Entering Link 1 = C:\G09W\l1.exe PID= 3328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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: EM64W-G09RevC.01 23-Sep-2011 20-Mar-2013 ****************************************** %nosave %chk=E:\3rdyearcomplab\Module3\MA\MA\MAopt.chk ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- MSopt ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.82787 -0.72725 -0.02239 C 0.49983 -0.80204 0.0314 O -0.28718 -3.12232 -0.23334 H -1.41356 0.1682 -0.02823 H 1.18078 0.02207 0.07689 C -1.36139 -2.16327 -0.07443 O -2.53562 -2.51166 0.00362 C 0.87144 -2.28903 0.01604 O 1.98907 -2.76653 0.18695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 estimate D2E/DX2 ! ! R2 R(1,4) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.5328 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,8) 1.5328 estimate D2E/DX2 ! ! R6 R(3,6) 1.4488 estimate D2E/DX2 ! ! R7 R(3,8) 1.4488 estimate D2E/DX2 ! ! R8 R(6,7) 1.2273 estimate D2E/DX2 ! ! R9 R(8,9) 1.2273 estimate D2E/DX2 ! ! A1 A(2,1,4) 126.3924 estimate D2E/DX2 ! ! A2 A(2,1,6) 107.2152 estimate D2E/DX2 ! ! A3 A(4,1,6) 126.3924 estimate D2E/DX2 ! ! A4 A(1,2,5) 126.3924 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.2152 estimate D2E/DX2 ! ! A6 A(5,2,8) 126.3924 estimate D2E/DX2 ! ! A7 A(6,3,8) 101.1473 estimate D2E/DX2 ! ! A8 A(1,6,3) 111.4582 estimate D2E/DX2 ! ! A9 A(1,6,7) 126.6411 estimate D2E/DX2 ! ! A10 A(3,6,7) 121.9007 estimate D2E/DX2 ! ! A11 A(2,8,3) 111.4582 estimate D2E/DX2 ! ! A12 A(2,8,9) 126.6411 estimate D2E/DX2 ! ! A13 A(3,8,9) 121.9007 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,3) -7.8256 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 172.1743 estimate D2E/DX2 ! ! D7 D(4,1,6,3) 172.1744 estimate D2E/DX2 ! ! D8 D(4,1,6,7) -7.8257 estimate D2E/DX2 ! ! D9 D(1,2,8,3) 7.8256 estimate D2E/DX2 ! ! D10 D(1,2,8,9) -172.1743 estimate D2E/DX2 ! ! D11 D(5,2,8,3) -172.1744 estimate D2E/DX2 ! ! D12 D(5,2,8,9) 7.8257 estimate D2E/DX2 ! ! D13 D(8,3,6,1) 11.8171 estimate D2E/DX2 ! ! D14 D(8,3,6,7) -168.1828 estimate D2E/DX2 ! ! D15 D(6,3,8,2) -11.8171 estimate D2E/DX2 ! ! D16 D(6,3,8,9) 168.1828 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827867 -0.727251 -0.022394 2 6 0 0.499831 -0.802036 0.031401 3 8 0 -0.287182 -3.122322 -0.233344 4 1 0 -1.413563 0.168197 -0.028228 5 1 0 1.180777 0.022065 0.076889 6 6 0 -1.361387 -2.163266 -0.074434 7 8 0 -2.535624 -2.511665 0.003620 8 6 0 0.871438 -2.289034 0.016035 9 8 0 1.989067 -2.766528 0.186950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330890 0.000000 3 O 2.464388 2.464388 0.000000 4 H 1.070000 2.146155 3.484009 0.000000 5 H 2.146155 1.070000 3.484009 2.600577 0.000000 6 C 1.532805 2.308307 1.448778 2.332504 3.355767 7 O 2.470070 3.483904 2.341911 2.905460 4.498533 8 C 2.308307 1.532805 1.448778 3.355767 2.332504 9 O 3.483904 2.470070 2.341911 4.498533 2.905460 6 7 8 9 6 C 0.000000 7 O 1.227317 0.000000 8 C 2.238193 3.414351 0.000000 9 O 3.414351 4.535570 1.227317 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389020 1.235754 0.665445 2 6 0 0.389020 1.235754 -0.665445 3 8 0 -0.519419 -0.956307 0.000000 4 1 0 0.656223 2.054580 1.300289 5 1 0 0.656223 2.054580 -1.300289 6 6 0 -0.065191 -0.156146 1.119097 7 8 0 -0.065191 -0.588375 2.267785 8 6 0 -0.065191 -0.156146 -1.119097 9 8 0 -0.065191 -0.588375 -2.267785 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2925805 2.4100034 1.7557884 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.6140628275 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 58 51 NBsUse= 109 1.00D-06 NBFU= 58 51 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') (A") Virtual (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state 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=19032776. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.272901811 A.U. after 14 cycles Convg = 0.4853D-08 -V/T = 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23804 -19.18317 -19.18317 -10.36336 -10.36334 Alpha occ. eigenvalues -- -10.26400 -10.26309 -1.12738 -1.07269 -1.03538 Alpha occ. eigenvalues -- -0.86017 -0.68999 -0.62191 -0.61689 -0.51951 Alpha occ. eigenvalues -- -0.49280 -0.49098 -0.46572 -0.44529 -0.43694 Alpha occ. eigenvalues -- -0.41482 -0.34810 -0.33010 -0.32218 -0.29770 Alpha virt. eigenvalues -- -0.11434 -0.00524 0.03823 0.07511 0.10604 Alpha virt. eigenvalues -- 0.11558 0.16142 0.19075 0.26914 0.27998 Alpha virt. eigenvalues -- 0.34609 0.39018 0.46845 0.47150 0.51044 Alpha virt. eigenvalues -- 0.55408 0.56118 0.57099 0.58921 0.60333 Alpha virt. eigenvalues -- 0.63735 0.64526 0.74770 0.75122 0.80307 Alpha virt. eigenvalues -- 0.80643 0.84733 0.89572 0.91908 0.93099 Alpha virt. eigenvalues -- 0.95858 0.97409 1.01238 1.04712 1.05500 Alpha virt. eigenvalues -- 1.09466 1.12213 1.26098 1.32666 1.33829 Alpha virt. eigenvalues -- 1.36318 1.41347 1.43294 1.48866 1.50329 Alpha virt. eigenvalues -- 1.56395 1.67616 1.69947 1.72097 1.74116 Alpha virt. eigenvalues -- 1.75395 1.77217 1.79226 1.80956 1.85919 Alpha virt. eigenvalues -- 1.89724 1.94025 1.96295 2.03565 2.07765 Alpha virt. eigenvalues -- 2.22154 2.23008 2.27183 2.27646 2.40418 Alpha virt. eigenvalues -- 2.49950 2.54877 2.58466 2.58865 2.59529 Alpha virt. eigenvalues -- 2.67560 2.70078 2.84899 2.91149 2.94327 Alpha virt. eigenvalues -- 3.02966 3.14345 3.88556 3.95644 4.03813 Alpha virt. eigenvalues -- 4.21611 4.30331 4.37772 4.70925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212496 0.439370 -0.074686 0.365761 -0.034193 0.326494 2 C 0.439370 5.212496 -0.074686 -0.034193 0.365761 -0.031111 3 O -0.074686 -0.074686 8.316151 0.001388 0.001388 0.201626 4 H 0.365761 -0.034193 0.001388 0.493333 -0.001782 -0.024253 5 H -0.034193 0.365761 0.001388 -0.001782 0.493333 0.004019 6 C 0.326494 -0.031111 0.201626 -0.024253 0.004019 4.386901 7 O -0.064766 0.004750 -0.054739 -0.000993 -0.000046 0.571012 8 C -0.031111 0.326494 0.201626 0.004019 -0.024253 -0.037407 9 O 0.004750 -0.064766 -0.054739 -0.000046 -0.000993 -0.000436 7 8 9 1 C -0.064766 -0.031111 0.004750 2 C 0.004750 0.326494 -0.064766 3 O -0.054739 0.201626 -0.054739 4 H -0.000993 0.004019 -0.000046 5 H -0.000046 -0.024253 -0.000993 6 C 0.571012 -0.037407 -0.000436 7 O 7.969381 -0.000436 -0.000022 8 C -0.000436 4.386901 0.571012 9 O -0.000022 0.571012 7.969381 Mulliken atomic charges: 1 1 C -0.144115 2 C -0.144115 3 O -0.463331 4 H 0.196766 5 H 0.196766 6 C 0.603155 7 O -0.424141 8 C 0.603155 9 O -0.424141 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052651 2 C 0.052651 3 O -0.463331 6 C 0.603155 7 O -0.424141 8 C 0.603155 9 O -0.424141 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 627.8601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1007 Y= 4.1644 Z= 0.0000 Tot= 4.3074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9847 YY= -35.1120 ZZ= -47.6918 XY= 0.5940 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9448 YY= 4.8175 ZZ= -7.7623 XY= 0.5940 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9808 YYY= 5.0088 ZZZ= 0.0000 XYY= 4.2812 XXY= -2.1385 XXZ= 0.0000 XZZ= 0.7186 YZZ= 10.9560 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.3769 YYYY= -190.5127 ZZZZ= -554.9789 XXXY= -30.3642 XXXZ= 0.0000 YYYX= -21.2370 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.9242 XXZZ= -84.8241 YYZZ= -109.1177 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.6757 N-N= 2.686140628275D+02 E-N=-1.424465484707D+03 KE= 3.754979056985D+02 Symmetry A' KE= 2.244255440193D+02 Symmetry A" KE= 1.510723616792D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007409210 -0.034126246 -0.001971409 2 6 -0.011005264 -0.033089012 -0.002717522 3 8 0.002983194 0.067515901 0.020232610 4 1 -0.012471334 0.002147279 0.001015898 5 1 0.012510636 0.000740118 0.002028111 6 6 -0.049197826 -0.013426654 -0.004434352 7 8 0.050216825 0.011791391 -0.004829824 8 6 0.047578674 -0.018877792 -0.000513187 9 8 -0.048024115 0.017325016 -0.008810326 ------------------------------------------------------------------- Cartesian Forces: Max 0.067515901 RMS 0.026073040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051699502 RMS 0.017514136 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00530 0.00548 0.00809 0.01360 0.01517 Eigenvalues --- 0.02074 0.16000 0.16000 0.22615 0.24612 Eigenvalues --- 0.25000 0.25000 0.28202 0.29070 0.36974 Eigenvalues --- 0.37230 0.37230 0.37314 0.56933 0.92213 Eigenvalues --- 0.92213 RFO step: Lambda=-2.73124976D-02 EMin= 5.30457807D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05423548 RMS(Int)= 0.00303276 Iteration 2 RMS(Cart)= 0.00312779 RMS(Int)= 0.00139975 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00139974 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139974 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51502 0.01066 0.00000 0.01881 0.01855 2.53357 R2 2.02201 0.00862 0.00000 0.02157 0.02157 2.04357 R3 2.89658 -0.02860 0.00000 -0.08872 -0.08881 2.80778 R4 2.02201 0.00862 0.00000 0.02157 0.02157 2.04357 R5 2.89658 -0.02860 0.00000 -0.08872 -0.08881 2.80778 R6 2.73779 -0.02861 0.00000 -0.07144 -0.07123 2.66656 R7 2.73779 -0.02861 0.00000 -0.07144 -0.07123 2.66656 R8 2.31929 -0.05170 0.00000 -0.05445 -0.05445 2.26484 R9 2.31929 -0.05170 0.00000 -0.05445 -0.05445 2.26484 A1 2.20596 0.00752 0.00000 0.03802 0.03880 2.24476 A2 1.87126 0.00357 0.00000 0.02331 0.02175 1.89301 A3 2.20596 -0.01109 0.00000 -0.06132 -0.06055 2.14542 A4 2.20596 0.00752 0.00000 0.03802 0.03880 2.24476 A5 1.87126 0.00357 0.00000 0.02331 0.02175 1.89301 A6 2.20596 -0.01109 0.00000 -0.06132 -0.06055 2.14542 A7 1.76535 0.03317 0.00000 0.11827 0.11783 