000003( 14) 1 0.000006( 21) 0 8 O 6 -0.000001( 7) 5 -0.000001( 15) 1 0.000004( 22) 0 9 O 6 0.000000( 8) 5 0.000002( 16) 1 0.000002( 23) 0 10 H 8 0.000001( 9) 6 0.000000( 17) 5 -0.000002( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026224027 RMS 0.005352958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 2 8 10 11 12 14 15 16 17 18 13 DE= 2.83D-08 DEPred=-1.54D-07 R=-1.84D-01 Trust test=-1.84D-01 RLast= 1.81D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00317 0.01086 0.02309 0.02832 0.07779 Eigenvalues --- 0.08965 0.13196 0.19857 0.22175 0.24789 Eigenvalues --- 0.26299 0.27105 0.34827 0.34899 0.38399 Eigenvalues --- 0.42145 0.55846 0.57591 0.65293 0.78770 Eigenvalues --- 0.81237 0.91862 1.633701000.00000 RFO step: Lambda=-6.03749826D-07 EMin= 3.16876993D-03 Quartic linear search produced a step of -0.75670. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05893 0.00000 -0.00001 0.00001 0.00000 2.05894 B2 2.52026 0.00000 0.00008 -0.00005 0.00002 2.52028 B4 2.35751 0.00000 -0.00003 0.00004 0.00001 2.35752 B5 6.30027 0.00000 0.00062 0.00030 0.00092 6.30118 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52055 0.00000 0.00010 -0.00003 0.00006 2.52062 B8 2.35751 0.00000 -0.00005 0.00002 -0.00003 2.35747 B9 1.92107 0.00000 -0.00015 0.00009 -0.00006 1.92101 A1 1.95428 0.00000 -0.00002 0.00001 -0.00001 1.95427 A2 1.99972 0.00000 -0.00029 0.00031 0.00002 1.99974 A3 2.19919 0.00001 -0.00006 0.00009 0.00002 2.19921 A4 1.79465 0.00001 -0.00017 -0.00010 -0.00028 1.79437 A5 2.80428 0.00000 -0.00020 0.00003 -0.00018 2.80410 A6 0.85047 0.00000 -0.00005 -0.00006 -0.00010 0.85037 A7 1.34767 0.00000 0.00014 -0.00006 0.00007 1.34774 A8 1.98807 0.00000 0.00012 -0.00002 0.00010 1.98817 D1 -3.14157 0.00000 0.00021 0.00030 0.00050 -3.14107 D2 -0.00001 0.00000 0.00009 0.00070 0.00079 0.00078 D3 0.00039 0.00000 -0.00032 -0.00341 -0.00373 -0.00334 D4 -3.14330 0.00001 0.00047 0.01043 0.01090 -3.13240 D5 3.14114 0.00000 0.00063 0.00359 0.00422 3.14536 D6 -0.00073 0.00000 0.00069 0.00512 0.00581 0.00508 D7 0.00022 0.00000 -0.00008 -0.00136 -0.00144 -0.00122 B3 1.85193 0.02622 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010902 0.001800 NO RMS Displacement 0.002801 0.001200 NO Predicted change in Energy=-2.588427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089542( 1) 3 3 O 1 1.333674( 2) 2 111.971( 10) 4 4 H 3 0.980000( 3) 1 114.577( 11) 2 -179.970( 18) 0 5 5 O 1 1.247544( 4) 3 126.006( 12) 4 0.045( 19) 0 6 6 C 5 3.334442( 5) 1 102.810( 13) 3 -0.191( 20) 0 7 7 H 6 1.090121( 6) 5 160.663( 14) 1 -179.473( 21) 0 8 8 O 6 1.333854( 7) 5 48.723( 15) 1 180.216( 22) 0 9 9 O 6 1.247520( 8) 5 77.220( 16) 1 0.291( 23) 0 10 10 H 8 1.016553( 9) 6 113.914( 17) 5 -0.070( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089542 3 8 0 1.236813 0.000000 -0.498980 4 1 0 1.281363 0.000465 -1.477967 5 8 0 -1.057710 -0.000260 -0.661526 6 6 0 0.039598 0.009949 -3.810226 7 1 0 0.037254 0.016088 -4.900328 8 8 0 -1.196566 0.010119 -3.309163 9 8 0 1.097628 0.004030 -3.149285 10 1 0 -1.229380 0.005149 -2.293152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089542 0.000000 3 O 1.333674 2.013233 0.000000 4 H 1.956088 2.869494 0.980000 0.000000 5 O 1.247544 2.045724 2.300273 2.477466 0.000000 6 C 3.810445 4.899938 3.521047 2.642253 3.334442 7 H 4.900496 5.990007 4.561914 3.641511 4.377974 8 O 3.518868 4.558561 3.717333 3.081153 2.651297 9 O 3.335086 4.378636 2.653960 1.681391 3.291572 10 H 2.601912 3.599169 3.049784 2.639769 1.640642 6 7 8 9 10 6 C 0.000000 7 H 1.090121 0.000000 8 O 1.333854 2.013493 0.000000 9 O 1.247520 2.047118 2.299767 0.000000 10 H 1.977838 2.898594 1.016553 2.479502 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895182 0.184808 0.001017 2 1 0 -2.980635 0.279063 0.003907 3 8 0 -1.505065 -1.090534 0.001030 4 1 0 -0.533605 -1.219607 -0.001054 5 8 0 -1.144641 1.181324 -0.002139 6 6 0 1.897349 -0.184250 0.000904 7 1 0 2.983580 -0.276213 0.004149 8 8 0 1.505102 1.090626 0.001068 9 8 0 1.147345 -1.181141 -0.002120 10 1 0 0.495728 1.211206 -0.001243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8335928 2.3051505 1.6522613 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4745212831 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384625 A.U. after 9 cycles Convg = 0.3699D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093909 -0.000045970 0.000006610 2 1 0.000094650 -0.000004548 0.000000091 3 8 -0.001204668 0.000005068 0.026203548 4 1 0.001205190 0.000006795 -0.026197232 5 8 0.000011873 0.000036029 -0.000020831 6 6 -0.000045505 0.000030070 0.000007347 7 1 0.000009099 -0.000030391 0.000002687 8 8 0.000012598 -0.000011348 -0.000018630 9 8 0.000010759 0.000011933 0.000000165 10 1 -0.000000087 0.000002362 0.000016244 ------------------------------------------------------------------- Cartesian Forces: Max 0.026203548 RMS 0.006772128 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 -0.000002( 2) 2 0.000000( 10) 4 H 3 0.026225( 3) 1 0.000024( 11) 2 -0.000008( 18) 0 5 O 1 0.000008( 4) 3 0.000039( 12) 4 -0.000001( 19) 0 6 C 5 -0.000012( 5) 1 0.000064( 13) 3 0.000022( 20) 0 7 H 6 -0.000003( 6) 5 0.000019( 14) 1 -0.000021( 21) 0 8 O 6 -0.000012( 7) 5 -0.000007( 15) 1 -0.000018( 22) 0 9 O 6 0.000009( 8) 5 0.000013( 16) 1 -0.000028( 23) 0 10 H 8 0.000016( 9) 6 -0.000001( 17) 5 0.000004( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026224937 RMS 0.005353180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 2 8 10 11 12 14 15 16 17 18 19 13 DE= 2.02D-07 DEPred=-2.59D-07 R=-7.82D-01 Trust test=-7.82D-01 RLast= 1.24D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 1 0 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.83735. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05894 0.00000 -0.00001 0.00000 -0.00001 2.05892 B2 2.52028 0.00000 0.00007 0.00000 0.00007 2.52035 B4 2.35752 0.00001 -0.00004 0.00000 -0.00004 2.35748 B5 6.30118 -0.00001 -0.00008 0.00000 -0.00008 6.30110 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52062 -0.00001 0.00005 0.00000 0.00005 2.52067 B8 2.35747 0.00001 -0.00003 0.00000 -0.00003 2.35744 B9 1.92101 0.00002 -0.00011 0.00000 -0.00011 1.92089 A1 1.95427 0.00000 -0.00001 0.00000 -0.00001 1.95425 A2 1.99974 0.00002 -0.00034 0.00000 -0.00034 1.99940 A3 2.19921 0.00004 -0.00009 0.00000 -0.00009 2.19912 A4 1.79437 0.00006 0.00004 0.00000 0.00004 1.79441 A5 2.80410 0.00002 -0.00008 0.00000 -0.00008 2.80403 A6 0.85037 -0.00001 0.00003 0.00000 0.00003 0.85040 A7 1.34774 0.00001 0.00009 0.00000 0.00009 1.34783 A8 1.98817 0.00000 0.00005 0.00000 0.00005 1.98822 D1 -3.14107 -0.00001 -0.00019 0.00000 -0.00019 -3.14126 D2 0.00078 0.00000 -0.00056 0.00000 -0.00056 0.00022 D3 -0.00334 0.00002 0.00277 0.00000 0.00277 -0.00057 D4 -3.13240 -0.00002 -0.00861 0.00000 -0.00861 -3.14101 D5 3.14536 -0.00002 -0.00284 0.00000 -0.00284 3.14252 D6 0.00508 -0.00003 -0.00410 0.00000 -0.00410 0.00098 D7 -0.00122 0.00000 0.00112 0.00000 0.00112 -0.00010 B3 1.85193 0.02622 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008610 0.001800 NO RMS Displacement 0.002126 0.001200 NO Predicted change in Energy=-9.486769D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089536( 1) 3 3 O 1 1.333709( 2) 2 111.970( 10) 4 4 H 3 0.980000( 3) 1 114.557( 11) 2 -179.981( 18) 0 5 5 O 1 1.247524( 4) 3 126.000( 12) 4 0.012( 19) 0 6 6 C 5 3.334398( 5) 1 102.812( 13) 3 -0.032( 20) 0 7 7 H 6 1.090122( 6) 5 160.659( 14) 1 -179.967( 21) 0 8 8 O 6 1.333883( 7) 5 48.724( 15) 1 180.053( 22) 0 9 9 O 6 1.247504( 8) 5 77.225( 16) 1 0.056( 23) 0 10 10 H 8 1.016493( 9) 6 113.917( 17) 5 -0.006( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089536 3 8 0 1.236853 0.000000 -0.498975 4 1 0 1.281085 0.000294 -1.477976 5 8 0 -1.057622 0.000115 -0.661628 6 6 0 0.039888 0.002241 -3.810228 7 1 0 0.037528 0.003088 -4.900347 8 8 0 -1.196356 0.002557 -3.309283 9 8 0 1.097923 0.000936 -3.149298 10 1 0 -1.229319 0.001578 -2.293326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089536 0.000000 3 O 1.333709 2.013249 0.000000 4 H 1.955912 2.869372 0.980000 0.000000 5 O 1.247524 2.045761 2.300233 2.477090 0.000000 6 C 3.810437 4.899926 3.520955 2.641963 3.334398 7 H 4.900491 5.990001 4.561848 3.641299 4.377910 8 O 3.518896 4.558605 3.717303 3.080811 2.651289 9 O 3.335193 4.378715 2.653962 1.681328 3.291638 10 H 2.602032 3.599303 3.049869 2.639493 1.640707 6 7 8 9 10 6 C 0.000000 7 H 1.090122 0.000000 8 O 1.333883 2.013443 0.000000 9 O 1.247504 2.047099 2.299850 0.000000 10 H 1.977847 2.898528 1.016493 2.479666 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895224 0.184794 0.000139 2 1 0 -2.980683 0.278954 0.000786 3 8 0 -1.505007 -1.090554 0.000260 4 1 0 -0.533492 -1.219228 -0.000012 5 8 0 -1.144669 1.181279 -0.000496 6 6 0 1.897301 -0.184234 0.000131 7 1 0 2.983546 -0.276093 0.000330 8 8 0 1.505071 1.090677 0.000328 9 8 0 1.147406 -1.181191 -0.000425 10 1 0 0.495762 1.211319 -0.000060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8334891 2.3051661 1.6522585 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4745922239 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408384834 A.U. after 8 cycles Convg = 0.8868D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054210 0.000010483 0.000015020 2 1 0.000087017 -0.000010834 0.000003312 3 8 -0.001242406 -0.000001509 0.026203782 4 1 0.001244692 -0.000002491 -0.026206833 5 8 -0.000012585 0.000004628 -0.000016542 6 6 -0.000078723 -0.000025045 -0.000027744 7 1 0.000014441 0.000007939 0.000001634 8 8 0.000036520 0.000003684 -0.000042762 9 8 0.000001814 0.000013592 0.000024435 10 1 0.000003439 -0.000000447 0.000045698 ------------------------------------------------------------------- Cartesian Forces: Max 0.026206833 RMS 0.006773858 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000003( 1) 3 O 1 0.000003( 2) 2 0.000015( 10) 4 H 3 0.026236( 3) 1 0.000112( 11) 2 -0.000021( 18) 0 5 O 1 0.000038( 4) 3 0.000122( 12) 4 0.000003( 19) 0 6 C 5 -0.000009( 5) 1 0.000109( 13) 3 -0.000006( 20) 0 7 H 6 -0.000002( 6) 5 0.000030( 14) 1 0.000005( 21) 0 8 O 6 -0.000036( 7) 5 -0.000054( 15) 1 0.000006( 22) 0 9 O 6 0.000014( 8) 5 -0.000047( 16) 1 -0.000031( 23) 0 10 H 8 0.000046( 9) 6 -0.000009( 17) 5 -0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.026236303 RMS 0.005355667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 34 on scan point 5 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 3 4 5 6 2 8 10 11 12 7 15 16 17 18 19 20 ITU= 0 -1 -1 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 0 -1 -1 1 0 Eigenvalues --- 0.00318 0.01103 0.02256 0.02849 0.07784 Eigenvalues --- 0.08987 0.13174 0.19837 0.22191 0.24763 Eigenvalues --- 0.26304 0.27188 0.34826 0.34899 0.38376 Eigenvalues --- 0.42161 0.55867 0.57580 0.65293 0.78769 Eigenvalues --- 0.81238 0.91872 1.635171000.00000 RFO step: Lambda=-1.12076734D-07 EMin= 3.18328929D-03 Quartic linear search produced a step of 0.88852. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05892 0.00000 0.00000 0.00001 0.00001 2.05894 B2 2.52035 0.00000 -0.00001 -0.00008 -0.00009 2.52025 B4 2.35748 0.00004 0.00001 0.00003 0.00003 2.35751 B5 6.30110 -0.00001 0.00001 -0.00085 -0.00084 6.30026 B6 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 B7 2.52067 -0.00004 -0.00001 -0.00011 -0.00012 2.52055 B8 2.35744 0.00001 0.00001 0.00006 0.00007 2.35751 B9 1.92089 0.00005 0.00002 0.00016 0.00018 1.92108 A1 1.95425 0.00002 0.00000 0.00003 0.00003 1.95428 A2 1.99940 0.00011 0.00006 0.00026 0.00031 1.99971 A3 2.19912 0.00012 0.00002 0.00005 0.00007 2.19919 A4 1.79441 0.00011 -0.00001 0.00025 0.00025 1.79466 A5 2.80403 0.00003 0.00001 0.00024 0.00025 2.80428 A6 0.85040 -0.00005 -0.00001 0.00007 0.00007 0.85047 A7 1.34783 -0.00005 -0.00002 -0.00015 -0.00016 1.34767 A8 1.98822 -0.00001 -0.00001 -0.00015 -0.00016 1.98807 D1 -3.14126 -0.00002 0.00003 -0.00029 -0.00026 -3.14152 D2 0.00022 0.00000 0.00010 -0.00020 -0.00011 0.00011 D3 -0.00057 -0.00001 -0.00048 0.00061 0.00013 -0.00043 D4 -3.14101 0.00001 0.00149 -0.00059 0.00090 -3.14011 D5 3.14252 0.00001 0.00049 -0.00110 -0.00061 3.14191 D6 0.00098 -0.00003 0.00071 -0.00108 -0.00037 0.00061 D7 -0.00010 0.00000 -0.00019 0.00010 -0.00010 -0.00020 B3 1.85193 0.02624 0.00000 0.00000 0.00000 1.85193 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-5.973992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0895 -DE/DX = 0.0 ! ! B2 1.3337 -DE/DX = 0.0 ! ! B4 1.2475 -DE/DX = 0.0 ! ! B5 3.3344 -DE/DX = 0.0 ! ! B6 1.0901 -DE/DX = 0.0 ! ! B7 1.3339 -DE/DX = 0.0 ! ! B8 1.2475 -DE/DX = 0.0 ! ! B9 1.0165 -DE/DX = 0.0 ! ! A1 111.9703 -DE/DX = 0.0 ! ! A2 114.5572 -DE/DX = 0.0001 ! ! A3 126.0004 -DE/DX = 0.0001 ! ! A4 102.8122 -DE/DX = 0.0001 ! ! A5 160.6589 -DE/DX = 0.0 ! ! A6 48.7244 -DE/DX = -0.0001 ! ! A7 77.225 -DE/DX = 0.0 ! ! A8 113.9168 -DE/DX = 0.0 ! ! D1 -179.9811 -DE/DX = 0.0 ! ! D2 0.0124 -DE/DX = 0.0 ! ! D3 -0.0324 -DE/DX = 0.0 ! ! D4 -179.9667 -DE/DX = 0.0 ! ! D5 180.0531 -DE/DX = 0.0 ! ! D6 0.0561 -DE/DX = 0.0 ! ! D7 -0.0059 -DE/DX = 0.0 ! ! B3 0.98 -DE/DX = 0.0262 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089536( 1) 3 3 O 1 1.333709( 2) 2 111.970( 10) 4 4 H 3 1.000000( 3) 1 114.557( 11) 2 -179.981( 18) 0 5 5 O 1 1.247524( 4) 3 126.000( 12) 4 0.012( 19) 0 6 6 C 5 3.334398( 5) 1 102.812( 13) 3 -0.032( 20) 0 7 7 H 6 1.090122( 6) 5 160.659( 14) 1 -179.967( 21) 0 8 8 O 6 1.333883( 7) 5 48.724( 15) 1 180.053( 22) 0 9 9 O 6 1.247504( 8) 5 77.225( 16) 1 0.056( 23) 0 10 10 H 8 1.016493( 9) 6 113.917( 17) 5 -0.006( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089536 3 8 0 1.236853 0.000000 -0.498975 4 1 0 1.281987 0.000300 -1.497956 5 8 0 -1.057622 0.000115 -0.661628 6 6 0 0.039888 0.002241 -3.810228 7 1 0 0.037528 0.003088 -4.900347 8 8 0 -1.196356 0.002557 -3.309283 9 8 0 1.097923 0.000936 -3.149298 10 1 0 -1.229319 0.001578 -2.293326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089536 0.000000 3 O 1.333709 2.013249 0.000000 4 H 1.971640 2.887664 1.000000 0.000000 5 O 1.247524 2.045761 2.300233 2.484596 0.000000 6 C 3.810437 4.899926 3.520955 2.624769 3.334398 7 H 4.900491 5.990001 4.561848 3.622837 4.377910 8 O 3.518896 4.558605 3.717303 3.069706 2.651289 9 O 3.335193 4.378715 2.653962 1.661569 3.291638 10 H 2.602032 3.599303 3.049869 2.634250 1.640707 6 7 8 9 10 6 C 0.000000 7 H 1.090122 0.000000 8 O 1.333883 2.013443 0.000000 9 O 1.247504 2.047099 2.299850 0.000000 10 H 1.977847 2.898528 1.016493 2.479666 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895694 0.184262 0.000139 2 1 0 -2.981182 0.278087 0.000786 3 8 0 -1.505083 -1.090965 0.000260 4 1 0 -0.513700 -1.221958 -0.000018 5 8 0 -1.145448 1.180980 -0.000496 6 6 0 1.896945 -0.183592 0.000131 7 1 0 2.983218 -0.275116 0.000330 8 8 0 1.504320 1.091197 0.000328 9 8 0 1.147358 -1.180782 -0.000424 10 1 0 0.494975 1.211527 -0.000060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8330450 2.3053878 1.6523368 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.4128417276 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409084185 A.U. after 11 cycles Convg = 0.8751D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169094 0.000010574 -0.000617319 2 1 0.000004911 -0.000010820 0.000128251 3 8 -0.000476710 0.000002742 0.011520601 4 1 -0.000283357 -0.000006741 -0.011205392 5 8 -0.000683331 0.000004871 -0.000440939 6 6 -0.001256092 -0.000024255 0.000022266 7 1 0.000163303 0.000007708 0.000071810 8 8 0.000608700 0.000003709 -0.000454786 9 8 0.000795810 0.000013046 0.000377645 10 1 -0.000042328 -0.000000834 0.000597864 ------------------------------------------------------------------- Cartesian Forces: Max 0.011520601 RMS 0.002968400 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000128( 1) 3 O 1 -0.000823( 2) 2 0.000187( 10) 4 H 3 0.011181( 3) 1 -0.001491( 11) 2 -0.000021( 18) 0 5 O 1 0.000259( 4) 3 -0.001284( 12) 4 0.000003( 19) 0 6 C 5 -0.000492( 5) 1 -0.002149( 13) 3 -0.000006( 20) 0 7 H 6 -0.000072( 6) 5 0.000336( 14) 1 0.000005( 21) 0 8 O 6 -0.000471( 7) 5 -0.000826( 15) 1 0.000007( 22) 0 9 O 6 0.000875( 8) 5 0.000239( 16) 1 -0.000032( 23) 0 10 H 8 0.000599( 9) 6 0.000044( 17) 5 0.000000( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011181181 RMS 0.002387043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00318 0.01103 0.02256 0.02849 0.07784 Eigenvalues --- 0.08987 0.13174 0.19837 0.22191 0.24763 Eigenvalues --- 0.26304 0.27188 0.34826 0.34899 0.38376 Eigenvalues --- 0.42161 0.55867 0.57580 0.65293 0.78769 Eigenvalues --- 0.81238 0.91872 1.635171000.00000 RFO step: Lambda=-2.89917243D-05 EMin= 3.18328929D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05892 0.00013 0.00000 0.00027 0.00027 2.05920 B2 2.52035 -0.00082 0.00000 -0.00216 -0.00216 2.51819 B4 2.35748 0.00026 0.00000 0.00190 0.00190 2.35938 B5 6.30110 -0.00049 0.00000 -0.01018 -0.01018 6.29092 B6 2.06003 -0.00007 0.00000 -0.00024 -0.00024 2.05979 B7 2.52067 -0.00047 0.00000 -0.00293 -0.00293 2.51774 B8 2.35744 0.00088 0.00000 0.00186 0.00186 2.35930 B9 1.92089 0.00060 0.00000 0.00335 0.00335 1.92424 A1 1.95425 0.00019 0.00000 0.00213 0.00213 1.95638 A2 1.99940 -0.00149 0.00000 -0.00358 -0.00358 1.99582 A3 2.19912 -0.00128 0.00000 0.00058 0.00058 2.19971 A4 1.79441 -0.00215 0.00000 -0.00370 -0.00370 1.79071 A5 2.80403 0.00034 0.00000 -0.00153 -0.00153 2.80249 A6 0.85040 -0.00083 0.00000 -0.00369 -0.00369 0.84671 A7 1.34783 0.00024 0.00000 0.00446 0.00446 1.35229 A8 1.98822 0.00004 0.00000 0.00242 0.00242 1.99065 D1 -3.14126 -0.00002 0.00000 0.00045 0.00045 -3.14081 D2 0.00022 0.00000 0.00000 0.00026 0.00026 0.00048 D3 -0.00057 -0.00001 0.00000 -0.00004 -0.00004 -0.00061 D4 -3.14101 0.00001 0.00000 -0.00146 -0.00146 -3.14247 D5 3.14252 0.00001 0.00000 0.00097 0.00097 3.14349 D6 0.00098 -0.00003 0.00000 -0.00033 -0.00033 0.00064 D7 -0.00010 0.00000 0.00000 0.00049 0.00049 0.00038 B3 1.88973 0.01118 0.00000 0.00000 0.00000 1.88973 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.010175 0.001800 NO RMS Displacement 0.002972 0.001200 NO Predicted change in Energy=-1.449586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089681( 1) 3 3 O 1 1.332568( 2) 2 112.092( 10) 4 4 H 3 1.000000( 3) 1 114.352( 11) 2 -179.955( 18) 0 5 5 O 1 1.248531( 4) 3 126.034( 12) 4 0.027( 19) 0 6 6 C 5 3.329014( 5) 1 102.600( 13) 3 -0.035( 20) 0 7 7 H 6 1.089995( 6) 5 160.571( 14) 1 -180.050( 21) 0 8 8 O 6 1.332331( 7) 5 48.513( 15) 1 180.109( 22) 0 9 9 O 6 1.248488( 8) 5 77.480( 16) 1 0.037( 23) 0 10 10 H 8 1.018263( 9) 6 114.056( 17) 5 0.022( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089681 3 8 0 1.234732 0.000000 -0.501174 4 1 0 1.274162 0.000715 -1.500397 5 8 0 -1.060266 0.000310 -0.659291 6 6 0 0.038588 0.003050 -3.801718 7 1 0 0.035637 0.003602 -4.891709 8 8 0 -1.194860 0.004285 -3.298022 9 8 0 1.099741 0.001955 -3.143940 10 1 0 -1.227597 0.003242 -2.280286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089681 0.000000 3 O 1.332568 2.013798 0.000000 4 H 1.968420 2.886519 1.000000 0.000000 5 O 1.248531 2.045255 2.300438 2.481333 0.000000 6 C 3.801915 4.891552 3.510607 2.612036 3.329014 7 H 4.891840 5.981497 4.551334 3.610395 4.371999 8 O 3.507799 4.547488 3.704766 3.054102 2.642164 9 O 3.330734 4.374126 2.646211 1.652773 3.292281 10 H 2.589731 3.586597 3.037813 2.620502 1.629611 6 7 8 9 10 6 C 0.000000 7 H 1.089995 0.000000 8 O 1.332331 2.013446 0.000000 9 O 1.248488 2.046221 2.299770 0.000000 10 H 1.979389 2.900912 1.018263 2.482419 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.891839 0.179789 0.000097 2 1 0 -2.977645 0.271596 0.001093 3 8 0 -1.496474 -1.092778 0.000306 4 1 0 -0.504126 -1.216253 0.000128 5 8 0 -1.145563 1.180739 -0.000769 6 6 0 1.893113 -0.178960 -0.000310 7 1 0 2.979477 -0.267853 -0.000756 8 8 0 1.495128 1.092540 0.000720 9 8 0 1.148269 -1.180922 -0.000228 10 1 0 0.483768 1.210905 0.000589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8301043 2.3184055 1.6587754 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.6679774881 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.409099520 A.U. after 9 cycles Convg = 0.7799D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024765 0.000033142 0.000016763 2 1 0.000117643 -0.000026583 0.000002267 3 8 -0.000672331 0.000001613 0.011932346 4 1 0.000460846 -0.000006801 -0.011979591 5 8 0.000063456 0.000012402 -0.000007380 6 6 -0.000031434 0.000065578 -0.000088694 7 1 0.000015940 -0.000014114 -0.000006147 8 8 -0.000055992 -0.000027373 -0.000084991 9 8 0.000069495 -0.000026255 0.000135274 10 1 0.000007613 -0.000011609 0.000080153 ------------------------------------------------------------------- Cartesian Forces: Max 0.011979591 RMS 0.003091019 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000002( 1) 3 O 1 -0.000178( 2) 2 -0.000059( 10) 4 H 3 0.011988( 3) 1 -0.000022( 11) 2 -0.000051( 18) 0 5 O 1 -0.000074( 4) 3 -0.000392( 12) 4 0.000024( 19) 0 6 C 5 -0.000032( 5) 1 -0.000363( 13) 3 0.000010( 20) 0 7 H 6 0.000006( 6) 5 0.000033( 14) 1 -0.000010( 21) 0 8 O 6 0.000043( 7) 5 0.000037( 15) 1 -0.000067( 22) 0 9 O 6 0.000130( 8) 5 -0.000185( 16) 1 0.000060( 23) 0 10 H 8 0.000080( 9) 6 -0.000020( 17) 5 -0.000020( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.011988438 RMS 0.002450549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -1.53D-05 DEPred=-1.45D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 1.46D-02 DXNew= 8.4090D-02 4.3679D-02 Trust test= 1.06D+00 RLast= 1.46D-02 DXMaxT set to 5.00D-02 ITU= 1 0 Eigenvalues --- 0.00318 0.01116 0.02248 0.02862 0.07977 Eigenvalues --- 0.08991 0.13122 0.19858 0.22193 0.24712 Eigenvalues --- 0.26334 0.27180 0.34826 0.34898 0.38381 Eigenvalues --- 0.42090 0.55815 0.57512 0.65289 0.78762 Eigenvalues --- 0.81228 0.91859 1.631781000.00000 RFO step: Lambda=-4.72360250D-07 EMin= 3.17737586D-03 Quartic linear search produced a step of 0.02799. