Entering Gaussian System, Link 0=g09 Input=/home/sophiya/water/formicacid-ts.com Output=/home/sophiya/water/formicacid-ts.log Initial command: /home/sophiya/g09/l1.exe /scratch/Gau-436027.inp -scrdir=/scratch/ Entering Link 1 = /home/sophiya/g09/l1.exe PID= 436030. 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 15-Jul-2026 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %mem=2GB %chk=formicacid-ts.chk ------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g geom=connectivity ------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-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 0.07787 2.07802 -0.04685 H 0.12743 3.14658 -0.0718 O 1.1677 1.37367 -0.14452 H 1.101 -0.06439 -0.11093 O -1.03432 1.50245 0.07694 C -0.07786 -2.07803 0.04645 H -0.12742 -3.14659 0.07141 O -1.1677 -1.37368 0.14411 O 1.03432 -1.50245 -0.07735 H -1.10103 0.0644 0.11053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3013 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.2584 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.44 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.44 calculate D2E/DX2 analytically ! ! R6 R(5,10) 1.44 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3013 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.2584 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.44 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9999 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.9999 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.0002 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.9998 calculate D2E/DX2 analytically ! ! A5 A(1,5,10) 120.0008 calculate D2E/DX2 analytically ! ! A6 A(7,6,8) 119.9999 calculate D2E/DX2 analytically ! ! A7 A(7,6,9) 119.9999 calculate D2E/DX2 analytically ! ! A8 A(8,6,9) 120.0002 calculate D2E/DX2 analytically ! ! A9 A(6,8,10) 120.0007 calculate D2E/DX2 analytically ! ! A10 A(4,9,6) 119.9998 calculate D2E/DX2 analytically ! ! A11 L(3,4,9,10,-1) 180.0005 calculate D2E/DX2 analytically ! ! A12 L(5,10,8,4,-1) 179.9979 calculate D2E/DX2 analytically ! ! A13 L(3,4,9,10,-2) 180.0 calculate D2E/DX2 analytically ! ! A14 L(5,10,8,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 179.9996 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,10) -179.9995 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(1,3,9,6) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(1,5,8,6) -0.0001 calculate D2E/DX2 analytically ! ! D7 D(7,6,8,10) 179.9999 calculate D2E/DX2 analytically ! ! D8 D(9,6,8,10) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(7,6,9,4) -179.9998 calculate D2E/DX2 analytically ! ! D10 D(8,6,9,4) 0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077874 2.078023 -0.046854 2 1 0 0.127435 3.146583 -0.071804 3 8 0 1.167703 1.373672 -0.144519 4 1 0 1.101004 -0.064388 -0.110933 5 8 0 -1.034316 1.502451 0.076937 6 6 0 -0.077865 -2.078026 0.046450 7 1 0 -0.127417 -3.146586 0.071409 8 8 0 -1.167702 -1.373680 0.144112 9 8 0 1.034319 -1.502448 -0.077348 10 1 0 -1.101034 0.064400 0.110527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 O 1.301298 2.056856 0.000000 4 H 2.375042 3.355548 1.439998 0.000000 5 O 1.258401 2.018653 2.216870 2.655159 0.000000 6 C 4.160012 5.229978 3.674524 2.338641 3.706149 7 H 5.229978 6.299955 4.707090 3.322982 4.736669 8 O 3.674531 4.707099 3.617371 2.631791 2.880006 9 O 3.706142 4.736661 2.879995 1.439997 3.651365 10 H 2.338647 3.322985 2.631808 2.216891 1.439989 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 O 1.301302 2.056860 0.000000 9 O 1.258399 2.018650 2.216872 0.000000 10 H 2.375073 3.355576 1.440016 2.655191 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080004 -0.002686 0.000001 2 1 0 3.149948 -0.013626 0.000008 3 8 