Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65112/Gau-19955.inp -scrdir=/home/scan-user-1/run/65112/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2857183.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.04058 2.56494 0. C 1.42017 2.56494 0. C 1.8349 3.9523 0. C 0.68083 4.7084 -0.00009 O -0.43867 3.87561 -0.00022 H 2.08468 1.70624 0.00011 H 2.86149 4.3058 0. O 0.37853 6.10608 -0.00015 O -0.97874 1.562 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 estimate D2E/DX2 ! ! R2 R(1,5) 1.3955 estimate D2E/DX2 ! ! R3 R(1,9) 1.43 estimate D2E/DX2 ! ! R4 R(2,3) 1.448 estimate D2E/DX2 ! ! R5 R(2,6) 1.0858 estimate D2E/DX2 ! ! R6 R(3,4) 1.3797 estimate D2E/DX2 ! ! R7 R(3,7) 1.0857 estimate D2E/DX2 ! ! R8 R(4,5) 1.3953 estimate D2E/DX2 ! ! R9 R(4,8) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.0851 estimate D2E/DX2 ! ! A2 A(2,1,9) 135.4644 estimate D2E/DX2 ! ! A3 A(5,1,9) 114.4505 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.6433 estimate D2E/DX2 ! ! A5 A(1,2,6) 127.7352 estimate D2E/DX2 ! ! A6 A(3,2,6) 125.6215 estimate D2E/DX2 ! ! A7 A(2,3,4) 106.588 estimate D2E/DX2 ! ! A8 A(2,3,7) 125.6441 estimate D2E/DX2 ! ! A9 A(4,3,7) 127.768 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.1235 estimate D2E/DX2 ! ! A11 A(3,4,8) 135.4359 estimate D2E/DX2 ! ! A12 A(5,4,8) 114.4407 estimate D2E/DX2 ! ! A13 A(1,5,4) 106.5602 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0097 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -179.9973 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.9992 estimate D2E/DX2 ! ! D4 D(9,1,2,6) -0.0078 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0117 estimate D2E/DX2 ! ! D6 D(9,1,5,4) 179.9964 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0039 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -179.9997 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -179.997 estimate D2E/DX2 ! ! D10 D(6,2,3,7) 0.0071 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0034 estimate D2E/DX2 ! ! D12 D(2,3,4,8) -179.9989 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 179.9924 estimate D2E/DX2 ! ! D14 D(7,3,4,8) -0.0031 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0092 estimate D2E/DX2 ! ! D16 D(8,4,5,1) -179.9942 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 0.040584 2.564935 0.000000 2 6 0 1.420166 2.564935 0.000000 3 6 0 1.834900 3.952302 0.000000 4 6 0 0.680834 4.708401 -0.000089 5 8 0 -0.438668 3.875612 -0.000222 6 1 0 2.084684 1.706239 0.000105 7 1 0 2.861487 4.305800 -0.000004 8 8 0 0.378527 6.106081 -0.000155 9 8 0 -0.978741 1.562001 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379582 0.000000 3 C 2.268118 1.448030 0.000000 4 C 2.237044 2.267390 1.379693 0.000000 5 O 1.395549 2.274453 2.274861 1.395286 0.000000 6 H 2.217139 1.085791 2.259910 3.314177 3.327685 7 H 3.314831 2.260092 1.085745 2.217507 3.328075 8 O 3.557235 3.691169 2.599959 1.430000 2.375458 9 O 1.430000 2.600122 3.691899 3.557249 2.375810 6 7 8 9 6 H 0.000000 7 H 2.713142 0.000000 8 O 4.719066 3.066937 0.000000 9 O 3.066819 4.719723 4.742451 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118642 -0.051183 0.000071 2 6 0 0.723682 1.270654 0.000071 3 6 0 -0.724348 1.270840 0.000071 4 6 0 -1.118402 -0.051384 -0.000018 5 8 0 0.000030 -0.885608 -0.000151 6 1 0 1.356191 2.153193 0.000176 7 1 0 -1.356951 2.153254 0.000067 8 8 0 -2.371033 -0.741179 -0.000084 9 8 0 2.371418 -0.740713 0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4721137 2.2343529 1.6609477 Standard basis: 6-31G(d) (6D, 7F) There are 109 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 264.3204933350 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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=19032853. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.165080103 A.U. after 17 cycles Convg = 0.2815D-08 -V/T = 2.0111 ********************************************************************** 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 -- -19.25260 -19.19095 -19.19089 -10.37091 -10.37089 Alpha occ. eigenvalues -- -10.28934 -10.28894 -1.15562 -0.98563 -0.96236 Alpha occ. eigenvalues -- -0.88039 -0.76505 -0.65057 -0.62588 -0.53528 Alpha occ. eigenvalues -- -0.50628 -0.50471 -0.44493 -0.43407 -0.42595 Alpha occ. eigenvalues -- -0.37456 -0.35117 -0.30679 -0.30132 -0.29146 Alpha virt. eigenvalues -- -0.18322 -0.01563 0.02009 0.06431 0.10379 Alpha virt. eigenvalues -- 0.10599 0.10794 0.19483 0.19529 0.25249 Alpha virt. eigenvalues -- 0.35755 0.39675 0.46539 0.47687 0.50189 Alpha virt. eigenvalues -- 0.51060 0.53933 0.54095 0.54643 0.56013 Alpha virt. eigenvalues -- 0.57887 0.64015 0.74445 0.77356 0.78869 Alpha virt. eigenvalues -- 0.80232 0.82585 0.91699 0.91789 0.96187 Alpha virt. eigenvalues -- 0.97105 0.99518 0.99967 1.00489 1.03109 Alpha virt. eigenvalues -- 1.09072 1.11300 1.26609 1.28712 1.30662 Alpha virt. eigenvalues -- 1.31877 1.36621 1.38020 1.43154 1.47071 Alpha virt. eigenvalues -- 1.62781 1.68619 1.70924 1.71943 1.77162 Alpha virt. eigenvalues -- 1.79117 1.80355 1.80397 1.81319 1.84270 Alpha virt. eigenvalues -- 1.90912 1.91185 1.93114 1.98882 1.99516 Alpha virt. eigenvalues -- 2.10963 2.18792 2.23241 2.23990 2.34841 Alpha virt. eigenvalues -- 2.38630 2.45236 2.47592 2.48705 2.50681 Alpha virt. eigenvalues -- 2.61732 2.64399 2.74627 2.85972 2.91591 Alpha virt. eigenvalues -- 3.03651 3.15766 3.80231 3.94891 3.94895 Alpha virt. eigenvalues -- 4.14378 4.20947 4.36615 4.61564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543443 0.312748 -0.011895 -0.046852 0.231233 -0.029868 2 C 0.312748 5.191649 0.439131 -0.011901 -0.085115 0.362874 3 C -0.011895 0.439131 5.191386 0.312715 -0.085125 -0.030637 4 C -0.046852 -0.011901 0.312715 4.543418 0.231417 0.004142 5 O 0.231233 -0.085115 -0.085125 0.231417 8.206206 0.002665 6 H -0.029868 0.362874 -0.030637 0.004142 0.002665 0.477627 7 H 0.004137 -0.030629 0.362936 -0.029858 0.002658 -0.001301 8 O 0.000670 0.002328 -0.054722 0.428495 -0.052992 -0.000012 9 O 0.428535 -0.054709 0.002328 0.000664 -0.052945 -0.000785 7 8 9 1 C 0.004137 0.000670 0.428535 2 C -0.030629 