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05920 0.00000 0.00001 0.00000 0.00001 2.05921 B2 2.51819 -0.00018 -0.00006 -0.00042 -0.00048 2.51771 B4 2.35938 -0.00007 0.00005 0.00002 0.00007 2.35945 B5 6.29092 -0.00003 -0.00028 0.00040 0.00012 6.29104 B6 2.05979 0.00001 -0.00001 0.00001 0.00000 2.05979 B7 2.51774 0.00004 -0.00008 0.00016 0.00007 2.51781 B8 2.35930 0.00013 0.00005 0.00008 0.00013 2.35943 B9 1.92424 0.00008 0.00009 0.00021 0.00030 1.92454 A1 1.95638 -0.00006 0.00006 0.00007 0.00013 1.95650 A2 1.99582 -0.00002 -0.00010 0.00024 0.00014 1.99596 A3 2.19971 -0.00039 0.00002 -0.00034 -0.00032 2.19938 A4 1.79071 -0.00036 -0.00010 -0.00005 -0.00015 1.79056 A5 2.80249 0.00003 -0.00004 0.00044 0.00040 2.80289 A6 0.84671 0.00004 -0.00010 0.00034 0.00024 0.84694 A7 1.35229 -0.00018 0.00012 -0.00049 -0.00037 1.35192 A8 1.99065 -0.00002 0.00007 -0.00030 -0.00023 1.99042 D1 -3.14081 -0.00005 0.00001 -0.00069 -0.00068 -3.14149 D2 0.00048 0.00002 0.00001 -0.00035 -0.00034 0.00014 D3 -0.00061 0.00001 0.00000 0.00035 0.00035 -0.00026 D4 -3.14247 -0.00001 -0.00004 0.00013 0.00009 -3.14238 D5 3.14349 -0.00007 0.00003 -0.00140 -0.00137 3.14212 D6 0.00064 0.00006 -0.00001 -0.00041 -0.00042 0.00022 D7 0.00038 -0.00002 0.00001 -0.00032 -0.00030 0.00008 B3 1.88973 0.01199 0.00000 0.00000 0.00000 1.88973 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-2.386318D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0897 -DE/DX = 0.0 ! ! B2 1.3326 -DE/DX = -0.0002 ! ! B4 1.2485 -DE/DX = -0.0001 ! ! B5 3.329 -DE/DX = 0.0 ! ! B6 1.09 -DE/DX = 0.0 ! ! B7 1.3323 -DE/DX = 0.0 ! ! B8 1.2485 -DE/DX = 0.0001 ! ! B9 1.0183 -DE/DX = 0.0001 ! ! A1 112.0921 -DE/DX = -0.0001 ! ! A2 114.3519 -DE/DX = 0.0 ! ! A3 126.0338 -DE/DX = -0.0004 ! ! A4 102.6002 -DE/DX = -0.0004 ! ! A5 160.571 -DE/DX = 0.0 ! ! A6 48.5129 -DE/DX = 0.0 ! ! A7 77.4803 -DE/DX = -0.0002 ! ! A8 114.0556 -DE/DX = 0.0 ! ! D1 -179.955 -DE/DX = -0.0001 ! ! D2 0.0274 -DE/DX = 0.0 ! ! D3 -0.0348 -DE/DX = 0.0 ! ! D4 -180.0504 -DE/DX = 0.0 ! ! D5 180.1086 -DE/DX = -0.0001 ! ! D6 0.0369 -DE/DX = 0.0001 ! ! D7 0.0219 -DE/DX = 0.0 ! ! B3 1.0 -DE/DX = 0.012 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089681( 1) 3 3 O 1 1.332568( 2) 2 112.092( 10) 4 4 H 3 1.020000( 3) 1 114.352( 11) 2 -179.955( 18) 0 5 5 O 1 1.248531( 4) 3 126.034( 12) 4 0.027( 19) 0 6 6 C 5 3.329014( 5) 1 102.600( 13) 3 -0.035( 20) 0 7 7 H 6 1.089995( 6) 5 160.571( 14) 1 -180.050( 21) 0 8 8 O 6 1.332331( 7) 5 48.513( 15) 1 180.109( 22) 0 9 9 O 6 1.248488( 8) 5 77.480( 16) 1 0.037( 23) 0 10 10 H 8 1.018263( 9) 6 114.056( 17) 5 0.022( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089681 3 8 0 1.234732 0.000000 -0.501174 4 1 0 1.274950 0.000729 -1.520381 5 8 0 -1.060266 0.000310 -0.659291 6 6 0 0.038588 0.003050 -3.801718 7 1 0 0.035637 0.003602 -4.891709 8 8 0 -1.194860 0.004285 -3.298022 9 8 0 1.099741 0.001955 -3.143940 10 1 0 -1.227597 0.003242 -2.280286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089681 0.000000 3 O 1.332568 2.013798 0.000000 4 H 1.984202 2.904810 1.020000 0.000000 5 O 1.248531 2.045255 2.300438 2.488918 0.000000 6 C 3.801915 4.891552 3.510607 2.594821 3.329014 7 H 4.891840 5.981497 4.551334 3.591902 4.371999 8 O 3.507799 4.547488 3.704766 3.043022 2.642164 9 O 3.330734 4.374126 2.646211 1.632986 3.292281 10 H 2.589731 3.586597 3.037813 2.615378 1.629611 6 7 8 9 10 6 C 0.000000 7 H 1.089995 0.000000 8 O 1.332331 2.013446 0.000000 9 O 1.248488 2.046221 2.299770 0.000000 10 H 1.979389 2.900912 1.018263 2.482419 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.892308 0.179247 0.000097 2 1 0 -2.978143 0.270713 0.001093 3 8 0 -1.496544 -1.093196 0.000306 4 1 0 -0.484310 -1.218823 0.000125 5 8 0 -1.146347 1.180431 -0.000769 6 6 0 1.892755 -0.178315 -0.000310 7 1 0 2.979148 -0.266867 -0.000756 8 8 0 1.494371 1.093060 0.000720 9 8 0 1.148226 -1.180511 -0.000228 10 1 0 0.482974 1.211108 0.000589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8296875 2.3186174 1.6588501 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.6110843667 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409306456 A.U. after 11 cycles Convg = 0.7592D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001358092 0.000033340 -0.000603077 2 1 0.000021178 -0.000026523 0.000131813 3 8 -0.000182875 0.000010073 -0.000434486 4 1 -0.000870015 -0.000015127 0.000640808 5 8 -0.000644083 0.000012948 -0.000472151 6 6 -0.001303534 0.000066700 -0.000032086 7 1 0.000177063 -0.000014276 0.000070044 8 8 0.000558535 -0.000027725 -0.000536277 9 8 0.000926909 -0.000027092 0.000551929 10 1 -0.000041270 -0.000012318 0.000683482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358092 RMS 0.000523794 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000132( 1) 3 O 1 -0.001053( 2) 2 0.000142( 10) 4 H 3 -0.000675( 3) 1 -0.001627( 11) 2 -0.000051( 18) 0 5 O 1 0.000137( 4) 3 -0.002000( 12) 4 0.000024( 19) 0 6 C 5 -0.000591( 5) 1 -0.002938( 13) 3 0.000012( 20) 0 7 H 6 -0.000071( 6) 5 0.000364( 14) 1 -0.000010( 21) 0 8 O 6 -0.000423( 7) 5 -0.000799( 15) 1 -0.000067( 22) 0 9 O 6 0.001079( 8) 5 0.000045( 16) 1 0.000060( 23) 0 10 H 8 0.000684( 9) 6 0.000037( 17) 5 -0.000020( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.002937758 RMS 0.000909453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 7 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00318 0.01116 0.02248 0.02862 0.07977 Eigenvalues --- 0.08991 0.13122 0.19858 0.22193 0.24712 Eigenvalues --- 0.26334 0.27180 0.34826 0.34898 0.38381 Eigenvalues --- 0.42090 0.55815 0.57512 0.65289 0.78762 Eigenvalues --- 0.81228 0.91859 1.631781000.00000 RFO step: Lambda=-3.90456096D-05 EMin= 3.17737586D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05920 0.00013 0.00000 0.00028 0.00028 2.05948 B2 2.51819 -0.00105 0.00000 -0.00310 -0.00310 2.51508 B4 2.35938 0.00014 0.00000 0.00218 0.00218 2.36156 B5 6.29092 -0.00059 0.00000 -0.01136 -0.01136 6.27956 B6 2.05979 -0.00007 0.00000 -0.00026 -0.00026 2.05953 B7 2.51774 -0.00042 0.00000 -0.00307 -0.00307 2.51467 B8 2.35930 0.00108 0.00000 0.00221 0.00221 2.36151 B9 1.92424 0.00068 0.00000 0.00406 0.00406 1.92830 A1 1.95638 0.00014 0.00000 0.00261 0.00261 1.95898 A2 1.99582 -0.00163 0.00000 -0.00344 -0.00344 1.99238 A3 2.19971 -0.00200 0.00000 0.00002 0.00002 2.19972 A4 1.79071 -0.00294 0.00000 -0.00460 -0.00460 1.78611 A5 2.80249 0.00036 0.00000 -0.00138 -0.00138 2.80111 A6 0.84671 -0.00080 0.00000 -0.00377 -0.00377 0.84294 A7 1.35229 0.00005 0.00000 0.00459 0.00459 1.35688 A8 1.99065 0.00004 0.00000 0.00254 0.00254 1.99319 D1 -3.14081 -0.00005 0.00000 -0.00018 -0.00018 -3.14099 D2 0.00048 0.00002 0.00000 -0.00006 -0.00006 0.00042 D3 -0.00061 0.00001 0.00000 0.00004 0.00004 -0.00057 D4 -3.14247 -0.00001 0.00000 -0.00213 -0.00213 -3.14460 D5 3.14349 -0.00007 0.00000 0.00037 0.00037 3.14386 D6 0.00064 0.00006 0.00000 0.00006 0.00006 0.00070 D7 0.00038 -0.00002 0.00000 0.00013 0.00013 0.00052 B3 1.92752 -0.00067 0.00000 0.00000 0.00000 1.92752 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.011363 0.001800 NO RMS Displacement 0.003307 0.001200 NO Predicted change in Energy=-1.952793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089831( 1) 3 3 O 1 1.330926( 2) 2 112.241( 10) 4 4 H 3 1.020000( 3) 1 114.155( 11) 2 -179.965( 18) 0 5 5 O 1 1.249686( 4) 3 126.035( 12) 4 0.024( 19) 0 6 6 C 5 3.323001( 5) 1 102.337( 13) 3 -0.033( 20) 0 7 7 H 6 1.089857( 6) 5 160.492( 14) 1 -180.172( 21) 0 8 8 O 6 1.330707( 7) 5 48.297( 15) 1 180.130( 22) 0 9 9 O 6 1.249655( 8) 5 77.743( 16) 1 0.040( 23) 0 10 10 H 8 1.020410( 9) 6 114.201( 17) 5 0.030( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089831 3 8 0 1.231900 0.000000 -0.503770 4 1 0 1.265959 0.000561 -1.523201 5 8 0 -1.062975 0.000183 -0.657114 6 6 0 0.040079 0.002481 -3.791696 7 1 0 0.037778 0.002095 -4.881551 8 8 0 -1.190958 0.004115 -3.286395 9 8 0 1.103945 0.001443 -3.136084 10 1 0 -1.224517 0.003229 -2.266537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089831 0.000000 3 O 1.330926 2.014235 0.000000 4 H 1.980605 2.903548 1.020000 0.000000 5 O 1.249686 2.044929 2.299993 2.484762 0.000000 6 C 3.791908 4.881691 3.497270 2.578537 3.323001 7 H 4.881697 5.971501 4.537719 3.575884 4.365492 8 O 3.495539 4.535389 3.689615 3.024121 2.632397 9 O 3.324714 4.367729 2.635423 1.621000 3.292543 10 H 2.576169 3.572766 3.023466 2.599044 1.617513 6 7 8 9 10 6 C 0.000000 7 H 1.089857 0.000000 8 O 1.330707 2.013533 0.000000 9 O 1.249655 2.045328 2.299822 0.000000 10 H 1.981240 2.903736 1.020410 2.485529 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887941 0.173678 0.000063 2 1 0 -2.974196 0.261882 0.000905 3 8 0 -1.485524 -1.094952 0.000418 4 1 0 -0.472194 -1.211405 0.000213 5 8 0 -1.146953 1.179984 -0.000905 6 6 0 1.888074 -0.173142 -0.000361 7 1 0 2.974539 -0.259053 -0.001590 8 8 0 1.484064 1.094753 0.000919 9 8 0 1.148511 -1.180458 -0.000249 10 1 0 0.470267 1.210742 0.000800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8277628 2.3343592 1.6667350 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.9285121176 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.409326837 A.U. after 9 cycles Convg = 0.9537D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001709 0.000017900 0.000051545 2 1 0.000099245 -0.000020171 -0.000002763 3 8 -0.000188264 0.000009945 0.000261792 4 1 0.000062241 -0.000009573 -0.000352526 5 8 0.000033257 0.000020066 0.000034275 6 6 -0.000041817 0.000002028 -0.000126328 7 1 0.000026558 0.000015972 -0.000004357 8 8 -0.000043987 -0.000019745 -0.000123043 9 8 0.000044140 -0.000009963 0.000152840 10 1 0.000006917 -0.000006460 0.000108565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352526 RMS 0.000103551 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000003( 1) 3 O 1 -0.000082( 2) 2 -0.000037( 10) 4 H 3 0.000354( 3) 1 0.000097( 11) 2 -0.000038( 18) 0 5 O 1 -0.000043( 4) 3 -0.000271( 12) 4 0.000021( 19) 0 6 C 5 -0.000010( 5) 1 -0.000324( 13) 3 0.000020( 20) 0 7 H 6 0.000004( 6) 5 0.000055( 14) 1 0.000011( 21) 0 8 O 6 0.000029( 7) 5 0.000049( 15) 1 -0.000046( 22) 0 9 O 6 0.000118( 8) 5 -0.000253( 16) 1 0.000023( 23) 0 10 H 8 0.000108( 9) 6 -0.000020( 17) 5 -0.000011( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.000354402 RMS 0.000132958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 7 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -2.04D-05 DEPred=-1.95D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4090D-02 4.8609D-02 Trust test= 1.04D+00 RLast= 1.62D-02 DXMaxT set to 5.00D-02 ITU= 1 0 Eigenvalues --- 0.00320 0.01129 0.02284 0.02862 0.08177 Eigenvalues --- 0.08992 0.13079 0.19839 0.22179 0.24629 Eigenvalues --- 0.26329 0.27367 0.34826 0.34900 0.38370 Eigenvalues --- 0.42031 0.55833 0.57472 0.65308 0.78756 Eigenvalues --- 0.81213 0.91858 1.628351000.00000 RFO step: Lambda=-5.11944789D-07 EMin= 3.20035854D-03 Quartic linear search produced a step of 0.01018. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 B2 2.51508 -0.00008 -0.00003 -0.00032 -0.00035 2.51473 B4 2.36156 -0.00004 0.00002 0.00007 0.00009 2.36166 B5 6.27956 -0.00001 -0.00012 0.00059 0.00048 6.28004 B6 2.05953 0.00000 0.00000 -0.00001 -0.00001 2.05952 B7 2.51467 0.00003 -0.00003 0.00008 0.00005 2.51472 B8 2.36151 0.00012 0.00002 0.00009 0.00012 2.36162 B9 1.92830 0.00011 0.00004 0.00032 0.00037 1.92866 A1 1.95898 -0.00004 0.00003 0.00008 0.00011 1.95909 A2 1.99238 0.00010 -0.00003 0.00051 0.00048 1.99286 A3 2.19972 -0.00027 0.00000 -0.00011 -0.00011 2.19961 A4 1.78611 -0.00032 -0.00005 -0.00020 -0.00024 1.78587 A5 2.80111 0.00005 -0.00001 0.00057 0.00055 2.80167 A6 0.84294 0.00005 -0.00004 0.00035 0.00032 0.84325 A7 1.35688 -0.00025 0.00005 -0.00056 -0.00052 1.35636 A8 1.99319 -0.00002 0.00003 -0.00028 -0.00025 1.99293 D1 -3.14099 -0.00004 0.00000 -0.00036 -0.00036 -3.14135 D2 0.00042 0.00002 0.00000 -0.00012 -0.00012 0.00030 D3 -0.00057 0.00002 0.00000 0.00028 0.00028 -0.00029 D4 -3.14460 0.00001 -0.00002 0.00166 0.00164 -3.14296 D5 3.14386 -0.00005 0.00000 -0.00170 -0.00170 3.14216 D6 0.00070 0.00002 0.00000 -0.00056 -0.00056 0.00014 D7 0.00052 -0.00001 0.00000 -0.00038 -0.00037 0.00014 B3 1.92752 0.00035 0.00000 0.00000 0.00000 1.92752 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-2.534498D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0898 -DE/DX = 0.0 ! ! B2 1.3309 -DE/DX = -0.0001 ! ! B4 1.2497 -DE/DX = 0.0 ! ! B5 3.323 -DE/DX = 0.0 ! ! B6 1.0899 -DE/DX = 0.0 ! ! B7 1.3307 -DE/DX = 0.0 ! ! B8 1.2497 -DE/DX = 0.0001 ! ! B9 1.0204 -DE/DX = 0.0001 ! ! A1 112.2415 -DE/DX = 0.0 ! ! A2 114.155 -DE/DX = 0.0001 ! ! A3 126.0348 -DE/DX = -0.0003 ! ! A4 102.3368 -DE/DX = -0.0003 ! ! A5 160.492 -DE/DX = 0.0001 ! ! A6 48.2967 -DE/DX = 0.0 ! ! A7 77.7433 -DE/DX = -0.0003 ! ! A8 114.2012 -DE/DX = 0.0 ! ! D1 -179.9654 -DE/DX = 0.0 ! ! D2 0.0242 -DE/DX = 0.0 ! ! D3 -0.0326 -DE/DX = 0.0 ! ! D4 -180.1725 -DE/DX = 0.0 ! ! D5 180.1296 -DE/DX = 0.0 ! ! D6 0.0402 -DE/DX = 0.0 ! ! D7 0.0296 -DE/DX = 0.0 ! ! B3 1.02 -DE/DX = 0.0004 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089831( 1) 3 3 O 1 1.330926( 2) 2 112.241( 10) 4 4 H 3 1.040000( 3) 1 114.155( 11) 2 -179.965( 18) 0 5 5 O 1 1.249686( 4) 3 126.035( 12) 4 0.024( 19) 0 6 6 C 5 3.323001( 5) 1 102.337( 13) 3 -0.033( 20) 0 7 7 H 6 1.089857( 6) 5 160.492( 14) 1 -180.172( 21) 0 8 8 O 6 1.330707( 7) 5 48.297( 15) 1 180.130( 22) 0 9 9 O 6 1.249655( 8) 5 77.743( 16) 1 0.040( 23) 0 10 10 H 8 1.020410( 9) 6 114.201( 17) 5 0.030( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089831 3 8 0 1.231900 0.000000 -0.503770 4 1 0 1.266627 0.000572 -1.543190 5 8 0 -1.062975 0.000183 -0.657114 6 6 0 0.040079 0.002481 -3.791696 7 1 0 0.037778 0.002095 -4.881551 8 8 0 -1.190958 0.004115 -3.286395 9 8 0 1.103945 0.001443 -3.136084 10 1 0 -1.224517 0.003229 -2.266537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089831 0.000000 3 O 1.330926 2.014235 0.000000 4 H 1.996442 2.921839 1.040000 0.000000 5 O 1.249686 2.044929 2.299993 2.492424 0.000000 6 C 3.791908 4.881691 3.497270 2.561289 3.323001 7 H 4.881697 5.971501 4.537719 3.557348 4.365492 8 O 3.495539 4.535389 3.689615 3.013055 2.632397 9 O 3.324714 4.367729 2.635423 1.601181 3.292543 10 H 2.576169 3.572766 3.023466 2.594039 1.617513 6 7 8 9 10 6 C 0.000000 7 H 1.089857 0.000000 8 O 1.330707 2.013533 0.000000 9 O 1.249655 2.045328 2.299822 0.000000 10 H 1.981240 2.903736 1.020410 2.485529 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888410 0.173124 0.000063 2 1 0 -2.974693 0.260982 0.000905 3 8 0 -1.485589 -1.095378 0.000419 4 1 0 -0.452352 -1.213785 0.000209 5 8 0 -1.147742 1.179666 -0.000905 6 6 0 1.887715 -0.172493 -0.000361 7 1 0 2.974207 -0.258059 -0.001590 8 8 0 1.483301 1.095273 0.000919 9 8 0 1.148473 -1.180045 -0.000249 10 1 0 0.469467 1.210939 0.000800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8273785 2.3345603 1.6668062 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 233.8765257798 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409135281 A.U. after 11 cycles Convg = 0.6404D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001455512 0.000018108 -0.000551837 2 1 -0.000013512 -0.000020129 0.000131665 3 8 0.000050580 0.000015297 -0.010051306 4 1 -0.001097710 -0.000014628 0.010141196 5 8 -0.000716659 0.000020605 -0.000477082 6 6 -0.001419816 0.000003506 -0.000066502 7 1 0.000201107 0.000015874 0.000078870 8 8 0.000618805 -0.000020351 -0.000619154 9 8 0.000967366 -0.000011097 0.000642142 10 1 -0.000045673 -0.000007184 0.000772009 ------------------------------------------------------------------- Cartesian Forces: Max 0.010141196 RMS 0.002664857 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000132( 1) 3 O 1 -0.001003( 2) 2 0.000200( 10) 4 H 3 -0.010172( 3) 1 -0.001491( 11) 2 -0.000038( 18) 0 5 O 1 0.000162( 4) 3 -0.002078( 12) 4 0.000022( 19) 0 6 C 5 -0.000655( 5) 1 -0.003232( 13) 3 0.000021( 20) 0 7 H 6 -0.000079( 6) 5 0.000414( 14) 1 0.000010( 21) 0 8 O 6 -0.000472( 7) 5 -0.000864( 15) 1 -0.000045( 22) 0 9 O 6 0.001160( 8) 5 -0.000092( 16) 1 0.000023( 23) 0 10 H 8 0.000773( 9) 6 0.000039( 17) 5 -0.000012( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.010172201 RMS 0.002282922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 8 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00320 0.01129 0.02284 0.02862 0.08177 Eigenvalues --- 0.08992 0.13079 0.19839 0.22179 0.24629 Eigenvalues --- 0.26329 0.27367 0.34826 0.34900 0.38370 Eigenvalues --- 0.42031 0.55833 0.57472 0.65308 0.78756 Eigenvalues --- 0.81213 0.91858 1.628351000.00000 RFO step: Lambda=-4.40038424D-05 EMin= 3.20035854D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05948 