1.88319 A8 1.94531 -0.01968 0.00000 -0.06936 -0.07085 1.87447 A9 2.21030 0.01344 0.00000 0.04767 0.04753 2.25784 A10 2.12757 0.00624 0.00000 0.02169 0.02181 2.14937 A11 1.94531 -0.01968 0.00000 -0.06936 -0.07085 1.87447 A12 2.21030 0.01344 0.00000 0.04767 0.04753 2.25784 A13 2.12757 0.00624 0.00000 0.02169 0.02181 2.14937 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00119 0.00000 0.00242 0.00072 -3.14087 D3 3.14159 -0.00119 0.00000 -0.00242 -0.00072 3.14087 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.13658 0.00426 0.00000 0.07388 0.07090 -0.06568 D6 3.00501 0.00173 0.00000 0.01477 0.01242 3.01743 D7 3.00501 0.00308 0.00000 0.07146 0.07023 3.07524 D8 -0.13658 0.00054 0.00000 0.01235 0.01175 -0.12484 D9 0.13658 -0.00426 0.00000 -0.07388 -0.07090 0.06568 D10 -3.00501 -0.00173 0.00000 -0.01477 -0.01242 -3.01743 D11 -3.00501 -0.00308 0.00000 -0.07146 -0.07023 -3.07524 D12 0.13658 -0.00054 0.00000 -0.01235 -0.01175 0.12484 D13 0.20625 -0.00250 0.00000 -0.09893 -0.10026 0.10599 D14 -2.93534 -0.00011 0.00000 -0.04306 -0.04626 -2.98160 D15 -0.20625 0.00250 0.00000 0.09893 0.10026 -0.10599 D16 2.93534 0.00011 0.00000 0.04306 0.04626 2.98160 Item Value Threshold Converged? Maximum Force 0.051700 0.000450 NO RMS Force 0.017514 0.000300 NO Maximum Displacement 0.186510 0.001800 NO RMS Displacement 0.054607 0.001200 NO Predicted change in Energy=-1.524964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834467 -0.757839 -0.023472 2 6 0 0.503025 -0.833176 0.030720 3 8 0 -0.284872 -3.023626 -0.153148 4 1 0 -1.461269 0.123392 -0.025461 5 1 0 1.222780 -0.027793 0.083291 6 6 0 -1.381318 -2.137954 -0.085688 7 8 0 -2.519962 -2.507697 -0.029239 8 6 0 0.894922 -2.266168 0.006540 9 8 0 1.976650 -2.760978 0.152953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340708 0.000000 3 O 2.335093 2.335093 0.000000 4 H 1.081412 2.185550 3.362132 0.000000 5 H 2.185550 1.081412 3.362132 2.690502 0.000000 6 C 1.485811 2.294939 1.411084 2.263561 3.355989 7 O 2.429595 3.456309 2.297208 2.836102 4.491181 8 C 2.294939 1.485811 1.411084 3.355989 2.263561 9 O 3.456309 2.429595 2.297208 4.491181 2.836102 6 7 8 9 6 C 0.000000 7 O 1.198502 0.000000 8 C 2.281713 3.423602 0.000000 9 O 3.423602 4.507423 1.198502 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300760 1.214111 0.670354 2 6 0 0.300760 1.214111 -0.670354 3 8 0 -0.361090 -0.922531 0.000000 4 1 0 0.518103 2.030645 1.345251 5 1 0 0.518103 2.030645 -1.345251 6 6 0 -0.062736 -0.147554 1.140856 7 8 0 -0.062736 -0.592483 2.253712 8 6 0 -0.062736 -0.147554 -1.140856 9 8 0 -0.062736 -0.592483 -2.253712 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8390299 2.4222394 1.7949148 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.4532611085 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 58 51 NBsUse= 109 1.00D-06 NBFU= 58 51 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') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") 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=19032776. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.288047010 A.U. after 15 cycles Convg = 0.2441D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007876065 0.001645649 -0.001978267 2 6 -0.007456548 0.002509290 -0.002599510 3 8 0.000323171 0.008732413 0.004163614 4 1 -0.001645648 -0.000435637 0.001104108 5 1 0.001491994 -0.000612371 0.001231239 6 6 0.004143019 -0.005257728 0.003218255 7 8 0.003320556 -0.001098935 -0.003864506 8 6 -0.004952328 -0.004745414 0.002849732 9 8 -0.003100281 -0.000737268 -0.004124664 ------------------------------------------------------------------- Cartesian Forces: Max 0.008732413 RMS 0.003867742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009383383 RMS 0.002861985 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.51D-02 DEPred=-1.52D-02 R= 9.93D-01 SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0336D+00 Trust test= 9.93D-01 RLast= 3.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00528 0.00551 0.00831 0.01431 0.01573 Eigenvalues --- 0.02160 0.15847 0.16000 0.22683 0.24323 Eigenvalues --- 0.24949 0.26097 0.28305 0.30960 0.33712 Eigenvalues --- 0.37230 0.37307 0.37554 0.57505 0.90512 Eigenvalues --- 0.92213 RFO step: Lambda=-3.88855861D-03 EMin= 5.27912850D-03 Quartic linear search produced a step of 0.07444. Iteration 1 RMS(Cart)= 0.06492510 RMS(Int)= 0.01694081 Iteration 2 RMS(Cart)= 0.01310660 RMS(Int)= 0.00357786 Iteration 3 RMS(Cart)= 0.00025547 RMS(Int)= 0.00356498 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00356498 ClnCor: largest displacement from symmetrization is 7.70D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53357 -0.00564 0.00138 -0.00883 -0.00820 2.52537 R2 2.04357 0.00060 0.00161 0.00239 0.00399 2.04757 R3 2.80778 0.00159 -0.00661 0.00354 -0.00331 2.80447 R4 2.04357 0.00060 0.00161 0.00239 0.00399 2.04757 R5 2.80778 0.00159 -0.00661 0.00354 -0.00331 2.80447 R6 2.66656 -0.00938 -0.00530 -0.02889 -0.03357 2.63299 R7 2.66656 -0.00938 -0.00530 -0.02889 -0.03357 2.63299 R8 2.26484 -0.00300 -0.00405 -0.00554 -0.00960 2.25525 R9 2.26484 -0.00300 -0.00405 -0.00554 -0.00960 2.25525 A1 2.24476 0.00237 0.00289 0.01434 0.01632 2.26108 A2 1.89301 -0.00161 0.00162 -0.00637 -0.00293 1.89007 A3 2.14542 -0.00076 -0.00451 -0.00797 -0.01338 2.13203 A4 2.24476 0.00237 0.00289 0.01434 0.01632 2.26108 A5 1.89301 -0.00161 0.00162 -0.00637 -0.00293 1.89007 A6 2.14542 -0.00076 -0.00451 -0.00797 -0.01338 2.13203 A7 1.88319 0.00124 0.00877 0.00395 0.01844 1.90162 A8 1.87447 0.00103 -0.00527 0.00462 -0.00555 1.86892 A9 2.25784 0.00217 0.00354 0.01518 0.00886 2.26669 A10 2.14937 -0.00311 0.00162 -0.00745 -0.01528 2.13409 A11 1.87447 0.00103 -0.00527 0.00462 -0.00555 1.86892 A12 2.25784 0.00217 0.00354 0.01518 0.00886 2.26669 A13 2.14937 -0.00311 0.00162 -0.00745 -0.01528 2.13409 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14087 0.00018 0.00005 -0.00304 -0.00261 3.13970 D3 3.14087 -0.00018 -0.00005 0.00304 0.00261 -3.13970 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.06568 0.00042 0.00528 0.00231 0.00820 -0.05748 D6 3.01743 0.00217 0.00092 0.24125 0.24278 -3.02298 D7 3.07524 0.00025 0.00523 0.00515 0.01059 3.08583 D8 -0.12484 0.00200 0.00087 0.24409 0.24517 0.12033 D9 0.06568 -0.00042 -0.00528 -0.00231 -0.00820 0.05748 D10 -3.01743 -0.00217 -0.00092 -0.24125 -0.24278 3.02298 D11 -3.07524 -0.00025 -0.00523 -0.00515 -0.01059 -3.08583 D12 0.12484 -0.00200 -0.00087 -0.24409 -0.24517 -0.12033 D13 0.10599 -0.00053 -0.00746 -0.00323 -0.01197 0.09402 D14 -2.98160 -0.00235 -0.00344 -0.22475 -0.22567 3.07591 D15 -0.10599 0.00053 0.00746 0.00323 0.01197 -0.09402 D16 2.98160 0.00235 0.00344 0.22475 0.22567 -3.07591 Item Value Threshold Converged? Maximum Force 0.009383 0.000450 NO RMS Force 0.002862 0.000300 NO Maximum Displacement 0.252119 0.001800 NO RMS Displacement 0.076478 0.001200 NO Predicted change in Energy=-2.771954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832831 -0.755558 -0.007003 2 6 0 0.500332 -0.830651 0.047013 3 8 0 -0.288603 -3.005331 -0.035641 4 1 0 -1.473877 0.117323 -0.041163 5 1 0 1.235852 -0.035308 0.068629 6 6 0 -1.377306 -2.136120 -0.012596 7 8 0 -2.498976 -2.515577 -0.161358 8 6 0 0.885260 -2.263563 0.079078 9 8 0 1.965636 -2.767056 0.019538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336369 0.000000 3 O 2.314840 2.314840 0.000000 4 H 1.083525 2.191787 3.340040 0.000000 5 H 2.191787 1.083525 3.340040 2.716244 0.000000 6 C 1.484060 2.287647 1.393317 2.255692 3.353893 7 O 2.428483 3.446483 2.267468 2.827974 4.489273 8 C 2.287647 1.484060 1.393317 3.353893 2.255692 9 O 3.446483 2.428483 2.267468 4.489273 2.827974 6 7 8 9 6 C 0.000000 7 O 1.193424 0.000000 8 C 2.268006 3.402113 0.000000 9 O 3.402113 4.475346 1.193424 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253146 1.226171 0.668184 2 6 0 -0.253146 1.226171 -0.668184 3 8 0 0.201273 -0.943049 0.000000 4 1 0 -0.451044 2.037866 1.358122 5 1 0 -0.451044 2.037866 -1.358122 6 6 0 0.083202 -0.142156 1.134003 7 8 0 0.083202 -0.596220 2.237673 8 6 0 0.083202 -0.142156 -1.134003 9 8 0 0.083202 -0.596220 -2.237673 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8903604 2.4581698 1.8133154 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.0639888135 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 58 51 NBsUse= 109 1.00D-06 NBFU= 58 51 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') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") 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=19032776. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.286863792 A.U. after 15 cycles Convg = 0.4783D-08 -V/T = 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455603 0.005765958 0.006977926 2 6 -0.000367541 0.005812323 0.006944574 3 8 -0.000770527 -0.004373334 0.012937284 4 1 0.000536163 -0.000659060 -0.000495889 5 1 -0.000564923 -0.000597039 -0.000540503 6 6 0.008869838 -0.000649218 -0.019447590 7 8 -0.009655610 -0.002260916 0.006489648 8 6 -0.007289234 0.000260976 -0.020102320 9 8 0.008786230 -0.003299691 0.007236870 ------------------------------------------------------------------- Cartesian Forces: Max 0.020102320 RMS 0.007573941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008984816 RMS 0.003661319 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.18D-03 DEPred=-2.77D-03 R=-4.27D-01 Trust test=-4.27D-01 RLast= 5.87D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.60720. Iteration 1 RMS(Cart)= 0.04673296 RMS(Int)= 0.00326587 Iteration 2 RMS(Cart)= 0.00305561 RMS(Int)= 0.00084591 Iteration 3 RMS(Cart)= 0.00000944 RMS(Int)= 0.00084587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084587 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52537 -0.00065 0.00498 0.00000 0.00516 2.53053 R2 2.04757 -0.00083 -0.00242 0.00000 -0.00242 2.04514 R3 2.80447 0.00494 0.00201 0.00000 0.00206 2.80653 R4 2.04757 -0.00083 -0.00242 0.00000 -0.00242 2.04514 R5 2.80447 0.00494 0.00201 0.00000 0.00206 2.80653 R6 2.63299 0.00163 0.02039 0.00000 0.02024 2.65323 R7 2.63299 0.00163 0.02039 0.00000 0.02024 2.65323 R8 2.25525 0.00898 0.00583 0.00000 0.00583 2.26107 R9 2.25525 0.00898 0.00583 0.00000 0.00583 2.26107 A1 2.26108 0.00021 -0.00991 0.00000 -0.00968 2.25140 A2 1.89007 -0.00047 0.00178 0.00000 0.00132 1.89140 A3 2.13203 0.00027 0.00813 0.00000 0.00836 2.14039 A4 2.26108 0.00021 -0.00991 0.00000 -0.00968 2.25140 A5 1.89007 -0.00047 0.00178 0.00000 0.00132 1.89140 A6 2.13203 0.00027 0.00813 0.00000 0.00836 2.14039 A7 1.90162 -0.00178 -0.01119 0.00000 -0.01256 1.88906 A8 1.86892 0.00171 0.00337 0.00000 0.00451 1.87343 A9 2.26669 -0.00059 -0.00538 0.00000 -0.00308 2.26362 A10 2.13409 0.00035 0.00928 0.00000 0.01155 2.14565 A11 1.86892 0.00171 0.00337 0.00000 0.00451 1.87343 A12 2.26669 -0.00059 -0.00538 0.00000 -0.00308 2.26362 A13 2.13409 0.00035 0.00928 0.00000 0.01155 2.14565 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13970 -0.00038 0.00158 0.00000 0.00144 3.14115 D3 -3.13970 0.00038 -0.00158 0.00000 -0.00144 -3.14115 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.05748 0.00379 -0.00498 0.00000 -0.00510 -0.06259 D6 -3.02298 -0.00583 -0.14741 0.00000 -0.14772 3.11248 D7 3.08583 0.00414 -0.00643 0.00000 -0.00641 3.07941 D8 0.12033 -0.00548 -0.14887 0.00000 -0.14903 -0.02870 D9 0.05748 -0.00379 0.00498 0.00000 0.00510 0.06259 D10 3.02298 0.00583 0.14741 0.00000 0.14772 -3.11248 D11 -3.08583 -0.00414 0.00643 0.00000 0.00641 -3.07941 D12 -0.12033 0.00548 0.14887 0.00000 0.14903 0.02870 D13 0.09402 -0.00632 0.00727 0.00000 0.00743 0.10145 D14 3.07591 0.00227 0.13702 0.00000 0.13643 -3.07084 D15 -0.09402 0.00632 -0.00727 0.00000 -0.00743 -0.10145 D16 -3.07591 -0.00227 -0.13702 0.00000 -0.13643 3.07084 Item Value Threshold Converged? Maximum Force 0.008985 0.000450 NO RMS Force 0.003661 0.000300 NO Maximum Displacement 0.153002 0.001800 NO RMS Displacement 0.046540 0.001200 NO Predicted change in Energy=-8.614725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833862 -0.756770 -0.017006 2 6 0 0.502024 -0.832016 0.037122 3 8 0 -0.286424 -3.017778 -0.106718 4 1 0 -1.466463 0.121210 -0.031692 5 1 0 1.228182 -0.030572 0.077488 6 6 0 -1.379179 -2.137611 -0.056815 7 8 0 -2.516029 -2.509891 -0.081534 8 6 0 0.890514 -2.265457 0.035148 9 8 0 1.976725 -2.762955 0.100503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339098 0.000000 3 O 2.328067 2.328067 0.000000 4 H 1.082242 2.188222 3.354306 0.000000 5 H 2.188222 1.082242 3.354306 2.701123 0.000000 6 C 1.485153 2.291796 1.404029 2.260647 3.354994 7 O 2.430490 3.455139 2.286858 2.833154 4.493487 8 C 2.291796 1.485153 1.404029 3.354994 2.260647 9 O 3.455139 2.430490 2.286858 4.493487 2.833154 6 7 8 9 6 C 0.000000 7 O 1.196508 0.000000 8 C 2.275150 3.417294 0.000000 9 O 3.417294 4.503556 1.196508 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081706 1.248792 0.669549 2 6 0 0.081706 1.248792 -0.669549 3 8 0 -0.138864 -0.969980 0.000000 4 1 0 0.133758 2.088292 1.350562 5 1 0 0.133758 2.088292 -1.350562 6 6 0 -0.004895 -0.158024 1.137575 7 8 0 -0.004895 -0.594123 2.251778 8 6 0 -0.004895 -0.158024 -1.137575 9 8 0 -0.004895 -0.594123 -2.251778 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8769426 2.4317791 1.7981025 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.0136966341 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 58 51 NBsUse= 109 1.00D-06 NBFU= 58 51 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') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") 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=19032776. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.288864603 A.U. after 15 cycles Convg = 0.4773D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005221923 0.002930770 0.001614384 2 6 -0.004973497 0.003505048 0.001201289 3 8 -0.000054960 0.004274664 0.007299007 4 1 -0.000812402 -0.000545283 0.000471310 5 1 0.000705473 -0.000630781 0.000532811 6 6 0.004951800 -0.003505407 -0.006069788 7 8 -0.000912715 -0.001491749 0.000675795 8 6 -0.004807844 -0.002955675 -0.006465227 9 8 0.000682222 -0.001581587 0.000740419 ------------------------------------------------------------------- Cartesian Forces: Max 0.007299007 RMS 0.003361931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005324640 RMS 0.001903175 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00543 0.01422 0.01557 0.02169 Eigenvalues --- 0.04252 0.15500 0.16000 0.22689 0.23663 Eigenvalues --- 0.24983 0.25778 0.28303 0.28888 0.32075 Eigenvalues --- 0.37230 0.37273 0.37558 0.55911 0.91793 Eigenvalues --- 0.92213 RFO step: Lambda=-2.97232165D-03 EMin= 5.03890036D-03 Quartic linear search produced a step of -0.00635. Iteration 1 RMS(Cart)= 0.06036161 RMS(Int)= 0.00815240 Iteration 2 RMS(Cart)= 0.00732710 RMS(Int)= 0.00272940 Iteration 3 RMS(Cart)= 0.00007735 RMS(Int)= 0.00272825 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00272825 ClnCor: largest displacement from symmetrization is 8.55D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53053 -0.00371 0.00002 -0.01629 -0.01501 2.51552 R2 2.04514 0.00003 -0.00001 0.00033 0.00032 2.04546 R3 2.80653 0.00272 0.00001 0.01921 0.01960 2.82613 R4 2.04514 0.00003 -0.00001 0.00033 0.00032 2.04546 R5 2.80653 0.00272 0.00001 0.01921 0.01960 2.82613 R6 2.65323 -0.00532 0.00008 -0.03198 -0.03292 2.62031 R7 2.65323 -0.00532 0.00008 -0.03198 -0.03292 2.62031 R8 2.26107 0.00132 0.00002 0.00096 0.00098 2.26205 R9 2.26107 0.00132 0.00002 0.00096 0.00098 2.26205 A1 2.25140 0.00153 -0.00004 0.01463 0.01642 2.26782 A2 1.89140 -0.00111 0.00001 -0.00710 -0.01079 1.88061 A3 2.14039 -0.00042 0.00003 -0.00754 -0.00567 2.13472 A4 2.25140 0.00153 -0.00004 0.01463 0.01642 2.26782 A5 1.89140 -0.00111 0.00001 -0.00710 -0.01079 1.88061 A6 2.14039 -0.00042 0.00003 -0.00754 -0.00567 2.13472 A7 1.88906 0.00047 -0.00004 0.00632 -0.00474 1.88432 A8 1.87343 0.00105 0.00001 0.01798 0.01105 1.88448 A9 2.26362 0.00079 -0.00004 0.00586 0.00779 2.27141 A10 2.14565 -0.00176 0.00002 -0.02143 -0.01938 2.12627 A11 1.87343 0.00105 0.00001 0.01798 0.01105 1.88448 A12 2.26362 0.00079 -0.00004 0.00586 0.00779 2.27141 A13 2.14565 -0.00176 0.00002 -0.02143 -0.01938 2.12627 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14115 0.00003 0.00001 -0.00896 -0.00943 3.13171 D3 -3.14115 -0.00003 -0.00001 0.00896 0.00943 -3.13171 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.06259 0.00178 -0.00002 0.14476 0.14421 0.08162 D6 3.11248 -0.00082 -0.00060 0.06288 0.06172 -3.10898 D7 3.07941 0.00175 -0.00003 0.15302 0.15276 -3.05101 D8 -0.02870 -0.00085 -0.00061 0.07115 0.07027 0.04157 D9 0.06259 -0.00178 0.00002 -0.14476 -0.14421 -0.08162 D10 -3.11248 0.00082 0.00060 -0.06288 -0.06172 3.10898 D11 -3.07941 -0.00175 0.00003 -0.15302 -0.15276 3.05101 D12 0.02870 0.00085 0.00061 -0.07115 -0.07027 -0.04157 D13 0.10145 -0.00282 0.00003 -0.23445 -0.23388 -0.13243 D14 -3.07084 -0.00038 0.00057 -0.15882 -0.15909 3.05326 D15 -0.10145 0.00282 -0.00003 0.23445 0.23388 0.13243 D16 3.07084 0.00038 -0.00057 0.15882 0.15909 -3.05326 Item Value Threshold Converged? Maximum Force 0.005325 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.311301 0.001800 NO RMS Displacement 0.064366 0.001200 NO Predicted change in Energy=-1.905388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829048 -0.742751 -0.018049 2 6 0 0.498913 -0.817551 0.035757 3 8 0 -0.292725 -3.011137 0.058016 4 1 0 -1.476781 0.124460 -0.016295 5 1 0 1.237524 -0.028429 0.093682 6 6 0 -1.362481 -2.138801 -0.073637 7 8 0 -2.490055 -2.531207 -0.160054 8 6 0 0.875200 -2.264843 0.017028 9 8 0 1.954943 -2.781581 0.020048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331154 0.000000 3 O 2.332168 2.332168 0.000000 4 H 1.082411 2.189397 3.352533 0.000000 5 H 2.189397 1.082411 3.352533 2.720831 0.000000 6 C 1.495526 2.285270 1.386608 2.266871 3.352863 7 O 2.444931 3.450926 2.259679 2.846043 4.497013 8 C 2.285270 1.495526 1.386608 3.352863 2.266871 9 O 3.450926 2.444931 2.259679 4.497013 2.846043 6 7 8 9 6 C 0.000000 7 O 1.197027 0.000000 8 C 2.243061 3.380421 0.000000 9 O 3.380421 4.455686 1.197027 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090700 1.264379 0.665577 2 6 0 -0.090700 1.264379 -0.665577 3 8 0 0.162313 -0.956432 0.000000 4 1 0 -0.136684 2.093052 1.360415 5 1 0 -0.136684 2.093052 -1.360415 6 6 0 0.002259 -0.156911 1.121530 7 8 0 0.002259 -0.614017 2.227843 8 6 0 0.002259 -0.156911 -1.121530 9 8 0 0.002259 -0.614017 -2.227843 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7417970 2.4832090 1.8173012 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.9553293483 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 58 51 NBsUse= 109 1.00D-06 NBFU= 58 51 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') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") 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=19032776. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.288377775 A.U. after 16 cycles Convg = 0.2046D-08 -V/T = 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004993487 -0.001953654 -0.001717304 2 6 0.004865099 -0.002508960 -0.001317856 3 8 0.000432198 0.001434181 -0.008673096 4 1 -0.000172039 -0.000343293 -0.000940137 5 1 0.000207722 -0.000364684 -0.000924750 6 6 -0.005623248 0.000303297 0.007932524 7 8 -0.003380583 0.002062506 -0.001503889 8 6 0.004963630 -0.000293031 0.008361481 9 8 0.003700709 0.001663638 -0.001216971 ------------------------------------------------------------------- Cartesian Forces: Max 0.008673096 RMS 0.003692305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006464166 RMS 0.002821141 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 4.87D-04 DEPred=-1.91D-03 R=-2.56D-01 Trust test=-2.56D-01 RLast= 5.21D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.56691. Iteration 1 RMS(Cart)= 0.03701321 RMS(Int)= 0.00206447 Iteration 2 RMS(Cart)= 0.00222931 RMS(Int)= 0.00066612 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00066611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066611 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51552 0.00646 0.00851 0.00000 0.00819 2.52371 R2 2.04546 -0.00017 -0.00018 0.00000 -0.00018 2.04528 R3 2.82613 -0.00211 -0.01111 0.00000 -0.01121 2.81492 R4 2.04546 -0.00017 -0.00018 0.00000 -0.00018 2.04528 R5 2.82613 -0.00211 -0.01111 0.00000 -0.01121 2.81492 R6 2.62031 0.00539 0.01866 0.00000 0.01892 2.63923 R7 2.62031 0.00539 0.01866 0.00000 0.01892 2.63923 R8 2.26205 0.00262 -0.00056 0.00000 -0.00056 2.26150 R9 2.26205 0.00262 -0.00056 0.00000 -0.00056 2.26150 A1 2.26782 -0.00054 -0.00931 0.00000 -0.00975 2.25806 A2 1.88061 0.00187 0.00612 0.00000 0.00702 1.88762 A3 2.13472 -0.00133 0.00321 0.00000 0.00277 2.13749 A4 2.26782 -0.00054 -0.00931 0.00000 -0.00975 2.25806 A5 1.88061 0.00187 0.00612 0.00000 0.00702 1.88762 A6 2.13472 -0.00133 0.00321 0.00000 0.00277 2.13749 A7 1.88432 0.00424 0.00269 0.00000 0.00538 1.88970 A8 1.88448 -0.00369 -0.00626 0.00000 -0.00456 1.87992 A9 2.27141 -0.00154 -0.00442 0.00000 -0.00491 2.26650 A10 2.12627 0.00539 0.01098 0.00000 0.01049 2.13677 A11 1.88448 -0.00369 -0.00626 0.00000 -0.00456 1.87992 A12 2.27141 -0.00154 -0.00442 0.00000 -0.00491 2.26650 A13 2.12627 0.00539 0.01098 0.00000 0.01049 2.13677 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13171 0.00014 0.00535 0.00000 0.00544 3.13716 D3 -3.13171 -0.00014 -0.00535 0.00000 -0.00544 -3.13716 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.08162 -0.00249 -0.08175 0.00000 -0.08169 -0.00007 D6 -3.10898 0.00130 -0.03499 0.00000 -0.03486 3.13935 D7 -3.05101 -0.00262 -0.08660 0.00000 -0.08658 -3.13760 D8 0.04157 0.00117 -0.03984 0.00000 -0.03975 0.00182 D9 -0.08162 0.00249 0.08175 0.00000 0.08169 0.00007 D10 3.10898 -0.00130 0.03499 0.00000 0.03486 -3.13935 D11 3.05101 0.00262 0.08660 0.00000 0.08658 3.13760 D12 -0.04157 -0.00117 0.03984 0.00000 0.03975 -0.00182 D13 -0.13243 0.00374 0.13259 0.00000 0.13254 0.00011 D14 3.05326 0.00054 0.09019 0.00000 0.09043 -3.13950 D15 0.13243 -0.00374 -0.13259 0.00000 -0.13254 -0.00011 D16 -3.05326 -0.00054 -0.09019 0.00000 -0.09043 3.13950 Item Value Threshold Converged? Maximum Force 0.006464 0.000450 NO RMS Force 0.002821 0.000300 NO Maximum Displacement 0.175507 0.001800 NO RMS Displacement 0.036686 0.001200 NO Predicted change in Energy=-6.689630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831709 -0.750965 -0.017420 2 6 0 0.500576 -0.826009 0.036561 3 8 0 -0.289365 -3.018297 -0.034858 4 1 0 -1.470498 0.122706 -0.024861 5 1 0 1.231795 -0.029507 0.084630 6 6 0 -1.373136 -2.137886 -0.064276 7 8 0 -2.506947 -2.517321 -0.115943 8 6 0 0.885100 -2.265085 0.027222 9 8 0 1.969672 -2.769476 0.065440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335489 0.000000 3 O 2.331360 2.331360 0.000000 4 H 1.082315 2.188371 3.355752 0.000000 5 H 2.188371 1.082315 3.355752 2.708790 0.000000 6 C 1.489593 2.289538 1.396621 2.263030 3.354564 7 O 2.436420 3.453837 2.274911 2.837651 4.495291 8 C 2.289538 1.489593 1.396621 3.354564 2.263030 9 O 3.453837 2.436420 2.274911 4.495291 2.837651 6 7 8 9 6 C 0.000000 7 O 1.196733 0.000000 8 C 2.263665 3.404423 0.000000 9 O 3.404423 4.487383 1.196733 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005073 1.258216 0.667744 2 6 0 0.005073 1.258216 -0.667744 3 8 0 -0.005433 -0.975445 0.000000 4 1 0 0.012685 2.094792 1.354395 5 1 0 0.012685 2.094792 -1.354395 6 6 0 -0.001528 -0.157222 1.131832 7 8 0 -0.001528 -0.599872 2.243691 8 6 0 -0.001528 -0.157222 -1.131832 9 8 0 -0.001528 -0.599872 -2.243691 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8304175 2.4510895 1.8037994 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3707539934 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 58 51 NBsUse= 109 1.00D-06 NBFU= 58 51 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') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") 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=19032776. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289505065 A.U. after 15 cycles Convg = 0.2501D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629529 0.000644489 0.000169923 2 6 -0.000564944 0.000711770 0.000121525 3 8 0.000229470 0.004039672 -0.000047570 4 1 -0.000547358 -0.000482330 -0.000152777 5 1 0.000500358 -0.000541345 -0.000110326 6 6 0.001206230 -0.002188325 0.000139093 7 8 -0.002021811 0.000041178 -0.000157521 8 6 -0.001451231 -0.002038638 0.000031419 9 8 0.002019757 -0.000186471 0.000006235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004039672 RMS 0.001215955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001990868 RMS 0.000773016 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.01139 0.01411 0.01584 0.02177 Eigenvalues --- 0.05490 0.15188 0.16000 0.22711 0.24241 Eigenvalues --- 0.25000 0.26831 0.28310 0.29522 0.31921 Eigenvalues --- 0.37230 0.37257 0.37584 0.56819 0.91985 Eigenvalues --- 0.92213 RFO step: Lambda=-7.36102840D-05 EMin= 5.37445185D-03 Quartic linear search produced a step of -0.00082. Iteration 1 RMS(Cart)= 0.00372509 RMS(Int)= 0.00001420 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000730 ClnCor: largest displacement from symmetrization is 6.38D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52371 0.00060 0.00001 0.00060 0.00060 2.52431 R2 2.04528 -0.00007 0.00000 -0.00015 -0.00015 2.04513 R3 2.81492 0.00037 -0.00001 0.00214 0.00213 2.81706 R4 2.04528 -0.00007 0.00000 -0.00015 -0.00015 2.04513 R5 2.81492 0.00037 -0.00001 0.00214 0.00213 2.81706 R6 2.63923 -0.00117 0.00001 -0.00454 -0.00452 2.63471 R7 2.63923 -0.00117 0.00001 -0.00454 -0.00452 2.63471 R8 2.26150 0.00191 0.00000 0.00208 0.00208 2.26358 R9 2.26150 0.00191 0.00000 0.00208 0.00208 2.26358 A1 2.25806 0.00072 -0.00001 0.00494 0.00493 2.26299 A2 1.88762 0.00006 0.00000 0.00035 0.00035 1.88797 A3 2.13749 -0.00078 0.00000 -0.00527 -0.00527 2.13222 A4 2.25806 0.00072 -0.00001 0.00494 0.00493 2.26299 A5 1.88762 0.00006 0.00000 0.00035 0.00035 1.88797 A6 2.13749 -0.00078 0.00000 -0.00527 -0.00527 2.13222 A7 1.88970 0.00199 0.00000 0.00722 0.00723 1.89692 A8 1.87992 -0.00106 -0.00001 -0.00396 -0.00396 1.87595 A9 2.26650 -0.00024 0.00000 -0.00059 -0.00059 2.26591 A10 2.13677 0.00130 0.00001 0.00455 0.00456 2.14132 A11 1.87992 -0.00106 -0.00001 -0.00396 -0.00396 1.87595 A12 2.26650 -0.00024 0.00000 -0.00059 -0.00059 2.26591 A13 2.13677 0.00130 0.00001 0.00455 0.00456 2.14132 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13716 0.00009 0.00000 0.00587 0.00589 -3.14014 D3 -3.13716 -0.00009 0.00000 -0.00587 -0.00589 3.14014 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00007 -0.00002 -0.00005 0.00206 0.00200 0.00194 D6 3.13935 0.00008 -0.00002 0.00459 0.00456 -3.13928 D7 -3.13760 -0.00011 -0.00005 -0.00334 -0.00339 -3.14098 D8 0.00182 0.00000 -0.00003 -0.00081 -0.00083 0.00099 D9 0.00007 0.00002 0.00005 -0.00206 -0.00200 -0.00194 D10 -3.13935 -0.00008 0.00002 -0.00459 -0.00456 3.13928 D11 3.13760 0.00011 0.00005 0.00334 0.00339 3.14098 D12 -0.00182 0.00000 0.00003 0.00081 0.00083 -0.00099 D13 0.00011 0.00004 0.00008 -0.00335 -0.00326 -0.00315 D14 -3.13950 -0.00006 0.00006 -0.00564 -0.00559 3.13809 D15 -0.00011 -0.00004 -0.00008 0.00335 0.00326 0.00315 D16 3.13950 0.00006 -0.00006 0.00564 0.00559 -3.13809 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.009520 0.001800 NO RMS Displacement 0.003723 0.001200 NO Predicted change in Energy=-3.682079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831942 -0.750480 -0.014952 2 6 0 0.500662 -0.825542 0.039042 3 8 0 -0.289209 -3.013259 -0.031710 4 1 0 -1.474804 0.120049 -0.026768 5 1 0 1.235916 -0.032638 0.083064 6 6 0 -1.374206 -2.138240 -0.063180 7 8 0 -2.509227 -2.516874 -0.119490 8 6 0 0.886032 -2.265552 0.028400 9 8 0 1.972267 -2.769304 0.062090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335808 0.000000 3 O 2.327017 2.327017 0.000000 4 H 1.082235 2.191105 3.350117 0.000000 5 H 2.191105 1.082235 3.350117 2.717237 0.000000 6 C 1.490723 2.291017 1.394227 2.260822 3.356737 7 O 2.438106 3.456178 2.276529 2.834077 4.498728 8 C 2.291017 1.490723 1.394227 3.356737 2.260822 9 O 3.456178 2.438106 2.276529 4.498728 2.834077 6 7 8 9 6 C 0.000000 7 O 1.197834 0.000000 8 C 2.265673 3.407758 0.000000 9 O 3.407758 4.492268 1.197834 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005735 1.257924 0.667904 2 6 0 -0.005735 1.257924 -0.667904 3 8 0 0.007563 -0.971142 0.000000 4 1 0 -0.010957 2.091062 1.358619 5 1 0 -0.010957 2.091062 -1.358619 6 6 0 0.001080 -0.158425 1.132836 7 8 0 0.001080 -0.600436 2.246134 8 6 0 0.001080 -0.158425 -1.132836 9 8 0 0.001080 -0.600436 -2.246134 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8444052 2.4459436 1.8019838 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3297892216 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 58 51 NBsUse= 109 1.00D-06 NBFU= 58 51 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') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") 