0.002328 -0.054709 3 C 0.362936 -0.054722 0.002328 4 C -0.029858 0.428495 0.000664 5 O 0.002658 -0.052992 -0.052945 6 H -0.001301 -0.000012 -0.000785 7 H 0.477495 -0.000788 -0.000012 8 O -0.000788 8.134918 -0.000010 9 O -0.000012 -0.000010 8.134817 Mulliken atomic charges: 1 1 C 0.567850 2 C -0.126376 3 C -0.126118 4 C 0.567760 5 O -0.398002 6 H 0.215294 7 H 0.215362 8 O -0.457888 9 O -0.457883 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.567850 2 C 0.088919 3 C 0.089245 4 C 0.567760 5 O -0.398002 8 O -0.457888 9 O -0.457883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 657.3284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 5.3037 Z= 0.0004 Tot= 5.3037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5627 YY= -34.9089 ZZ= -37.4480 XY= -0.0051 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9228 YY= 5.7310 ZZ= 3.1919 XY= -0.0051 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0056 YYY= 8.5320 ZZZ= -0.0009 XYY= -0.0046 XXY= 14.3940 XXZ= -0.0002 XZZ= 0.0003 YZZ= -4.0725 YYZ= 0.0008 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.3313 YYYY= -199.8734 ZZZZ= -32.2990 XXXY= -0.0201 XXXZ= -0.0103 YYYX= -0.0202 YYYZ= -0.0044 ZZZX= -0.0071 ZZZY= -0.0065 XXYY= -118.2655 XXZZ= -90.3139 YYZZ= -45.2156 XXYZ= -0.0013 YYXZ= -0.0019 ZZXY= 0.0005 N-N= 2.643204933350D+02 E-N=-1.415214604069D+03 KE= 3.749858751443D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.190942732 -0.090841600 -0.000027879 2 6 0.072730814 0.057411236 0.000014272 3 6 0.028907550 -0.087941486 0.000000332 4 6 -0.109694541 0.180832289 -0.000024708 5 8 0.024240372 -0.007327170 0.000020621 6 1 -0.004714629 0.001079238 -0.000001868 7 1 -0.004522555 0.001691676 0.000002391 8 8 0.050272974 -0.167105592 0.000010220 9 8 0.133722748 0.112201409 0.000006618 ------------------------------------------------------------------- Cartesian Forces: Max 0.190942732 RMS 0.078930414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.174012274 RMS 0.043510665 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 --- 0.01756 0.01839 0.01970 0.02089 0.02223 Eigenvalues --- 0.02252 0.16000 0.16000 0.22864 0.24722 Eigenvalues --- 0.25000 0.25000 0.35304 0.35309 0.36823 Eigenvalues --- 0.40989 0.40989 0.42525 0.44301 0.47425 Eigenvalues --- 0.49001 RFO step: Lambda=-1.32911681D-01 EMin= 1.75619889D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.04808676 RMS(Int)= 0.00089609 Iteration 2 RMS(Cart)= 0.00139870 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60703 0.04835 0.00000 0.04679 0.04678 2.65382 R2 2.63721 -0.01664 0.00000 -0.01698 -0.01697 2.62023 R3 2.70231 -0.17401 0.00000 -0.19358 -0.19358 2.50873 R4 2.73638 -0.06828 0.00000 -0.07939 -0.07940 2.65699 R5 2.05185 -0.00374 0.00000 -0.00465 -0.00465 2.04720 R6 2.60724 0.04829 0.00000 0.04673 0.04673 2.65397 R7 2.05176 -0.00373 0.00000 -0.00463 -0.00463 2.04713 R8 2.63671 -0.01659 0.00000 -0.01693 -0.01692 2.61978 R9 2.70231 -0.17396 0.00000 -0.19351 -0.19351 2.50879 A1 1.92135 0.00236 0.00000 0.00359 0.00359 1.92494 A2 2.36430 -0.01984 0.00000 -0.03122 -0.03122 2.33308 A3 1.99754 0.01748 0.00000 0.02763 0.02762 2.02516 A4 1.86128 0.00072 0.00000 0.00160 0.00159 1.86286 A5 2.22940 -0.00351 0.00000 -0.00729 -0.00728 2.22212 A6 2.19251 0.00279 0.00000 0.00569 0.00569 2.19820 A7 1.86031 0.00094 0.00000 0.00196 0.00195 1.86226 A8 2.19290 0.00268 0.00000 0.00552 0.00552 2.19842 A9 2.22997 -0.00362 0.00000 -0.00748 -0.00747 2.22250 A10 1.92202 0.00222 0.00000 0.00336 0.00336 1.92538 A11 2.36380 -0.01977 0.00000 -0.03110 -0.03111 2.33270 A12 1.99737 0.01755 0.00000 0.02775 0.02774 2.02511 A13 1.85983 -0.00625 0.00000 -0.01051 -0.01049 1.84934 D1 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D2 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 -0.00014 0.00001 0.00000 0.00002 0.00002 -0.00012 D5 -0.00020 0.00001 0.00000 0.00003 0.00003 -0.00018 D6 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D7 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D10 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00012 D11 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D12 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D13 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 D14 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 D15 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D16 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14150 Item Value Threshold Converged? Maximum Force 0.174012 0.000450 NO RMS Force 0.043511 0.000300 NO Maximum Displacement 0.178414 0.001800 NO RMS Displacement 0.048163 0.001200 NO Predicted change in Energy=-6.200658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016624 2.584188 -0.000011 2 6 0 1.420961 2.586559 0.000001 3 6 0 1.823526 3.933713 -0.000004 4 6 0 0.650200 4.705534 -0.000096 5 8 0 -0.466412 3.883896 -0.000214 6 1 0 2.079171 1.726112 0.000110 7 1 0 2.845798 4.292166 -0.000003 8 8 0 0.412447 6.011669 -0.000148 9 8 0 -0.898539 1.622470 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404339 0.000000 3 C 2.255241 1.406016 0.000000 4 C 2.213940 2.254801 1.404423 0.000000 5 O 1.386566 2.290253 2.290480 1.386330 0.000000 6 H 2.233919 1.083333 2.222353 3.304378 3.337069 7 H 3.304756 2.222444 1.083295 2.234172 3.337277 8 O 3.450261 3.570501 2.511781 1.327597 2.302131 9 O 1.327564 2.511882 3.570922 3.450200 2.302343 6 7 8 9 6 H 0.000000 7 H 2.678125 0.000000 8 O 4.598257 2.979578 0.000000 9 O 2.979514 4.598624 4.580803 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107065 -0.085519 0.000060 2 6 0 0.702810 1.259376 0.000073 3 6 0 -0.703206 1.259482 0.000067 4 6 0 -1.106875 -0.085677 -0.000024 5 8 0 0.000007 -0.920378 -0.000143 6 1 0 1.338844 2.136343 0.000181 7 1 0 -1.339280 2.136374 0.000068 8 8 0 -2.290301 -0.687355 -0.000076 9 8 0 2.290502 -0.687103 0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6568750 2.3760023 1.7510202 Standard basis: 6-31G(d) (6D, 7F) There are 109 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 270.1582047308 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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=19032561. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.237185522 A.U. after 14 cycles Convg = 0.3871D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.153065745 -0.087722475 -0.000022902 2 6 0.057006136 0.046195979 0.000013075 3 6 0.022063975 -0.069933325 -0.000000203 4 6 -0.079749415 0.157426919 -0.000019173 5 8 0.021648923 -0.006549502 0.000015938 6 1 -0.004548459 -0.001201395 -0.000002116 7 1 -0.003132546 0.003507968 0.000002016 8 8 0.037921213 -0.127847709 0.000007479 9 8 0.101855919 0.086123541 0.000005886 ------------------------------------------------------------------- Cartesian Forces: Max 0.157426919 RMS 0.063584178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.132604830 RMS 0.033226239 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= -7.21D-02 DEPred=-6.20D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.16D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01755 0.01839 0.01975 0.02089 0.02215 Eigenvalues --- 0.02243 0.15128 0.16000 0.17504 0.22840 Eigenvalues --- 0.25000 0.25210 0.30581 0.35306 0.35335 Eigenvalues --- 0.37099 0.40989 0.42380 0.46327 0.47425 Eigenvalues --- 0.48917 RFO step: Lambda=-9.78099585D-03 EMin= 1.75498193D-02 Quartic linear search produced a step of 1.31887. Iteration 1 RMS(Cart)= 0.04725733 RMS(Int)= 0.02444739 Iteration 2 RMS(Cart)= 0.02437914 RMS(Int)= 0.00030348 Iteration 3 RMS(Cart)= 0.00013723 RMS(Int)= 0.00028706 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65382 0.03919 0.06170 0.02655 0.08809 2.74191 R2 2.62023 -0.00348 -0.02239 0.04124 0.01926 2.63949 R3 2.50873 -0.13260 -0.25530 -0.04473 -0.30004 2.20870 R4 2.65699 -0.04610 -0.10471 0.01735 -0.08785 2.56913 R5 2.04720 -0.00181 -0.00613 0.00607 -0.00005 2.04715 R6 2.65397 0.03915 0.06163 0.02657 0.08805 2.74203 R7 2.04713 -0.00180 -0.00610 0.00610 -0.00001 2.04712 R8 2.61978 -0.00342 -0.02232 0.04134 0.01943 2.63921 R9 2.50879 -0.13257 -0.25522 -0.04477 -0.29999 2.20880 A1 1.92494 -0.00602 0.00474 -0.07024 -0.06533 1.85961 A2 2.33308 -0.01507 -0.04117 0.00709 -0.03417 2.29892 A3 2.02516 0.02110 0.03643 0.06315 0.09950 2.12466 A4 1.86286 0.00445 0.00209 0.03110 0.03251 1.89538 A5 2.22212 -0.00667 -0.00960 -0.03795 -0.04722 2.17490 A6 2.19820 0.00222 0.00751 0.00685 0.01470 2.21291 A7 1.86226 0.00458 0.00257 0.03071 0.03260 1.89486 A8 2.19842 0.00216 0.00728 0.00706 0.01468 2.21311 A9 2.22250 -0.00674 -0.00985 -0.03777 -0.04728 2.17522 A10 1.92538 -0.00611 0.00443 -0.07005 -0.06544 1.85994 A11 2.33270 -0.01502 -0.04102 0.00706 -0.03405 2.29864 A12 2.02511 0.02114 0.03659 0.06299 0.09949 2.12460 A13 1.84934 0.00311 -0.01383 0.07848 0.06566 1.91499 D1 0.00015 -0.00001 -0.00003 0.00017 0.00014 0.00028 D2 -3.14156 0.00000 -0.00002 0.00012 0.00010 -3.14146 D3 3.14159 0.00000 0.00002 -0.00003 -0.00001 3.14158 D4 -0.00012 0.00001 0.00003 -0.00008 -0.00005 -0.00017 D5 -0.00018 0.00001 0.00004 -0.00022 -0.00018 -0.00036 D6 3.14154 0.00000 0.00001 -0.00005 -0.00004 3.14150 D7 -0.00006 0.00000 0.00001 -0.00006 -0.00005 -0.00011 D8 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D9 -3.14154 0.00000 0.00000 -0.00001 0.00000 -3.14154 D10 0.00012 0.00000 -0.00001 0.00003 0.00003 0.00014 D11 -0.00005 0.00000 0.00001 -0.00007 -0.00006 -0.00011 D12 -3.14158 0.00000 -0.00002 0.00006 0.00004 -3.14154 D13 3.14148 0.00000 0.00002 -0.00011 -0.00008 3.14139 D14 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D15 0.00014 0.00000 -0.00003 0.00018 0.00015 0.00029 D16 -3.14150 0.00000 -0.00001 0.00007 0.00006 -3.14144 Item Value Threshold Converged? Maximum Force 0.132605 0.000450 NO RMS Force 0.033226 0.000300 NO Maximum Displacement 0.213660 0.001800 NO RMS Displacement 0.060844 0.001200 NO Predicted change in Energy=-7.634290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037977 2.563812 0.000031 2 6 0 1.412128 2.613439 -0.000013 3 6 0 1.801372 3.916052 0.000012 4 6 0 0.615746 4.752558 -0.000075 5 8 0 -0.481356 3.888330 -0.000298 6 1 0 2.057607 1.743437 0.000079 7 1 0 2.818265 4.289481 0.000002 8 8 0 0.483467 5.913897 -0.000133 9 8 0 -0.785475 1.665301 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450954 0.000000 3 C 2.282928 1.359526 0.000000 4 C 2.284287 2.282554 1.451017 0.000000 5 O 1.396758 2.282680 2.282897 1.396612 0.000000 6 H 2.250442 1.083304 2.187673 3.336731 3.323687 7 H 3.337072 2.187770 1.083291 2.250672 3.323916 8 O 3.390424 3.428619 2.393378 1.168848 2.243614 9 O 1.168792 2.393413 3.428944 3.390365 2.243734 6 7 8 9 6 H 0.000000 7 H 2.657243 0.000000 8 O 4.457651 2.844293 0.000000 9 O 2.844155 4.457944 4.434048 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142219 -0.144207 0.000102 2 6 0 0.679607 1.231023 0.000058 3 6 0 -0.679918 1.231138 0.000082 4 6 0 -1.142068 -0.144314 -0.000005 5 8 0 0.000024 -0.948150 -0.000228 6 1 0 1.328456 2.098515 0.000150 7 1 0 -1.328787 2.098599 0.000072 8 8 0 -2.216955 -0.603467 -0.000063 9 8 0 2.217092 -0.603252 0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0585062 2.4871995 1.8391425 Standard basis: 6-31G(d) (6D, 7F) There are 109 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 277.3558724067 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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=19032853. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.283327060 A.U. after 14 cycles Convg = 0.3198D-08 -V/T = 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012312380 0.047216315 -0.000044016 2 6 0.035443000 0.020709093 0.000023315 3 6 0.018074447 -0.036793106 0.000000267 4 6 -0.015533779 -0.046045006 -0.000020168 5 8 -0.009000104 0.002645039 0.000025207 6 1 -0.002529031 -0.001184462 -0.000002177 7 1 -0.001469109 0.002379399 0.000002181 8 8 -0.002611604 0.059196620 0.000002876 9 8 -0.034686200 -0.048123891 0.000012515 ------------------------------------------------------------------- Cartesian Forces: Max 0.059196620 RMS 0.023759309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059178791 RMS 0.015490465 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.61D-02 DEPred=-7.63D-02 R= 6.04D-01 SS= 1.41D+00 RLast= 4.96D-01 DXNew= 8.4853D-01 1.4879D+00 Trust test= 6.04D-01 RLast= 4.