0 1.417869 -1.122933 0.000000 4 1 0 -0.022053 -1.108209 -0.000001 5 8 0 1.461980 1.093498 -0.000002 6 6 0 -2.080005 0.002680 0.000002 7 1 0 -3.149948 0.013613 0.000004 8 8 0 -1.417875 1.122935 0.000000 9 8 0 -1.461975 -1.093498 -0.000002 10 1 0 0.022066 1.108243 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2341588 1.9701337 1.4970366 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 227.7876843923 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.339920626 A.U. after 13 cycles Convg = 0.4939D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2711047. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 27 vectors produced by pass 0 Test12= 2.76D-11 3.03D-07 XBig12= 2.65D-01 1.58D-01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.76D-11 3.03D-07 XBig12= 3.25D-01 2.02D-01. 27 vectors produced by pass 2 Test12= 2.76D-11 3.03D-07 XBig12= 1.42D-03 1.09D-02. 27 vectors produced by pass 3 Test12= 2.76D-11 3.03D-07 XBig12= 4.67D-06 5.17D-04. 12 vectors produced by pass 4 Test12= 2.76D-11 3.03D-07 XBig12= 3.23D-09 1.31D-05. 1 vectors produced by pass 5 Test12= 2.76D-11 3.03D-07 XBig12= 2.76D-12 3.91D-07. Inverted reduced A of dimension 121 with in-core refinement. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19784 -19.19783 -19.19085 -19.19084 -10.35461 Alpha occ. eigenvalues -- -10.35460 -1.13585 -1.12944 -1.02897 -1.02144 Alpha occ. eigenvalues -- -0.67149 -0.64004 -0.56168 -0.52833 -0.51157 Alpha occ. eigenvalues -- -0.48607 -0.46646 -0.46213 -0.42377 -0.33890 Alpha occ. eigenvalues -- -0.33105 -0.32516 -0.32460 -0.31139 Alpha virt. eigenvalues -- -0.03576 -0.03166 0.02479 0.02941 0.12046 Alpha virt. eigenvalues -- 0.13055 0.25545 0.26530 0.26686 0.29988 Alpha virt. eigenvalues -- 0.49027 0.49969 0.51247 0.57562 0.58797 Alpha virt. eigenvalues -- 0.61749 0.68760 0.72920 0.73588 0.81752 Alpha virt. eigenvalues -- 0.86070 0.86828 0.88234 0.91849 0.93717 Alpha virt. eigenvalues -- 0.93803 0.98782 0.98924 1.05942 1.14510 Alpha virt. eigenvalues -- 1.19322 1.22095 1.31334 1.52306 1.54782 Alpha virt. eigenvalues -- 1.64594 1.72676 1.85669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.614203 0.372930 0.299103 -0.009347 0.310005 0.000492 2 H 0.372930 0.559785 -0.063736 0.001848 -0.066292 -0.000004 3 O 0.299103 -0.063736 8.299604 0.129202 -0.107045 0.000289 4 H -0.009347 0.001848 0.129202 0.346984 -0.001618 -0.009589 5 O 0.310005 -0.066292 -0.107045 -0.001618 8.268585 0.000280 6 C 0.000492 -0.000004 0.000289 -0.009589 0.000280 4.614206 7 H -0.000004 0.000000 -0.000053 0.001831 -0.000049 0.372930 8 O 0.000289 -0.000053 -0.000086 -0.001908 -0.024716 0.299104 9 O 0.000280 -0.000049 -0.024717 0.119992 -0.000109 0.310005 10 H -0.009590 0.001831 -0.001908 0.008297 0.119991 -0.009346 7 8 9 10 1 C -0.000004 0.000289 0.000280 -0.009590 2 H 0.000000 -0.000053 -0.000049 0.001831 3 O -0.000053 -0.000086 -0.024717 -0.001908 4 H 0.001831 -0.001908 0.119992 0.008297 5 O -0.000049 -0.024716 -0.000109 0.119991 6 C 0.372930 0.299104 0.310005 -0.009346 7 H 0.559788 -0.063736 -0.066292 0.001848 8 O -0.063736 8.299608 -0.107045 0.129203 9 O -0.066292 -0.107045 8.268582 -0.001618 10 H 0.001848 0.129203 -0.001618 0.346982 Mulliken atomic charges: 1 1 C 0.421638 2 H 0.193741 3 O -0.530653 4 H 0.414308 5 O -0.499032 6 C 0.421635 7 H 0.193739 8 O -0.530658 9 O -0.499028 10 H 0.414311 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.615379 3 O -0.530653 5 O -0.084722 6 C 0.615374 8 O -0.530658 9 O -0.084720 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.021813 2 H 0.715172 3 O -0.566109 4 H 0.397914 5 O -0.525163 6 C -0.021816 7 H 0.715168 8 O -0.566120 9 O -0.525156 10 H 0.397922 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.693359 2 H 