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=19032776. SCF Done: E(RB3LYP) = -379.289541575 A.U. after 10 cycles Convg = 0.3316D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219757 0.000354295 -0.000043623 2 6 -0.000174412 0.000376497 -0.000059594 3 8 0.000000050 -0.000095785 -0.000134389 4 1 -0.000150562 -0.000104583 0.000011277 5 1 0.000136485 -0.000120752 0.000022908 6 6 0.000385032 -0.000394728 0.000079174 7 8 0.000157752 0.000158436 0.000045163 8 6 -0.000431982 -0.000348708 0.000046070 9 8 -0.000142119 0.000175327 0.000033013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431982 RMS 0.000208243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000329882 RMS 0.000169514 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 2 5 4 6 7 DE= -3.65D-05 DEPred=-3.68D-05 R= 9.92D-01 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 2.1213D-01 6.8175D-02 Trust test= 9.92D-01 RLast= 2.27D-02 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00538 0.01170 0.01413 0.01658 0.02185 Eigenvalues --- 0.05479 0.12906 0.16000 0.22710 0.24284 Eigenvalues --- 0.25000 0.26334 0.28312 0.30992 0.33245 Eigenvalues --- 0.37230 0.37250 0.37592 0.57377 0.92213 Eigenvalues --- 0.94194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.19208568D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99178 0.00822 Iteration 1 RMS(Cart)= 0.00150266 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 2.58D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52431 -0.00022 0.00000 -0.00038 -0.00038 2.52393 R2 2.04513 0.00001 0.00000 0.00004 0.00004 2.04517 R3 2.81706 0.00019 -0.00002 0.00080 0.00078 2.81784 R4 2.04513 0.00001 0.00000 0.00004 0.00004 2.04517 R5 2.81706 0.00019 -0.00002 0.00080 0.00078 2.81784 R6 2.63471 -0.00029 0.00004 -0.00147 -0.00143 2.63328 R7 2.63471 -0.00029 0.00004 -0.00147 -0.00143 2.63328 R8 2.26358 -0.00020 -0.00002 -0.00013 -0.00015 2.26343 R9 2.26358 -0.00020 -0.00002 -0.00013 -0.00015 2.26343 A1 2.26299 0.00027 -0.00004 0.00204 0.00200 2.26500 A2 1.88797 -0.00016 0.00000 -0.00065 -0.00065 1.88732 A3 2.13222 -0.00010 0.00004 -0.00140 -0.00135 2.13087 A4 2.26299 0.00027 -0.00004 0.00204 0.00200 2.26500 A5 1.88797 -0.00016 0.00000 -0.00065 -0.00065 1.88732 A6 2.13222 -0.00010 0.00004 -0.00140 -0.00135 2.13087 A7 1.89692 -0.00033 -0.00006 -0.00062 -0.00069 1.89624 A8 1.87595 0.00033 0.00003 0.00096 0.00099 1.87695 A9 2.26591 -0.00028 0.00000 -0.00102 -0.00101 2.26490 A10 2.14132 -0.00005 -0.00004 0.00005 0.00002 2.14134 A11 1.87595 0.00033 0.00003 0.00096 0.00099 1.87695 A12 2.26591 -0.00028 0.00000 -0.00102 -0.00101 2.26490 A13 2.14132 -0.00005 -0.00004 0.00005 0.00002 2.14134 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14014 -0.00003 -0.00005 -0.00110 -0.00115 -3.14129 D3 3.14014 0.00003 0.00005 0.00110 0.00115 3.14129 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00194 -0.00003 -0.00002 -0.00180 -0.00182 0.00012 D6 -3.13928 -0.00002 -0.00004 -0.00216 -0.00219 -3.14147 D7 -3.14098 -0.00001 0.00003 -0.00080 -0.00077 3.14143 D8 0.00099 0.00001 0.00001 -0.00115 -0.00115 -0.00016 D9 -0.00194 0.00003 0.00002 0.00180 0.00182 -0.00012 D10 3.13928 0.00002 0.00004 0.00216 0.00219 3.14147 D11 3.14098 0.00001 -0.00003 0.00080 0.00077 -3.14143 D12 -0.00099 -0.00001 -0.00001 0.00115 0.00115 0.00016 D13 -0.00315 0.00006 0.00003 0.00293 0.00296 -0.00019 D14 3.13809 0.00005 0.00005 0.00326 0.00331 3.14140 D15 0.00315 -0.00006 -0.00003 -0.00293 -0.00296 0.00019 D16 -3.13809 -0.00005 -0.00005 -0.00326 -0.00331 -3.14140 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.004774 0.001800 NO RMS Displacement 0.001503 0.001200 NO Predicted change in Energy=-2.614263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831785 -0.749889 -0.015482 2 6 0 0.500616 -0.824940 0.038504 3 8 0 -0.289107 -3.013269 -0.034236 4 1 0 -1.476435 0.119354 -0.026600 5 1 0 1.237439 -0.033511 0.083360 6 6 0 -1.373310 -2.138390 -0.063416 7 8 0 -2.508482 -2.516627 -0.117619 8 6 0 0.885147 -2.265602 0.028091 9 8 0 1.971406 -2.768966 0.063896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335604 0.000000 3 O 2.327603 2.327603 0.000000 4 H 1.082257 2.191953 3.350094 0.000000 5 H 2.191953 1.082257 3.350094 2.720399 0.000000 6 C 1.491134 2.290663 1.393471 2.260398 3.356795 7 O 2.437849 3.455553 2.275792 2.832278 4.498687 8 C 2.290663 1.491134 1.393471 3.356795 2.260398 9 O 3.455553 2.437849 2.275792 4.498687 2.832278 6 7 8 9 6 C 0.000000 7 O 1.197754 0.000000 8 C 2.263887 3.406018 0.000000 9 O 3.406018 4.490658 1.197754 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000289 1.258345 0.667802 2 6 0 -0.000289 1.258345 -0.667802 3 8 0 0.000416 -0.971404 0.000000 4 1 0 -0.000749 2.090130 1.360199 5 1 0 -0.000749 2.090130 -1.360199 6 6 0 0.000059 -0.158714 1.131944 7 8 0 0.000059 -0.600288 2.245329 8 6 0 0.000059 -0.158714 -1.131944 9 8 0 0.000059 -0.600288 -2.245329 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8425247 2.4478277 1.8028726 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3769708225 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 58 51 NBsUse= 109 1.00D-06 NBFU= 58 51 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') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") 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=19032776. SCF Done: E(RB3LYP) = -379.289544405 A.U. after 9 cycles Convg = 0.9185D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019716 0.000087562 -0.000014324 2 6 0.000030499 0.000084734 -0.000012289 3 8 -0.000011210 -0.000207703 -0.000012077 4 1 -0.000041464 -0.000052879 0.000005323 5 1 0.000034709 -0.000057170 0.000008410 6 6 0.000001513 0.000020676 0.000011709 7 8 -0.000079305 0.000056636 -0.000002528 8 6 -0.000000124 0.000020768 0.000011643 9 8 0.000085098 0.000047376 0.000004133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207703 RMS 0.000057466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000142497 RMS 0.000054914 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 2 5 4 6 7 8 DE= -2.83D-06 DEPred=-2.61D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 9.20D-03 DXNew= 2.1213D-01 2.7592D-02 Trust test= 1.08D+00 RLast= 9.20D-03 DXMaxT set to 1.26D-01 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00539 0.01188 0.01411 0.01626 0.02188 Eigenvalues --- 0.05475 0.10747 0.16000 0.22537 0.22711 Eigenvalues --- 0.25000 0.27802 0.28311 0.32316 0.35386 Eigenvalues --- 0.37230 0.37255 0.37591 0.57950 0.92213 Eigenvalues --- 0.95152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.35820306D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09764 -0.09243 -0.00521 Iteration 1 RMS(Cart)= 0.00043425 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 9.25D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52393 0.00004 -0.00003 0.00010 0.00006 2.52399 R2 2.04517 -0.00002 0.00000 -0.00006 -0.00006 2.04511 R3 2.81784 0.00002 0.00009 0.00007 0.00016 2.81799 R4 2.04517 -0.00002 0.00000 -0.00006 -0.00006 2.04511 R5 2.81784 0.00002 0.00009 0.00007 0.00016 2.81799 R6 2.63328 0.00014 -0.00016 0.00049 0.00032 2.63360 R7 2.63328 0.00014 -0.00016 0.00049 0.00032 2.63360 R8 2.26343 0.00006 0.00000 0.00009 0.00009 2.26352 R9 2.26343 0.00006 0.00000 0.00009 0.00009 2.26352 A1 2.26500 0.00006 0.00022 0.00042 0.00064 2.26564 A2 1.88732 0.00001 -0.00006 0.00002 -0.00005 1.88728 A3 2.13087 -0.00007 -0.00016 -0.00044 -0.00060 2.13027 A4 2.26500 0.00006 0.00022 0.00042 0.00064 2.26564 A5 1.88732 0.00001 -0.00006 0.00002 -0.00005 1.88728 A6 2.13087 -0.00007 -0.00016 -0.00044 -0.00060 2.13027 A7 1.89624 -0.00009 -0.00003 -0.00036 -0.00039 1.89584 A8 1.87695 0.00004 0.00008 0.00017 0.00024 1.87719 A9 2.26490 -0.00011 -0.00010 -0.00050 -0.00060 2.26429 A10 2.14134 0.00007 0.00003 0.00034 0.00036 2.14170 A11 1.87695 0.00004 0.00008 0.00017 0.00024 1.87719 A12 2.26490 -0.00011 -0.00010 -0.00050 -0.00060 2.26429 A13 2.14134 0.00007 0.00003 0.00034 0.00036 2.14170 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14129 -0.00001 -0.00008 -0.00046 -0.00054 3.14136 D3 3.14129 0.00001 0.00008 0.00046 0.00054 -3.14136 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00012 0.00000 -0.00017 0.00001 -0.00015 -0.00003 D6 -3.14147 0.00000 -0.00019 0.00006 -0.00013 3.14158 D7 3.14143 0.00000 -0.00009 0.00043 0.00033 -3.14142 D8 -0.00016 0.00000 -0.00012 0.00047 0.00035 0.00019 D9 -0.00012 0.00000 0.00017 -0.00001 0.00015 0.00003 D10 3.14147 0.00000 0.00019 -0.00006 0.00013 -3.14158 D11 -3.14143 0.00000 0.00009 -0.00043 -0.00033 3.14142 D12 0.00016 0.00000 0.00012 -0.00047 -0.00035 -0.00019 D13 -0.00019 0.00000 0.00027 -0.00002 0.00025 0.00006 D14 3.14140 0.00000 0.00029 -0.00006 0.00023 -3.14155 D15 0.00019 0.00000 -0.00027 0.00002 -0.00025 -0.00006 D16 -3.14140 0.00000 -0.00029 0.00006 -0.00023 3.14155 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.673324D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3356 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0823 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4911 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0823 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4911 -DE/DX = 0.0 ! ! R6 R(3,6) 1.3935 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.3935 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.1978 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.1978 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 129.7748 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 108.1356 -DE/DX = 0.0 ! ! A3 A(4,1,6) 122.0896 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 129.7748 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 