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01739 0.01828 0.01962 0.02076 0.02197 Eigenvalues --- 0.02225 0.15931 0.16000 0.22765 0.24203 Eigenvalues --- 0.25000 0.25564 0.35298 0.35307 0.36112 Eigenvalues --- 0.40989 0.42698 0.43287 0.46138 0.47402 Eigenvalues --- 0.71462 RFO step: Lambda=-9.63216058D-03 EMin= 1.73909063D-02 Quartic linear search produced a step of -0.15038. Iteration 1 RMS(Cart)= 0.02375618 RMS(Int)= 0.00045511 Iteration 2 RMS(Cart)= 0.00056444 RMS(Int)= 0.00001692 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74191 0.02643 -0.01325 0.07070 0.05747 2.79937 R2 2.63949 0.00377 -0.00290 0.00840 0.00548 2.64497 R3 2.20870 0.05918 0.04512 0.01704 0.06215 2.27085 R4 2.56913 -0.02216 0.01321 -0.08360 -0.07036 2.49877 R5 2.04715 -0.00056 0.00001 -0.00224 -0.00224 2.04491 R6 2.74203 0.02642 -0.01324 0.07068 0.05745 2.79948 R7 2.04712 -0.00056 0.00000 -0.00224 -0.00224 2.04489 R8 2.63921 0.00380 -0.00292 0.00848 0.00553 2.64475 R9 2.20880 0.05911 0.04511 0.01692 0.06203 2.27084 A1 1.85961 0.00360 0.00982 -0.00516 0.00465 1.86426 A2 2.29892 -0.00634 0.00514 -0.03795 -0.03281 2.26611 A3 2.12466 0.00274 -0.01496 0.04311 0.02815 2.15282 A4 1.89538 0.00002 -0.00489 0.00805 0.00320 1.89857 A5 2.17490 -0.00281 0.00710 -0.03108 -0.02400 2.15090 A6 2.21291 0.00279 -0.00221 0.02304 0.02080 2.23371 A7 1.89486 0.00014 -0.00490 0.00860 0.00374 1.89860 A8 2.21311 0.00273 -0.00221 0.02278 0.02056 2.23366 A9 2.17522 -0.00288 0.00711 -0.03138 -0.02430 2.15092 A10 1.85994 0.00353 0.00984 -0.00551 0.00432 1.86426 A11 2.29864 -0.00630 0.00512 -0.03773 -0.03261 2.26604 A12 2.12460 0.00277 -0.01496 0.04324 0.02828 2.15289 A13 1.91499 -0.00730 -0.00987 -0.00598 -0.01591 1.89908 D1 0.00028 -0.00001 -0.00002 -0.00016 -0.00018 0.00011 D2 -3.14146 -0.00001 -0.00001 -0.00011 -0.00013 -3.14159 D3 3.14158 0.00001 0.00000 0.00021 0.00020 -3.14141 D4 -0.00017 0.00001 0.00001 0.00025 0.00025 0.00008 D5 -0.00036 0.00001 0.00003 0.00018 0.00021 -0.00014 D6 3.14150 0.00000 0.00001 -0.00012 -0.00012 3.14138 D7 -0.00011 0.00000 0.00001 0.00007 0.00008 -0.00003 D8 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D9 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D10 0.00014 0.00000 0.00000 -0.00002 -0.00003 0.00011 D11 -0.00011 0.00000 0.00001 0.00004 0.00005 -0.00006 D12 -3.14154 -0.00001 -0.00001 -0.00014 -0.00014 3.14150 D13 3.14139 0.00001 0.00001 0.00010 0.00011 3.14150 D14 -0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00012 D15 0.00029 -0.00001 -0.00002 -0.00014 -0.00016 0.00013 D16 -3.14144 0.00000 -0.00001 0.00001 0.00000 -3.14144 Item Value Threshold Converged? Maximum Force 0.059179 0.000450 NO RMS Force 0.015490 0.000300 NO Maximum Displacement 0.084239 0.001800 NO RMS Displacement 0.023858 0.001200 NO Predicted change in Energy=-6.809543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049911 2.571696 -0.000081 2 6 0 1.430408 2.627319 -0.000014 3 6 0 1.808799 3.894314 -0.000019 4 6 0 0.601404 4.752683 -0.000127 5 8 0 -0.504815 3.895367 -0.000267 6 1 0 2.057097 1.745137 0.000123 7 1 0 2.816639 4.288289 0.000015 8 8 0 0.508704 5.950777 -0.000081 9 8 0 -0.784549 1.620724 0.000073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481364 0.000000 3 C 2.281255 1.322292 0.000000 4 C 2.276163 2.281320 1.481419 0.000000 5 O 1.399658 2.313662 2.313614 1.399540 0.000000 6 H 2.263334 1.082120 2.163473 3.341314 3.344679 7 H 3.341228 2.163437 1.082108 2.263389 3.344614 8 O 3.424944 3.448900 2.432959 1.201675 2.291709 9 O 1.201683 2.432955 3.448865 3.424914 2.291779 6 7 8 9 6 H 0.000000 7 H 2.654153 0.000000 8 O 4.481621 2.844368 0.000000 9 O 2.844368 4.481569 4.519056 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138088 -0.158309 -0.000011 2 6 0 0.661182 1.244188 0.000057 3 6 0 -0.661110 1.244193 0.000051 4 6 0 -1.138075 -0.158343 -0.000057 5 8 0 -0.000055 -0.972971 -0.000197 6 1 0 1.327139 2.097116 0.000193 7 1 0 -1.327014 2.097146 0.000085 8 8 0 -2.259540 -0.590013 -0.000011 9 8 0 2.259516 -0.590096 0.000143 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9494183 2.4244724 1.7974045 Standard basis: 6-31G(d) (6D, 7F) There are 109 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 274.3261142658 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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=19032853. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.288878757 A.U. after 13 cycles Convg = 0.4289D-08 -V/T = 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005905675 -0.001567448 0.000004907 2 6 0.002415838 -0.015531609 0.000004852 3 6 0.010528880 0.011669408 -0.000004142 4 6 -0.004024602 0.004524726 -0.000001932 5 8 -0.002139143 0.000605366 0.000004642 6 1 -0.001813737 -0.001636547 -0.000002436 7 1 -0.000611494 0.002369732 0.000002631 8 8 -0.001490163 -0.007778228 -0.000002544 9 8 0.003040096 0.007344599 -0.000005978 ------------------------------------------------------------------- Cartesian Forces: Max 0.015531609 RMS 0.005131279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015341104 RMS 0.003839379 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 2 3 4 DE= -5.55D-03 DEPred=-6.81D-03 R= 8.15D-01 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.4270D+00 4.7819D-01 Trust test= 8.15D-01 RLast= 1.