0.00013 0.00000 0.00028 0.00028 2.05976 B2 2.51508 -0.00100 0.00000 -0.00350 -0.00350 2.51158 B4 2.36156 0.00016 0.00000 0.00246 0.00246 2.36402 B5 6.27956 -0.00065 0.00000 -0.01226 -0.01226 6.26730 B6 2.05953 -0.00008 0.00000 -0.00031 -0.00031 2.05922 B7 2.51467 -0.00047 0.00000 -0.00338 -0.00338 2.51130 B8 2.36151 0.00116 0.00000 0.00246 0.00246 2.36397 B9 1.92830 0.00077 0.00000 0.00476 0.00476 1.93306 A1 1.95898 0.00020 0.00000 0.00297 0.00297 1.96195 A2 1.99238 -0.00149 0.00000 -0.00245 -0.00245 1.98993 A3 2.19972 -0.00208 0.00000 0.00015 0.00015 2.19987 A4 1.78611 -0.00323 0.00000 -0.00536 -0.00536 1.78075 A5 2.80111 0.00041 0.00000 -0.00109 -0.00109 2.80003 A6 0.84294 -0.00086 0.00000 -0.00388 -0.00388 0.83906 A7 1.35688 -0.00009 0.00000 0.00461 0.00461 1.36149 A8 1.99319 0.00004 0.00000 0.00265 0.00265 1.99584 D1 -3.14099 -0.00004 0.00000 -0.00001 -0.00001 -3.14100 D2 0.00042 0.00002 0.00000 0.00012 0.00012 0.00054 D3 -0.00057 0.00002 0.00000 0.00007 0.00007 -0.00050 D4 -3.14460 0.00001 0.00000 -0.00024 -0.00024 -3.14485 D5 3.14386 -0.00005 0.00000 -0.00057 -0.00057 3.14328 D6 0.00070 0.00002 0.00000 -0.00023 -0.00023 0.00047 D7 0.00052 -0.00001 0.00000 -0.00009 -0.00009 0.00043 B3 1.96532 -0.01017 0.00000 0.00000 0.00000 1.96532 Item Value Threshold Converged? Maximum Force 0.003232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.012260 0.001800 NO RMS Displacement 0.003521 0.001200 NO Predicted change in Energy=-2.200847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089977( 1) 3 3 O 1 1.329073( 2) 2 112.412( 10) 4 4 H 3 1.040000( 3) 1 114.015( 11) 2 -179.966( 18) 0 5 5 O 1 1.250988( 4) 3 126.044( 12) 4 0.031( 19) 0 6 6 C 5 3.316513( 5) 1 102.029( 13) 3 -0.028( 20) 0 7 7 H 6 1.089694( 6) 5 160.430( 14) 1 -180.186( 21) 0 8 8 O 6 1.328921( 7) 5 48.074( 15) 1 180.097( 22) 0 9 9 O 6 1.250959( 8) 5 78.007( 16) 1 0.027( 23) 0 10 10 H 8 1.022930( 9) 6 114.353( 17) 5 0.024( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089977 3 8 0 1.228687 0.000000 -0.506718 4 1 0 1.257780 0.000564 -1.546311 5 8 0 -1.066130 0.000055 -0.654476 6 6 0 0.041788 0.001798 -3.780460 7 1 0 0.040750 0.001126 -4.870153 8 8 0 -1.186769 0.002936 -3.273827 9 8 0 1.108315 0.001173 -3.126687 10 1 0 -1.221448 0.002319 -2.251486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089977 0.000000 3 O 1.329073 2.014723 0.000000 4 H 1.993261 2.920963 1.040000 0.000000 5 O 1.250988 2.044443 2.299569 2.489162 0.000000 6 C 3.780691 4.870616 3.482257 2.543631 3.316513 7 H 4.870324 5.960269 4.522251 3.539645 4.358568 8 O 3.482294 4.522302 3.673055 2.993349 2.622129 9 O 3.317308 4.359887 2.622732 1.587428 3.292421 10 H 2.561470 3.557712 3.007886 2.577566 1.604546 6 7 8 9 10 6 C 0.000000 7 H 1.089694 0.000000 8 O 1.328921 2.013719 0.000000 9 O 1.250959 2.044350 2.299796 0.000000 10 H 1.983312 2.906985 1.022930 2.488729 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883443 0.166992 0.000063 2 1 0 -2.970156 0.251280 0.000681 3 8 0 -1.473256 -1.097200 0.000248 4 1 0 -0.439026 -1.206597 0.000233 5 8 0 -1.148484 1.179319 -0.000664 6 6 0 1.882465 -0.167012 -0.000268 7 1 0 2.968975 -0.250242 -0.001559 8 8 0 1.472354 1.097045 0.000684 9 8 0 1.148176 -1.179789 -0.000112 10 1 0 0.455755 1.210677 0.000634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8254432 2.3522787 1.6756583 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 234.2321327317 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.409157839 A.U. after 10 cycles Convg = 0.2608D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005125 0.000002712 0.000086672 2 1 0.000089749 -0.000013780 -0.000000298 3 8 0.000086476 0.000022379 -0.009059191 4 1 -0.000163630 -0.000018092 0.008979498 5 8 0.000012264 0.000020694 0.000023287 6 6 -0.000063519 -0.000034841 -0.000136946 7 1 0.000032071 0.000027665 -0.000006566 8 8 -0.000022681 -0.000007982 -0.000162549 9 8 0.000032391 0.000004091 0.000120311 10 1 0.000002004 -0.000002845 0.000155782 ------------------------------------------------------------------- Cartesian Forces: Max 0.009059191 RMS 0.002329842 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 -0.000041( 2) 2 -0.000028( 10) 4 H 3 -0.008981( 3) 1 0.000172( 11) 2 -0.000026( 18) 0 5 O 1 0.000010( 4) 3 -0.000115( 12) 4 0.000002( 19) 0 6 C 5 0.000022( 5) 1 -0.000111( 13) 3 0.000010( 20) 0 7 H 6 0.000007( 6) 5 0.000066( 14) 1 0.000019( 21) 0 8 O 6 0.000017( 7) 5 0.000021( 15) 1 -0.000019( 22) 0 9 O 6 0.000090( 8) 5 -0.000202( 16) 1 -0.000010( 23) 0 10 H 8 0.000156( 9) 6 -0.000014( 17) 5 -0.000005( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008980569 RMS 0.001834724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 8 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -2.26D-05 DEPred=-2.20D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4090D-02 5.1746D-02 Trust test= 1.02D+00 RLast= 1.72D-02 DXMaxT set to 5.17D-02 ITU= 1 0 Eigenvalues --- 0.00321 0.01123 0.02311 0.02862 0.08351 Eigenvalues --- 0.08995 0.13040 0.19780 0.22140 0.24581 Eigenvalues --- 0.26297 0.27655 0.34827 0.34901 0.38366 Eigenvalues --- 0.41957 0.55874 0.57454 0.65326 0.78753 Eigenvalues --- 0.81196 0.91868 1.626961000.00000 RFO step: Lambda=-4.48039836D-07 EMin= 3.20557312D-03 Quartic linear search produced a step of -0.00491. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05976 0.00000 0.00000 0.00001 0.00001 2.05976 B2 2.51158 -0.00004 0.00002 -0.00030 -0.00028 2.51130 B4 2.36402 0.00001 -0.00001 0.00011 0.00009 2.36412 B5 6.26730 0.00002 0.00006 0.00021 0.00027 6.26758 B6 2.05922 0.00001 0.00000 0.00000 0.00000 2.05922 B7 2.51130 0.00002 0.00002 -0.00001 0.00001 2.51130 B8 2.36397 0.00009 -0.00001 0.00013 0.00011 2.36408 B9 1.93306 0.00016 -0.00002 0.00049 0.00047 1.93353 A1 1.96195 -0.00003 -0.00001 0.00009 0.00008 1.96203 A2 1.98993 0.00017 0.00001 0.00064 0.00065 1.99058 A3 2.19987 -0.00011 0.00000 -0.00009 -0.00009 2.19978 A4 1.78075 -0.00011 0.00003 -0.00004 -0.00001 1.78074 A5 2.80003 0.00007 0.00001 0.00054 0.00054 2.80057 A6 0.83906 0.00002 0.00002 0.00024 0.00026 0.83932 A7 1.36149 -0.00020 -0.00002 -0.00044 -0.00046 1.36102 A8 1.99584 -0.00001 -0.00001 -0.00024 -0.00026 1.99558 D1 -3.14100 -0.00003 0.00000 -0.00028 -0.00028 -3.14128 D2 0.00054 0.00000 0.00000 -0.00018 -0.00018 0.00036 D3 -0.00050 0.00001 0.00000 0.00019 0.00019 -0.00031 D4 -3.14485 0.00002 0.00000 0.00227 0.00227 -3.14257 D5 3.14328 -0.00002 0.00000 -0.00152 -0.00152 3.14176 D6 0.00047 -0.00001 0.00000 -0.00051 -0.00051 -0.00004 D7 0.00043 0.00000 0.00000 -0.00035 -0.00035 0.00008 B3 1.96532 -0.00898 0.00000 0.00000 0.00000 1.96532 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.002271 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-2.259811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089980( 1) 3 3 O 1 1.328923( 2) 2 112.416( 10) 4 4 H 3 1.040000( 3) 1 114.052( 11) 2 -179.982( 18) 0 5 5 O 1 1.251038( 4) 3 126.038( 12) 4 0.021( 19) 0 6 6 C 5 3.316658( 5) 1 102.029( 13) 3 -0.018( 20) 0 7 7 H 6 1.089694( 6) 5 160.461( 14) 1 -180.056( 21) 0 8 8 O 6 1.328924( 7) 5 48.089( 15) 1 180.010( 22) 0 9 9 O 6 1.251020( 8) 5 77.981( 16) 1 -0.002( 23) 0 10 10 H 8 1.023179( 9) 6 114.338( 17) 5 0.004( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089980 3 8 0 1.228509 0.000000 -0.506757 4 1 0 1.258200 0.000294 -1.546333 5 8 0 -1.066164 -0.000050 -0.654516 6 6 0 0.041878 0.000821 -3.780610 7 1 0 0.041457 0.000697 -4.870303 8 8 0 -1.186828 0.000661 -3.274329 9 8 0 1.108137 0.000924 -3.126285 10 1 0 -1.221545 0.000453 -2.251740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089980 0.000000 3 O 1.328923 2.014647 0.000000 4 H 1.993543 2.921167 1.040000 0.000000 5 O 1.251038 2.044498 2.299425 2.489579 0.000000 6 C 3.780842 4.870770 3.482270 2.543901 3.316658 7 H 4.870480 5.960428 4.522126 3.539667 4.358864 8 O 3.482785 4.522804 3.673324 2.994016 2.622591 9 O 3.316870 4.359456 2.622292 1.587062 3.291995 10 H 2.561739 3.557986 3.007944 2.578126 1.604764 6 7 8 9 10 6 C 0.000000 7 H 1.089694 0.000000 8 O 1.328924 2.013906 0.000000 9 O 1.251020 2.044360 2.299735 0.000000 10 H 1.983351 2.907241 1.023179 2.488423 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883492 0.167084 0.000083 2 1 0 -2.970202 0.251446 0.000353 3 8 0 -1.473339 -1.096961 -0.000135 4 1 0 -0.439179 -1.207024 -0.000101 5 8 0 -1.148421 1.179392 -0.000050 6 6 0 1.882536 -0.167280 -0.000039 7 1 0 2.968993 -0.251200 -0.000433 8 8 0 1.472873 1.096926 0.000019 9 8 0 1.147647 -1.179697 0.000148 10 1 0 0.456039 1.210685 0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8261312 2.3521384 1.6756438 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 234.2316904610 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.409158089 A.U. after 9 cycles Convg = 0.1544D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114277 -0.000007533 0.000019178 2 1 0.000085050 -0.000002235 -0.000002743 3 8 0.000259889 0.000010881 -0.009025204 4 1 -0.000259653 -0.000003045 0.008985896 5 8 0.000015780 0.000007696 0.000029222 6 6 0.000005737 -0.000018322 -0.000035458 7 1 0.000009068 0.000011231 -0.000001601 8 8 -0.000015958 0.000000473 -0.000024141 9 8 0.000008184 0.000000218 0.000029148 10 1 0.000006180 0.000000635 0.000025704 ------------------------------------------------------------------- Cartesian Forces: Max 0.009025204 RMS 0.002326384 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000003( 1) 3 O 1 0.000015( 2) 2 -0.000017( 10) 4 H 3 -0.008990( 3) 1 -0.000006( 11) 2 -0.000004( 18) 0 5 O 1 -0.000037( 4) 3 -0.000114( 12) 4 0.000003( 19) 0 6 C 5 0.000010( 5) 1 -0.000124( 13) 3 0.000019( 20) 0 7 H 6 0.000002( 6) 5 0.000019( 14) 1 0.000008( 21) 0 8 O 6 0.000010( 7) 5 -0.000008( 15) 1 0.000002( 22) 0 9 O 6 0.000022( 8) 5 -0.000049( 16) 1 -0.000001( 23) 0 10 H 8 0.000025( 9) 6 -0.000014( 17) 5 0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008989647 RMS 0.001835402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 8 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 DE= -2.49D-07 DEPred=-2.26D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.08D-03 DXMaxT set to 5.17D-02 ITU= 0 1 0 Eigenvalues --- 0.00253 0.00937 0.02376 0.02882 0.08372 Eigenvalues --- 0.09003 0.13041 0.19607 0.22064 0.24550 Eigenvalues --- 0.26262 0.27781 0.34828 0.34902 0.38354 Eigenvalues --- 0.41809 0.55879 0.57438 0.65340 0.78748 Eigenvalues --- 0.81183 0.91879 1.623311000.00000 RFO step: Lambda=-9.29340476D-08 EMin= 2.52894307D-03 Quartic linear search produced a step of 0.22772. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05976 0.00000 0.00000 -0.00001 -0.00001 2.05975 B2 2.51130 0.00002 -0.00006 0.00011 0.00005 2.51135 B4 2.36412 -0.00004 0.00002 -0.00003 -0.00001 2.36411 B5 6.26758 0.00001 0.00006 0.00129 0.00135 6.26893 B6 2.05922 0.00000 0.00000 -0.00001 -0.00001 2.05921 B7 2.51130 0.00001 0.00000 0.00004 0.00004 2.51134 B8 2.36408 0.00002 0.00003 -0.00002 0.00001 2.36409 B9 1.93353 0.00003 0.00011 -0.00003 0.00008 1.93360 A1 1.96203 -0.00002 0.00002 -0.00003 -0.00002 1.96201 A2 1.99058 -0.00001 0.00015 -0.00006 0.00009 1.99067 A3 2.19978 -0.00011 -0.00002 -0.00004 -0.00006 2.19972 A4 1.78074 -0.00012 0.00000 -0.00036 -0.00036 1.78038 A5 2.80057 0.00002 0.00012 -0.00018 -0.00006 2.80051 A6 0.83932 -0.00001 0.00006 -0.00022 -0.00016 0.83916 A7 1.36102 -0.00005 -0.00011 0.00017 0.00007 1.36109 A8 1.99558 -0.00001 -0.00006 0.00009 0.00003 1.99561 D1 -3.14128 0.00000 -0.00006 0.00000 -0.00007 -3.14135 D2 0.00036 0.00000 -0.00004 -0.00008 -0.00012 0.00024 D3 -0.00031 0.00002 0.00004 -0.00019 -0.00015 -0.00046 D4 -3.14257 0.00001 0.00052 0.00346 0.00398 -3.13860 D5 3.14176 0.00000 -0.00035 -0.00030 -0.00064 3.14112 D6 -0.00004 0.00000 -0.00012 0.00055 0.00044 0.00039 D7 0.00008 0.00000 -0.00008 -0.00039 -0.00047 -0.00039 B3 1.96532 -0.00899 0.00000 0.00000 0.00000 1.96532 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003979 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-3.499916D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089974( 1) 3 3 O 1 1.328949( 2) 2 112.415( 10) 4 4 H 3 1.040000( 3) 1 114.057( 11) 2 -179.986( 18) 0 5 5 O 1 1.251031( 4) 3 126.035( 12) 4 0.014( 19) 0 6 6 C 5 3.317375( 5) 1 102.008( 13) 3 -0.026( 20) 0 7 7 H 6 1.089688( 6) 5 160.458( 14) 1 -179.828( 21) 0 8 8 O 6 1.328946( 7) 5 48.080( 15) 1 179.973( 22) 0 9 9 O 6 1.251023( 8) 5 77.985( 16) 1 0.022( 23) 0 10 10 H 8 1.023219( 9) 6 114.340( 17) 5 -0.022( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089974 3 8 0 1.228541 0.000000 -0.506747 4 1 0 1.258344 0.000230 -1.546320 5 8 0 -1.066109 0.000002 -0.654592 6 6 0 0.043536 0.001494 -3.780878 7 1 0 0.043526 0.003014 -4.870565 8 8 0 -1.185331 0.000535 -3.274933 9 8 0 1.109558 0.001012 -3.126158 10 1 0 -1.220369 -0.000094 -2.252315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089974 0.000000 3 O 1.328949 2.014654 0.000000 4 H 1.993624 2.921211 1.040000 0.000000 5 O 1.251031 2.044529 2.299408 2.489630 0.000000 6 C 3.781129 4.871046 3.481978 2.543425 3.317375 7 H 4.870761 5.960699 4.521856 3.539265 4.359556 8 O 3.482843 4.522988 3.672824 2.993268 2.623051 9 O 3.317225 4.359689 2.622113 1.586830 3.292744 10 H 2.561683 3.558116 3.007352 2.577294 1.605152 6 7 8 9 10 6 C 0.000000 7 H 1.089688 0.000000 8 O 1.328946 2.013986 0.000000 9 O 1.251023 2.044354 2.299706 0.000000 10 H 1.983422 2.907349 1.023219 2.488405 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883685 0.166608 0.000185 2 1 0 -2.970445 0.250241 0.000584 3 8 0 -1.472697 -1.097194 -0.000171 4 1 0 -0.438476 -1.206675 -0.000326 5 8 0 -1.149221 1.179347 0.000095 6 6 0 1.882707 -0.166904 0.000288 7 1 0 2.969183 -0.250505 0.001409 8 8 0 1.472543 1.097162 -0.000315 9 8 0 1.148122 -1.179546 -0.000102 10 1 0 0.455627 1.210561 -0.000565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8258906 2.3519301 1.6755183 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 234.2265639195 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.409158202 A.U. after 9 cycles Convg = 0.1870D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072132 -0.000001673 0.000003094 2 1 0.000079196 -0.000001888 0.000000210 3 8 0.000239458 0.000006369 -0.008986047 4 1 -0.000240840 -0.000006016 0.008979429 5 8 0.000006018 -0.000004154 -0.000008112 6 6 -0.000000754 0.000021942 -0.000009559 7 1 -0.000000842 -0.000019182 -0.000000594 8 8 -0.000002761 0.000004424 -0.000000384 9 8 0.000000732 0.000000286 0.000017725 10 1 -0.000008075 -0.000000109 0.000004238 ------------------------------------------------------------------- Cartesian Forces: Max 0.008986047 RMS 0.002320256 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 0.000001( 2) 2 -0.000007( 10) 4 H 3 -0.008983( 3) 1 0.000033( 11) 2 -0.000004( 18) 0 5 O 1 0.000003( 4) 3 0.000009( 12) 4 -0.000004( 19) 0 6 C 5 -0.000015( 5) 1 -0.000005( 13) 3 -0.000003( 20) 0 7 H 6 0.000001( 6) 5 -0.000002( 14) 1 -0.000013( 21) 0 8 O 6 0.000011( 7) 5 0.000017( 15) 1 0.000008( 22) 0 9 O 6 0.000010( 8) 5 -0.000035( 16) 1 -0.000001( 23) 0 10 H 8 0.000005( 9) 6 0.000015( 17) 5 0.000000( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.008982644 RMS 0.001833616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 34 on scan point 8 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 DE= -1.13D-07 DEPred=-3.50D-08 R= 3.23D+00 Trust test= 3.23D+00 RLast= 4.33D-03 DXMaxT set to 5.17D-02 ITU= 0 0 1 0 Eigenvalues --- 0.00417 0.01085 0.02431 0.02892 0.08414 Eigenvalues --- 0.09005 0.13034 0.19561 0.22025 0.24525 Eigenvalues --- 0.26250 0.27899 0.34828 0.34902 0.38352 Eigenvalues --- 0.41785 0.55895 0.57430 0.65354 0.78746 Eigenvalues --- 0.81171 0.91883 1.622131000.00000 RFO step: Lambda=-1.52728849D-08 EMin= 4.16708081D-03 Quartic linear search produced a step of -0.10344. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05975 0.00000 0.00000 0.00000 0.00000 2.05975 B2 2.51135 0.00000 -0.00001 -0.00002 -0.00003 2.51132 B4 2.36411 0.00000 0.00000 0.00000 0.00000 2.36411 B5 6.26893 -0.00001 -0.00014 -0.00025 -0.00039 6.26854 B6 2.05921 0.00000 0.00000 0.00000 0.00000 2.05922 B7 2.51134 0.00001 0.00000 0.00002 0.00001 2.51136 B8 2.36409 0.00001 0.00000 0.00001 0.00001 2.36410 B9 1.93360 0.00000 -0.00001 0.00003 0.00002 1.93363 A1 1.96201 -0.00001 0.00000 -0.00003 -0.00003 1.96198 A2 1.99067 0.00003 -0.00001 0.00010 0.00009 1.99077 A3 2.19972 0.00001 0.00001 0.00001 0.00002 2.19974 A4 1.78038 0.00000 0.00004 0.00001 0.00005 1.78043 A5 2.80051 0.00000 0.00001 0.00008 0.00008 2.80059 A6 0.83916 0.00002 0.00002 0.00008 0.00010 0.83926 A7 1.36109 -0.00003 -0.00001 -0.00010 -0.00011 1.36098 A8 1.99561 0.00002 0.00000 0.00001 0.00001 1.99562 D1 -3.14135 0.00000 0.00001 -0.00008 -0.00007 -3.14142 D2 0.00024 0.00000 0.00001 -0.00005 -0.00004 0.00020 D3 -0.00046 0.00000 0.00002 -0.00030 -0.00029 -0.00074 D4 -3.13860 -0.00001 -0.00041 0.00074 0.00033 -3.13826 D5 3.14112 0.00001 0.00007 0.00046 0.00052 3.14164 D6 0.00039 0.00000 -0.00005 0.00055 0.00050 0.00089 D7 -0.00039 0.00000 0.00005 -0.00011 -0.00006 -0.00045 B3 1.96532 -0.00898 0.00000 0.00000 0.00000 1.96532 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-6.934555D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.09 -DE/DX = 0.0 ! ! B2 1.3289 -DE/DX = 0.0 ! ! B4 1.251 -DE/DX = 0.0 ! ! B5 3.3174 -DE/DX = 0.0 ! ! B6 1.0897 -DE/DX = 0.0 ! ! B7 1.3289 -DE/DX = 0.0 ! ! B8 1.251 -DE/DX = 0.0 ! ! B9 1.0232 -DE/DX = 0.0 ! ! A1 112.4151 -DE/DX = 0.0 ! ! A2 114.0573 -DE/DX = 0.0 ! ! A3 126.0349 -DE/DX = 0.0 ! ! A4 102.0082 -DE/DX = 0.0 ! ! A5 160.4576 -DE/DX = 0.0 ! ! A6 48.0804 -DE/DX = 0.0 ! ! A7 77.9848 -DE/DX = 0.0 ! ! A8 114.3401 -DE/DX = 0.0 ! ! D1 -179.9861 -DE/DX = 0.0 ! ! D2 0.0138 -DE/DX = 0.0 ! ! D3 -0.0262 -DE/DX = 0.0 ! ! D4 -179.8283 -DE/DX = 0.0 ! ! D5 179.973 -DE/DX = 0.0 ! ! D6 0.0224 -DE/DX = 0.0 ! ! D7 -0.0225 -DE/DX = 0.0 ! ! B3 1.04 -DE/DX = -0.009 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.089974( 1) 3 3 O 1 1.328949( 2) 2 112.415( 10) 4 4 H 3 1.060000( 3) 1 114.057( 11) 2 -179.986( 18) 0 5 5 O 1 1.251031( 4) 3 126.035( 12) 4 0.014( 19) 0 6 6 C 5 3.317375( 5) 1 102.008( 13) 3 -0.026( 20) 0 7 7 H 6 1.089688( 6) 5 160.458( 14) 1 -179.828( 21) 0 8 8 O 6 1.328946( 7) 5 48.080( 15) 1 179.973( 22) 0 9 9 O 6 1.251023( 8) 5 77.985( 16) 1 0.022( 23) 0 10 10 H 8 1.023219( 9) 6 114.340( 17) 5 -0.022( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.089974 3 8 0 1.228541 0.000000 -0.506747 4 1 0 1.258917 0.000234 -1.566312 5 8 0 -1.066109 0.000002 -0.654592 6 6 0 0.043536 0.001494 -3.780878 7 1 0 0.043526 0.003014 -4.870565 8 8 0 -1.185331 0.000535 -3.274933 9 8 0 1.109558 0.001012 -3.126158 10 1 0 -1.220369 -0.000094 -2.252315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089974 0.000000 3 O 1.328949 2.014654 0.000000 4 H 2.009529 2.939511 1.060000 0.000000 5 O 1.251031 2.044529 2.299408 2.497394 0.000000 6 C 3.781129 4.871046 3.481978 2.526155 3.317375 7 H 4.870761 5.960699 4.521856 3.520693 4.359556 8 O 3.482843 4.522988 3.672824 2.982237 2.623051 9 O 3.317225 4.359689 2.622113 1.566981 3.292744 10 H 2.561683 3.558116 3.007352 2.572442 1.605152 6 7 8 9 10 6 C 0.000000 7 H 1.089688 0.000000 8 O 1.328946 2.013986 0.000000 9 O 1.251023 2.044354 2.299706 0.000000 10 H 1.983422 2.907349 1.023219 2.488405 