0.000000 3 O -0.566109 4 H 0.000000 5 O -0.127240 6 C 0.693353 7 H 0.000000 8 O -0.566120 9 O -0.127242 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 718.7195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2720 YY= -44.4238 ZZ= -33.9559 XY= 0.4316 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9452 YY= -10.2066 ZZ= 0.2613 XY= 0.4316 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.0002 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0004 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.2531 YYYY= -217.9139 ZZZZ= -26.1829 XXXY= 0.0740 XXXZ= 0.0001 YYYX= 1.8117 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -173.1203 XXZZ= -108.1399 YYZZ= -38.4480 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3949 N-N= 2.277876843923D+02 E-N=-1.347667038954D+03 KE= 3.767942955467D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.953 0.922 78.822 0.000 0.000 16.290 Calling FoFJK, ICntrl= 100147 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 0.030134815 -0.048044929 -0.002167791 2 1 0.002989602 0.012716632 -0.000541102 3 8 0.011777809 -0.024147536 -0.000747107 4 1 -0.004147353 0.004718054 0.000333564 5 8 -0.048183412 -0.039866098 0.005641513 6 6 -0.030139592 0.048045696 0.002168016 7 1 -0.002990056 -0.012716773 0.000541092 8 8 -0.011776488 0.024144521 0.000747359 9 8 0.048182743 0.039867459 -0.005641274 10 1 0.004151932 -0.004717027 -0.000334269 ------------------------------------------------------------------- Cartesian Forces: Max 0.048183412 RMS 0.023233482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051960575 RMS 0.022920776 Search for a saddle point. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07873 -0.02367 0.00554 0.00896 0.01194 Eigenvalues --- 0.02633 0.02928 0.03422 0.03734 0.05071 Eigenvalues --- 0.06241 0.06962 0.07394 0.08811 0.12896 Eigenvalues --- 0.13249 0.22482 0.27330 0.40053 0.40253 Eigenvalues --- 0.50083 0.50870 0.69233 0.75684 Eigenvectors required to have negative eigenvalues: R10 R4 R6 R5 A4 1 0.48636 0.48635 -0.48557 -0.48556 0.08897 A9 A10 A5 R8 R2 1 0.08897 -0.08609 -0.08609 -0.06275 -0.06275 RFO step: Lambda0=1.640041933D-05 Lambda=-8.82937842D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.05803725 RMS(Int)= 0.00225510 Iteration 2 RMS(Cart)= 0.00250248 RMS(Int)= 0.00005047 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00005047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01285 0.00000 0.00903 0.00903 2.03104 R2 2.45910 -0.00547 0.00000 -0.00750 -0.00754 2.45156 R3 2.37803 0.03633 0.00000 0.01184 0.01180 2.38983 R4 2.72120 -0.05196 0.00000 0.00325 0.00325 2.72446 R5 2.72120 -0.04745 0.00000 -0.20949 -0.20949 2.51171 R6 2.72119 -0.04745 0.00000 -0.00038 -0.00038 2.72081 R7 2.02201 0.01285 0.00000 0.00612 0.00612 2.02813 R8 2.45910 -0.00547 0.00000 -0.00713 -0.00709 2.45201 R9 2.37803 0.03633 0.00000 0.01267 0.01271 2.39074 R10 2.72124 -0.05196 0.00000 -0.20899 -0.20899 2.51225 A1 2.09439 -0.02062 0.00000 -0.01204 -0.01198 2.08241 A2 2.09439 -0.01574 0.00000 -0.01094 -0.01089 2.08350 A3 2.09440 0.03635 0.00000 0.02298 0.02287 2.11727 A4 2.09439 -0.01593 0.00000 -0.00583 -0.00594 2.08845 A5 2.09441 -0.01228 0.00000 -0.00712 -0.00723 2.08718 A6 2.09439 -0.02062 0.00000 -0.01147 -0.01152 2.08287 A7 2.09439 -0.01574 0.00000 -0.01079 -0.01084 2.08355 A8 2.09440 0.03635 0.00000 0.02226 0.02236 2.11676 A9 2.09441 -0.01593 0.00000 -0.00632 -0.00622 2.08819 A10 2.09439 -0.01228 0.00000 -0.00596 -0.00585 2.08854 A11 3.14160 -0.00814 0.00000 -0.01162 -0.01161 3.12999 A12 3.14156 -0.00814 0.00000 -0.00839 -0.00839 3.13317 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.051961 0.000450 NO RMS Force 0.022921 0.000300 NO Maximum Displacement 0.147127 0.001800 NO RMS