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01730 0.01823 0.01964 0.02073 0.02188 Eigenvalues --- 0.02213 0.14062 0.16000 0.22737 0.23418 Eigenvalues --- 0.25000 0.25733 0.35072 0.35306 0.35439 Eigenvalues --- 0.40989 0.41513 0.42597 0.47276 0.47413 Eigenvalues --- 0.94787 RFO step: Lambda=-1.06352212D-03 EMin= 1.73000960D-02 Quartic linear search produced a step of -0.11325. Iteration 1 RMS(Cart)= 0.01483960 RMS(Int)= 0.00011190 Iteration 2 RMS(Cart)= 0.00012256 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79937 0.00490 -0.00651 0.02062 0.01412 2.81349 R2 2.64497 -0.00243 -0.00062 -0.00403 -0.00468 2.64029 R3 2.27085 -0.00767 -0.00704 0.00166 -0.00538 2.26547 R4 2.49877 0.01534 0.00797 0.02413 0.03213 2.53090 R5 2.04491 0.00028 0.00025 0.00039 0.00064 2.04555 R6 2.79948 0.00488 -0.00651 0.02058 0.01408 2.81356 R7 2.04489 0.00029 0.00025 0.00041 0.00067 2.04555 R8 2.64475 -0.00239 -0.00063 -0.00393 -0.00459 2.64016 R9 2.27084 -0.00764 -0.00703 0.00169 -0.00533 2.26551 A1 1.86426 0.00404 -0.00053 0.01443 0.01389 1.87815 A2 2.26611 0.00035 0.00372 -0.00417 -0.00045 2.26566 A3 2.15282 -0.00438 -0.00319 -0.01026 -0.01344 2.13937 A4 1.89857 -0.00415 -0.00036 -0.01056 -0.01087 1.88770 A5 2.15090 -0.00040 0.00272 -0.01215 -0.00945 2.14145 A6 2.23371 0.00456 -0.00236 0.02270 0.02032 2.25403 A7 1.89860 -0.00416 -0.00042 -0.01050 -0.01087 1.88773 A8 2.23366 0.00457 -0.00233 0.02270 0.02034 2.25401 A9 2.15092 -0.00040 0.00275 -0.01220 -0.00947 2.14145 A10 1.86426 0.00404 -0.00049 0.01438 0.01388 1.87814 A11 2.26604 0.00035 0.00369 -0.00413 -0.00043 2.26560 A12 2.15289 -0.00439 -0.00320 -0.01025 -0.01345 2.13944 A13 1.89908 0.00024 0.00180 -0.00775 -0.00602 1.89306 D1 0.00011 0.00000 0.00002 -0.00008 -0.00006 0.00004 D2 -3.14159 0.00000 0.00001 0.00002 0.00004 -3.14155 D3 -3.14141 0.00000 -0.00002 -0.00012 -0.00014 -3.14155 D4 0.00008 0.00000 -0.00003 -0.00001 -0.00004 0.00004 D5 -0.00014 0.00000 -0.00002 0.00012 0.00010 -0.00004 D6 3.14138 0.00000 0.00001 0.00015 0.00017 3.14155 D7 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14157 D10 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00001 D11 -0.00006 0.00000 -0.00001 0.00007 0.00006 0.00000 D12 3.14150 0.00000 0.00002 0.00002 0.00003 3.14154 D13 3.14150 0.00000 -0.00001 0.00008 0.00007 3.14156 D14 -0.00012 0.00000 0.00001 0.00003 0.00004 -0.00008 D15 0.00013 0.00000 0.00002 -0.00012 -0.00010 0.00003 D16 -3.14144 0.00000 0.00000 -0.00007 -0.00008 -3.14151 Item Value Threshold Converged? Maximum Force 0.015341 0.000450 NO RMS Force 0.003839 0.000300 NO Maximum Displacement 0.047553 0.001800 NO RMS Displacement 0.014797 0.001200 NO Predicted change in Energy=-6.242056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048503 2.575915 -0.000046 2 6 0 1.439802 2.615638 0.000024 3 6 0 1.823063 3.898925 -0.000008 4 6 0 0.600288 4.748372 -0.000136 5 8 0 -0.506582 3.895871 -0.000178 6 1 0 2.048622 1.720619 0.000091 7 1 0 2.823006 4.313453 0.000021 8 8 0 0.495336 5.942623 -0.000148 9 8 0 -0.791254 1.634892 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488835 0.000000 3 C 2.291967 1.339297 0.000000 4 C 2.267267 2.292016 1.488871 0.000000 5 O 1.397182 2.329679 2.329646 1.397111 0.000000 6 H 2.264833 1.082461 2.189954 3.356332 3.355710 7 H 3.356278 2.189939 1.082461 2.264869 3.355672 8 O 3.410349 3.458446 2.437121 1.198854 2.278823 9 O 1.198835 2.437104 3.458396 3.410301 2.278830 6 7 8 9 6 H 0.000000 7 H 2.706005 0.000000 8 O 4.498669 2.841170 0.000000 9 O 2.841170 4.498619 4.495761 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133641 -0.157471 0.000024 2 6 0 0.669679 1.257227 0.000094 3 6 0 -0.669617 1.257228 0.000062 4 6 0 -1.133626 -0.157492 -0.000066 5 8 0 -0.000029 -0.974118 -0.000108 6 1 0 1.353046 2.096710 0.000161 7 1 0 -1.352959 2.096731 0.000091 8 8 0 -2.247900 -0.599808 -0.000078 9 8 0 2.247861 -0.599873 0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8383595 2.4421677 1.7995121 Standard basis: 6-31G(d) (6D, 7F) There are 109 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 274.1117031481 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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=19032853. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.289487838 A.U. after 11 cycles Convg = 0.8091D-08 -V/T = 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002846008 -0.000097325 -0.000001903 2 6 0.002452818 0.004253652 0.000000343 3 6 -0.000281622 -0.004893537 -0.000003742 4 6 -0.002295731 0.001660477 0.000006507 5 8 0.002893255 -0.000877861 0.000000768 6 1 -0.000932431 -0.000386053 0.000001020 7 1 -0.000567848 0.000835880 0.000000601 8 8 0.000293781 -0.001913379 -0.000003127 9 8 0.001283787 0.001418146 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004893537 RMS 0.001751830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003491227 RMS 0.000937349 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.09D-04 DEPred=-6.24D-04 R= 9.76D-01 SS= 1.41D+00 RLast= 5.96D-02 DXNew= 1.4270D+00 1.7894D-01 Trust test= 9.76D-01 RLast= 5.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01723 0.01819 0.01967 0.02069 0.02190 Eigenvalues --- 0.02214 0.11819 0.16000 0.22756 0.23496 Eigenvalues --- 0.25000 0.26930 0.34304 0.35306 0.35319 Eigenvalues --- 0.40959 0.40995 0.42565 0.47409 0.56125 Eigenvalues --- 0.94091 RFO step: Lambda=-1.03313351D-04 EMin= 1.72304724D-02 Quartic linear search produced a step of -0.01476. Iteration 1 RMS(Cart)= 0.00373869 RMS(Int)= 0.00002216 Iteration 2 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81349 0.00054 -0.00021 0.00616 0.00595 2.81944 R2 2.64029 -0.00208 0.00007 -0.00436 -0.00429 2.63600 R3 2.26547 -0.00191 0.00008 -0.00311 -0.00303 2.26244 R4 2.53090 -0.00349 -0.00047 -0.00725 -0.00773 2.52318 R5 2.04555 -0.00021 -0.00001 -0.00048 -0.00049 2.04506 R6 2.81356 0.00052 -0.00021 0.00612 0.00591 2.81947 R7 2.04555 -0.00020 -0.00001 -0.00048 -0.00049 2.04507 R8 2.64016 -0.00206 0.00007 -0.00429 -0.00423 2.63593 R9 2.26551 -0.00193 0.00008 -0.00317 -0.00309 2.26242 A1 1.87815 -0.00029 -0.00021 -0.00035 -0.00055 1.87760 A2 2.26566 0.00000 0.00001 -0.00110 -0.00110 2.26457 A3 2.13937 0.00029 0.00020 0.00145 0.00165 2.14102 A4 1.88770 0.00008 0.00016 -0.00029 -0.00013 1.88757 A5 2.14145 -0.00105 0.00014 -0.00971 -0.00957 2.13188 A6 2.25403 0.00097 -0.00030 0.01000 0.00970 2.26373 A7 1.88773 0.00008 0.00016 -0.00031 -0.00015 1.88757 A8 2.25401 0.00097 -0.00030 0.01002 0.00972 2.26373 A9 2.14145 -0.00105 0.00014 -0.00971 -0.00957 2.13188 A10 1.87814 -0.00028 -0.00020 -0.00034 -0.00054 1.87760 A11 2.26560 0.00000 0.00001 -0.00109 -0.00108 2.26452 A12 2.13944 0.00028 0.00020 0.00142 0.00162 2.14106 A13 1.89306 0.00041 0.00009 0.00129 0.00138 1.89444 D1 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D2 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D3 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D4 