108.1356 -DE/DX = 0.0 ! ! A6 A(5,2,8) 122.0896 -DE/DX = -0.0001 ! ! A7 A(6,3,8) 108.6463 -DE/DX = -0.0001 ! ! A8 A(1,6,3) 107.5412 -DE/DX = 0.0 ! ! A9 A(1,6,7) 129.7691 -DE/DX = -0.0001 ! ! A10 A(3,6,7) 122.6897 -DE/DX = 0.0001 ! ! A11 A(2,8,3) 107.5412 -DE/DX = 0.0 ! ! A12 A(2,8,9) 129.7691 -DE/DX = -0.0001 ! ! A13 A(3,8,9) 122.6897 -DE/DX = 0.0001 ! ! D1 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 180.0176 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -180.0176 -DE/DX = 0.0 ! ! D4 D(6,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0068 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0067 -DE/DX = 0.0 ! ! D7 D(4,1,6,3) -180.0091 -DE/DX = 0.0 ! ! D8 D(4,1,6,7) -0.0092 -DE/DX = 0.0 ! ! D9 D(1,2,8,3) -0.0068 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) -180.0067 -DE/DX = 0.0 ! ! D11 D(5,2,8,3) 180.0091 -DE/DX = 0.0 ! ! D12 D(5,2,8,9) 0.0092 -DE/DX = 0.0 ! ! D13 D(8,3,6,1) -0.0111 -DE/DX = 0.0 ! ! D14 D(8,3,6,7) -180.011 -DE/DX = 0.0 ! ! D15 D(6,3,8,2) 0.0111 -DE/DX = 0.0 ! ! D16 D(6,3,8,9) 180.011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831785 -0.749889 -0.015482 2 6 0 0.500616 -0.824940 0.038504 3 8 0 -0.289107 -3.013269 -0.034236 4 1 0 -1.476435 0.119354 -0.026600 5 1 0 1.237439 -0.033511 0.083360 6 6 0 -1.373310 -2.138390 -0.063416 7 8 0 -2.508482 -2.516627 -0.117619 8 6 0 0.885147 -2.265602 0.028091 9 8 0 1.971406 -2.768966 0.063896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335604 0.000000 3 O 2.327603 2.327603 0.000000 4 H 1.082257 2.191953 3.350094 0.000000 5 H 2.191953 1.082257 3.350094 2.720399 0.000000 6 C 1.491134 2.290663 1.393471 2.260398 3.356795 7 O 2.437849 3.455553 2.275792 2.832278 4.498687 8 C 2.290663 1.491134 1.393471 3.356795 2.260398 9 O 3.455553 2.437849 2.275792 4.498687 2.832278 6 7 8 9 6 C 0.000000 7 O 1.197754 0.000000 8 C 2.263887 3.406018 0.000000 9 O 3.406018 4.490658 1.197754 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000289 1.258345 0.667802 2 6 0 -0.000289 1.258345 -0.667802 3 8 0 0.000416 -0.971404 0.000000 4 1 0 -0.000749 2.090130 1.360199 5 1 0 -0.000749 2.090130 -1.360199 6 6 0 0.000059 -0.158714 1.131944 7 8 0 0.000059 -0.600288 2.245329 8 6 0 0.000059 -0.158714 -1.131944 9 8 0 0.000059 -0.600288 -2.245329 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8425247 2.4478277 1.8028726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22790 -19.18055 -19.18055 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25823 -10.25736 -1.15263 -1.08986 -1.05187 Alpha occ. eigenvalues -- -0.85819 -0.70979 -0.64294 -0.60608 -0.52408 Alpha occ. eigenvalues -- -0.50831 -0.48823 -0.47195 -0.45196 -0.42646 Alpha occ. eigenvalues -- -0.42005 -0.34700 -0.33138 -0.32675 -0.29927 Alpha virt. eigenvalues -- -0.11713 0.02384 0.05106 0.08974 0.12219 Alpha virt. eigenvalues -- 0.14163 0.18417 0.21136 0.27820 0.29616 Alpha virt. eigenvalues -- 0.38972 0.39427 0.46756 0.48059 0.49199 Alpha virt. eigenvalues -- 0.55423 0.55904 0.58269 0.59884 0.62347 Alpha virt. eigenvalues -- 0.63888 0.64855 0.74306 0.75739 0.79807 Alpha virt. eigenvalues -- 0.80603 0.84897 0.89709 0.92564 0.95147 Alpha virt. eigenvalues -- 0.96282 0.99204 1.01929 1.02262 1.07459 Alpha virt. eigenvalues -- 1.12114 1.12778 1.29039 1.31566 1.34276 Alpha virt. eigenvalues -- 1.35560 1.41022 1.46629 1.49183 1.50473 Alpha virt. eigenvalues -- 1.59358 1.70047 1.73204 1.73934 1.76539 Alpha virt. eigenvalues -- 1.76972 1.77837 1.78248 1.79949 1.90548 Alpha virt. eigenvalues -- 1.92729 1.97067 2.03901 2.05364 2.10190 Alpha virt. eigenvalues -- 2.22315 2.24742 2.27982 2.30515 2.49449 Alpha virt. eigenvalues -- 2.50506 2.59205 2.61031 2.61904 2.66455 Alpha virt. eigenvalues -- 2.73552 2.79910 2.90842 2.95330 3.00350 Alpha virt. eigenvalues -- 3.12329 3.20121 3.93506 3.97147 4.07777 Alpha virt. eigenvalues -- 4.31379 4.33415 4.42588 4.78299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221355 0.464604 -0.097254 0.358019 -0.029677 0.337125 2 C 0.464604 5.221355 -0.097254 -0.029677 0.358019 -0.028172 3 O -0.097254 -0.097254 8.316691 0.002361 0.002361 0.229132 4 H 0.358019 -0.029677 0.002361 0.501449 -0.001874 -0.027247 5 H -0.029677 0.358019 0.002361 -0.001874 0.501449 0.004140 6 C 0.337125 -0.028172 0.229132 -0.027247 0.004140 4.302491 7 O -0.069339 0.004171 -0.062945 -0.000045 -0.000037 0.608768 8 C -0.028172 0.337125 0.229132 0.004140 -0.027247 -0.038066 9 O 0.004171 -0.069339 -0.062945 -0.000037 -0.000045 -0.000106 7 8 9 1 C -0.069339 -0.028172 0.004171 2 C 0.004171 0.337125 -0.069339 3 O -0.062945 0.229132 -0.062945 4 H -0.000045 0.004140 -0.000037 5 H -0.000037 -0.027247 -0.000045 6 C 0.608768 -0.038066 -0.000106 7 O 7.933931 -0.000106 -0.000026 8 C -0.000106 4.302491 0.608768 9 O -0.000026 0.608768 7.933931 Mulliken atomic charges: 1 1 C -0.160832 2 C -0.160832 3 O -0.459279 4 H 0.192910 5 H 0.192910 6 C 0.611934 7 O -0.414373 8 C 0.611934 9 O -0.414373 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032079 2 C 0.032079 3 O -0.459279 6 C 0.611934 7 O -0.414373 8 C 0.611934 9 O -0.414373 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 611.6572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 4.0731 Z= 0.0000 Tot= 4.0731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7055 YY= -35.6232 ZZ= -46.9578 XY= -0.0011 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0566 YY= 4.1390 ZZ= -7.1956 XY= -0.0011 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= 4.4622 ZZZ= 0.0000 XYY= -0.0054 XXY= -4.2879 XXZ= 0.0000 XZZ= -0.0014 YZZ= 11.1324 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0817 YYYY= -199.1449 ZZZZ= -547.7018 XXXY= 0.0267 XXXZ= 0.0000 YYYX= 0.0146 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.5495 XXZZ= -80.8821 YYZZ= -108.4931 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0045 N-N= 2.743769708225D+02 E-N=-1.436298864171D+03 KE= 3.759879000906D+02 Symmetry A' KE= 2.247408273218D+02 Symmetry A" KE= 1.512470727688D+02 1|1|UNPC-CHWS-139|FOpt|RB3LYP|6-31G(d)|C4H2O3|HL1910|20-Mar-2013|0||# opt freq b3lyp/6-31g(d) geom=connectivity||MSopt||0,1|C,-0.831784969,- 0.7498893484,-0.0154822627|C,0.5006158506,-0.824939596,0.0385036145|O, -0.2891068891,-3.0132688218,-0.0342358497|H,-1.4764345787,0.1193537298 ,-0.0266003755|H,1.2374392689,-0.0335108595,0.0833596742|C,-1.37331024 68,-2.1383900178,-0.0634164871|O,-2.5084816412,-2.5166269734,-0.117619 1779|C,0.885146695,-2.2656023026,0.0280910964|O,1.9714055494,-2.768965 9376,0.063895751||Version=EM64W-G09RevC.01|State=1-A'|HF=-379.2895444| RMSD=9.185e-009|RMSF=5.747e-005|Dipole=0.0887703,1.5996645,0.0329272|Q uadrupole=-5.3107954,3.0503985,2.2603969,0.4718106,-0.3064744,0.033254 9|PG=CS [SG(O1),X(C4H2O2)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 3 minutes 19.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 22:20:26 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: E:\3rdyearcomplab\Module3\MA\MA\MAopt.chk ----- MSopt ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.831784969,-0.7498893484,-0.0154822627 C,0,0.5006158506,-0.824939596,0.0385036145 O,0,-0.2891068891,-3.0132688218,-0.0342358497 H,0,-1.4764345787,0.1193537298,-0.0266003755 H,0,1.2374392689,-0.0335108595,0.0833596742 C,0,-1.3733102468,-2.1383900178,-0.0634164871 O,0,-2.5084816412,-2.5166269734,-0.1176191779 C,0,0.885146695,-2.2656023026,0.0280910964 O,0,1.9714055494,-2.7689659376,0.063895751 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3356 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0823 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4911 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0823 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4911 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.3935 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3935 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1978 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1978 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 129.7748 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.1356 calculate D2E/DX2 analytically ! ! A3 A(4,1,6) 122.0896 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 129.7748 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.1356 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 122.0896 calculate D2E/DX2 analytically ! ! A7 A(6,3,8) 108.6463 calculate D2E/DX2 analytically ! ! A8 A(1,6,3) 107.5412 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 129.7691 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 122.6897 calculate D2E/DX2 analytically ! ! A11 A(2,8,3) 107.5412 calculate D2E/DX2 analytically ! ! A12 A(2,8,9) 129.7691 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 122.6897 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -179.9824 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 179.9824 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,3) 0.0068 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.9933 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,3) 179.9909 calculate D2E/DX2 analytically ! ! D8 D(4,1,6,7) -0.0092 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,3) -0.0068 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) 179.9933 calculate D2E/DX2 analytically ! ! D11 D(5,2,8,3) -179.9909 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,9) 0.0092 calculate D2E/DX2 analytically ! ! D13 D(8,3,6,1) -0.0111 calculate D2E/DX2 analytically ! ! D14 D(8,3,6,7) 179.989 calculate D2E/DX2 analytically ! ! D15 D(6,3,8,2) 0.0111 calculate D2E/DX2 analytically ! ! D16 D(6,3,8,9) -179.989 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831785 -0.749889 -0.015482 2 6 0 0.500616 -0.824940 0.038504 3 8 0 -0.289107 -3.013269 -0.034236 4 1 0 -1.476435 0.119354 -0.026600 5 1 0 1.237439 -0.033511 0.083360 6 6 0 -1.373310 -2.138390 -0.063416 7 8 0 -2.508482 -2.516627 -0.117619 8 6 0 0.885147 -2.265602 0.028091 9 8 0 1.971406 -2.768966 0.063896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335604 0.000000 3 O 2.327603 2.327603 0.000000 4 H 1.082257 2.191953 3.350094 0.000000 5 H 2.191953 1.082257 3.350094 2.720399 0.000000 6 C 1.491134 2.290663 1.393471 2.260398 3.356795 7 O 2.437849 3.455553 2.275792 2.832278 4.498687 8 C 2.290663 1.491134 1.393471 3.356795 2.260398 9 O 3.455553 2.437849 2.275792 4.498687 2.832278 6 7 8 9 6 C 0.000000 7 O 1.197754 0.000000 8 C 2.263887 3.406018 0.000000 9 O 3.406018 4.490658 1.197754 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000289 1.258345 0.667802 2 6 0 -0.000289 1.258345 -0.667802 3 8 0 0.000416 -0.971404 0.000000 4 1 0 -0.000749 2.090130 1.360199 5 1 0 -0.000749 2.090130 -1.360199 6 6 0 0.000059 -0.158714 1.131944 7 8 0 0.000059 -0.600288 2.245329 8 6 0 0.000059 -0.158714 -1.131944 9 8 0 0.000059 -0.600288 -2.245329 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8425247 2.4478277 1.8028726 Standard basis: 6-31G(d) (6D, 7F) There are 58 symmetry adapted basis functions of A' symmetry. There are 51 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. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3769708225 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 58 51 NBsUse= 109 1.00D-06 NBFU= 58 51 Initial guess read from the checkpoint file: E:\3rdyearcomplab\Module3\MA\MA\MAopt.chk 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') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") 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=19032776. SCF Done: E(RB3LYP) = -379.289544405 A.U. after 1 cycles Convg = 0.1865D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18796012. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 1.17D-14 5.56D-09 XBig12= 1.20D+02 9.39D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.17D-14 5.56D-09 XBig12= 2.67D+01 1.21D+00. 18 vectors produced by pass 2 Test12= 1.17D-14 5.56D-09 XBig12= 8.90D-01 2.00D-01. 18 vectors produced by pass 3 Test12= 1.17D-14 5.56D-09 XBig12= 1.74D-02 4.12D-02. 18 vectors produced by pass 4 Test12= 1.17D-14 5.56D-09 XBig12= 1.35D-04 2.58D-03. 18 vectors produced by pass 5 Test12= 1.17D-14 5.56D-09 XBig12= 2.71D-07 1.17D-04. 13 vectors produced by pass 6 Test12= 1.17D-14 5.56D-09 XBig12= 3.09D-10 3.81D-06. 3 vectors produced by pass 7 Test12= 1.17D-14 5.56D-09 XBig12= 4.24D-13 1.19D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22790 -19.18055 -19.18055 -10.35454 -10.35452 Alpha occ. eigenvalues -- -10.25823 -10.25736 -1.15263 -1.08986 -1.05187 Alpha occ. eigenvalues -- -0.85819 -0.70979 -0.64294 -0.60608 -0.52408 Alpha occ. eigenvalues -- -0.50831 -0.48823 -0.47195 -0.45196 -0.42646 Alpha occ. eigenvalues -- -0.42005 -0.34700 -0.33138 -0.32675 -0.29927 Alpha virt. eigenvalues -- -0.11713 0.02384 0.05106 0.08974 0.12219 Alpha virt. eigenvalues -- 0.14163 0.18417 0.21136 0.27820 0.29616 Alpha virt. eigenvalues -- 0.38972 0.39427 0.46756 0.48059 0.49199 Alpha virt. eigenvalues -- 0.55423 0.55904 0.58269 0.59884 0.62347 Alpha virt. eigenvalues -- 0.63888 0.64855 0.74306 0.75739 0.79807 Alpha virt. eigenvalues -- 0.80603 0.84897 0.89709 0.92564 0.95147 Alpha virt. eigenvalues -- 0.96282 0.99204 1.01929 1.02262 1.07459 Alpha virt. eigenvalues -- 1.12114 1.12778 1.29039 1.31566 1.34276 Alpha virt. eigenvalues -- 1.35560 1.41022 1.46629 1.49183 1.50473 Alpha virt. eigenvalues -- 1.59358 1.70047 1.73204 1.73934 1.76539 Alpha virt. eigenvalues -- 1.76972 1.77837 1.78248 1.79949 1.90548 Alpha virt. eigenvalues -- 1.92729 1.97067 2.03901 2.05364 2.10190 Alpha virt. eigenvalues -- 2.22315 2.24742 2.27982 2.30515 2.49448 Alpha virt. eigenvalues -- 2.50506 2.59205 2.61031 2.61904 2.66455 Alpha virt. eigenvalues -- 2.73552 2.79910 2.90842 2.95330 3.00350 Alpha virt. eigenvalues -- 3.12329 3.20121 3.93506 3.97147 4.07777 Alpha virt. eigenvalues -- 4.31379 4.33415 4.42588 4.78299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221355 0.464604 -0.097254 0.358019 -0.029677 0.337125 2 C 0.464604 5.221355 -0.097254 -0.029677 0.358019 -0.028172 3 O -0.097254 -0.097254 8.316691 0.002361 0.002361 0.229132 4 H 0.358019 -0.029677 0.002361 0.501449 -0.001874 -0.027247 5 H -0.029677 0.358019 0.002361 -0.001874 0.501449 0.004140 6 C 0.337125 -0.028172 0.229132 -0.027247 0.004140 4.302491 7 O -0.069339 0.004171 -0.062945 -0.000045 -0.000037 0.608768 8 C -0.028172 0.337125 0.229132 0.004140 -0.027247 -0.038066 9 O 0.004171 -0.069339 -0.062945 -0.000037 -0.000045 -0.000106 7 8 9 1 C -0.069339 -0.028172 0.004171 2 C 0.004171 0.337125 -0.069339 3 O -0.062945 0.229132 -0.062945 4 H -0.000045 0.004140 -0.000037 5 H -0.000037 -0.027247 -0.000045 6 C 0.608768 -0.038066 -0.000106 7 O 7.933932 -0.000106 -0.000026 8 C -0.000106 4.302491 0.608768 9 O -0.000026 0.608768 7.933932 Mulliken atomic charges: 1 1 C -0.160832 2 C -0.160832 3 O -0.459279 4 H 0.192910 5 H 0.192910 6 C 0.611934 7 O -0.414374 8 C 0.611934 9 O -0.414374 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032079 2 C 0.032079 3 O -0.459279 6 C 0.611934 7 O -0.414374 8 C 0.611934 9 O -0.414374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.085781 2 C -0.085781 3 O -0.784444 4 H 0.086389 5 H 0.086389 6 C 1.035345 7 O -0.643731 8 C 1.035345 9 O -0.643731 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000609 2 C 0.000609 3 O -0.784444 4 H 0.000000 5 H 0.000000 6 C 1.035345 7 O -0.643731 8 C 1.035345 9 O -0.643731 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 611.6572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 4.0731 Z= 0.0000 Tot= 4.0731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7055 YY= -35.6232 ZZ= -46.9578 XY= -0.0011 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0566 YY= 4.1390 ZZ= -7.1957 XY= -0.0011 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= 4.4622 ZZZ= 0.0000 XYY= -0.0054 XXY= -4.2879 XXZ= 0.0000 XZZ= -0.0014 YZZ= 11.1324 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0817 YYYY= -199.1449 ZZZZ= -547.7018 XXXY= 0.0267 XXXZ= 0.0000 YYYX= 0.0146 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.5495 XXZZ= -80.8821 YYZZ= -108.4931 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0045 N-N= 2.743769708225D+02 E-N=-1.436298865738D+03 KE= 3.759879008826D+02 Symmetry A' KE= 2.247408277138D+02 Symmetry A" KE= 1.512470731688D+02 Exact polarizability: 19.919 -0.006 41.296 0.000 0.000 71.225 Approx polarizability: 29.984 -0.008 59.994 0.000 0.000 141.981 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.9420 -9.2589 -0.0010 -0.0005 0.0001 9.9575 Low frequencies --- 167.4848 263.8989 400.3288 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 167.4838 263.8989 400.3288 Red. masses -- 15.3946 4.1736 12.9156 Frc consts -- 0.2544 0.1713 1.2195 IR Inten -- 3.0215 0.0000 10.6206 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.32 0.00 0.00 0.00 0.24 0.02 2 6 0.08 0.00 0.00 -0.32 0.00 0.00 0.00 0.24 -0.02 3 8 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.00 4 1 -0.12 0.00 0.00 0.60 0.00 0.00 0.00 0.29 -0.04 5 1 -0.12 0.00 0.00 -0.60 0.00 0.00 0.00 0.29 0.04 6 6 0.11 0.00 0.00 0.13 0.00 0.00 0.00 0.13 -0.02 7 8 -0.48 0.00 0.00 -0.14 0.00 0.00 0.00 -0.47 -0.25 8 6 0.11 0.00 0.00 -0.13 0.00 0.00 0.00 0.13 0.02 9 8 -0.48 0.00 0.00 0.14 0.00 0.00 0.00 -0.47 0.25 4 5 6 A" A' A' Frequencies -- 558.2876 636.5318 639.8577 Red. masses -- 4.7683 10.6724 2.5054 Frc consts -- 0.8757 2.5477 0.6044 IR Inten -- 2.3435 0.5015 0.7892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 -0.16 0.00 -0.03 0.03 -0.01 0.00 0.00 2 6 0.00 -0.17 -0.16 0.00 -0.03 -0.03 -0.01 0.00 0.00 3 8 0.00 0.00 0.14 0.00 0.25 0.00 0.15 0.00 0.00 4 1 0.00 0.40 -0.43 0.01 0.24 -0.28 0.66 0.00 0.00 5 1 0.00 -0.40 -0.43 0.01 0.24 0.28 0.66 0.00 0.00 6 6 0.00 0.13 0.13 0.00 0.02 0.38 -0.22 0.00 0.00 7 8 0.00 -0.23 -0.02 0.00 -0.13 0.40 0.06 0.00 0.00 8 6 0.00 -0.13 0.13 0.00 0.02 -0.38 -0.22 0.00 0.00 9 8 0.00 0.23 -0.02 0.00 -0.13 -0.40 0.06 0.00 0.00 7 8 9 A" A" A' Frequencies -- 703.0340 762.0631 853.4672 Red. masses -- 8.8112 8.3009 1.8567 Frc consts -- 2.5659 2.8403 0.7968 IR Inten -- 34.6531 0.0000 68.