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884153 0.166042 0.000185 2 1 0 -2.970940 0.249324 0.000584 3 8 0 -1.472756 -1.097626 -0.000171 4 1 0 -0.418610 -1.208872 -0.000329 5 8 0 -1.150016 1.179019 0.000095 6 6 0 1.882346 -0.166251 0.000288 7 1 0 2.968849 -0.249501 0.001409 8 8 0 1.471774 1.097682 -0.000314 9 8 0 1.148089 -1.179131 -0.000102 10 1 0 0.454822 1.210752 -0.000565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8255369 2.3521197 1.6755852 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 234.1794749737 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.408650312 A.U. after 11 cycles Convg = 0.5702D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001508701 -0.000001638 -0.000578216 2 1 -0.000051540 -0.000001860 0.000139808 3 8 0.000266429 0.000008104 -0.017494260 4 1 -0.001269848 -0.000007600 0.017585819 5 8 -0.000790614 -0.000004159 -0.000570968 6 6 -0.001492320 0.000021570 0.000051555 7 1 0.000187899 -0.000019332 0.000090396 8 8 0.000713120 0.000005068 -0.000546093 9 8 0.000992907 0.000000174 0.000585718 10 1 -0.000064734 -0.000000328 0.000736241 ------------------------------------------------------------------- Cartesian Forces: Max 0.017585819 RMS 0.004566303 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000140( 1) 3 O 1 -0.000963( 2) 2 0.000273( 10) 4 H 3 -0.017615( 3) 1 -0.001533( 11) 2 -0.000004( 18) 0 5 O 1 0.000205( 4) 3 -0.002008( 12) 4 -0.000003( 19) 0 6 C 5 -0.000752( 5) 1 -0.003268( 13) 3 -0.000002( 20) 0 7 H 6 -0.000090( 6) 5 0.000387( 14) 1 -0.000013( 21) 0 8 O 6 -0.000527( 7) 5 -0.000985( 15) 1 0.000008( 22) 0 9 O 6 0.001153( 8) 5 0.000049( 16) 1 -0.000001( 23) 0 10 H 8 0.000738( 9) 6 0.000076( 17) 5 0.000000( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.017614988 RMS 0.003720813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.01085 0.02431 0.02892 0.08414 Eigenvalues --- 0.09005 0.13034 0.19561 0.22025 0.24525 Eigenvalues --- 0.26250 0.27899 0.34828 0.34902 0.38352 Eigenvalues --- 0.41785 0.55895 0.57430 0.65354 0.78746 Eigenvalues --- 0.81171 0.91883 1.622131000.00000 RFO step: Lambda=-5.00526563D-05 EMin= 4.16708081D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.05975 0.00014 0.00000 0.00029 0.00029 2.06004 B2 2.51135 -0.00096 0.00000 -0.00379 -0.00379 2.50756 B4 2.36411 0.00021 0.00000 0.00268 0.00268 2.36679 B5 6.26893 -0.00075 0.00000 -0.01412 -0.01412 6.25481 B6 2.05921 -0.00009 0.00000 -0.00032 -0.00032 2.05889 B7 2.51134 -0.00053 0.00000 -0.00372 -0.00372 2.50762 B8 2.36409 0.00115 0.00000 0.00268 0.00268 2.36678 B9 1.93360 0.00074 0.00000 0.00534 0.00534 1.93895 A1 1.96201 0.00027 0.00000 0.00327 0.00327 1.96528 A2 1.99067 -0.00153 0.00000 -0.00177 -0.00177 1.98891 A3 2.19972 -0.00201 0.00000 0.00017 0.00017 2.19990 A4 1.78038 -0.00327 0.00000 -0.00572 -0.00572 1.77466 A5 2.80051 0.00039 0.00000 -0.00119 -0.00119 2.79933 A6 0.83916 -0.00099 0.00000 -0.00424 -0.00424 0.83492 A7 1.36109 0.00005 0.00000 0.00503 0.00503 1.36612 A8 1.99561 0.00008 0.00000 0.00292 0.00292 1.99853 D1 -3.14135 0.00000 0.00000 0.00005 0.00005 -3.14130 D2 0.00024 0.00000 0.00000 0.00002 0.00002 0.00026 D3 -0.00046 0.00000 0.00000 0.00012 0.00012 -0.00034 D4 -3.13860 -0.00001 0.00000 -0.00177 -0.00177 -3.14036 D5 3.14112 0.00001 0.00000 -0.00002 -0.00002 3.14110 D6 0.00039 0.00000 0.00000 -0.00034 -0.00034 0.00005 D7 -0.00039 0.00000 0.00000 0.00019 0.00019 -0.00021 B3 2.00311 -0.01761 0.00000 0.00000 0.00000 2.00311 Item Value Threshold Converged? Maximum Force 0.003268 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.014116 0.001800 NO RMS Displacement 0.003946 0.001200 NO Predicted change in Energy=-2.503569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090126( 1) 3 3 O 1 1.326941( 2) 2 112.603( 10) 4 4 H 3 1.060000( 3) 1 113.956( 11) 2 -179.983( 18) 0 5 5 O 1 1.252450( 4) 3 126.045( 12) 4 0.015( 19) 0 6 6 C 5 3.309905( 5) 1 101.680( 13) 3 -0.020( 20) 0 7 7 H 6 1.089516( 6) 5 160.390( 14) 1 -179.929( 21) 0 8 8 O 6 1.326975( 7) 5 47.837( 15) 1 179.972( 22) 0 9 9 O 6 1.252444( 8) 5 78.273( 16) 1 0.003( 23) 0 10 10 H 8 1.026046( 9) 6 114.507( 17) 5 -0.012( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090126 3 8 0 1.225024 0.000000 -0.509991 4 1 0 1.250062 0.000279 -1.569695 5 8 0 -1.069568 0.000031 -0.651656 6 6 0 0.044678 0.001216 -3.768373 7 1 0 0.045853 0.002015 -4.857889 8 8 0 -1.181371 0.000364 -3.260765 9 8 0 1.113711 0.001117 -3.115852 10 1 0 -1.217478 -0.000010 -2.235355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090126 0.000000 3 O 1.326941 2.015207 0.000000 4 H 2.006638 2.938929 1.060000 0.000000 5 O 1.252450 2.043962 2.298961 2.494690 0.000000 6 C 3.768638 4.858705 3.465584 2.507416 3.309905 7 H 4.858105 5.948192 4.504959 3.501762 4.351616 8 O 3.468174 4.508425 3.654791 2.961686 2.611504 9 O 3.308910 4.350932 2.608238 1.552158 3.292260 10 H 2.545401 3.541339 2.990434 2.555750 1.590591 6 7 8 9 10 6 C 0.000000 7 H 1.089516 0.000000 8 O 1.326975 2.014171 0.000000 9 O 1.252444 2.043284 2.299653 0.000000 10 H 1.985745 2.910961 1.026046 2.491931 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878562 0.159465 0.000130 2 1 0 -2.965777 0.239074 0.000464 3 8 0 -1.459393 -1.099531 -0.000246 4 1 0 -0.404347 -1.201891 -0.000296 5 8 0 -1.150537 1.178588 0.000153 6 6 0 1.876487 -0.160291 0.000183 7 1 0 2.963008 -0.241029 0.000649 8 8 0 1.459770 1.099554 -0.000293 9 8 0 1.147639 -1.178817 0.000092 10 1 0 0.439735 1.210449 -0.000347 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8236050 2.3719356 1.6854552 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 234.5762700069 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.408675629 A.U. after 10 cycles Convg = 0.4258D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014850 0.000002443 0.000060734 2 1 0.000062464 -0.000003449 0.000001114 3 8 0.000307851 0.000006181 -0.016214160 4 1 -0.000309266 -0.000003182 0.016228224 5 8 -0.000044646 -0.000003383 -0.000026610 6 6 -0.000078746 -0.000006459 -0.000071659 7 1 0.000013961 -0.000002896 -0.000000187 8 8 0.000029540 0.000007848 -0.000144948 9 8 0.000022328 0.000002540 0.000012721 10 1 -0.000018335 0.000000358 0.000154770 ------------------------------------------------------------------- Cartesian Forces: Max 0.016228224 RMS 0.004189327 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000001( 1) 3 O 1 -0.000007( 2) 2 0.000030( 10) 4 H 3 -0.016231( 3) 1 0.000149( 11) 2 -0.000007( 18) 0 5 O 1 0.000104( 4) 3 0.000210( 12) 4 0.000009( 19) 0 6 C 5 0.000036( 5) 1 0.000270( 13) 3 0.000014( 20) 0 7 H 6 0.000000( 6) 5 0.000029( 14) 1 -0.000002( 21) 0 8 O 6 -0.000007( 7) 5 -0.000009( 15) 1 0.000015( 22) 0 9 O 6 0.000026( 8) 5 0.000002( 16) 1 -0.000006( 23) 0 10 H 8 0.000155( 9) 6 0.000025( 17) 5 0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.016231001 RMS 0.003314262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 9 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -2.53D-05 DEPred=-2.50D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.7025D-02 5.7997D-02 Trust test= 1.01D+00 RLast= 1.93D-02 DXMaxT set to 5.80D-02 ITU= 1 0 Eigenvalues --- 0.00415 0.01084 0.02399 0.02880 0.08416 Eigenvalues --- 0.09005 0.13016 0.19521 0.22016 0.24514 Eigenvalues --- 0.26234 0.28057 0.34829 0.34903 0.38353 Eigenvalues --- 0.41739 0.55933 0.57427 0.65369 0.78750 Eigenvalues --- 0.81161 0.91895 1.624191000.00000 RFO step: Lambda=-2.20880115D-07 EMin= 4.14785509D-03 Quartic linear search produced a step of -0.01553. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06004 0.00000 0.00000 0.00001 0.00000 2.06004 B2 2.50756 -0.00001 0.00006 -0.00020 -0.00015 2.50741 B4 2.36679 0.00010 -0.00004 0.00014 0.00010 2.36688 B5 6.25481 0.00004 0.00022 -0.00090 -0.00068 6.25413 B6 2.05889 0.00000 0.00001 0.00000 0.00001 2.05890 B7 2.50762 -0.00001 0.00006 -0.00014 -0.00008 2.50754 B8 2.36678 0.00003 -0.00004 0.00014 0.00010 2.36687 B9 1.93895 0.00016 -0.00008 0.00052 0.00044 1.93938 A1 1.96528 0.00003 -0.00005 0.00016 0.00011 1.96539 A2 1.98891 0.00015 0.00003 0.00042 0.00044 1.98935 A3 2.19990 0.00021 0.00000 0.00003 0.00003 2.19992 A4 1.77466 0.00027 0.00009 0.00025 0.00034 1.77500 A5 2.79933 0.00003 0.00002 0.00024 0.00026 2.79959 A6 0.83492 -0.00001 0.00007 0.00004 0.00011 0.83502 A7 1.36612 0.00000 -0.00008 -0.00008 -0.00016 1.36596 A8 1.99853 0.00002 -0.00005 -0.00004 -0.00008 1.99844 D1 -3.14130 -0.00001 0.00000 0.00006 0.00006 -3.14125 D2 0.00026 0.00001 0.00000 0.00010 0.00010 0.00036 D3 -0.00034 0.00001 0.00000 0.00017 0.00017 -0.00018 D4 -3.14036 0.00000 0.00003 -0.00096 -0.00093 -3.14129 D5 3.14110 0.00001 0.00000 -0.00019 -0.00019 3.14091 D6 0.00005 -0.00001 0.00001 -0.00039 -0.00038 -0.00033 D7 -0.00021 0.00000 0.00000 0.00015 0.00015 -0.00005 B3 2.00311 -0.01623 0.00000 0.00000 0.00000 2.00311 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-1.166199D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0901 -DE/DX = 0.0 ! ! B2 1.3269 -DE/DX = 0.0 ! ! B4 1.2525 -DE/DX = 0.0001 ! ! B5 3.3099 -DE/DX = 0.0 ! ! B6 1.0895 -DE/DX = 0.0 ! ! B7 1.327 -DE/DX = 0.0 ! ! B8 1.2524 -DE/DX = 0.0 ! ! B9 1.026 -DE/DX = 0.0002 ! ! A1 112.6025 -DE/DX = 0.0 ! ! A2 113.956 -DE/DX = 0.0001 ! ! A3 126.0448 -DE/DX = 0.0002 ! ! A4 101.6804 -DE/DX = 0.0003 ! ! A5 160.3895 -DE/DX = 0.0 ! ! A6 47.8372 -DE/DX = 0.0 ! ! A7 78.2731 -DE/DX = 0.0 ! ! A8 114.5072 -DE/DX = 0.0 ! ! D1 -179.9835 -DE/DX = 0.0 ! ! D2 0.0148 -DE/DX = 0.0 ! ! D3 -0.0196 -DE/DX = 0.0 ! ! D4 -179.9294 -DE/DX = 0.0 ! ! D5 179.9718 -DE/DX = 0.0 ! ! D6 0.0031 -DE/DX = 0.0 ! ! D7 -0.0118 -DE/DX = 0.0 ! ! B3 1.06 -DE/DX = -0.0162 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090126( 1) 3 3 O 1 1.326941( 2) 2 112.603( 10) 4 4 H 3 1.080000( 3) 1 113.956( 11) 2 -179.983( 18) 0 5 5 O 1 1.252450( 4) 3 126.045( 12) 4 0.015( 19) 0 6 6 C 5 3.309905( 5) 1 101.680( 13) 3 -0.020( 20) 0 7 7 H 6 1.089516( 6) 5 160.390( 14) 1 -179.929( 21) 0 8 8 O 6 1.326975( 7) 5 47.837( 15) 1 179.972( 22) 0 9 9 O 6 1.252444( 8) 5 78.273( 16) 1 0.003( 23) 0 10 10 H 8 1.026046( 9) 6 114.507( 17) 5 -0.012( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090126 3 8 0 1.225024 0.000000 -0.509991 4 1 0 1.250534 0.000285 -1.589690 5 8 0 -1.069568 0.000031 -0.651656 6 6 0 0.044678 0.001216 -3.768373 7 1 0 0.045853 0.002015 -4.857889 8 8 0 -1.181371 0.000364 -3.260765 9 8 0 1.113711 0.001117 -3.115852 10 1 0 -1.217478 -0.000010 -2.235355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090126 0.000000 3 O 1.326941 2.015207 0.000000 4 H 2.022609 2.957237 1.080000 0.000000 5 O 1.252450 2.043962 2.298961 2.502555 0.000000 6 C 3.768638 4.858705 3.465584 2.490131 3.309905 7 H 4.858105 5.948192 4.504959 3.483157 4.351616 8 O 3.468174 4.508425 3.654791 2.950705 2.611504 9 O 3.308910 4.350932 2.608238 1.532284 3.292260 10 H 2.545401 3.541339 2.990434 2.551072 1.590591 6 7 8 9 10 6 C 0.000000 7 H 1.089516 0.000000 8 O 1.326975 2.014171 0.000000 9 O 1.252444 2.043284 2.299653 0.000000 10 H 1.985745 2.910961 1.026046 2.491931 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879029 0.158887 0.000130 2 1 0 -2.966270 0.238140 0.000464 3 8 0 -1.459447 -1.099971 -0.000246 4 1 0 -0.384460 -1.203908 -0.000297 5 8 0 -1.151339 1.178250 0.000153 6 6 0 1.876125 -0.159634 0.000183 7 1 0 2.962672 -0.240014 0.000649 8 8 0 1.458994 1.100074 -0.000293 9 8 0 1.147612 -1.178399 0.000093 10 1 0 0.438922 1.210633 -0.000347 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8232812 2.3721133 1.6855178 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 234.5340406591 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407926105 A.U. after 11 cycles Convg = 0.6283D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001725957 0.000002475 -0.000496019 2 1 -0.000087085 -0.000003404 0.000145850 3 8 0.000143118 0.000007815 -0.023135986 4 1 -0.001225165 -0.000004452 0.023164834 5 8 -0.000891008 -0.000003372 -0.000644358 6 6 -0.001688998 -0.000007057 -0.000010684 7 1 0.000217289 -0.000002882 0.000098856 8 8 0.000800845 0.000008436 -0.000745958 9 8 0.001082934 0.000002281 0.000660342 10 1 -0.000077886 0.000000160 0.000963123 ------------------------------------------------------------------- Cartesian Forces: Max 0.023164834 RMS 0.006012537 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000146( 1) 3 O 1 -0.001010( 2) 2 0.000358( 10) 4 H 3 -0.023187( 3) 1 -0.001383( 11) 2 -0.000006( 18) 0 5 O 1 0.000308( 4) 3 -0.002001( 12) 4 0.000009( 19) 0 6 C 5 -0.000797( 5) 1 -0.003336( 13) 3 0.000016( 20) 0 7 H 6 -0.000099( 6) 5 0.000448( 14) 1 -0.000002( 21) 0 8 O 6 -0.000585( 7) 5 -0.001111( 15) 1 0.000015( 22) 0 9 O 6 0.001268( 8) 5 0.000001( 16) 1 -0.000006( 23) 0 10 H 8 0.000965( 9) 6 0.000085( 17) 5 0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.023187310 RMS 0.004834495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 10 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00415 0.01084 0.02399 0.02880 0.08416 Eigenvalues --- 0.09005 0.13016 0.19521 0.22016 0.24514 Eigenvalues --- 0.26234 0.28057 0.34829 0.34903 0.38353 Eigenvalues --- 0.41739 0.55933 0.57427 0.65369 0.78750 Eigenvalues --- 0.81161 0.91895 1.624191000.00000 RFO step: Lambda=-5.70103544D-05 EMin= 4.14785509D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06004 0.00015 0.00000 0.00030 0.00030 2.06034 B2 2.50756 -0.00101 0.00000 -0.00434 -0.00434 2.50322 B4 2.36679 0.00031 0.00000 0.00305 0.00305 2.36984 B5 6.25481 -0.00080 0.00000 -0.01558 -0.01558 6.23923 B6 2.05889 -0.00010 0.00000 -0.00035 -0.00035 2.05854 B7 2.50762 -0.00058 0.00000 -0.00415 -0.00415 2.50347 B8 2.36678 0.00127 0.00000 0.00305 0.00305 2.36983 B9 1.93895 0.00097 0.00000 0.00654 0.00654 1.94548 A1 1.96528 0.00036 0.00000 0.00380 0.00380 1.96908 A2 1.98891 -0.00138 0.00000 -0.00054 -0.00054 1.98836 A3 2.19990 -0.00200 0.00000 0.00019 0.00019 2.20009 A4 1.77466 -0.00334 0.00000 -0.00598 -0.00598 1.76868 A5 2.79933 0.00045 0.00000 -0.00097 -0.00097 2.79835 A6 0.83492 -0.00111 0.00000 -0.00458 -0.00458 0.83033 A7 1.36612 0.00000 0.00000 0.00528 0.00528 1.37140 A8 1.99853 0.00009 0.00000 0.00304 0.00304 2.00157 D1 -3.14130 -0.00001 0.00000 0.00020 0.00020 -3.14110 D2 0.00026 0.00001 0.00000 0.00021 0.00021 0.00047 D3 -0.00034 0.00002 0.00000 -0.00005 -0.00005 -0.00039 D4 -3.14036 0.00000 0.00000 0.00035 0.00035 -3.14001 D5 3.14110 0.00001 0.00000 -0.00046 -0.00046 3.14064 D6 0.00005 -0.00001 0.00000 -0.00015 -0.00015 -0.00009 D7 -0.00021 0.00000 0.00000 -0.00005 -0.00005 -0.00026 B3 2.04090 -0.02319 0.00000 0.00000 0.00000 2.04090 Item Value Threshold Converged? Maximum Force 0.003336 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.015580 0.001800 NO RMS Displacement 0.004332 0.001200 NO Predicted change in Energy=-2.851802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090282( 1) 3 3 O 1 1.324645( 2) 2 112.820( 10) 4 4 H 3 1.080000( 3) 1 113.925( 11) 2 -179.972( 18) 0 5 5 O 1 1.254066( 4) 3 126.056( 12) 4 0.027( 19) 0 6 6 C 5 3.301661( 5) 1 101.338( 13) 3 -0.022( 20) 0 7 7 H 6 1.089330( 6) 5 160.334( 14) 1 -179.909( 21) 0 8 8 O 6 1.324781( 7) 5 47.575( 15) 1 179.946( 22) 0 9 9 O 6 1.254058( 8) 5 78.575( 16) 1 -0.005( 23) 0 10 10 H 8 1.029505( 9) 6 114.681( 17) 5 -0.015( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090282 3 8 0 1.220962 0.000000 -0.513748 4 1 0 1.241786 0.000486 -1.593547 5 8 0 -1.073541 0.000020 -0.648221 6 6 0 0.044113 0.001338 -3.754957 7 1 0 0.046395 0.002303 -4.844284 8 8 0 -1.178589 -0.000009 -3.245015 9 8 0 1.116666 0.001433 -3.105117 10 1 0 -1.215275 -0.000327 -2.216164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090282 0.000000 3 O 1.324645 2.015852 0.000000 4 H 2.020254 2.957190 1.080000 0.000000 5 O 1.254066 2.043253 2.298440 2.500877 0.000000 6 C 3.755216 4.845440 3.448248 2.471056 3.301661 7 H 4.844507 5.934749 4.486999 3.463562 4.342950 8 O 3.452419 4.492647 3.635611 2.930113 2.598918 9 O 3.299802 4.341465 2.593468 1.516740 3.291405 10 H 2.527504 3.522709 2.972115 2.534720 1.574336 6 7 8 9 10 6 C 0.000000 7 H 1.089330 0.000000 8 O 1.324781 2.014511 0.000000 9 O 1.254058 2.042102 2.299515 0.000000 10 H 1.988454 2.915277 1.029505 2.495634 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872937 0.151871 0.000158 2 1 0 -2.960581 0.227675 0.000512 3 8 0 -1.445323 -1.101856 -0.000421 4 1 0 -0.369585 -1.197706 -0.000292 5 8 0 -1.151644 1.177745 0.000330 6 6 0 1.869866 -0.153209 0.000262 7 1 0 2.956399 -0.231224 0.000873 8 8 0 1.446169 1.101990 -0.000506 9 8 0 1.147027 -1.177984 0.000206 10 1 0 0.422358 1.210121 -0.000479 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8216964 2.3936300 1.6962185 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 234.9642470332 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407955197 A.U. after 10 cycles Convg = 0.5894D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047163 0.000000415 0.000094694 2 1 0.000058891 -0.000004506 -0.000000116 3 8 0.000343055 0.000019419 -0.021561301 4 1 -0.000334405 -0.000016221 0.021596643 5 8 -0.000082761 -0.000004356 -0.000043010 6 6 -0.000123472 -0.000016947 -0.000105418 7 1 0.000015062 -0.000002694 0.000001288 8 8 0.000059083 0.000016136 -0.000271633 9 8 0.000049222 0.000009494 -0.000003373 10 1 -0.000031837 -0.000000741 0.000292226 ------------------------------------------------------------------- Cartesian Forces: Max 0.021596643 RMS 0.005573005 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000000( 1) 3 O 1 -0.000006( 2) 2 0.000059( 10) 4 H 3 -0.021599( 3) 1 0.000168( 11) 2 -0.000009( 18) 0 5 O 1 0.000165( 4) 3 0.000316( 12) 4 -0.000003( 19) 0 6 C 5 0.000071( 5) 1 0.000440( 13) 3 0.000003( 20) 0 7 H 6 -0.000001( 6) 5 0.000031( 14) 1 -0.000002( 21) 0 8 O 6 -0.000017( 7) 5 -0.000032( 15) 1 0.000029( 22) 0 9 O 6 0.000040( 8) 5 0.000067( 16) 1 -0.000022( 23) 0 10 H 8 0.000293( 9) 6 0.000042( 17) 5 -0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.021599081 RMS 0.004411043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 10 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -2.91D-05 DEPred=-2.85D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 2.12D-02 DXNew= 9.7539D-02 6.3661D-02 Trust test= 1.02D+00 RLast= 2.12D-02 DXMaxT set to 6.37D-02 ITU= 1 0 Eigenvalues --- 0.00414 0.01083 0.02362 0.02873 0.08356 Eigenvalues --- 0.09004 0.12979 0.19444 0.22013 0.24506 Eigenvalues --- 0.26175 0.28148 0.34830 0.34904 0.38363 Eigenvalues --- 0.41657 0.55981 0.57422 0.65382 0.78755 Eigenvalues --- 0.81147 0.91903 1.627051000.00000 RFO step: Lambda=-5.49939910D-07 EMin= 4.14380423D-03 Quartic linear search produced a step of -0.00505. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06034 0.00000 0.00000 0.00000 0.00000 2.06033 B2 2.50322 -0.00001 0.00002 -0.00022 -0.00020 2.50301 B4 2.36984 0.00017 -0.00002 0.00019 0.00018 2.37002 B5 6.23923 0.00007 0.00008 -0.00089 -0.00081 6.23843 B6 2.05854 0.00000 0.00000 0.00001 0.00001 2.05855 B7 2.50347 -0.00002 0.00002 -0.00020 -0.00018 2.50329 B8 2.36983 0.00004 -0.00002 0.00019 0.00018 2.37000 B9 1.94548 0.00029 -0.00003 0.00086 0.00083 1.94631 A1 1.96908 0.00006 -0.00002 0.00026 0.00024 1.96932 A2 1.98836 0.00017 0.00000 0.00055 0.00056 1.98892 A3 2.20009 0.00032 0.00000 0.00001 0.00001 2.20010 A4 1.76868 0.00044 0.00003 0.00042 0.00045 1.76913 A5 2.79835 0.00003 0.00000 0.00018 0.00019 2.79854 A6 0.83033 -0.00003 0.00002 -0.00007 -0.00005 0.83028 A7 1.37140 0.00007 -0.00003 0.00004 0.00001 1.37141 A8 2.00157 0.00004 -0.00002 0.00000 -0.00002 2.00155 D1 -3.14110 -0.00001 0.00000 -0.00002 -0.00002 -3.14112 D2 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00046 D3 -0.00039 0.00000 0.00000 0.00019 0.00019 -0.00020 D4 -3.14001 0.00000 0.00000 -0.00136 -0.00136 -3.14138 D5 3.14064 0.00003 0.00000 -0.00020 -0.00019 3.14045 D6 -0.00009 -0.00002 0.00000 -0.00058 -0.00058 -0.00067 D7 -0.00026 0.00000 0.00000 0.00021 0.00021 -0.00006 B3 2.04090 -0.02160 0.00000 0.00000 0.00000 2.04090 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.001364 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-2.762002D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0903 -DE/DX = 0.0 ! ! B2 1.3246 -DE/DX = 0.0 ! ! B4 1.2541 -DE/DX = 0.0002 ! ! B5 3.3017 -DE/DX = 0.0001 ! ! B6 1.0893 -DE/DX = 0.0 ! ! B7 1.3248 -DE/DX = 0.0 ! ! B8 1.2541 -DE/DX = 0.0 ! ! B9 1.0295 -DE/DX = 0.0003 ! ! A1 112.82 -DE/DX = 0.0001 ! ! A2 113.9249 -DE/DX = 0.0002 ! ! A3 126.0557 -DE/DX = 0.0003 ! ! A4 101.3379 -DE/DX = 0.0004 ! ! A5 160.3337 -DE/DX = 0.0 ! ! A6 47.5746 -DE/DX = 0.0 ! ! A7 78.5754 -DE/DX = 0.0001 ! ! A8 114.6813 -DE/DX = 0.0 ! ! D1 -179.9718 -DE/DX = 0.0 ! ! D2 0.0271 -DE/DX = 0.0 ! ! D3 -0.0225 -DE/DX = 0.0 ! ! D4 -179.9095 -DE/DX = 0.0 ! ! D5 179.9456 -DE/DX = 0.0 ! ! D6 -0.0054 -DE/DX = 0.0 ! ! D7 -0.015 -DE/DX = 0.0 ! ! B3 1.08 -DE/DX = -0.0216 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090282( 1) 3 3 O 1 1.324645( 2) 2 112.820( 10) 4 4 H 3 1.100000( 3) 1 113.925( 11) 2 -179.972( 18) 0 5 5 O 1 1.254066( 4) 3 126.056( 12) 4 0.027( 19) 0 6 6 C 5 3.301661( 5) 1 101.338( 13) 3 -0.022( 20) 0 7 7 H 6 1.089330( 6) 5 160.334( 14) 1 -179.909( 21) 0 8 8 O 6 1.324781( 7) 5 47.575( 15) 1 179.946( 22) 0 9 9 O 6 1.254058( 8) 5 78.575( 16) 1 -0.005( 23) 0 10 10 H 8 1.029505( 9) 6 114.681( 17) 5 -0.015( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090282 3 8 0 1.220962 0.000000 -0.513748 4 1 0 1.242172 0.000495 -1.613543 5 8 0 -1.073541 0.000020 -0.648221 6 6 0 0.044113 0.001338 -3.754957 7 1 0 0.046395 0.002303 -4.844284 8 8 0 -1.178589 -0.000009 -3.245015 9 8 0 1.116666 0.001433 -3.105117 10 1 0 -1.215275 -0.000327 -2.216164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090282 0.000000 3 O 1.324645 2.015852 0.000000 4 H 2.036299 2.975510 1.100000 0.000000 5 O 1.254066 2.043253 2.298440 2.508859 0.000000 6 C 3.755216 4.845440 3.448248 2.453773 3.301661 7 H 4.844507 5.934749 4.486999 3.444935 4.342950 8 O 3.452419 4.492647 3.635611 2.919210 2.598918 9 O 3.299802 4.341465 2.593468 1.496845 3.291405 10 H 2.527504 3.522709 2.972115 2.530257 1.574336 6 7 8 9 10 6 C 0.000000 7 H 1.089330 0.000000 8 O 1.324781 2.014511 0.000000 9 O 1.254058 2.042102 2.299515 0.000000 10 H 1.988454 2.915277 1.029505 2.495634 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873403 0.151281 0.000158 2 1 0 -2.961072 0.226722 0.000511 3 8 0 -1.445370 -1.102302 -0.000421 4 1 0 -0.349678 -1.199561 -0.000290 5 8 0 -1.152453 1.177397 0.000330 6 6 0 1.869502 -0.152547 0.000262 7 1 0 2.956061 -0.230199 0.000873 8 8 0 1.445386 1.102510 -0.000506 9 8 0 1.147006 -1.177564 0.000206 10 1 0 0.421539 1.210299 -0.000479 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8213991 2.3937952 1.6962762 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 234.9268445018 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407031520 A.U. after 11 cycles Convg = 0.8701D-08 -V/T = 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001890563 0.000000485 -0.000433918 2 1 -0.000110373 -0.000004434 0.000149826 3 8 0.000007582 0.000021666 -0.027074915 4 1 -0.001156882 -0.000018208 0.027046722 5 8 -0.000981603 -0.000004416 -0.000719228 6 6 -0.001856004 -0.000018120 -0.000045743 7 1 0.000233226 -0.000002654 0.000108565 8 8 0.000887727 0.000017093 -0.000933588 9 8 0.001178525 0.000009507 0.000716968 10 1 -0.000092759 -0.000000919 0.001185312 ------------------------------------------------------------------- Cartesian Forces: Max 0.027074915 RMS 0.007023018 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000150( 1) 3 O 1 -0.001048( 2) 2 0.000433( 10) 4 H 3 -0.027064( 3) 1 -0.001320( 11) 2 -0.000008( 18) 0 5 O 1 0.000379( 4) 3 -0.002068( 12) 4 -0.000003( 19) 0 6 C 5 -0.000852( 5) 1 -0.003475( 13) 3 0.000004( 20) 0 7 H 6 -0.000108( 6) 5 0.000481( 14) 1 -0.000002( 21) 0 8 O 6 -0.000637( 7) 5 -0.001250( 15) 1 0.000029( 22) 0 9 O 6 0.001379( 8) 5 -0.000006( 16) 1 -0.000022( 23) 0 10 H 8 0.001188( 9) 6 0.000098( 17) 5 -0.000001( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.027064006 RMS 0.005620893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00414 0.01083 0.02362 0.02873 0.08356 Eigenvalues --- 0.09004 0.12979 0.19444 0.22013 0.24506 Eigenvalues --- 0.26175 0.28148 0.34830 0.34904 0.38363 Eigenvalues --- 0.41657 0.55981 0.57422 0.65382 0.78755 Eigenvalues --- 0.81147 0.91903 1.627051000.00000 RFO step: Lambda=-6.75334933D-05 EMin= 4.14380423D-03 Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06034 0.00015 0.00000 0.00029 0.00029 2.06063 B2 2.50322 -0.00105 0.00000 -0.00489 -0.00489 2.49832 B4 2.36984 0.00038 0.00000 0.00347 0.00347 2.37331 B5 6.23923 -0.00085 0.00000 -0.01758 -0.01758 6.22165 B6 2.05854 -0.00011 0.00000 -0.00038 -0.00038 2.05816 B7 2.50347 -0.00064 0.00000 -0.00468 -0.00468 2.49879 B8 2.36983 0.00138 0.00000 0.00347 0.00347 2.37329 B9 1.94548 0.00119 0.00000 0.00798 0.00798 1.95346 A1 1.96908 0.00043 0.00000 0.00443 0.00443 1.97351 A2 1.98836 -0.00132 0.00000 0.00049 0.00049 1.98885 A3 2.20009 -0.00207 0.00000 0.00017 0.00017 2.20026 A4 1.76868 -0.00347 0.00000 -0.00622 -0.00622 1.76246 A5 2.79835 0.00048 0.00000 -0.00107 -0.00107 2.79728 A6 0.83033 -0.00125 0.00000 -0.00519 -0.00519 0.82515 A7 1.37140 -0.00001 0.00000 0.00589 0.00589 1.37729 A8 2.00157 0.00010 0.00000 0.00333 0.00333 2.00490 D1 -3.14110 -0.00001 0.00000 0.00010 0.00010 -3.14100 D2 0.00047 0.00000 0.00000 0.00007 0.00007 0.00054 D3 -0.00039 0.00000 0.00000 -0.00002 -0.00002 -0.00041 D4 -3.14001 0.00000 0.00000 -0.00016 -0.00016 -3.14017 D5 3.14064 0.00003 0.00000 -0.00052 -0.00052 3.14013 D6 -0.00009 -0.00002 0.00000 -0.00040 -0.00040 -0.00049 D7 -0.00026 0.00000 0.00000 -0.00001 -0.00001 -0.00027 B3 2.07870 -0.02706 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.003475 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.017581 0.001800 NO RMS Displacement 0.004898 0.001200 NO Predicted change in Energy=-3.378620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090436( 1) 3 3 O 1 1.322055( 2) 2 113.074( 10) 4 4 H 3 1.100000( 3) 1 113.953( 11) 2 -179.966( 18) 0 5 5 O 1 1.255904( 4) 3 126.065( 12) 4 0.031( 19) 0 6 6 C 5 3.292357( 5) 1 100.982( 13) 3 -0.024( 20) 0 7 7 H 6 1.089132( 6) 5 160.272( 14) 1 -179.919( 21) 0 8 8 O 6 1.322303( 7) 5 47.277( 15) 1 179.916( 22) 0 9 9 O 6 1.255893( 8) 5 78.913( 16) 1 -0.028( 23) 0 10 10 H 8 1.033728( 9) 6 114.872( 17) 5 -0.015( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090436 3 8 0 1.216293 0.000000 -0.518130 4 1 0 1.233173 0.000595 -1.618001 5 8 0 -1.078087 0.000050 -0.644223 6 6 0 0.041447 0.001498 -3.740392 7 1 0 0.044332 0.002454 -4.829519 8 8 0 -1.177147 -0.000362 -3.227059 9 8 0 1.118335 0.002053 -3.094187 10 1 0 -1.213744 -0.000568 -2.193979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090436 0.000000 3 O 1.322055 2.016645 0.000000 4 H 2.034365 2.975961 1.100000 0.000000 5 O 1.255904 2.042380 2.297842 2.508020 0.000000 6 C 3.740621 4.831006 3.429757 2.434082 3.292357 7 H 4.829723 5.920122 4.467837 3.424499 4.333189 8 O 3.435052 4.475091 3.614810 2.898053 2.584735 9 O 3.290087 4.331484 2.577919 1.480647 3.290379 10 H 2.507333 3.501508 2.951873 2.513793 1.555682 6 7 8 9 10 6 C 0.000000 7 H 1.089132 0.000000 8 O 1.322303 2.014918 0.000000 9 O 1.255893 2.040799 2.299325 0.000000 10 H 1.991708 2.920417 1.033728 2.499795 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866716 0.143636 0.000174 2 1 0 -2.954760 0.215824 0.000577 3 8 0 -1.430242 -1.104290 -0.000674 4 1 0 -0.333902 -1.193946 -0.000495 5 8 0 -1.152535 1.176709 0.000568 6 6 0 1.862727 -0.145339 0.000266 7 1 0 2.949275 -0.220320 0.000818 8 8 0 1.431192 1.104565 -0.000746 9 8 0 1.146649 -1.177085 0.000478 10 1 0 0.402802 1.209474 -0.000550 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8199774 2.4174640 1.7080047 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3986291255 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407066235 A.U. after 10 cycles Convg = 0.7068D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035829 0.000004717 0.000131306 2 1 0.000070635 -0.000005116 -0.000002960 3 8 0.000328149 0.000016617 -0.025171067 4 1 -0.000293623 -0.000007560 0.025211788 5 8 -0.000110296 -0.000008751 -0.000031934 6 6 -0.000139723 -0.000017665 -0.000166909 7 1 0.000014474 -0.000001256 0.000001036 8 8 0.000073851 0.000017818 -0.000418079 9 8 0.000070403 0.000001164 -0.000003666 10 1 -0.000049699 0.000000034 0.000450485 ------------------------------------------------------------------- Cartesian Forces: Max 0.025211788 RMS 0.006506117 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000003( 1) 3 O 1 0.000016( 2) 2 0.000071( 10) 4 H 3 -0.025213( 3) 1 0.000194( 11) 2 -0.000010( 18) 0 5 O 1 0.000208( 4) 3 0.000393( 12) 4 0.000021( 19) 0 6 C 5 0.000119( 5) 1 0.000566( 13) 3 0.000038( 20) 0 7 H 6 -0.000001( 6) 5 0.000030( 14) 1 -0.000001( 21) 0 8 O 6 -0.000010( 7) 5 -0.000032( 15) 1 0.000033( 22) 0 9 O 6 0.000058( 8) 5 0.000093( 16) 1 -0.000003( 23) 0 10 H 8 0.000452( 9) 6 0.000066( 17) 5 0.000000( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025213325 RMS 0.005149886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -3.47D-05 DEPred=-3.38D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.0706D-01 7.1986D-02 Trust test= 1.03D+00 RLast= 2.40D-02 DXMaxT set to 7.20D-02 ITU= 1 0 Eigenvalues --- 0.00413 0.01083 0.02344 0.02862 0.08239 Eigenvalues --- 0.09001 0.12944 0.19342 0.22012 0.24486 Eigenvalues --- 0.26127 0.28198 0.34831 0.34905 0.38369 Eigenvalues --- 0.41549 0.56045 0.57415 0.65397 0.78760 Eigenvalues --- 0.81131 0.91909 1.630041000.00000 RFO step: Lambda=-1.02769807D-06 EMin= 4.13497420D-03 Quartic linear search produced a step of 0.00365. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06063 0.00000 0.00000 -0.00001 -0.00001 2.06061 B2 2.49832 0.00002 -0.00002 -0.00020 -0.00022 2.49810 B4 2.37331 0.00021 0.00001 0.00023 0.00024 2.37356 B5 6.22165 0.00012 -0.00006 -0.00060 -0.00067 6.22099 B6 2.05816 0.00000 0.00000 0.00001 0.00001 2.05817 B7 2.49879 -0.00001 -0.00002 -0.00023 -0.00025 2.49854 B8 2.37329 0.00006 0.00001 0.00024 0.00025 2.37355 B9 1.95346 0.00045 0.00003 0.00126 0.00129 1.95475 A1 1.97351 0.00007 0.00002 0.00029 0.00031 1.97382 A2 1.98885 0.00019 0.00000 0.00073 0.00073 1.98958 A3 2.20026 0.00039 0.00000 0.00002 0.00002 2.20028 A4 1.76246 0.00057 -0.00002 0.00048 0.00045 1.76292 A5 2.79728 0.00003 0.00000 0.00012 0.00011 2.79740 A6 0.82515 -0.00003 -0.00002 -0.00016 -0.00018 0.82497 A7 1.37729 0.00009 0.00002 0.00011 0.00013 1.37742 A8 2.00490 0.00007 0.00001 0.00011 0.00012 2.00502 D1 -3.14100 -0.00001 0.00000 0.00022 0.00022 -3.14078 D2 0.00054 0.00002 0.00000 0.00024 0.00024 0.00078 D3 -0.00041 0.00004 0.00000 0.00026 0.00026 -0.00015 D4 -3.14017 0.00000 0.00000 -0.00114 -0.00114 -3.14131 D5 3.14013 0.00003 0.00000 -0.00033 -0.00033 3.13980 D6 -0.00049 0.00000 0.00000 -0.00058 -0.00058 -0.00107 D7 -0.00027 0.00000 0.00000 0.00022 0.00022 -0.00005 B3 2.07870 -0.02521 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-5.133079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090429( 1) 3 3 O 1 1.321937( 2) 2 113.091( 10) 4 4 H 3 1.100000( 3) 1 113.995( 11) 2 -179.954( 18) 0 5 5 O 1 1.256032( 4) 3 126.067( 12) 4 0.045( 19) 0 6 6 C 5 3.292005( 5) 1 101.008( 13) 3 -0.009( 20) 0 7 7 H 6 1.089138( 6) 5 160.279( 14) 1 -179.984( 21) 0 8 8 O 6 1.322173( 7) 5 47.267( 15) 1 179.897( 22) 0 9 9 O 6 1.256027( 8) 5 78.920( 16) 1 -0.061( 23) 0 10 10 H 8 1.034408( 9) 6 114.879( 17) 5 -0.003( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090429 3 8 0 1.216025 0.000000 -0.518461 4 1 0 1.233365 0.000813 -1.618324 5 8 0 -1.078408 0.000031 -0.643934 6 6 0 0.038581 0.000590 -3.740647 7 1 0 0.040737 0.000864 -4.829783 8 8 0 -1.179399 -0.001312 -3.226195 9 8 0 1.116172 0.001880 -3.095357 10 1 0 -1.215151 -0.000951 -2.192404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090429 0.000000 3 O 1.321937 2.016741 0.000000 4 H 2.034739 2.976328 1.100000 0.000000 5 O 1.256032 2.042298 2.297862 2.508731 0.000000 6 C 3.740846 4.831230 3.430577 2.435521 3.292005 7 H 4.829955 5.920352 4.468646 3.425760 4.332876 8 O 3.435013 4.474844 3.615229 2.899428 2.584235 9 O 3.290453 4.332049 2.578831 1.481675 3.290237 10 H 2.506637 3.500513 2.951729 2.514916 1.554497 6 7 8 9 10 6 C 0.000000 7 H 1.089138 0.000000 8 O 1.322173 2.015002 0.000000 9 O 1.256027 2.040783 2.299299 0.000000 10 H 1.992210 2.921134 1.034408 2.500080 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866754 0.143868 0.000085 2 1 0 -2.954732 0.216940 0.000237 3 8 0 -1.430947 -1.104167 -0.000840 4 1 0 -0.334718 -1.195172 -0.000192 5 8 0 -1.152001 1.176700 0.000782 6 6 0 1.862899 -0.145296 0.000127 7 1 0 2.949443 -0.220433 0.000247 8 8 0 1.431223 1.104422 -0.000850 9 8 0 1.146848 -1.177223 0.000751 10 1 0 0.402152 1.209370 -0.000320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8200213 2.4170991 1.7078265 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3877654087 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407066567 A.U. after 8 cycles Convg = 0.7884D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160786 0.000002638 0.000005475 2 1 0.000106985 -0.000006617 -0.000007346 3 8 0.000477685 0.000036074 -0.025219263 4 1 -0.000448830 -0.000028552 0.025205344 5 8 -0.000016629 -0.000005038 0.000052639 6 6 0.000045789 -0.000015426 -0.000060011 7 1 -0.000006358 -0.000000202 -0.000001025 8 8 -0.000020971 0.000021006 -0.000123237 9 8 0.000018868 0.000002707 0.000009245 10 1 0.000004247 -0.000006591 0.000138178 ------------------------------------------------------------------- Cartesian Forces: Max 0.025219263 RMS 0.006511105 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000007( 1) 3 O 1 0.000032( 2) 2 0.000000( 10) 4 H 3 -0.025209( 3) 1 -0.000107( 11) 2 -0.000013( 18) 0 5 O 1 -0.000030( 4) 3 -0.000111( 12) 4 -0.000006( 19) 0 6 C 5 0.000049( 5) 1 -0.000112( 13) 3 0.000009( 20) 0 7 H 6 0.000001( 6) 5 -0.000013( 14) 1 0.000000( 21) 0 8 O 6 0.000021( 7) 5 -0.000036( 15) 1 0.000030( 22) 0 9 O 6 0.000021( 8) 5 0.000004( 16) 1 -0.000006( 23) 0 10 H 8 0.000138( 9) 6 -0.000018( 17) 5 -0.000012( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025209302 RMS 0.005146085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 DE= -3.32D-07 DEPred=-5.13D-07 R= 6.47D-01 Trust test= 6.47D-01 RLast= 2.28D-03 DXMaxT set to 7.20D-02 ITU= 0 1 0 Eigenvalues --- 0.00214 0.01074 0.02644 0.03727 0.08154 Eigenvalues --- 0.09017 0.12904 0.19076 0.22030 0.24502 Eigenvalues --- 0.25874 0.28652 0.34832 0.34904 0.38374 Eigenvalues --- 0.39886 0.55693 0.57391 0.65450 0.78776 Eigenvalues --- 0.81159 0.91997 1.644661000.00000 RFO step: Lambda=-2.64599802D-07 EMin= 2.13968401D-03 Quartic linear search produced a step of -0.04013. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06061 -0.00001 0.00000 -0.00003 -0.00003 2.06058 B2 2.49810 0.00003 0.00001 0.00013 0.00014 2.49824 B4 2.37356 -0.00003 -0.00001 0.00006 0.00005 2.37360 B5 6.22099 0.00005 0.00003 0.00220 0.00223 6.22322 B6 2.05817 0.00000 0.00000 0.00000 -0.00001 2.05817 B7 2.49854 0.00002 0.00001 0.00000 0.00001 2.49855 B8 2.37355 0.00002 -0.00001 0.00002 0.00001 2.37355 B9 1.95475 0.00014 -0.00005 0.00044 0.00039 1.95514 A1 1.97382 0.00000 -0.00001 0.00014 0.00013 1.97395 A2 1.98958 -0.00011 -0.00003 -0.00036 -0.00039 1.98919 A3 2.20028 -0.00011 0.00000 -0.00001 -0.00001 2.20027 A4 1.76292 -0.00011 -0.00002 -0.00064 -0.00066 1.76225 A5 2.79740 -0.00001 0.00000 -0.00060 -0.00060 2.79679 A6 0.82497 -0.00004 0.00001 -0.00060 -0.00059 0.82438 A7 1.37742 0.00000 -0.00001 0.00055 0.00054 1.37796 A8 2.00502 -0.00002 0.00000 0.00018 0.00018 2.00519 D1 -3.14078 -0.00001 -0.00001 -0.00015 -0.00016 -3.14094 D2 0.00078 -0.00001 -0.00001 -0.00025 -0.00026 0.00052 D3 -0.00015 0.00001 -0.00001 0.00098 0.00097 0.00082 D4 -3.14131 0.00000 0.00005 -0.00511 -0.00507 -3.14638 D5 3.13980 0.00003 0.00001 -0.00062 -0.00061 3.13919 D6 -0.00107 -0.00001 0.00002 -0.00183 -0.00181 -0.00288 D7 -0.00005 -0.00001 -0.00001 0.00052 0.00051 0.00046 B3 2.07870 -0.02521 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005067 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-1.785016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090411( 1) 3 3 O 1 1.322013( 2) 2 113.099( 10) 4 4 H 3 1.100000( 3) 1 113.972( 11) 2 -179.963( 18) 0 5 5 O 1 1.256057( 4) 3 126.066( 12) 4 0.030( 19) 0 6 6 C 5 3.293184( 5) 1 100.970( 13) 3 0.047( 20) 0 7 7 H 6 1.089136( 6) 5 160.245( 14) 1 -180.274( 21) 0 8 8 O 6 1.322178( 7) 5 47.233( 15) 1 179.862( 22) 0 9 9 O 6 1.256030( 8) 5 78.951( 16) 1 -0.165( 23) 0 10 10 H 8 1.034617( 9) 6 114.889( 17) 5 0.026( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090411 3 8 0 1.216026 0.000000 -0.518651 4 1 0 1.232797 0.000652 -1.618523 5 8 0 -1.078508 0.000131 -0.643816 6 6 0 0.040556 -0.002214 -3.741033 7 1 0 0.042650 -0.004616 -4.830164 8 8 0 -1.177402 -0.003671 -3.226514 9 8 0 1.118150 0.001208 -3.095750 10 1 0 -1.213292 -0.001850 -2.192522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090411 0.000000 3 O 1.322013 2.016879 0.000000 4 H 2.034552 2.976258 1.100000 0.000000 5 O 1.256057 2.042235 2.297945 2.508422 0.000000 6 C 3.741254 4.831615 3.430085 2.434439 3.293184 7 H 4.830355 5.920731 4.468330 3.425072 4.333881 8 O 3.434629 4.474609 3.614005 2.897362 2.584593 9 O 3.291493 4.332921 2.578957 1.481669 3.292004 10 H 2.505840 3.499961 2.950158 2.512535 1.554561 6 7 8 9 10 6 C 0.000000 7 H 1.089136 0.000000 8 O 1.322178 2.014999 0.000000 9 O 1.256030 2.040816 2.299279 0.000000 10 H 1.992492 2.921396 1.034617 2.500291 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867041 0.142785 -0.000254 2 1 0 -2.955081 0.214660 -0.000872 3 8 0 -1.429673 -1.104782 -0.001164 4 1 0 -0.333299 -1.194016 0.000094 5 8 0 -1.153536 1.176510 0.001309 6 6 0 1.863183 -0.144273 -0.000390 7 1 0 2.949809 -0.218150 -0.002178 8 8 0 1.430066 1.104952 -0.000933 9 8 0 1.148272 -1.176992 0.001600 10 1 0 0.400687 1.208919 0.000338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8192460 2.4168067 1.7076145 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3786721909 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407066752 A.U. after 9 cycles Convg = 0.3655D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121393 0.000021031 0.000029976 2 1 0.000121946 -0.000006054 -0.000001554 3 8 0.000316850 0.000017519 -0.025186220 4 1 -0.000287736 -0.000003574 0.025159471 5 8 0.000025448 -0.000013866 -0.000009630 6 6 0.000001616 -0.000028177 -0.000089306 7 1 -0.000000022 0.000026794 0.000000886 8 8 -0.000005624 0.000007148 -0.000027068 9 8 -0.000013776 -0.000021002 0.000069612 10 1 -0.000037307 0.000000183 0.000053834 ------------------------------------------------------------------- Cartesian Forces: Max 0.025186220 RMS 0.006500205 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000002( 1) 3 O 1 0.000037( 2) 2 -0.000036( 10) 4 H 3 -0.025161( 3) 1 0.000199( 11) 2 -0.000011( 18) 0 5 O 1 0.000026( 4) 3 0.000131( 12) 4 0.000033( 19) 0 6 C 5 -0.000026( 5) 1 0.000098( 13) 3 0.000059( 20) 0 7 H 6 -0.000001( 6) 5 0.000000( 14) 1 0.000019( 21) 0 8 O 6 0.000050( 7) 5 0.000049( 15) 1 0.000013( 22) 0 9 O 6 0.000024( 8) 5 -0.000159( 16) 1 0.000049( 23) 0 10 H 8 0.000055( 9) 6 0.000069( 17) 5 0.000000( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025160931 RMS 0.005136426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 4 DE= -1.85D-07 DEPred=-1.79D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.12D-03 DXMaxT set to 7.20D-02 ITU= 0 0 1 0 Eigenvalues --- 0.00693 0.01093 0.02658 0.03673 0.08193 Eigenvalues --- 0.09015 0.12954 0.19096 0.22037 0.24467 Eigenvalues --- 0.26066 0.29385 0.34832 0.34904 0.38374 Eigenvalues --- 0.39707 0.55613 0.57397 0.65515 0.78780 Eigenvalues --- 0.81136 0.92010 1.647061000.00000 RFO step: Lambda=-2.72131878D-07 EMin= 6.92722846D-03 Quartic linear search produced a step of -0.22829. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06058 0.00000 0.00001 -0.00002 -0.00001 2.06057 B2 2.49824 0.00004 -0.00003 0.00005 0.00002 2.49826 B4 2.37360 0.00003 -0.00001 0.00000 -0.00001 2.37360 B5 6.22322 -0.00003 -0.00051 -0.00005 -0.00056 6.22265 B6 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 B7 2.49855 0.00005 0.00000 0.00009 0.00008 2.49864 B8 2.37355 0.00002 0.00000 0.00003 0.00003 2.37358 B9 1.95514 0.00006 -0.00009 0.00035 0.00026 1.95540 A1 1.97395 -0.00004 -0.00003 -0.00021 -0.00024 1.97371 A2 1.98919 0.00020 0.00009 0.00048 0.00056 1.98976 A3 2.20027 0.00013 0.00000 0.00020 0.00020 2.20047 A4 1.76225 0.00010 0.00015 -0.00006 0.00009 1.76235 A5 2.79679 0.00000 0.00014 -0.00003 0.00011 2.79690 A6 0.82438 0.00005 0.00014 0.00007 0.00020 0.82458 A7 1.37796 -0.00016 -0.00012 -0.00022 -0.00034 1.37762 A8 2.00519 0.00007 -0.00004 0.00025 0.00021 2.00541 D1 -3.14094 -0.00001 0.00004 -0.00019 -0.00015 -3.14110 D2 0.00052 0.00003 0.00006 -0.00022 -0.00016 0.00036 D3 0.00082 0.00006 -0.00022 0.00079 0.00056 0.00139 D4 -3.14638 0.00002 0.00116 -0.00438 -0.00322 -3.14960 D5 3.13919 0.00001 0.00014 0.00032 0.00046 3.13965 D6 -0.00288 0.00005 0.00041 -0.00051 -0.00010 -0.00298 D7 0.00046 0.00000 -0.00012 0.00053 0.00041 0.00087 B3 2.07870 -0.02516 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.003222 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-8.624119D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090406( 1) 3 3 O 1 1.322021( 2) 2 113.085( 10) 4 4 H 3 1.100000( 3) 1 114.005( 11) 2 -179.972( 18) 0 5 5 O 1 1.256053( 4) 3 126.078( 12) 4 0.021( 19) 0 6 6 C 5 3.292886( 5) 1 100.975( 13) 3 0.079( 20) 0 7 7 H 6 1.089136( 6) 5 160.251( 14) 1 -180.459( 21) 0 8 8 O 6 1.322222( 7) 5 47.245( 15) 1 179.889( 22) 0 9 9 O 6 1.256044( 8) 5 78.932( 16) 1 -0.171( 23) 0 10 10 H 8 1.034755( 9) 6 114.901( 17) 5 0.050( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090406 3 8 0 1.216158 0.000000 -0.518364 4 1 0 1.233811 0.000497 -1.618222 5 8 0 -1.078483 0.000134 -0.643851 6 6 0 0.040296 -0.004028 -3.740852 7 1 0 0.042448 -0.008141 -4.829978 8 8 0 -1.177777 -0.004436 -3.226490 9 8 0 1.117720 -0.000486 -3.095259 10 1 0 -1.214039 -0.001869 -2.192374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090406 0.000000 3 O 1.322021 2.016726 0.000000 4 H 2.034928 2.976400 1.100000 0.000000 5 O 1.256053 2.042247 2.298069 2.509203 0.000000 6 C 3.741072 4.831429 3.430320 2.435171 3.292886 7 H 4.830172 5.920542 4.468521 3.425609 4.333614 8 O 3.434737 4.474682 3.614539 2.898673 2.584551 9 O 3.290885 4.332331 2.578774 1.481592 3.291307 10 H 2.506072 3.500077 2.950960 2.514284 1.554446 6 7 8 9 10 6 C 0.000000 7 H 1.089136 0.000000 8 O 1.322222 2.014978 0.000000 9 O 1.256044 2.040960 2.299248 0.000000 10 H 1.992773 2.921601 1.034755 2.500460 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866842 0.143241 -0.000484 2 1 0 -2.954853 0.215468 -0.001647 3 8 0 -1.430172 -1.104581 -0.000856 4 1 0 -0.333900 -1.195050 0.000801 5 8 0 -1.152968 1.176706 0.001158 6 6 0 1.863128 -0.144754 -0.000550 7 1 0 2.949724 -0.219041 -0.003502 8 8 0 1.430580 1.104714 -0.000580 9 8 0 1.147583 -1.177051 0.001483 10 1 0 0.401134 1.209394 0.000911 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8191333 2.4169497 1.7076760 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3778387268 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407066677 A.U. after 8 cycles Convg = 0.4423D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093168 0.000022205 -0.000001411 2 1 0.000105206 -0.000006573 0.000007033 3 8 0.000383415 0.000027430 -0.025185588 4 1 -0.000441135 -0.000025505 0.025188326 5 8 0.000026134 -0.000006817 -0.000005085 6 6 -0.000030567 -0.000108548 0.000045987 7 1 0.000019693 0.000061533 0.000000773 8 8 -0.000019606 0.000026802 0.000006419 9 8 0.000015250 0.000015095 -0.000025994 10 1 0.000034780 -0.000005622 -0.000030460 ------------------------------------------------------------------- Cartesian Forces: Max 0.025188326 RMS 0.006504237 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000007( 1) 3 O 1 -0.000054( 2) 2 0.000003( 10) 4 H 3 -0.025192( 3) 1 -0.000077( 11) 2 -0.000012( 18) 0 5 O 1 -0.000035( 4) 3 -0.000124( 12) 4 -0.000015( 19) 0 6 C 5 0.000010( 5) 1 -0.000051( 13) 3 -0.000010( 20) 0 7 H 6 -0.000001( 6) 5 0.000041( 14) 1 0.000043( 21) 0 8 O 6 -0.000023( 7) 5 -0.000025( 15) 1 0.000042( 22) 0 9 O 6 0.000000( 8) 5 0.000072( 16) 1 -0.000035( 23) 0 10 H 8 -0.000032( 9) 6 -0.000066( 17) 5 -0.000010( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025192171 RMS 0.005142520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 4 DE= 7.47D-08 DEPred=-8.62D-08 R=-8.66D-01 Trust test=-8.66D-01 RLast= 3.49D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 0 Eigenvalues --- 0.00871 0.01091 0.02644 0.03682 0.08133 Eigenvalues --- 0.09013 0.12950 0.19086 0.22211 0.24598 Eigenvalues --- 0.26202 0.30090 0.34833 0.34907 0.38372 Eigenvalues --- 0.39643 0.55783 0.57402 0.65671 0.78783 Eigenvalues --- 0.81210 0.92112 1.649551000.00000 RFO step: Lambda=-4.10219167D-07 EMin= 8.70730077D-03 Quartic linear search produced a step of -0.70055. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06057 0.00001 0.00001 0.00000 0.00001 2.06058 B2 2.49826 -0.00005 -0.00001 -0.00005 -0.00006 2.49819 B4 2.37360 -0.00003 0.00001 -0.00001 0.00000 2.37360 B5 6.22265 0.00001 0.00039 -0.00110 -0.00071 6.22194 B6 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 B7 2.49864 -0.00002 -0.00006 0.00000 -0.00006 2.49858 B8 2.37358 0.00000 -0.00002 0.00002 0.00000 2.37358 B9 1.95540 -0.00003 -0.00018 -0.00011 -0.00029 1.95511 A1 1.97371 0.00000 0.00017 -0.00010 0.00006 1.97377 A2 1.98976 -0.00008 -0.00039 0.00031 -0.00009 1.98967 A3 2.20047 -0.00012 -0.00014 0.00008 -0.00006 2.20041 A4 1.76235 -0.00005 -0.00007 0.00024 0.00017 1.76252 A5 2.79690 0.00004 -0.00008 0.00029 0.00022 2.79712 A6 0.82458 -0.00003 -0.00014 0.00030 0.00016 0.82474 A7 1.37762 0.00007 0.00024 -0.00031 -0.00007 1.37755 A8 2.00541 -0.00007 -0.00015 0.00004 -0.00011 2.00530 D1 -3.14110 -0.00001 0.00011 0.00025 0.00036 -3.14074 D2 0.00036 -0.00001 0.00011 0.00030 0.00041 0.00077 D3 0.00139 -0.00001 -0.00040 -0.00092 -0.00131 0.00007 D4 -3.14960 0.00004 0.00226 0.00567 0.00793 -3.14167 D5 3.13965 0.00004 -0.00032 0.00019 -0.00013 3.13952 D6 -0.00298 -0.00004 0.00007 0.00165 0.00172 -0.00126 D7 0.00087 -0.00001 -0.00029 -0.00068 -0.00097 -0.00009 B3 2.07870 -0.02519 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007930 0.001800 NO RMS Displacement 0.001702 0.001200 NO Predicted change in Energy=-2.043125D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090412( 1) 3 3 O 1 1.321987( 2) 2 113.089( 10) 4 4 H 3 1.100000( 3) 1 114.000( 11) 2 -179.951( 18) 0 5 5 O 1 1.256053( 4) 3 126.074( 12) 4 0.044( 19) 0 6 6 C 5 3.292511( 5) 1 100.985( 13) 3 0.004( 20) 0 7 7 H 6 1.089137( 6) 5 160.263( 14) 1 -180.005( 21) 0 8 8 O 6 1.322192( 7) 5 47.254( 15) 1 179.881( 22) 0 9 9 O 6 1.256044( 8) 5 78.928( 16) 1 -0.072( 23) 0 10 10 H 8 1.034601( 9) 6 114.895( 17) 5 -0.005( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090412 3 8 0 1.216093 0.000000 -0.518429 4 1 0 1.233581 0.000858 -1.618290 5 8 0 -1.078483 0.000080 -0.643851 6 6 0 0.039634 0.000039 -3.740696 7 1 0 0.041826 0.000022 -4.829830 8 8 0 -1.178402 -0.001899 -3.226326 9 8 0 1.117129 0.001513 -3.095213 10 1 0 -1.214531 -0.001338 -2.192356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090412 0.000000 3 O 1.321987 2.016743 0.000000 4 H 2.034843 2.976372 1.100000 0.000000 5 O 1.256053 2.042252 2.298001 2.509018 0.000000 6 C 3.740906 4.831271 3.430315 2.435184 3.292511 7 H 4.830012 5.920390 4.468454 3.425533 4.333303 8 O 3.434795 4.474692 3.614736 2.898871 2.584408 9 O 3.290641 4.332140 2.578684 1.481507 3.290879 10 H 2.506295 3.500237 2.951265 2.514520 1.554471 6 7 8 9 10 6 C 0.000000 7 H 1.089137 0.000000 8 O 1.322192 2.014990 0.000000 9 O 1.256044 2.040876 2.299274 0.000000 10 H 1.992558 2.921422 1.034601 2.500359 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866775 0.143456 0.000014 2 1 0 -2.954772 0.215999 -0.000018 3 8 0 -1.430399 -1.104432 -0.000867 4 1 0 -0.334138 -1.195054 0.000011 5 8 0 -1.152601 1.176715 0.000908 6 6 0 1.862997 -0.144951 0.000135 7 1 0 2.949572 -0.219597 0.000148 8 8 0 1.430800 1.104607 -0.000920 9 8 0 1.147260 -1.177117 0.000795 10 1 0 0.401525 1.209444 -0.000363 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8194193 2.4171199 1.7077851 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3836032427 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407066745 A.U. after 9 cycles Convg = 0.2831D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124701 0.000009074 0.000000727 2 1 0.000108619 -0.000008241 0.000003659 3 8 0.000411107 0.000042047 -0.025184828 4 1 -0.000437886 -0.000041188 0.025187850 5 8 0.000015907 -0.000010889 0.000017367 6 6 0.000009846 -0.000032332 0.000000849 7 1 0.000006760 0.000005559 0.000000567 8 8 -0.000026417 0.000023449 -0.000056661 9 8 0.000009541 0.000013526 -0.000017827 10 1 0.000027224 -0.000001005 0.000048296 ------------------------------------------------------------------- Cartesian Forces: Max 0.025187850 RMS 0.006504114 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000004( 1) 3 O 1 -0.000026( 2) 2 -0.000004( 10) 4 H 3 -0.025192( 3) 1 -0.000078( 11) 2 -0.000016( 18) 0 5 O 1 -0.000033( 4) 3 -0.000101( 12) 4 -0.000025( 19) 0 6 C 5 0.000032( 5) 1 -0.000033( 13) 3 -0.000022( 20) 0 7 H 6 -0.000001( 6) 5 0.000014( 14) 1 0.000004( 21) 0 8 O 6 -0.000004( 7) 5 -0.000038( 15) 1 0.000042( 22) 0 9 O 6 -0.000001( 8) 5 0.000048( 16) 1 -0.000031( 23) 0 10 H 8 0.000047( 9) 6 -0.000056( 17) 5 -0.000002( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025191653 RMS 0.005142361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 6 4 DE= 6.88D-09 DEPred=-2.04D-08 R=-3.37D-01 Trust test=-3.37D-01 RLast= 5.32D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 1 0 Eigenvalues --- 0.00602 0.00965 0.02565 0.03731 0.08027 Eigenvalues --- 0.09013 0.12955 0.19117 0.22329 0.24653 Eigenvalues --- 0.26363 0.31000 0.34833 0.34913 0.38374 Eigenvalues --- 0.39576 0.55972 0.57414 0.65887 0.78785 Eigenvalues --- 0.81291 0.92231 1.651801000.00000 RFO step: Lambda=-1.65724837D-07 EMin= 6.01528265D-03 Quartic linear search produced a step of -0.63739. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 B2 2.49819 -0.00003 0.00003 0.00000 0.00003 2.49822 B4 2.37360 -0.00003 0.00001 -0.00002 -0.00001 2.37358 B5 6.22194 0.00003 0.00081 0.00011 0.00092 6.22287 B6 2.05817 0.00000 0.00000 0.00000 -0.00001 2.05816 B7 2.49858 0.00000 -0.00002 0.00006 0.00004 2.49862 B8 2.37358 0.00000 -0.00002 0.00002 0.00000 2.37358 B9 1.95511 0.00005 0.00002 0.00020 0.00022 1.95533 A1 1.97377 0.00000 0.00011 -0.00012 -0.00001 1.97377 A2 1.98967 -0.00008 -0.00030 0.00032 0.00001 1.98968 A3 2.20041 -0.00010 -0.00009 0.00005 -0.00004 2.20037 A4 1.76252 -0.00003 -0.00017 0.00001 -0.00016 1.76236 A5 2.79712 0.00001 -0.00021 0.00002 -0.00019 2.79693 A6 0.82474 -0.00004 -0.00023 0.00004 -0.00019 0.82455 A7 1.37755 0.00005 0.00026 -0.00014 0.00012 1.37767 A8 2.00530 -0.00006 -0.00007 0.00005 -0.00001 2.00529 D1 -3.14074 -0.00002 -0.00013 -0.00034 -0.00047 -3.14121 D2 0.00077 -0.00003 -0.00016 -0.00035 -0.00051 0.00026 D3 0.00007 -0.00002 0.00048 0.00082 0.00130 0.00137 D4 -3.14167 0.00000 -0.00300 -0.00378 -0.00678 -3.14846 D5 3.13952 0.00004 -0.00021 0.00006 -0.00015 3.13937 D6 -0.00126 -0.00003 -0.00103 -0.00079 -0.00182 -0.00308 D7 -0.00009 0.00000 0.00035 0.00049 0.00084 0.00075 B3 2.07870 -0.02519 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006783 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-1.203749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090412( 1) 3 3 O 1 1.322004( 2) 2 113.089( 10) 4 4 H 3 1.100000( 3) 1 114.000( 11) 2 -179.978( 18) 0 5 5 O 1 1.256046( 4) 3 126.072( 12) 4 0.015( 19) 0 6 6 C 5 3.293001( 5) 1 100.976( 13) 3 0.079( 20) 0 7 7 H 6 1.089134( 6) 5 160.252( 14) 1 -180.393( 21) 0 8 8 O 6 1.322214( 7) 5 47.243( 15) 1 179.873( 22) 0 9 9 O 6 1.256043( 8) 5 78.935( 16) 1 -0.176( 23) 0 10 10 H 8 1.034716( 9) 6 114.894( 17) 5 0.043( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090412 3 8 0 1.216111 0.000000 -0.518429 4 1 0 1.233616 0.000384 -1.618290 5 8 0 -1.078447 0.000123 -0.643897 6 6 0 0.040465 -0.004019 -3.740972 7 1 0 0.042681 -0.007708 -4.830097 8 8 0 -1.177600 -0.004715 -3.226612 9 8 0 1.117902 -0.000344 -3.095401 10 1 0 -1.213736 -0.002178 -2.192531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090412 0.000000 3 O 1.322004 2.016754 0.000000 4 H 2.034864 2.976386 1.100000 0.000000 5 O 1.256046 2.042272 2.297985 2.508999 0.000000 6 C 3.741193 4.831555 3.430298 2.435038 3.293001 7 H 4.830292 5.920668 4.468499 3.425507 4.333735 8 O 3.434791 4.474758 3.614433 2.898395 2.584622 9 O 3.291080 4.332520 2.578842 1.481637 3.291476 10 H 2.506063 3.500125 2.950725 2.513820 1.554533 6 7 8 9 10 6 C 0.000000 7 H 1.089134 0.000000 8 O 1.322214 2.015008 0.000000 9 O 1.256043 2.040913 2.299253 0.000000 10 H 1.992660 2.921536 1.034716 2.500342 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866935 0.143132 -0.000455 2 1 0 -2.954960 0.215243 -0.001617 3 8 0 -1.430064 -1.104601 -0.000944 4 1 0 -0.333770 -1.194804 0.000597 5 8 0 -1.153130 1.176635 0.001277 6 6 0 1.863173 -0.144639 -0.000523 7 1 0 2.949771 -0.218873 -0.003053 8 8 0 1.430493 1.104775 -0.000725 9 8 0 1.147760 -1.177027 0.001542 10 1 0 0.401062 1.209216 0.000742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8193132 2.4168279 1.7076308 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3774000818 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407066762 A.U. after 9 cycles Convg = 0.2687D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100894 0.000021703 0.000000493 2 1 0.000105780 -0.000003699 0.000001445 3 8 0.000394736 0.000016603 -0.025186655 4 1 -0.000412254 -0.000011748 0.025185390 5 8 0.000011008 -0.000011544 -0.000006095 6 6 -0.000013475 -0.000071600 0.000016591 7 1 0.000010353 0.000045962 -0.000000037 8 8 -0.000010165 0.000018409 0.000001173 9 8 0.000005780 -0.000000354 -0.000004175 10 1 0.000009132 -0.000003732 -0.000008130 ------------------------------------------------------------------- Cartesian Forces: Max 0.025186655 RMS 0.006503917 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000001( 1) 3 O 1 -0.000016( 2) 2 0.000001( 10) 4 H 3 -0.025189( 3) 1 -0.000024( 11) 2 -0.000007( 18) 0 5 O 1 -0.000011( 4) 3 -0.000043( 12) 4 0.000001( 19) 0 6 C 5 -0.000005( 5) 1 -0.000026( 13) 3 0.000011( 20) 0 7 H 6 0.000000( 6) 5 0.000022( 14) 1 0.000032( 21) 0 8 O 6 -0.000002( 7) 5 0.000000( 15) 1 0.000029( 22) 0 9 O 6 0.000003( 8) 5 0.000016( 16) 1 0.000001( 23) 0 10 H 8 -0.000008( 9) 6 -0.000017( 17) 5 -0.000007( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025188764 RMS 0.005141662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 6 4 7 DE= -1.05D-08 DEPred=-1.20D-07 R= 8.68D-02 Trust test= 8.68D-02 RLast= 2.34D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 1 0 Eigenvalues --- 0.00088 0.00911 0.02526 0.03693 0.08078 Eigenvalues --- 0.09009 0.12957 0.19094 0.22393 0.24775 Eigenvalues --- 0.26413 0.31397 0.34833 0.34919 0.38298 Eigenvalues --- 0.39441 0.56142 0.57405 0.66047 0.78788 Eigenvalues --- 0.81366 0.92331 1.653641000.00000 RFO step: Lambda=-2.56502793D-06 EMin= 8.76954480D-04 Quartic linear search produced a step of -0.55104. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06058 0.00000 0.00000 -0.00013 -0.00013 2.06045 B2 2.49822 -0.00002 0.00001 0.00027 0.00028 2.49850 B4 2.37358 -0.00001 0.00001 0.00031 0.00032 2.37390 B5 6.22287 0.00000 0.00019 0.00142 0.00161 6.22448 B6 2.05816 0.00000 0.00000 -0.00002 -0.00001 2.05815 B7 2.49862 0.00000 -0.00004 0.00007 0.00003 2.49865 B8 2.37358 0.00000 -0.00001 0.00015 0.00013 2.37371 B9 1.95533 -0.00001 -0.00010 -0.00022 -0.00033 1.95500 A1 1.97377 0.00000 0.00010 -0.00068 -0.00058 1.97319 A2 1.98968 -0.00002 -0.00027 0.00200 0.00173 1.99141 A3 2.20037 -0.00004 -0.00005 0.00168 0.00162 2.20199 A4 1.76236 -0.00003 -0.00006 -0.00128 -0.00134 1.76103 A5 2.79693 0.00002 -0.00008 -0.00029 -0.00037 2.79657 A6 0.82455 0.00000 -0.00009 0.00002 -0.00007 0.82448 A7 1.37767 0.00002 0.00016 -0.00035 -0.00019 1.37748 A8 2.00529 -0.00002 -0.00005 0.00248 0.00243 2.00772 D1 -3.14121 -0.00001 0.00015 0.00351 0.00365 -3.13756 D2 0.00026 0.00000 0.00014 0.00302 0.00316 0.00342 D3 0.00137 0.00001 -0.00030 -0.00063 -0.00093 0.00044 D4 -3.14846 0.00003 0.00114 0.04618 0.04732 -3.10113 D5 3.13937 0.00003 -0.00010 -0.01700 -0.01710 3.12227 D6 -0.00308 0.00000 0.00011 -0.00029 -0.00018 -0.00326 D7 0.00075 -0.00001 -0.00016 -0.00624 -0.00640 -0.00565 B3 2.07870 -0.02519 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.047322 0.001800 NO RMS Displacement 0.010436 0.001200 NO Predicted change in Energy=-3.248854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090343( 1) 3 3 O 1 1.322149( 2) 2 113.056( 10) 4 4 H 3 1.100000( 3) 1 114.099( 11) 2 -179.769( 18) 0 5 5 O 1 1.256215( 4) 3 126.165( 12) 4 0.196( 19) 0 6 6 C 5 3.293854( 5) 1 100.899( 13) 3 0.025( 20) 0 7 7 H 6 1.089126( 6) 5 160.231( 14) 1 -177.682( 21) 0 8 8 O 6 1.322229( 7) 5 47.239( 15) 1 178.893( 22) 0 9 9 O 6 1.256114( 8) 5 78.924( 16) 1 -0.187( 23) 0 10 10 H 8 1.034543( 9) 6 115.034( 17) 5 -0.324( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090343 3 8 0 1.216543 0.000000 -0.517784 4 1 0 1.236587 0.004054 -1.617594 5 8 0 -1.079265 0.000622 -0.642855 6 6 0 0.040839 0.000689 -3.740409 7 1 0 0.043257 0.015794 -4.829428 8 8 0 -1.177192 -0.017605 -3.226254 9 8 0 1.118027 0.004088 -3.094284 10 1 0 -1.216026 -0.016989 -2.192441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090343 0.000000 3 O 1.322149 2.016445 0.000000 4 H 2.036118 2.976926 1.100000 0.000000 5 O 1.256215 2.041761 2.299212 2.512628 0.000000 6 C 3.740632 4.830925 3.430392 2.436425 3.293854 7 H 4.829647 5.919950 4.468458 3.426375 4.334475 8 O 3.434357 4.474271 3.614705 2.900791 2.585318 9 O 3.290075 4.331409 2.578385 1.481441 3.292051 10 H 2.507151 3.500811 2.953330 2.519167 1.555708 6 7 8 9 10 6 C 0.000000 7 H 1.089126 0.000000 8 O 1.322229 2.015137 0.000000 9 O 1.256114 2.041076 2.299112 0.000000 10 H 1.994048 2.922425 1.034543 2.502312 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866318 0.143019 0.000661 2 1 0 -2.954280 0.215032 -0.000177 3 8 0 -1.430006 -1.105052 -0.004908 4 1 0 -0.333926 -1.197710 -0.000108 5 8 0 -1.153590 1.177453 0.007071 6 6 0 1.863226 -0.144774 0.004023 7 1 0 2.949690 -0.219185 0.019952 8 8 0 1.430654 1.104630 -0.008691 9 8 0 1.147368 -1.176939 0.001642 10 1 0 0.401662 1.211655 -0.008679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8156707 2.4170466 1.7074607 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3523140084 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407056276 A.U. after 11 cycles Convg = 0.9208D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236853 0.000064018 0.000001903 2 1 0.000150909 -0.000024150 0.000076650 3 8 0.000360963 0.000270906 -0.025226707 4 1 -0.000801626 -0.000405283 0.025258666 5 8 0.000352023 -0.000201745 -0.000128042 6 6 0.000060571 0.000238121 0.000488327 7 1 -0.000005640 -0.000305508 -0.000000845 8 8 -0.000254983 0.000142879 -0.000235463 9 8 0.000026630 0.000167603 -0.000240683 10 1 0.000348007 0.000053161 0.000006193 ------------------------------------------------------------------- Cartesian Forces: Max 0.025258666 RMS 0.006522811 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000077( 1) 3 O 1 -0.000418( 2) 2 -0.000080( 10) 4 H 3 -0.025270( 3) 1 -0.000708( 11) 2 -0.000050( 18) 0 5 O 1 -0.000396( 4) 3 -0.001147( 12) 4 -0.000544( 19) 0 6 C 5 0.000043( 5) 1 -0.000282( 13) 3 -0.000790( 20) 0 7 H 6 -0.000003( 6) 5 0.000013( 14) 1 -0.000213( 21) 0 8 O 6 -0.000178( 7) 5 -0.000251( 15) 1 0.000328( 22) 0 9 O 6 -0.000101( 8) 5 0.000523( 16) 1 -0.000391( 23) 0 10 H 8 -0.000007( 9) 6 -0.000682( 17) 5 0.000085( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025270402 RMS 0.005175714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 6 4 8 7 DE= 1.05D-05 DEPred=-3.25D-07 R=-3.23D+01 Trust test=-3.23D+01 RLast= 5.11D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 1 0 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.96108. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06045 0.00008 0.00013 0.00000 0.00013 2.06058 B2 2.49850 -0.00042 -0.00026 0.00000 -0.00026 2.49824 B4 2.37390 -0.00040 -0.00031 0.00000 -0.00031 2.37360 B5 6.22448 0.00004 -0.00155 0.00000 -0.00155 6.22293 B6 2.05815 0.00000 0.00001 0.00000 0.00001 2.05816 B7 2.49865 -0.00018 -0.00003 0.00000 -0.00003 2.49862 B8 2.37371 -0.00010 -0.00013 0.00000 -0.00013 2.37358 B9 1.95500 -0.00001 0.00031 0.00000 0.00031 1.95532 A1 1.97319 -0.00008 0.00055 0.00000 0.00055 1.97375 A2 1.99141 -0.00071 -0.00166 0.00000 -0.00166 1.98975 A3 2.20199 -0.00115 -0.00156 0.00000 -0.00156 2.20043 A4 1.76103 -0.00028 0.00128 0.00000 0.00128 1.76231 A5 2.79657 0.00001 0.00035 0.00000 0.00035 2.79692 A6 0.82448 -0.00025 0.00007 0.00000 0.00007 0.82455 A7 1.37748 0.00052 0.00018 0.00000 0.00018 1.37766 A8 2.00772 -0.00068 -0.00234 0.00000 -0.00234 2.00538 D1 -3.13756 -0.00005 -0.00351 0.00000 -0.00351 -3.14107 D2 0.00342 -0.00054 -0.00304 0.00000 -0.00304 0.00038 D3 0.00044 -0.00079 0.00090 0.00000 0.00090 0.00134 D4 -3.10113 -0.00021 -0.04548 0.00000 -0.04548 -3.14661 D5 3.12227 0.00033 0.01644 0.00000 0.01644 3.13870 D6 -0.00326 -0.00039 0.00018 0.00000 0.00018 -0.00309 D7 -0.00565 0.00008 0.00615 0.00000 0.00615 0.00050 B3 2.07870 -0.02527 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.045480 0.001800 NO RMS Displacement 0.010030 0.001200 NO Predicted change in Energy=-4.361976D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090410( 1) 3 3 O 1 1.322009( 2) 2 113.087( 10) 4 4 H 3 1.100000( 3) 1 114.004( 11) 2 -179.970( 18) 0 5 5 O 1 1.256052( 4) 3 126.075( 12) 4 0.022( 19) 0 6 6 C 5 3.293034( 5) 1 100.973( 13) 3 0.076( 20) 0 7 7 H 6 1.089133( 6) 5 160.252( 14) 1 -180.288( 21) 0 8 8 O 6 1.322215( 7) 5 47.243( 15) 1 179.834( 22) 0 9 9 O 6 1.256046( 8) 5 78.934( 16) 1 -0.177( 23) 0 10 10 H 8 1.034709( 9) 6 114.900( 17) 5 0.029( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090410 3 8 0 1.216127 0.000000 -0.518404 4 1 0 1.233732 0.000527 -1.618263 5 8 0 -1.078479 0.000142 -0.643857 6 6 0 0.040480 -0.003836 -3.740950 7 1 0 0.042689 -0.006794 -4.830077 8 8 0 -1.177589 -0.005217 -3.226599 9 8 0 1.117907 -0.000172 -3.095357 10 1 0 -1.213832 -0.002753 -2.192528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090410 0.000000 3 O 1.322009 2.016742 0.000000 4 H 2.034913 2.976407 1.100000 0.000000 5 O 1.256052 2.042253 2.298033 2.509140 0.000000 6 C 3.741171 4.831531 3.430301 2.435091 3.293034 7 H 4.830271 5.920645 4.468504 3.425549 4.333764 8 O 3.434776 4.474741 3.614447 2.898491 2.584649 9 O 3.291041 4.332477 2.578825 1.481629 3.291499 10 H 2.506108 3.500154 2.950831 2.514033 1.554578 6 7 8 9 10 6 C 0.000000 7 H 1.089133 0.000000 8 O 1.322215 2.014999 0.000000 9 O 1.256046 2.040929 2.299250 0.000000 10 H 1.992714 2.921562 1.034709 2.500422 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866912 0.143129 -0.000412 2 1 0 -2.954934 0.215238 -0.001561 3 8 0 -1.430064 -1.104618 -0.001098 4 1 0 -0.333778 -1.194918 0.000570 5 8 0 -1.153146 1.176668 0.001502 6 6 0 1.863175 -0.144648 -0.000346 7 1 0 2.949775 -0.218874 -0.002158 8 8 0 1.430502 1.104770 -0.001035 9 8 0 1.147742 -1.177026 0.001546 10 1 0 0.401089 1.209314 0.000376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8191687 2.4168362 1.7076227 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3763892518 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.407066780 A.U. after 11 cycles Convg = 0.8601D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106322 0.000023338 0.000000383 2 1 0.000107531 -0.000004498 0.000004372 3 8 0.000393417 0.000026512 -0.025188306 4 1 -0.000427461 -0.000027076 0.025188377 5 8 0.000024314 -0.000018902 -0.000010557 6 6 -0.000012236 -0.000059509 0.000033605 7 1 0.000012379 0.000032315 0.000000023 8 8 -0.000019704 0.000023336 -0.000005825 9 8 0.000005770 0.000006177 -0.000014431 10 1 0.000022312 -0.000001694 -0.000007639 ------------------------------------------------------------------- Cartesian Forces: Max 0.025188377 RMS 0.006504553 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000004( 1) 3 O 1 -0.000031( 2) 2 -0.000003( 10) 4 H 3 -0.025192( 3) 1 -0.000050( 11) 2 -0.000008( 18) 0 5 O 1 -0.000026( 4) 3 -0.000086( 12) 4 -0.000020( 19) 0 6 C 5 -0.000002( 5) 1 -0.000036( 13) 3 -0.000020( 20) 0 7 H 6 0.000000( 6) 5 0.000026( 14) 1 0.000022( 21) 0 8 O 6 -0.000008( 7) 5 -0.000015( 15) 1 0.000041( 22) 0 9 O 6 -0.000002( 8) 5 0.000036( 16) 1 -0.000014( 23) 0 10 H 8 -0.000008( 9) 6 -0.000043( 17) 5 -0.000003( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025192002 RMS 0.005142379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 8 9 ITU= 0 -1 -1 -1 -1 0 0 1 0 Eigenvalues --- 0.00555 0.01180 0.02549 0.03662 0.07991 Eigenvalues --- 0.09007 0.12917 0.19064 0.22418 0.24815 Eigenvalues --- 0.26460 0.31796 0.34833 0.34928 0.38218 Eigenvalues --- 0.39275 0.56270 0.57408 0.66196 0.78790 Eigenvalues --- 0.81427 0.92409 1.656001000.00000 RFO step: Lambda=-2.01836869D-07 EMin= 5.54876014D-03 Quartic linear search produced a step of -0.00553. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06058 0.00000 0.00000 0.00002 0.00002 2.06060 B2 2.49824 -0.00003 0.00000 -0.00009 -0.00009 2.49815 B4 2.37360 -0.00003 0.00000 -0.00003 -0.00003 2.37356 B5 6.22293 0.00000 0.00000 -0.00092 -0.00092 6.22201 B6 2.05816 0.00000 0.00000 0.00001 0.00001 2.05817 B7 2.49862 -0.00001 0.00000 -0.00005 -0.00005 2.49857 B8 2.37358 0.00000 0.00000 -0.00002 -0.00002 2.37356 B9 1.95532 -0.00001 0.00000 -0.00020 -0.00020 1.95511 A1 1.97375 0.00000 0.00000 0.00011 0.00011 1.97386 A2 1.98975 -0.00005 0.00000 -0.00030 -0.00030 1.98945 A3 2.20043 -0.00009 0.00000 -0.00024 -0.00024 2.20019 A4 1.76231 -0.00004 0.00000 0.00034 0.00034 1.76265 A5 2.79692 0.00003 0.00000 0.00022 0.00022 2.79714 A6 0.82455 -0.00001 0.00000 0.00016 0.00016 0.82470 A7 1.37766 0.00004 0.00000 -0.00005 -0.00005 1.37761 A8 2.00538 -0.00004 0.00000 -0.00039 -0.00039 2.00499 D1 -3.14107 -0.00001 0.00000 -0.00001 -0.00001 -3.14108 D2 0.00038 -0.00002 0.00000 0.00008 0.00008 0.00047 D3 0.00134 -0.00002 0.00000 -0.00156 -0.00156 -0.00023 D4 -3.14661 0.00002 -0.00001 0.00348 0.00347 -3.14314 D5 3.13870 0.00004 0.00000 0.00178 0.00178 3.14048 D6 -0.00309 -0.00001 0.00000 0.00199 0.00199 -0.00109 D7 0.00050 0.00000 0.00000 -0.00035 -0.00035 0.00015 B3 2.07870 -0.02519 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003473 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-1.010424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090422( 1) 3 3 O 1 1.321964( 2) 2 113.094( 10) 4 4 H 3 1.100000( 3) 1 113.987( 11) 2 -179.971( 18) 0 5 5 O 1 1.256034( 4) 3 126.062( 12) 4 0.027( 19) 0 6 6 C 5 3.292548( 5) 1 100.992( 13) 3 -0.013( 20) 0 7 7 H 6 1.089137( 6) 5 160.264( 14) 1 -180.089( 21) 0 8 8 O 6 1.322189( 7) 5 47.252( 15) 1 179.936( 22) 0 9 9 O 6 1.256033( 8) 5 78.931( 16) 1 -0.063( 23) 0 10 10 H 8 1.034602( 9) 6 114.878( 17) 5 0.009( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090422 3 8 0 1.216027 0.000000 -0.518525 4 1 0 1.233177 0.000516 -1.618391 5 8 0 -1.078385 0.000048 -0.643978 6 6 0 0.039738 0.000893 -3.740860 7 1 0 0.041947 0.000582 -4.829995 8 8 0 -1.178278 -0.000425 -3.226448 9 8 0 1.117264 0.002193 -3.095449 10 1 0 -1.214051 -0.000182 -2.192465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090422 0.000000 3 O 1.321964 2.016787 0.000000 4 H 2.034678 2.976305 1.100000 0.000000 5 O 1.256034 2.042317 2.297838 2.508544 0.000000 6 C 3.741071 4.831446 3.430321 2.434989 3.292548 7 H 4.830177 5.920566 4.468472 3.425409 4.333345 8 O 3.434866 4.474786 3.614629 2.898441 2.584401 9 O 3.290910 4.332412 2.578817 1.481600 3.290985 10 H 2.506157 3.500182 2.950823 2.513660 1.554419 6 7 8 9 10 6 C 0.000000 7 H 1.089137 0.000000 8 O 1.322189 2.015021 0.000000 9 O 1.256033 2.040823 2.299278 0.000000 10 H 1.992364 2.921317 1.034602 2.500082 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866907 0.143374 0.000081 2 1 0 -2.954920 0.215827 0.000375 3 8 0 -1.430327 -1.104418 -0.000734 4 1 0 -0.334031 -1.194611 -0.000523 5 8 0 -1.152699 1.176586 0.000555 6 6 0 1.863046 -0.144836 -0.000055 7 1 0 2.949627 -0.219408 -0.000660 8 8 0 1.430701 1.104668 -0.000558 9 8 0 1.147465 -1.177098 0.000820 10 1 0 0.401380 1.209064 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8198728 2.4169762 1.7077522 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3848042268 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407066779 A.U. after 8 cycles Convg = 0.7684D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118860 0.000006652 0.000003797 2 1 0.000104545 -0.000004782 -0.000006942 3 8 0.000419259 0.000003721 -0.025187948 4 1 -0.000380060 0.000016963 0.025180040 5 8 -0.000021701 -0.000001999 0.000027001 6 6 0.000010765 -0.000019259 -0.000058857 7 1 -0.000000857 0.000014211 0.000000693 8 8 0.000003121 0.000009043 -0.000037422 9 8 0.000006641 -0.000020103 0.000023789 10 1 -0.000022854 -0.000004448 0.000055848 ------------------------------------------------------------------- Cartesian Forces: Max 0.025187948 RMS 0.006503395 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000007( 1) 3 O 1 0.000039( 2) 2 0.000003( 10) 4 H 3 -0.025183( 3) 1 0.000026( 11) 2 -0.000009( 18) 0 5 O 1 0.000016( 4) 3 0.000049( 12) 4 0.000063( 19) 0 6 C 5 0.000014( 5) 1 -0.000004( 13) 3 0.000102( 20) 0 7 H 6 -0.000001( 6) 5 -0.000002( 14) 1 0.000010( 21) 0 8 O 6 0.000025( 7) 5 0.000018( 15) 1 0.000011( 22) 0 9 O 6 0.000018( 8) 5 -0.000040( 16) 1 0.000047( 23) 0 10 H 8 0.000057( 9) 6 0.000041( 17) 5 -0.000008( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025182894 RMS 0.005140558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 8 10 9 DE= 1.20D-09 DEPred=-1.01D-07 R=-1.19D-02 Trust test=-1.19D-02 RLast= 4.81D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 1 0 Eigenvalues --- 0.00475 0.01232 0.02650 0.03664 0.08040 Eigenvalues --- 0.09008 0.12917 0.19047 0.22424 0.24857 Eigenvalues --- 0.26510 0.31837 0.34833 0.34929 0.38220 Eigenvalues --- 0.39248 0.56327 0.57408 0.66215 0.78790 Eigenvalues --- 0.81453 0.92424 1.656951000.00000 RFO step: Lambda=-1.51627730D-08 EMin= 4.75335981D-03 Quartic linear search produced a step of -0.63975. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06060 -0.00001 -0.00002 0.00000 -0.00001 2.06058 B2 2.49815 0.00004 0.00005 0.00000 0.00006 2.49821 B4 2.37356 0.00002 0.00002 -0.00001 0.00001 2.37357 B5 6.22201 0.00001 0.00059 0.00008 0.00066 6.22268 B6 2.05817 0.00000 0.00000 0.00000 -0.00001 2.05816 B7 2.49857 0.00003 0.00003 0.00000 0.00004 2.49861 B8 2.37356 0.00002 0.00002 0.00000 0.00002 2.37357 B9 1.95511 0.00006 0.00013 0.00003 0.00016 1.95527 A1 1.97386 0.00000 -0.00007 0.00001 -0.00006 1.97380 A2 1.98945 0.00003 0.00019 -0.00005 0.00014 1.98959 A3 2.20019 0.00005 0.00015 -0.00005 0.00010 2.20029 A4 1.76265 0.00000 -0.00022 0.00000 -0.00022 1.76243 A5 2.79714 0.00000 -0.00014 0.00002 -0.00012 2.79701 A6 0.82470 0.00002 -0.00010 -0.00001 -0.00011 0.82459 A7 1.37761 -0.00004 0.00003 0.00002 0.00005 1.37766 A8 2.00499 0.00004 0.00025 -0.00005 0.00020 2.00519 D1 -3.14108 -0.00001 0.00001 -0.00013 -0.00012 -3.14120 D2 0.00047 0.00006 -0.00005 -0.00013 -0.00018 0.00028 D3 -0.00023 0.00010 0.00100 0.00020 0.00120 0.00097 D4 -3.14314 0.00001 -0.00222 -0.00085 -0.00307 -3.14621 D5 3.14048 0.00001 -0.00114 0.00028 -0.00086 3.13963 D6 -0.00109 0.00005 -0.00127 -0.00003 -0.00131 -0.00240 D7 0.00015 -0.00001 0.00022 0.00013 0.00036 0.00051 B3 2.07870 -0.02518 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003074 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-1.874427D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090414( 1) 3 3 O 1 1.321995( 2) 2 113.090( 10) 4 4 H 3 1.100000( 3) 1 113.995( 11) 2 -179.977( 18) 0 5 5 O 1 1.256039( 4) 3 126.068( 12) 4 0.016( 19) 0 6 6 C 5 3.292900( 5) 1 100.980( 13) 3 0.056( 20) 0 7 7 H 6 1.089134( 6) 5 160.257( 14) 1 -180.265( 21) 0 8 8 O 6 1.322208( 7) 5 47.245( 15) 1 179.887( 22) 0 9 9 O 6 1.256042( 8) 5 78.934( 16) 1 -0.138( 23) 0 10 10 H 8 1.034686( 9) 6 114.889( 17) 5 0.029( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090414 3 8 0 1.216087 0.000000 -0.518462 4 1 0 1.233463 0.000397 -1.618324 5 8 0 -1.078414 0.000114 -0.643939 6 6 0 0.040380 -0.002764 -3.740951 7 1 0 0.042652 -0.005264 -4.830080 8 8 0 -1.177687 -0.003633 -3.226611 9 8 0 1.117827 0.000083 -3.095397 10 1 0 -1.213735 -0.001757 -2.192555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090414 0.000000 3 O 1.321995 2.016767 0.000000 4 H 2.034798 2.976356 1.100000 0.000000 5 O 1.256039 2.042293 2.297929 2.508824 0.000000 6 C 3.741170 4.831535 3.430267 2.434954 3.292900 7 H 4.830271 5.920650 4.468448 3.425410 4.333658 8 O 3.434819 4.474781 3.614449 2.898318 2.584582 9 O 3.291052 4.332500 2.578808 1.481592 3.291370 10 H 2.506084 3.500149 2.950700 2.513668 1.554518 6 7 8 9 10 6 C 0.000000 7 H 1.089134 0.000000 8 O 1.322208 2.015029 0.000000 9 O 1.256042 2.040871 2.299264 0.000000 10 H 1.992570 2.921482 1.034686 2.500262 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866942 0.143170 -0.000313 2 1 0 -2.954966 0.215326 -0.001119 3 8 0 -1.430088 -1.104559 -0.000827 4 1 0 -0.333787 -1.194679 0.000370 5 8 0 -1.153053 1.176609 0.001072 6 6 0 1.863139 -0.144669 -0.000342 7 1 0 2.949732 -0.219005 -0.002039 8 8 0 1.430530 1.104763 -0.000693 9 8 0 1.147700 -1.177038 0.001233 10 1 0 0.401124 1.209158 0.000445 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8194886 2.4168701 1.7076666 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3797024199 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407066822 A.U. after 8 cycles Convg = 0.4555D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097876 0.000018643 0.000000127 2 1 0.000104188 -0.000004168 -0.000000809 3 8 0.000397095 0.000015628 -0.025180853 4 1 -0.000395222 -0.000011675 0.025181298 5 8 -0.000004454 -0.000010952 0.000001144 6 6 -0.000004257 -0.000048096 -0.000008269 7 1 0.000003295 0.000029904 0.000000009 8 8 -0.000002744 0.000016159 -0.000008331 9 8 0.000002827 -0.000001543 0.000005931 10 1 -0.000002853 -0.000003899 0.000009755 ------------------------------------------------------------------- Cartesian Forces: Max 0.025181298 RMS 0.006502595 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000002( 2) 2 0.000003( 10) 4 H 3 -0.025184( 3) 1 0.000005( 11) 2 -0.000008( 18) 0 5 O 1 0.000007( 4) 3 0.000012( 12) 4 0.000003( 19) 0 6 C 5 0.000000( 5) 1 0.000001( 13) 3 0.000011( 20) 0 7 H 6 0.000000( 6) 5 0.000007( 14) 1 0.000021( 21) 0 8 O 6 0.000006( 7) 5 0.000007( 15) 1 0.000025( 22) 0 9 O 6 0.000005( 8) 5 -0.000009( 16) 1 0.000004( 23) 0 10 H 8 0.000010( 9) 6 0.000005( 17) 5 -0.000007( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025184401 RMS 0.005140752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 6 8 10 9 11 DE= -4.18D-08 DEPred=-1.87D-08 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.35D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 1 0 Eigenvalues --- 0.00349 0.00979 0.02506 0.03610 0.08039 Eigenvalues --- 0.09009 0.12953 0.19048 0.22448 0.24918 Eigenvalues --- 0.26500 0.31992 0.34832 0.34934 0.38184 Eigenvalues --- 0.38962 0.56442 0.57379 0.66278 0.78790 Eigenvalues --- 0.81512 0.92461 1.658261000.00000 RFO step: Lambda=-4.23535214D-07 EMin= 3.48881166D-03 Quartic linear search produced a step of 1.20922. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06058 0.00000 0.00001 -0.00003 -0.00002 2.06057 B2 2.49821 0.00000 -0.00003 0.00009 0.00005 2.49826 B4 2.37357 0.00001 -0.00003 0.00005 0.00002 2.37359 B5 6.22268 0.00000 -0.00031 -0.00066 -0.00096 6.22172 B6 2.05816 0.00000 0.00000 0.00001 0.00001 2.05817 B7 2.49861 0.00001 -0.00002 -0.00004 -0.00005 2.49856 B8 2.37357 0.00001 -0.00001 0.00001 0.00000 2.37357 B9 1.95527 0.00001 -0.00005 -0.00016 -0.00021 1.95506 A1 1.97380 0.00000 0.00006 -0.00003 0.00003 1.97383 A2 1.98959 0.00001 -0.00019 0.00011 -0.00008 1.98952 A3 2.20029 0.00001 -0.00016 0.00029 0.00013 2.20042 A4 1.76243 0.00000 0.00015 -0.00005 0.00010 1.76253 A5 2.79701 0.00001 0.00012 0.00002 0.00014 2.79715 A6 0.82459 0.00001 0.00005 0.00016 0.00022 0.82481 A7 1.37766 -0.00001 0.00000 -0.00010 -0.00010 1.37756 A8 2.00519 0.00000 -0.00023 0.00030 0.00007 2.00526 D1 -3.14120 -0.00001 -0.00016 0.00070 0.00054 -3.14066 D2 0.00028 0.00000 -0.00012 0.00102 0.00090 0.00118 D3 0.00097 0.00001 -0.00044 -0.00248 -0.00292 -0.00195 D4 -3.14621 0.00002 0.00048 0.00771 0.00820 -3.13802 D5 3.13963 0.00002 0.00112 0.00315 0.00427 3.14390 D6 -0.00240 0.00000 0.00083 0.00446 0.00529 0.00289 D7 0.00051 -0.00001 0.00001 -0.00099 -0.00098 -0.00047 B3 2.07870 -0.02518 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008195 0.001800 NO RMS Displacement 0.002283 0.001200 NO Predicted change in Energy=-2.668860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090406( 1) 3 3 O 1 1.322024( 2) 2 113.092( 10) 4 4 H 3 1.100000( 3) 1 113.991( 11) 2 -179.946( 18) 0 5 5 O 1 1.256050( 4) 3 126.075( 12) 4 0.068( 19) 0 6 6 C 5 3.292390( 5) 1 100.985( 13) 3 -0.112( 20) 0 7 7 H 6 1.089138( 6) 5 160.265( 14) 1 -179.795( 21) 0 8 8 O 6 1.322181( 7) 5 47.258( 15) 1 180.132( 22) 0 9 9 O 6 1.256039( 8) 5 78.928( 16) 1 0.166( 23) 0 10 10 H 8 1.034574( 9) 6 114.893( 17) 5 -0.027( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090406 3 8 0 1.216099 0.000000 -0.518509 4 1 0 1.233359 0.000942 -1.618373 5 8 0 -1.078524 -0.000251 -0.643775 6 6 0 0.039309 0.005449 -3.740588 7 1 0 0.041453 0.008340 -4.829721 8 8 0 -1.178714 0.005611 -3.226212 9 8 0 1.116851 0.002133 -3.095200 10 1 0 -1.214793 0.002901 -2.192271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090406 0.000000 3 O 1.322024 2.016805 0.000000 4 H 2.034774 2.976350 1.100000 0.000000 5 O 1.256050 2.042204 2.298040 2.508913 0.000000 6 C 3.740799 4.831157 3.430257 2.435072 3.292390 7 H 4.829906 5.920278 4.468379 3.425413 4.333193 8 O 3.434798 4.474661 3.614805 2.898839 2.584386 9 O 3.290536 4.332050 2.578603 1.481417 3.290769 10 H 2.506349 3.500243 2.951394 2.514521 1.554483 6 7 8 9 10 6 C 0.000000 7 H 1.089138 0.000000 8 O 1.322181 2.014958 0.000000 9 O 1.256039 2.040853 2.299303 0.000000 10 H 1.992502 2.921356 1.034574 2.500369 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866733 0.143521 0.000584 2 1 0 -2.954713 0.216199 0.002202 3 8 0 -1.430432 -1.104432 0.000557 4 1 0 -0.334164 -1.194962 -0.000123 5 8 0 -1.152506 1.176738 -0.001282 6 6 0 1.862921 -0.145013 0.000504 7 1 0 2.949492 -0.219744 0.001780 8 8 0 1.430872 1.104584 0.000685 9 8 0 1.147145 -1.177145 -0.001195 10 1 0 0.401632 1.209496 -0.000512 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8193086 2.4172219 1.7078268 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3849792493 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407066635 A.U. after 9 cycles Convg = 0.3736D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104088 -0.000043572 0.000001146 2 1 0.000118695 -0.000008490 0.000007779 3 8 0.000360230 0.000072394 -0.025167589 4 1 -0.000415836 -0.000071010 0.025183408 5 8 0.000016935 0.000036565 0.000011039 6 6 0.000014610 -0.000039246 -0.000033026 7 1 0.000007743 0.000000002 0.000000126 8 8 -0.000027397 0.000009991 -0.000054346 9 8 0.000004335 0.000045037 -0.000010915 10 1 0.000024773 -0.000001671 0.000062378 ------------------------------------------------------------------- Cartesian Forces: Max 0.025183408 RMS 0.006501196 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 0.000008( 1) 3 O 1 -0.000057( 2) 2 -0.000024( 10) 4 H 3 -0.025187( 3) 1 -0.000043( 11) 2 -0.000016( 18) 0 5 O 1 -0.000023( 4) 3 -0.000085( 12) 4 -0.000078( 19) 0 6 C 5 0.000042( 5) 1 0.000015( 13) 3 -0.000072( 20) 0 7 H 6 0.000000( 6) 5 0.000016( 14) 1 0.000000( 21) 0 8 O 6 0.000006( 7) 5 -0.000069( 15) 1 0.000016( 22) 0 9 O 6 -0.000002( 8) 5 0.000028( 16) 1 -0.000105( 23) 0 10 H 8 0.000061( 9) 6 -0.000053( 17) 5 -0.000003( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025186885 RMS 0.005141456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 6 8 10 9 12 11 DE= 1.87D-07 DEPred=-2.67D-08 R=-7.00D+00 Trust test=-7.00D+00 RLast= 1.12D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 1 0 Eigenvalues --- 0.00447 0.00852 0.02405 0.03559 0.08035 Eigenvalues --- 0.09010 0.12983 0.19034 0.22466 0.24959 Eigenvalues --- 0.26490 0.32075 0.34832 0.34936 0.38152 Eigenvalues --- 0.38663 0.56482 0.57362 0.66326 0.78790 Eigenvalues --- 0.81551 0.92488 1.659361000.00000 RFO step: Lambda=-1.66471024D-08 EMin= 4.47176005D-03 Quartic linear search produced a step of -0.78103. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06057 0.00001 0.00001 0.00000 0.00002 2.06058 B2 2.49826 -0.00006 -0.00004 -0.00002 -0.00007 2.49820 B4 2.37359 -0.00002 -0.00002 0.00000 -0.00002 2.37357 B5 6.22172 0.00004 0.00075 0.00008 0.00083 6.22255 B6 2.05817 0.00000 -0.00001 0.00000 -0.00001 2.05817 B7 2.49856 0.00001 0.00004 0.00001 0.00005 2.49861 B8 2.37357 0.00000 0.00000 0.00001 0.00001 2.37358 B9 1.95506 0.00006 0.00017 0.00005 0.00022 1.95528 A1 1.97383 -0.00002 -0.00002 0.00000 -0.00002 1.97381 A2 1.98952 -0.00004 0.00006 0.00001 0.00007 1.98959 A3 2.20042 -0.00009 -0.00010 -0.00003 -0.00013 2.20029 A4 1.76253 0.00002 -0.00008 0.00002 -0.00006 1.76247 A5 2.79715 0.00002 -0.00011 0.00002 -0.00009 2.79707 A6 0.82481 -0.00007 -0.00017 -0.00001 -0.00018 0.82463 A7 1.37756 0.00003 0.00008 -0.00001 0.00007 1.37763 A8 2.00526 -0.00005 -0.00006 -0.00005 -0.00011 2.00515 D1 -3.14066 -0.00002 -0.00042 -0.00031 -0.00074 -3.14139 D2 0.00118 -0.00008 -0.00070 -0.00034 -0.00105 0.00014 D3 -0.00195 -0.00007 0.00228 0.00002 0.00230 0.00035 D4 -3.13802 0.00000 -0.00640 0.00072 -0.00568 -3.14370 D5 3.14390 0.00002 -0.00334 -0.00013 -0.00346 3.14044 D6 0.00289 -0.00010 -0.00413 -0.00003 -0.00416 -0.00127 D7 -0.00047 0.00000 0.00077 -0.00010 0.00067 0.00019 B3 2.07870 -0.02519 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.005682 0.001800 NO RMS Displacement 0.001705 0.001200 NO Predicted change in Energy=-1.614955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090414( 1) 3 3 O 1 1.321989( 2) 2 113.091( 10) 4 4 H 3 1.100000( 3) 1 113.995( 11) 2 -179.989( 18) 0 5 5 O 1 1.256042( 4) 3 126.067( 12) 4 0.008( 19) 0 6 6 C 5 3.292831( 5) 1 100.982( 13) 3 0.020( 20) 0 7 7 H 6 1.089134( 6) 5 160.260( 14) 1 -180.121( 21) 0 8 8 O 6 1.322206( 7) 5 47.248( 15) 1 179.934( 22) 0 9 9 O 6 1.256044( 8) 5 78.932( 16) 1 -0.073( 23) 0 10 10 H 8 1.034690( 9) 6 114.887( 17) 5 0.011( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090414 3 8 0 1.216076 0.000000 -0.518471 4 1 0 1.233431 0.000200 -1.618334 5 8 0 -1.078421 0.000063 -0.643932 6 6 0 0.040207 -0.000930 -3.740931 7 1 0 0.042483 -0.001974 -4.830063 8 8 0 -1.177854 -0.001675 -3.226582 9 8 0 1.117664 0.000571 -3.095385 10 1 0 -1.213857 -0.000864 -2.192519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090414 0.000000 3 O 1.321989 2.016768 0.000000 4 H 2.034787 2.976352 1.100000 0.000000 5 O 1.256042 2.042290 2.297925 2.508808 0.000000 6 C 3.741148 4.831513 3.430295 2.434996 3.292831 7 H 4.830250 5.920630 4.468462 3.425429 4.333604 8 O 3.434847 4.474795 3.614522 2.898406 2.584563 9 O 3.290985 4.332446 2.578792 1.481580 3.291263 10 H 2.506110 3.500157 2.950765 2.513743 1.554498 6 7 8 9 10 6 C 0.000000 7 H 1.089134 0.000000 8 O 1.322206 2.015037 0.000000 9 O 1.256044 2.040865 2.299265 0.000000 10 H 1.992550 2.921477 1.034690 2.500232 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866926 0.143230 -0.000106 2 1 0 -2.954944 0.215471 -0.000373 3 8 0 -1.430160 -1.104524 -0.000531 4 1 0 -0.333863 -1.194707 -0.000069 5 8 0 -1.152962 1.176620 0.000605 6 6 0 1.863123 -0.144728 -0.000137 7 1 0 2.949711 -0.219155 -0.000915 8 8 0 1.430601 1.104732 -0.000455 9 8 0 1.147612 -1.177051 0.000717 10 1 0 0.401195 1.209164 0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8195462 2.4168890 1.7076805 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A 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 235.3803168133 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=2902937. SCF Done: E(RB3LYP) = -379.407066857 A.U. after 9 cycles Convg = 0.2967D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104680 0.000010411 -0.000000939 2 1 0.000104894 -0.000001569 -0.000000549 3 8 0.000401880 -0.000000478 -0.025181502 4 1 -0.000398205 0.000008466 0.025181088 5 8 -0.000004028 -0.000007720 0.000004472 6 6 0.000001398 -0.000022624 -0.000008079 7 1 0.000001598 0.000015272 0.000000367 8 8 -0.000001880 0.000007213 -0.000006036 9 8 0.000002029 -0.000008789 0.000002584 10 1 -0.000003007 -0.000000182 0.000008594 ------------------------------------------------------------------- Cartesian Forces: Max 0.025181502 RMS 0.006502663 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 H 1 -0.000001( 1) 3 O 1 0.000004( 2) 2 0.000002( 10) 4 H 3 -0.025184( 3) 1 -0.000002( 11) 2 -0.000003( 18) 0 5 O 1 0.000002( 4) 3 0.000003( 12) 4 0.000028( 19) 0 6 C 5 0.000002( 5) 1 -0.000006( 13) 3 0.000042( 20) 0 7 H 6 0.000000( 6) 5 0.000003( 14) 1 0.000011( 21) 0 8 O 6 0.000005( 7) 5 0.000004( 15) 1 0.000013( 22) 0 9 O 6 0.000003( 8) 5 -0.000003( 16) 1 0.000020( 23) 0 10 H 8 0.000009( 9) 6 0.000005( 17) 5 0.000000( 24) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.025184235 RMS 0.005140725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 34 on scan point 11 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 5 6 4 8 9 12 13 DE= -3.50D-08 DEPred=-1.61D-07 R= 2.17D-01 Trust test= 2.17D-01 RLast= 2.97D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 1 0 Eigenvalues --- 0.00350 0.00826 0.02276 0.03258 0.08071 Eigenvalues --- 0.09007 0.13035 0.18885 0.22472 0.24971 Eigenvalues --- 0.26446 0.32027 0.34835 0.34935 0.37216 Eigenvalues --- 0.38373 0.56199 0.57335 0.66368 0.78793 Eigenvalues --- 0.81560 0.92520 1.661491000.00000 RFO step: Lambda=-3.84130892D-08 EMin= 3.50131448D-03 Skip linear search -- no minimum in search direction. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.06058 0.00000 0.00000 0.00000 0.00000 2.06058 B2 2.49820 0.00000 0.00000 0.00001 0.00001 2.49821 B4 2.37357 0.00000 0.00000 0.00000 0.00000 2.37357 B5 6.22255 0.00000 0.00000 0.00000 0.00000 6.22254 B6 2.05817 0.00000 0.00000 0.00000 0.00000 2.05817 B7 2.49861 0.00001 0.00000 0.00000 0.00000 2.49860 B8 2.37358 0.00000 0.00000 0.00000 0.00000 2.37358 B9 1.95528 0.00001 0.00000 -0.00001 -0.00001 1.95527 A1 1.97381 0.00000 0.00000 0.00000 0.00000 1.97381 A2 1.98959 0.00000 0.00000 0.00000 0.00000 1.98958 A3 2.20029 0.00000 0.00000 0.00001 0.00001 2.20030 A4 1.76247 -0.00001 0.00000 -0.00001 -0.00001 1.76246 A5 2.79707 0.00000 0.00000 -0.00001 -0.00001 2.79706 A6 0.82463 0.00000 0.00000 0.00000 0.00000 0.82462 A7 1.37763 0.00000 0.00000 0.00002 0.00002 1.37764 A8 2.00515 0.00001 0.00000 0.00002 0.00002 2.00518 D1 -3.14139 0.00000 0.00000 0.00005 0.00005 -3.14135 D2 0.00014 0.00003 0.00000 0.00012 0.00012 0.00026 D3 0.00035 0.00004 0.00000 -0.00046 -0.00046 -0.00010 D4 -3.14370 0.00001 0.00000 0.00156 0.00156 -3.14214 D5 3.14044 0.00001 0.00000 0.00106 0.00106 3.14149 D6 -0.00127 0.00002 0.00000 0.00118 0.00118 -0.00009 D7 0.00019 0.00000 0.00000 -0.00012 -0.00012 0.00007 B3 2.07870 -0.02518 0.00000 0.00000 0.00000 2.07870 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.920654D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0904 -DE/DX = 0.0 ! ! B2 1.322 -DE/DX = 0.0 ! ! B4 1.256 -DE/DX = 0.0 ! ! B5 3.2928 -DE/DX = 0.0 ! ! B6 1.0891 -DE/DX = 0.0 ! ! B7 1.3222 -DE/DX = 0.0 ! ! B8 1.256 -DE/DX = 0.0 ! ! B9 1.0347 -DE/DX = 0.0 ! ! A1 113.0909 -DE/DX = 0.0 ! ! A2 113.9948 -DE/DX = 0.0 ! ! A3 126.0674 -DE/DX = 0.0 ! ! A4 100.9821 -DE/DX = 0.0 ! ! A5 160.2601 -DE/DX = 0.0 ! ! A6 47.2476 -DE/DX = 0.0 ! ! A7 78.9321 -DE/DX = 0.0 ! ! A8 114.8869 -DE/DX = 0.0 ! ! D1 -179.9886 -DE/DX = 0.0 ! ! D2 0.0079 -DE/DX = 0.0 ! ! D3 0.0203 -DE/DX = 0.0 ! ! D4 -180.1208 -DE/DX = 0.0 ! ! D5 179.9338 -DE/DX = 0.0 ! ! D6 -0.0727 -DE/DX = 0.0 ! ! D7 0.0111 -DE/DX = 0.0 ! ! B3 1.1 -DE/DX = -0.0252 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -379.39846-379.40225-379.40508-379.40708-379.40838 B1 1.08901 1.08913 1.08927 1.08939 1.08954 B2 1.33723 1.33653 1.33580 1.33493 1.33371 B4 1.24441 1.24509 1.24580 1.24658 1.24752 B5 3.34729 3.34475 3.34179 3.33828 3.33440 B6 1.09053 1.09045 1.09034 1.09024 1.09012 B7 1.33833 1.33741 1.33630 1.33517 1.33388 B8 1.24443 1.24510 1.24581 1.24660 1.24750 B9 1.01137 1.01249 1.01362 1.01491 1.01649 A1 111.60573 111.67240 111.76306 111.85635 111.97029 A2 115.71359 115.39947 115.09197 114.80121 114.55719 A3 125.96993 125.97801 125.98678 125.98953 126.00041 A4 103.56956 103.41380 103.25002 103.04259 102.81223 A5 160.99326 160.93417 160.83469 160.73178 160.65889 A6 49.42301 49.27796 49.09542 48.91065 48.72443 A7 76.37741 76.54885 76.77241 76.99977 77.22498 A8 113.45964 113.55252 113.66518 113.79836 113.91685 D1 -179.98435-180.00449-179.99078-179.98877-179.98109 D2 0.00843 -0.00725 0.02190 -0.01055 0.01239 D3 0.03655 0.03418 -0.11564 0.02009 -0.03244 D4 -180.17524-180.18524-179.64109-180.03040-179.96673 D5 179.97508 179.98883 180.15002 179.99733 180.05306 D6 -0.06933 -0.04277 0.19307 -0.00146 0.05606 D7 0.02167 0.01769 -0.04332 -0.00058 -0.00588 B3 0.90000 0.92000 0.94000 0.96000 0.98000 6 7 8 9 10 Eigenvalues -- -379.40910-379.40933-379.40916-379.40868-379.40796 B1 1.08968 1.08983 1.08997 1.09013 1.09028 B2 1.33257 1.33093 1.32895 1.32694 1.32464 B4 1.24853 1.24969 1.25103 1.25245 1.25407 B5 3.32901 3.32300 3.31737 3.30991 3.30166 B6 1.09000 1.08986 1.08969 1.08952 1.08933 B7 1.33233 1.33071 1.32895 1.32698 1.32478 B8 1.24849 1.24966 1.25102 1.25244 1.25406 B9 1.01826 1.02041 1.02322 1.02605 1.02951 A1 112.09211 112.24149 112.41510 112.60251 112.82004 A2 114.35185 114.15501 114.05726 113.95601 113.92489 A3 126.03385 126.03483 126.03490 126.04479 126.05573 A4 102.60018 102.33679 102.00816 101.68040 101.33793 A5 160.57102 160.49203 160.45757 160.38953 160.33372 A6 48.51286 48.29668 48.08040 47.83722 47.57456 A7 77.48025 77.74328 77.98477 78.27306 78.57539 A8 114.05564 114.20115 114.34009 114.50717 114.68130 D1 -179.95503-179.96545-179.98612-179.98348-179.97178 D2 0.02735 0.02420 0.01375 0.01479 0.02707 D3 -0.03476 -0.03264 -0.02624 -0.01964 -0.02246 D4 -180.05045-180.17248-179.82827-179.92945-179.90947 D5 180.10858 180.12963 179.97298 179.97178 179.94564 D6 0.03691 0.04018 0.02244 0.00315 -0.00542 D7 0.02192 0.02960 -0.02249 -0.01184 -0.01499 B3 1.00000 1.02000 1.04000 1.06000 1.08000 11 Eigenvalues -- -379.40707 B1 1.09041 B2 1.32199 B4 1.25604 B5 3.29283 B6 1.08913 B7 1.32221 B8 1.25604 B9 1.03469 A1 113.09085 A2 113.99484 A3 126.06744 A4 100.98212 A5 160.26013 A6 47.24759 A7 78.93210 A8 114.88688 D1 -179.98857 D2 0.00786 D3 0.02026 D4 -180.12080 D5 179.93376 D6 -0.07268 D7 0.01110 B3 1.10000 --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 2 2 H 1 1.090414( 1) 3 3 O 1 1.321989( 2) 2 113.091( 10) 4 4 H 3 1.100000( 3) 1 113.995( 11) 2 -179.989( 18) 0 5 5 O 1 1.256042( 4) 3 126.067( 12) 4 0.008( 19) 0 6 6 C 5 3.292831( 5) 1 100.982( 13) 3 0.020( 20) 0 7 7 H 6 1.089134( 6) 5 160.260( 14) 1 -180.121( 21) 0 8 8 O 6 1.322206( 7) 5 47.248( 15) 1 179.934( 22) 0 9 9 O 6 1.256044( 8) 5 78.932( 16) 1 -0.073( 23) 0 10 10 H 8 1.034690( 9) 6 114.887( 17) 5 0.011( 24) 0 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090414 3 8 0 1.216076 0.000000 -0.518471 4 1 0 1.233431 0.000200 -1.618334 5 8 0 -1.078421 0.000063 -0.643932 6 6 0 0.040207 -0.000930 -3.740931 7 1 0 0.042483 -0.001974 -4.830063 8 8 0 -1.177854 -0.001675 -3.226582 9 8 0 1.117664 0.000571 -3.095385 10 1 0 -1.213857 -0.000864 -2.192519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090414 0.000000 3 O 1.321989 2.016768 0.000000 4 H 2.034787 2.976352 1.100000 0.000000 5 O 1.256042 2.042290 2.297925 2.508808 0.000000 6 C 3.741148 4.831513 3.430295 2.434996 3.292831 7 H 4.830250 5.920630 4.468462 3.425429 4.333604 8 O 3.434847 4.474795 3.614522 2.898406 2.584563 9 O 3.290985 4.332446 2.578792 1.481580 3.291263 10 H 2.506110 3.500157 2.950765 2.513743 1.554498 6 7 8 9 10 6 C 0.000000 7 H 1.089134 0.000000 8 O 1.322206 2.015037 0.000000 9 O 1.256044 2.040865 2.299265 0.000000 10 H 1.992550 2.921477 1.034690 2.500232 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866926 0.143230 -0.000106 2 1 0 -2.954944 0.215471 -0.000373 3 8 0 -1.430160 -1.104524 -0.000531 4 1 0 -0.333863 -1.194707 -0.000069 5 8 0 -1.152962 1.176620 0.000605 6 6 0 1.863123 -0.144728 -0.000137 7 1 0 2.949711 -0.219155 -0.000915 8 8 0 1.430601 1.104732 -0.000455 9 8 0 1.147612 -1.177051 0.000717 10 1 0 0.401195 1.209164 0.000119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8195462 2.4168890 1.7076805 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21145 -19.19933 -19.19262 -19.17795 -10.36646 Alpha occ. eigenvalues -- -10.35280 -1.14711 -1.12426 -1.06169 -1.03679 Alpha occ. eigenvalues -- -0.70267 -0.65829 -0.58660 -0.53752 -0.51188 Alpha occ. eigenvalues -- -0.49027 -0.47404 -0.45809 -0.42979 -0.37294 Alpha occ. eigenvalues -- -0.35034 -0.33122 -0.32315 -0.30861 Alpha virt. eigenvalues -- -0.04554 -0.03098 0.09792 0.12031 0.13830 Alpha virt. eigenvalues -- 0.15970 0.23530 0.26265 0.27724 0.34368 Alpha virt. eigenvalues -- 0.48284 0.50369 0.50624 0.56205 0.59027 Alpha virt. eigenvalues -- 0.65135 0.68315 0.71789 0.76075 0.76955 Alpha virt. eigenvalues -- 0.85021 0.85229 0.85837 0.90219 0.94623 Alpha virt. eigenvalues -- 0.95870 1.01393 1.02139 1.12543 1.14311 Alpha virt. eigenvalues -- 1.26585 1.29750 1.31554 1.50436 1.63056 Alpha virt. eigenvalues -- 1.66263 1.76948 1.97212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.652381 0.379645 0.232452 -0.016957 0.361277 0.002140 2 H 0.379645 0.585767 -0.080459 0.003271 -0.065772 0.000026 3 O 0.232452 -0.080459 8.343440 0.177373 -0.086116 0.002292 4 H -0.016957 0.003271 0.177373 0.303762 0.003216 -0.009808 5 O 0.361277 -0.065772 -0.086116 0.003216 8.221775 0.002708 6 C 0.002140 0.000026 0.002292 -0.009808 0.002708 4.640324 7 H 0.000026 -0.000001 -0.000105 0.001136 -0.000091 0.382586 8 O 0.001971 -0.000103 0.000379 -0.000576 -0.045587 0.241437 9 O 0.003025 -0.000112 -0.049715 0.096006 -0.001325 0.353956 10 H -0.009206 0.001179 -0.000766 0.002265 0.098655 -0.017797 7 8 9 10 1 C 0.000026 0.001971 0.003025 -0.009206 2 H -0.000001 -0.000103 -0.000112 0.001179 3 O -0.000105 0.000379 -0.049715 -0.000766 4 H 0.001136 -0.000576 0.096006 0.002265 5 O -0.000091 -0.045587 -0.001325 0.098655 6 C 0.382586 0.241437 0.353956 -0.017797 7 H 0.568397 -0.077938 -0.064111 0.002995 8 O -0.077938 8.304384 -0.084038 0.183769 9 O -0.064111 -0.084038 8.225896 0.003260 10 H 0.002995 0.183769 0.003260 0.300952 Mulliken atomic charges: 1 1 C 0.393247 2 H 0.176559 3 O -0.538773 4 H 0.440311 5 O -0.488738 6 C 0.402135 7 H 0.187106 8 O -0.523699 9 O -0.482841 10 H 0.434693 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.569806 3 O -0.098462 5 O -0.488738 6 C 0.589241 8 O -0.089006 9 O -0.482841 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 642.8208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 0.0050 Z= -0.0015 Tot= 0.4327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4658 YY= -43.3051 ZZ= -33.6601 XY= -1.8109 XZ= -0.0013 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3445 YY= -8.4947 ZZ= 1.1502 XY= -1.8109 XZ= -0.0013 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7772 YYY= 0.2248 ZZZ= 0.0011 XYY= 0.5988 XXY= -0.0436 XXZ= -0.0051 XZZ= 0.2101 YZZ= 0.0356 YYZ= -0.0010 XYZ= 0.0117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.9528 YYYY= -225.2150 ZZZZ= -25.8747 XXXY= -19.7496 XXXZ= -0.0113 YYYX= 2.9116 YYYZ= 0.0009 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -151.3838 XXZZ= -91.2653 YYZZ= -39.8840 XXYZ= 0.0007 YYXZ= -0.0005 ZZXY= -0.0683 N-N= 2.353803168133D+02 E-N=-1.362886736145D+03 KE= 3.772040034614D+02 This type of calculation cannot be archived. YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 8 minutes 18.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jul 27 11:09:57 2026.