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D6 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155 D7 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D8 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D9 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D12 3.14154 0.00000 0.00000 0.00007 0.00007 -3.14158 D13 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D14 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00002 D15 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D16 -3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14157 Item Value Threshold Converged? Maximum Force 0.003491 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.013019 0.001800 NO RMS Displacement 0.003737 0.001200 NO Predicted change in Energy=-5.189411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048564 2.577257 -0.000055 2 6 0 1.442894 2.616856 0.000041 3 6 0 1.824997 3.896222 -0.000017 4 6 0 0.599530 4.747278 -0.000093 5 8 0 -0.504985 3.895385 -0.000152 6 1 0 2.042853 1.716186 0.000113 7 1 0 2.820630 4.320342 -0.000008 8 8 0 0.495840 5.939998 -0.000172 9 8 0 -0.789420 1.636782 -0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491984 0.000000 3 C 2.291266 1.335207 0.000000 4 C 2.264733 2.291279 1.492001 0.000000 5 O 1.394913 2.329994 2.329983 1.394875 0.000000 6 H 2.261741 1.082201 2.190894 3.357186 3.352670 7 H 3.357175 2.190895 1.082203 2.261760 3.352657 8 O 3.406524 3.455457 2.437967 1.197219 2.276422 9 O 1.197230 2.437985 3.455465 3.406518 2.276442 6 7 8 9 6 H 0.000000 7 H 2.717824 0.000000 8 O 4.498204 2.833361 0.000000 9 O 2.833386 4.498217 4.491053 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132371 -0.158911 0.000016 2 6 0 0.667603 1.258836 0.000111 3 6 0 -0.667604 1.258830 0.000054 4 6 0 -1.132362 -0.158938 -0.000022 5 8 0 -0.000009 -0.973464 -0.000081 6 1 0 1.358908 2.091456 0.000183 7 1 0 -1.358916 2.091447 0.000063 8 8 0 -2.245524 -0.599624 -0.000102 9 8 0 2.245529 -0.599637 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8350394 2.4473780 1.8021087 Standard basis: 6-31G(d) (6D, 7F) There are 109 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 274.3033558325 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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=19032853. SCF Done: E(RB3LYP) = -379.289540057 A.U. after 9 cycles Convg = 0.4352D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437250 0.000971197 0.000004209 2 6 -0.000504238 -0.000137950 -0.000002659 3 6 -0.000348462 0.000393464 0.000003508 4 6 -0.000144853 -0.001070318 -0.000010766 5 8 0.001227318 -0.000377433 0.000003161 6 1 -0.000169227 -0.000141200 -0.000000256 7 1 -0.000065861 0.000210242 0.000001127 8 8 -0.000007128 0.000797478 0.000003251 9 8 -0.000424800 -0.000645480 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227318 RMS 0.000464665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000795099 RMS 0.000299260 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.22D-05 DEPred=-5.19D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.4270D+00 7.1476D-02 Trust test= 1.01D+00 RLast= 2.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01718 0.01816 0.01966 0.02066 0.02190 Eigenvalues --- 0.02214 0.10320 0.16000 0.22754 0.23589 Eigenvalues --- 0.25000 0.26712 0.35297 0.35307 0.38190 Eigenvalues --- 0.40806 0.41001 0.42556 0.47407 0.55818 Eigenvalues --- 0.98825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.16013340D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00622 -0.00622 Iteration 1 RMS(Cart)= 0.00123778 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81944 -0.00055 0.00004 -0.00100 -0.00097 2.81847 R2 2.63600 -0.00061 -0.00003 -0.00190 -0.00193 2.63407 R3 2.26244 0.00077 -0.00002 0.00096 0.00095 2.26338 R4 2.52318 0.00043 -0.00005 0.00101 0.00096 2.52413 R5 2.04506 0.00002 0.00000 0.00001 0.00001 2.04507 R6 2.81947 -0.00055 0.00004 -0.00102 -0.00098 2.81849 R7 2.04507 0.00002 0.00000 0.00001 0.00001 2.04507 R8 2.63593 -0.00060 -0.00003 -0.00187 -0.00190 2.63404 R9 2.26242 0.00080 -0.00002 0.00102 0.00100 2.26342 A1 1.87760 -0.00022 0.00000 -0.00066 -0.00066 1.87693 A2 2.26457 0.00004 -0.00001 0.00014 0.00013 2.26470 A3 2.14102 0.00019 0.00001 0.00052 0.00053 2.14156 A4 1.88757 -0.00004 0.00000 -0.00016 -0.00017 1.88741 A5 2.13188 -0.00020 -0.00006 -0.00184 -0.00190 2.12998 A6 2.26373 0.00025 0.00006 0.00201 0.00207 2.26580 A7 1.88757 -0.00005 0.00000 -0.00017 -0.00017 1.88740 A8 2.26373 0.00025 0.00006 0.00201 0.00207 2.26580 A9 2.13188 -0.00020 -0.00006 -0.00184 -0.00190 2.12998 A10 1.87760 -0.00022 0.00000 -0.00066 -0.00067 1.87694 A11 2.26452 0.00004 -0.00001 0.00016 0.00015 2.26467 A12 2.14106 0.00018 0.00001 0.00051 0.00052 2.14158 A13 1.89444 0.00054 0.00001 0.00166 0.00167 1.89610 D1 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00004 D2 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D5 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D6 3.14155 0.00000 0.00000 0.00009 0.00009 -3.14154 D7 0.00004 0.00000 0.00000 -0.00012 -0.00011 -0.00007 D8 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14154 D9 -3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14154 D10 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D11 -0.00006 0.00000 0.00000 0.00014 0.00014 0.00008 D12 -3.14158 0.00000 0.00000 -0.00007 -0.00007 3.14154 D13 3.14154 0.00000 0.00000 0.00011 0.00011 -3.14153 D14 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D15 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D16 3.14157 0.00000 0.00000 0.00009 0.00009 -3.14152 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.004326 0.001800 NO RMS Displacement 0.001238 0.001200 NO Predicted change in Energy=-4.254301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048099 2.577269 -0.000025 2 6 0 1.442855 2.616602 0.000015 3 6 0 1.825106 3.896452 -0.000005 4 6 0 0.599923 4.747008 -0.000163 5 8 0 -0.503088 3.894810 -0.000126 6 1 0 2.040952 1.714686 0.000072 7 1 0 2.819864 4.322631 0.000052 8 8 0 0.495809 5.940225 -0.000178 9 8 0 -0.789547 1.636623 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491473 0.000000 3 C 2.291101 1.335714 