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.35 -0.21 0.00 0.00 0.12 0.00 0.00 2 6 0.00 -0.22 0.35 0.21 0.00 0.00 0.12 0.00 0.00 3 8 0.00 0.00 -0.10 0.00 0.00 0.00 0.05 0.00 0.00 4 1 0.00 0.25 0.32 -0.42 0.00 0.00 -0.68 0.00 0.00 5 1 0.00 -0.25 0.32 0.42 0.00 0.00 -0.68 0.00 0.00 6 6 0.00 0.33 -0.03 0.51 0.00 0.00 -0.14 0.00 0.00 7 8 0.00 0.06 -0.21 -0.13 0.00 0.00 0.03 0.00 0.00 8 6 0.00 -0.33 -0.03 -0.51 0.00 0.00 -0.14 0.00 0.00 9 8 0.00 -0.06 -0.21 0.13 0.00 0.00 0.03 0.00 0.00 10 11 12 A' A" A" Frequencies -- 877.2379 912.2106 977.6895 Red. masses -- 9.4393 9.0151 1.2856 Frc consts -- 4.2798 4.4199 0.7240 IR Inten -- 6.0352 112.6900 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.44 0.01 0.00 -0.12 0.01 -0.11 0.00 0.00 2 6 0.00 0.44 -0.01 0.00 0.12 0.01 0.11 0.00 0.00 3 8 0.00 -0.48 0.00 0.00 0.00 0.62 0.00 0.00 0.00 4 1 0.00 0.39 0.12 0.00 -0.37 0.29 0.70 0.00 0.00 5 1 0.00 0.39 -0.12 0.00 0.37 0.29 -0.70 0.00 0.00 6 6 0.00 -0.07 0.07 0.00 0.01 -0.18 0.00 0.00 0.00 7 8 0.00 -0.07 0.10 0.00 -0.01 -0.20 0.00 0.00 0.00 8 6 0.00 -0.07 -0.07 0.00 -0.01 -0.18 0.00 0.00 0.00 9 8 0.00 -0.07 -0.10 0.00 0.01 -0.20 0.00 0.00 0.00 13 14 15 A" A' A' Frequencies -- 1065.5292 1086.1896 1278.0073 Red. masses -- 3.2624 1.1616 6.9619 Frc consts -- 2.1823 0.8075 6.6996 IR Inten -- 48.7074 22.1543 158.6074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 -0.09 0.00 0.04 0.04 0.00 0.13 -0.04 2 6 0.00 0.17 -0.09 0.00 0.04 -0.04 0.00 0.13 0.04 3 8 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.26 0.00 4 1 0.00 -0.54 0.33 0.00 -0.40 0.58 0.00 0.37 -0.32 5 1 0.00 0.54 0.33 0.00 -0.40 -0.58 0.00 0.37 0.32 6 6 0.00 0.22 0.11 0.00 -0.03 -0.01 0.00 -0.41 -0.16 7 8 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 0.06 0.05 8 6 0.00 -0.22 0.11 0.00 -0.03 0.01 0.00 -0.41 0.16 9 8 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 0.06 -0.05 16 17 18 A" A' A" Frequencies -- 1341.8538 1666.0874 1867.2586 Red. masses -- 1.7672 6.6338 12.8611 Frc consts -- 1.8748 10.8494 26.4202 IR Inten -- 2.5790 2.9075 557.5869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 -0.07 0.00 -0.04 0.50 0.00 0.03 -0.05 2 6 0.00 -0.16 -0.07 0.00 -0.04 -0.50 0.00 -0.03 -0.05 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 -0.36 0.58 0.00 0.49 -0.01 0.00 -0.07 0.10 5 1 0.00 0.36 0.58 0.00 0.49 0.01 0.00 0.07 0.10 6 6 0.00 -0.04 -0.02 0.00 -0.03 0.00 0.00 -0.27 0.51 7 8 0.00 -0.01 0.03 0.00 0.03 -0.03 0.00 0.15 -0.35 8 6 0.00 0.04 -0.02 0.00 -0.03 0.00 0.00 0.27 0.51 9 8 0.00 0.01 0.03 0.00 0.03 0.03 0.00 -0.15 -0.35 19 20 21 A' A" A' Frequencies -- 1929.1040 3263.8366 3283.6073 Red. masses -- 12.6086 1.0895 1.1087 Frc consts -- 27.6458 6.8380 7.0434 IR Inten -- 56.8628 0.1152 0.1634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 0.00 -0.05 -0.04 0.00 -0.05 -0.05 2 6 0.00 -0.03 -0.04 0.00 0.05 -0.04 0.00 -0.05 0.05 3 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.07 -0.12 0.00 0.54 0.45 0.00 0.54 0.45 5 1 0.00 0.07 0.12 0.00 -0.54 0.45 0.00 0.54 -0.45 6 6 0.00 0.23 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.14 0.33 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.23 0.54 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.14 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.75370 737.282761001.03646 X 0.00000 -0.00027 1.00000 Y 0.00000 1.00000 0.00027 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32839 0.11748 0.08652 Rotational constants (GHZ): 6.84252 2.44783 1.80287 Zero-point vibrational energy 146743.3 (Joules/Mol) 35.07249 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 240.97 379.69 575.98 803.25 915.83 (Kelvin) 920.61 1011.51 1096.44 1227.95 1262.15 1312.47 1406.68 1533.06 1562.78 1838.77 1930.63 2397.13 2686.57 2775.55 4695.93 4724.37 Zero-point correction= 0.055892 (Hartree/Particle) Thermal correction to Energy= 0.061076 Thermal correction to Enthalpy= 0.062020 Thermal correction to Gibbs Free Energy= 0.026817 Sum of electronic and zero-point Energies= -379.233653 Sum of electronic and thermal Energies= -379.228469 Sum of electronic and thermal Enthalpies= -379.227524 Sum of electronic and thermal Free Energies= -379.262727 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.326 18.569 74.090 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.548 12.607 7.665 Vibration 1 0.624 1.882 2.464 Vibration 2 0.670 1.739 1.636 Vibration 3 0.766 1.469 0.961 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.462280D-12 -12.335094 -28.402605 Total V=0 0.236151D+14 13.373190 30.792907 Vib (Bot) 0.767575D-25 -25.114879 -57.829146 Vib (Bot) 1 0.120424D+01 0.080712 0.185847 Vib (Bot) 2 0.734588D+00 -0.133956 -0.308445 Vib (Bot) 3 0.445118D+00 -0.351525 -0.809416 Vib (Bot) 4 0.278855D+00 -0.554621 -1.277062 Vib (V=0) 0.392107D+01 0.593405 1.366366 Vib (V=0) 1 0.180391D+01 0.256216 0.589958 Vib (V=0) 2 0.138861D+01 0.142579 0.328300 Vib (V=0) 3 0.116943D+01 0.067972 0.156512 Vib (V=0) 4 0.107250D+01 0.030399 0.069996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157938D+06 5.198488 11.969960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019758 0.000087572 -0.000014320 2 6 0.000030542 0.000084739 -0.000012282 3 8 -0.000011208 -0.000207676 -0.000012086 4 1 -0.000041461 -0.000052876 0.000005318 5 1 0.000034707 -0.000057167 0.000008404 6 6 0.000001551 0.000020648 0.000011716 7 8 -0.000079315 0.000056638 -0.000002530 8 6 -0.000000166 0.000020745 0.000011647 9 8 0.000085109 0.000047377 0.000004132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207676 RMS 0.000057464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142475 RMS 0.000054912 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01255 0.01285 0.01739 0.01993 0.05506 Eigenvalues --- 0.05931 0.09195 0.10202 0.13156 0.21007 Eigenvalues --- 0.21826 0.23566 0.24853 0.30068 0.31240 Eigenvalues --- 0.34359 0.37703 0.37775 0.59053 0.93241 Eigenvalues --- 0.94370 Angle between quadratic step and forces= 36.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048750 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 7.45D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52393 0.00004 0.00000 0.00002 0.00002 2.52395 R2 2.04517 -0.00002 0.00000 -0.00005 -0.00005 2.04512 R3 2.81784 0.00002 0.00000 0.00006 0.00006 2.81789 R4 2.04517 -0.00002 0.00000 -0.00005 -0.00005 2.04512 R5 2.81784 0.00002 0.00000 0.00006 0.00006 2.81789 R6 2.63328 0.00014 0.00000 0.00042 0.00042 2.63370 R7 2.63328 0.00014 0.00000 0.00042 0.00042 2.63370 R8 2.26343 0.00006 0.00000 0.00004 0.00004 2.26347 R9 2.26343 0.00006 0.00000 0.00004 0.00004 2.26347 A1 2.26500 0.00006 0.00000 0.00081 0.00081 2.26581 A2 1.88732 0.00001 0.00000 -0.00002 -0.00002 1.88730 A3 2.13087 -0.00007 0.00000 -0.00079 -0.00079 2.13008 A4 2.26500 0.00006 0.00000 0.00081 0.00081 2.26581 A5 1.88732 0.00001 0.00000 -0.00002 -0.00002 1.88730 A6 2.13087 -0.00007 0.00000 -0.00079 -0.00079 2.13008 A7 1.89624 -0.00009 0.00000 -0.00048 -0.00048 1.89576 A8 1.87695 0.00004 0.00000 0.00026 0.00026 1.87721 A9 2.26490 -0.00011 0.00000 -0.00056 -0.00056 2.26434 A10 2.14134 0.00007 0.00000 0.00030 0.00030 2.14164 A11 1.87695 0.00004 0.00000 0.00026 0.00026 1.87721 A12 2.26490 -0.00011 0.00000 -0.00056 -0.00056 2.26434 A13 2.14134 0.00007 0.00000 0.00030 0.00030 2.14164 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14129 -0.00001 0.00000 -0.00031 -0.00031 3.14159 D3 3.14129 0.00001 0.00000 0.00031 0.00031 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D6 -3.14147 0.00000 0.00000 -0.00012 -0.00012 -3.14159 D7 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D8 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D9 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D10 3.14147 0.00000 0.00000 0.00012 0.00012 3.14159 D11 -3.14143 0.00000 0.00000 -0.00016 -0.00016 3.14159 D12 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D13 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D14 3.14140 0.00000 0.00000 0.00019 0.00019 3.14159 D15 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D16 -3.14140 0.00000 0.00000 -0.00019 -0.00019 -3.14159 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001311 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-2.912318D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3356 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0823 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4911 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0823 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4911 -DE/DX = 0.0 ! ! R6 R(3,6) 1.3935 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.3935 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.1978 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.1978 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 129.7748 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 108.1356 -DE/DX = 0.0 ! ! A3 A(4,1,6) 122.0896 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 129.7748 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 108.1356 -DE/DX = 0.0 ! ! A6 A(5,2,8) 122.0896 -DE/DX = -0.0001 ! ! A7 A(6,3,8) 108.6463 -DE/DX = -0.0001 ! ! A8 A(1,6,3) 107.5412 -DE/DX = 0.0 ! ! A9 A(1,6,7) 129.7691 -DE/DX = -0.0001 ! ! A10 A(3,6,7) 122.6897 -DE/DX = 0.0001 ! ! A11 A(2,8,3) 107.5412 -DE/DX = 0.0 ! ! A12 A(2,8,9) 129.7691 -DE/DX = -0.0001 ! ! A13 A(3,8,9) 122.6897 -DE/DX = 0.0001 ! ! D1 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 180.0176 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -180.0176 -DE/DX = 0.0 ! ! D4 D(6,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0068 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.9933 -DE/DX = 0.0 ! ! D7 D(4,1,6,3) -180.0091 -DE/DX = 0.0 ! ! D8 D(4,1,6,7) -0.0092 -DE/DX = 0.0 ! ! D9 D(1,2,8,3) -0.0068 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) 179.9933 -DE/DX = 0.0 ! ! D11 D(5,2,8,3) 180.0091 -DE/DX = 0.0 ! ! D12 D(5,2,8,9) 0.0092 -DE/DX = 0.0 ! ! D13 D(8,3,6,1) -0.0111 -DE/DX = 0.0 ! ! D14 D(8,3,6,7) 179.989 -DE/DX = 0.0 ! ! D15 D(6,3,8,2) 0.0111 -DE/DX = 0.0 ! ! D16 D(6,3,8,9) -179.989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-139|Freq|RB3LYP|6-31G(d)|C4H2O3|HL1910|20-Mar-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||MS opt||0,1|C,-0.831784969,-0.7498893484,-0.0154822627|C,0.5006158506,-0. 824939596,0.0385036145|O,-0.2891068891,-3.0132688218,-0.0342358497|H,- 1.4764345787,0.1193537298,-0.0266003755|H,1.2374392689,-0.0335108595,0 .0833596742|C,-1.3733102468,-2.1383900178,-0.0634164871|O,-2.508481641 2,-2.5166269734,-0.1176191779|C,0.885146695,-2.2656023026,0.0280910964 |O,1.9714055494,-2.7689659376,0.063895751||Version=EM64W-G09RevC.01|St ate=1-A'|HF=-379.2895444|RMSD=1.865e-009|RMSF=5.746e-005|ZeroPoint=0.0 558916|Thermal=0.0610758|Dipole=0.0887703,1.5996643,0.0329272|DipoleDe riv=-0.0565597,-0.1820551,-0.0017897,-0.2499015,-0.1075362,-0.0106655, 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 22:22:54 2013.