0.000000 4 C 2.264443 2.291106 1.491483 0.000000 5 O 1.393891 2.328199 2.328196 1.393871 0.000000 6 H 2.260129 1.082207 2.192416 3.357311 3.350385 7 H 3.357306 2.192416 1.082207 2.260140 3.350380 8 O 3.406657 3.455917 2.438040 1.197750 2.276295 9 O 1.197730 2.438027 3.455898 3.406629 2.276283 6 7 8 9 6 H 0.000000 7 H 2.721779 0.000000 8 O 4.499182 2.831579 0.000000 9 O 2.831575 4.499165 4.491451 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132227 -0.158825 0.000047 2 6 0 0.667865 1.258517 0.000086 3 6 0 -0.667849 1.258521 0.000066 4 6 0 -1.132216 -0.158830 -0.000092 5 8 0 -0.000005 -0.971833 -0.000055 6 1 0 1.360900 2.089706 0.000143 7 1 0 -1.360879 2.089713 0.000123 8 8 0 -2.245735 -0.600058 -0.000107 9 8 0 2.245716 -0.600074 0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8413425 2.4469084 1.8022918 Standard basis: 6-31G(d) (6D, 7F) There are 109 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 274.3351223491 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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=19032853. SCF Done: E(RB3LYP) = -379.289544469 A.U. after 8 cycles Convg = 0.5195D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158365 0.000241695 -0.000008837 2 6 -0.000134938 0.000100115 0.000003194 3 6 -0.000171912 -0.000007207 -0.000006779 4 6 0.000005859 -0.000259979 0.000019669 5 8 0.000049211 -0.000015654 -0.000003679 6 1 0.000018547 -0.000010527 0.000001773 7 1 0.000021155 -0.000001276 -0.000001577 8 8 0.000033538 -0.000018310 -0.000006568 9 8 0.000020175 -0.000028855 0.000002803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259979 RMS 0.000089405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000169864 RMS 0.000062779 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 2 3 4 5 6 7 DE= -4.41D-06 DEPred=-4.25D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 5.68D-03 DXNew= 1.4270D+00 1.7031D-02 Trust test= 1.04D+00 RLast= 5.68D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01718 0.01815 0.01967 0.02066 0.02190 Eigenvalues --- 0.02214 0.10517 0.16000 0.22754 0.24057 Eigenvalues --- 0.25000 0.28341 0.34804 0.35306 0.35448 Eigenvalues --- 0.38154 0.41019 0.42559 0.47406 0.57051 Eigenvalues --- 0.99876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.45520087D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03825 -0.03528 -0.00297 Iteration 1 RMS(Cart)= 0.00020590 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81847 -0.00017 -0.00002 -0.00048 -0.00050 2.81798 R2 2.63407 -0.00013 -0.00009 -0.00028 -0.00037 2.63370 R3 2.26338 0.00001 0.00003 0.00010 0.00012 2.26351 R4 2.52413 -0.00016 0.00001 -0.00024 -0.00022 2.52391 R5 2.04507 0.00002 0.00000 0.00006 0.00006 2.04514 R6 2.81849 -0.00017 -0.00002 -0.00049 -0.00051 2.81798 R7 2.04507 0.00002 0.00000 0.00006 0.00006 2.04514 R8 2.63404 -0.00013 -0.00009 -0.00028 -0.00036 2.63367 R9 2.26342 -0.00002 0.00003 0.00002 0.00005 2.26347 A1 1.87693 0.00007 -0.00003 0.00028 0.00025 1.87718 A2 2.26470 -0.00007 0.00000 -0.00024 -0.00024 2.26446 A3 2.14156 0.00000 0.00003 -0.00004 -0.00001 2.14154 A4 1.88741 -0.00002 -0.00001 -0.00009 -0.00010 1.88731 A5 2.12998 0.00002 -0.00010 0.00016 0.00006 2.13004 A6 2.26580 0.00000 0.00011 -0.00007 0.00004 2.26584 A7 1.88740 -0.00002 -0.00001 -0.00009 -0.00010 1.88730 A8 2.26580 0.00000 0.00011 -0.00006 0.00004 2.26584 A9 2.12998 0.00002 -0.00010 0.00016 0.00006 2.13004 A10 1.87694 0.00007 -0.00003 0.00028 0.00026 1.87719 A11 2.26467 -0.00007 0.00000 -0.00023 -0.00023 2.26444 A12 2.14158 0.00000 0.00002 -0.00005 -0.00003 2.14155 A13 1.89610 -0.00010 0.00007 -0.00038 -0.00031 1.89579 D1 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D2 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14155 D3 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D4 -0.00002 0.00000 0.00000 0.00009 0.00009 0.00006 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 -3.14154 0.00000 0.00000 -0.00016 -0.00016 3.14148 D7 -0.00007 0.00000 0.00000 0.00023 0.00022 0.00015 D8 3.14154 0.00000 0.00000 0.00015 0.00015 -3.14149 D9 3.14154 0.00000 0.00000 0.00015 0.00015 -3.14150 D10 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00005 D11 0.00008 0.00000 0.00001 -0.00024 -0.00024 -0.00016 D12 3.14154 0.00000 0.00000 0.00015 0.00014 -3.14150 D13 -3.14153 0.00000 0.00000 -0.00018 -0.00017 3.14148 D14 -0.00007 0.00000 0.00000 0.00021 0.00021 0.00013 D15 -0.00005 0.00000 0.00000 0.00015 0.00015 0.00010 D16 -3.14152 0.00000 0.00000 -0.00020 -0.00020 3.14146 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000545 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-2.085207D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.3939 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.1977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3357 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4915 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3939 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.1978 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5402 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 129.7575 -DE/DX = -0.0001 ! ! A3 A(5,1,9) 122.7022 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.1405 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.0388 -DE/DX = 0.0 ! ! A6 A(3,2,6) 129.8208 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.1402 -DE/DX = 0.0 ! ! A8 A(2,3,7) 129.8208 -DE/DX = 0.0 ! ! A9 A(4,3,7) 122.039 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.5405 -DE/DX = 0.0001 ! ! A11 A(3,4,8) 129.7562 -DE/DX = -0.0001 ! ! A12 A(5,4,8) 122.7033 -DE/DX = 0.0 ! ! A13 A(1,5,4) 108.6386 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0024 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 180.0013 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) -0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0005 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 180.0028 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0042 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -180.0028 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) -180.0029 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) -0.0015 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0046 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) -180.003 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0033 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -0.0043 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.003 -DE/DX = 0.0 ! ! D16 D(8,4,5,1) 180.004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048099 2.577269 -0.000025 2 6 0 1.442855 2.616602 0.000015 3 6 0 1.825106 3.896452 -0.000005 4 6 0 0.599923 4.747008 -0.000163 5 8 0 -0.503088 3.894810 -0.000126 6 1 0 2.040952 1.714686 0.000072 7 1 0 2.819864 4.322631 0.000052 8 8 0 0.495809 5.940225 -0.000178 9 8 0 -0.789547 1.636623 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491473 0.000000 3 C 2.291101 1.335714 0.000000 4 C 2.264443 2.291106 1.491483 0.000000 5 O 1.393891 2.328199 2.328196 1.393871 0.000000 6 H 2.260129 1.082207 2.192416 3.357311 3.350385 7 H 3.357306 2.192416 1.082207 2.260140 3.350380 8 O 3.406657 3.455917 2.438040 1.197750 2.276295 9 O 1.197730 2.438027 3.455898 3.406629 2.276283 6 7 8 9 6 H 0.000000 7 H 2.721779 0.000000 8 O 4.499182 2.831579 0.000000 9 O 2.831575 4.499165 4.491451 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132227 -0.158825 0.000047 2 6 0 0.667865 1.258517 0.000086 3 6 0 -0.667849 1.258521 0.000066 4 6 0 -1.132216 -0.158830 -0.000092 5 8 0 -0.000005 -0.971833 -0.000055 6 1 0 1.360900 2.089706 0.000143 7 1 0 -1.360879 2.089713 0.000123 8 8 0 -2.245735 -0.600058 -0.000107 9 8 0 2.245716 -0.600074 0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8413425 2.4469084 1.8022918 ********************************************************************** 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 -- -19.22786 -19.18061 -19.18060 -10.35457 -10.35455 Alpha occ. eigenvalues -- -10.25827 -10.25740 -1.15240 -1.08988 -1.05185 Alpha occ. eigenvalues -- -0.85809 -0.70969 -0.64282 -0.60596 -0.52412 Alpha occ. eigenvalues -- -0.50817 -0.48822 -0.47200 -0.45195 -0.42647 Alpha occ. eigenvalues -- -0.42002 -0.34697 -0.33138 -0.32677 -0.29929 Alpha virt. eigenvalues -- -0.11711 0.02376 0.05099 0.08979 0.12214 Alpha virt. eigenvalues -- 0.14137 0.18407 0.21118 0.27814 0.29610 Alpha virt. eigenvalues -- 0.38954 0.39406 0.46758 0.48049 0.49203 Alpha virt. eigenvalues -- 0.55427 0.55905 0.58262 0.59884 0.62349 Alpha virt. eigenvalues -- 0.63885 0.64860 0.74306 0.75740 0.79810 Alpha virt. eigenvalues -- 0.80609 0.84892 0.89711 0.92559 0.95142 Alpha virt. eigenvalues -- 0.96284 0.99206 1.01922 1.02244 1.07470 Alpha virt. eigenvalues -- 1.12093 1.12780 1.29047 1.31580 1.34276 Alpha virt. eigenvalues -- 1.35573 1.41021 1.46622 1.49165 1.50471 Alpha virt. eigenvalues -- 1.59353 1.70038 1.73197 1.73913 1.76517 Alpha virt. eigenvalues -- 1.76955 1.77831 1.78242 1.79943 1.90507 Alpha virt. eigenvalues -- 1.92701 1.97052 2.03884 2.05343 2.10175 Alpha virt. eigenvalues -- 2.22293 2.24731 2.27939 2.30500 2.49399 Alpha virt. eigenvalues -- 2.50477 2.59191 2.61030 2.61886 2.66435 Alpha virt. eigenvalues -- 2.73534 2.79876 2.90831 2.95314 3.00318 Alpha virt. eigenvalues -- 3.12264 3.20086 3.93497 3.97141 4.07750 Alpha virt. eigenvalues -- 4.31327 4.33405 4.42567 4.78275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302651 0.337141 -0.028218 -0.037978 0.228933 -0.027260 2 C 0.337141 5.221191 0.464677 -0.028218 -0.097172 0.357983 3 C -0.028218 0.464677 5.221191 0.337139 -0.097170 -0.029643 4 C -0.037978 -0.028218 0.337139 4.302662 0.228938 0.004136 5 O 0.228933 -0.097172 -0.097170 0.228938 8.317100 0.002362 6 H -0.027260 0.357983 -0.029643 0.004136 0.002362 0.501444 7 H 0.004136 -0.029644 0.357984 -0.027259 0.002362 -0.001870 8 O -0.000107 0.004172 -0.069304 0.608666 -0.062864 -0.000037 9 O 0.608687 -0.069304 0.004172 -0.000107 -0.062867 -0.000038 7 8 9 1 C 0.004136 -0.000107 0.608687 2 C -0.029644 0.004172 -0.069304 3 C 0.357984 -0.069304 0.004172 4 C -0.027259 0.608666 -0.000107 5 O 0.002362 -0.062864 -0.062867 6 H -0.001870 -0.000037 -0.000038 7 H 0.501443 -0.000038 -0.000037 8 O -0.000038 7.933849 -0.000026 9 O -0.000037 -0.000026 7.933813 Mulliken atomic charges: 1 1 C 0.612015 2 C -0.160826 3 C -0.160827 4 C 0.612020 5 O -0.459620 6 H 0.192922 7 H 0.192923 8 O -0.414312 9 O -0.414294 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.612015 2 C 0.032096 3 C 0.032095 4 C 0.612020 5 O -0.459620 8 O -0.414312 9 O -0.414294 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 611.8197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 4.0722 Z= 0.0002 Tot= 4.0722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9527 YY= -35.6274 ZZ= -36.7076 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1901 YY= 4.1351 ZZ= 3.0550 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 4.4513 ZZZ= -0.0007 XYY= 0.0000 XXY= 11.1348 XXZ= 0.0006 XZZ= 0.0001 YZZ= -4.2881 YYZ= 0.0009 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8686 YYYY= -199.2127 ZZZZ= -31.0848 XXXY= -0.0002 XXXZ= -0.0115 YYYX= -0.0003 YYYZ= -0.0039 ZZZX= -0.0079 ZZZY= -0.0059 XXYY= -108.5099 XXZZ= -80.9086 YYZZ= -43.5558 XXYZ= -0.0015 YYXZ= -0.0029 ZZXY= -0.0001 N-N= 2.743351223491D+02 E-N=-1.436213477949D+03 KE= 3.759847730157D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d)\C4H2O3\SCAN-USER-1\01-Nov-20 12\0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1 \C,-0.0480988902,2.5772685283,-0.0000245272\C,1.442854958,2.6166021671 ,0.0000153573\C,1.8251064754,3.8964516234,-0.0000053824\C,0.5999234111 ,4.7470084256,-0.000163179\O,-0.5030884915,3.8948099565,-0.0001255481\ H,2.0409519401,1.7146864646,0.0000724045\H,2.8198639845,4.322631469,0. 00005216\O,0.4958093976,5.9402251266,-0.0001784084\O,-0.7895465049,1.6 366232689,-0.0000222367\\Version=EM64L-G09RevC.01\State=1-A\HF=-379.28 95445\RMSD=5.195e-09\RMSF=8.940e-05\Dipole=1.5351029,-0.458559,0.00007 1\Quadrupole=2.384809,-4.6561115,2.2713025,-2.3087978,0.0001622,0.0002 031\PG=C01 [X(C4H2O3)]\\@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 5 minutes 21.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 13:51:49 2012.