Displacement 0.060468 0.001200 NO Predicted change in Energy=-2.385516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077983 2.021878 -0.045819 2 1 0 0.127425 3.095226 -0.070846 3 8 0 1.172957 1.333153 -0.144298 4 1 0 1.115295 -0.107042 -0.111591 5 8 0 -1.045770 1.455369 0.078979 6 6 0 -0.077663 -2.000170 0.044978 7 1 0 -0.127644 -3.071950 0.070040 8 8 0 -1.172135 -1.310186 0.143379 9 8 0 1.046810 -1.434039 -0.079893 10 1 0 -1.117257 0.017760 0.113045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074778 0.000000 3 O 1.297308 2.050228 0.000000 4 H 2.369101 3.351427 1.441720 0.000000 5 O 1.264644 2.021872 2.233280 2.673508 0.000000 6 C 4.026082 5.100837 3.565238 2.243122 3.588751 7 H 5.099293 6.174057 4.598091 3.220026 4.619487 8 O 3.563879 4.598087 3.545343 2.597095 2.769189 9 O 3.589310 4.621644 2.770814 1.329141 3.571107 10 H 2.338872 3.324733 2.653595 2.247292 1.439789 6 7 8 9 10 6 C 0.000000 7 H 1.073238 0.000000 8 O 1.297547 2.049428 0.000000 9 O 1.265123 2.021033 2.233586 0.000000 10 H 2.270997 3.244609 1.329425 2.613068 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015164 -0.002857 0.000001 2 1 0 3.089900 -0.012442 0.000008 3 8 0 1.369958 -1.128342 0.000000 4 1 0 -0.071756 -1.124197 -0.000001 5 8 0 1.404661 1.104668 -0.000002 6 6 0 -2.010913 0.003308 0.000002 7 1 0 -3.084102 0.013493 0.000004 8 8 0 -1.364428 1.128335 0.000000 9 8 0 -1.400758 -1.104955 -0.000002 10 1 0 -0.035014 1.122795 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1392259 2.1127024 1.5717972 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 230.5751562875 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.363449469 A.U. after 13 cycles Convg = 0.6069D-08 -V/T = 2.0066 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 0.023099927 -0.037883632 -0.001642040 2 1 0.002224605 0.009985570 -0.000412422 3 8 0.008512125 -0.021587175 -0.000462861 4 1 -0.003284540 0.000111312 0.000331725 5 8 -0.036590454 -0.033412360 0.004342675 6 6 -0.023031511 0.037624837 0.001639697 7 1 -0.002223282 -0.009747093 0.000407768 8 8 -0.008469643 0.025009660 0.000395032 9 8 0.036808178 0.036806712 -0.004427869 10 1 0.002954595 -0.006907832 -0.000171706 ------------------------------------------------------------------- Cartesian Forces: Max 0.037883632 RMS 0.018825437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046569106 RMS 0.018913494 Search for a saddle point. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07873 -0.02180 0.00553 0.00896 0.01194 Eigenvalues --- 0.02632 0.02927 0.03422 0.04509 0.05071 Eigenvalues --- 0.06613 0.06962 0.07393 0.08811 0.12896 Eigenvalues --- 0.13249 0.22482 0.27342 0.40054 0.40253 Eigenvalues --- 0.50081 0.50872 0.69227 0.75698 Eigenvectors required to have negative eigenvalues: R5 R4 R6 R10 A9 1 -0.48674 0.48655 -0.48538 0.48516 0.08911 A4 A5 A10 R2 R8 1 0.08887 -0.08621 -0.08595 -0.06280 -0.06272 RFO step: Lambda0=5.888301124D-06 Lambda=-6.85488683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.05840842 RMS(Int)= 0.00245823 Iteration 2 RMS(Cart)= 0.00271742 RMS(Int)= 0.00006306 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00006306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.01008 0.00000 0.00498 0.00498 2.03601 R2 2.45156 -0.00432 0.00000 -0.00599 -0.00595 2.44561 R3 2.38983 0.02745 0.00000 0.01031 0.01036 2.40019 R4 2.72446 -0.04317 0.00000 -0.21045 -0.21045 2.51401 R5 2.51171 -0.04321 0.00000 -0.00748 -0.00749 2.50423 R6 2.72081 -0.03980 0.00000 -0.20965 -0.20964 2.51116 R7 2.02813 0.00985 0.00000 0.00755 0.00755 2.03567 R8 2.45201 -0.00429 0.00000 -0.00634 -0.00639 2.44562 R9 2.39074 0.02744 0.00000 0.00947 0.00942 2.40016 R10 2.51225 -0.04657 0.00000 -0.00503 -0.00502 2.50722 A1 2.08241 -0.01583 0.00000 -0.00897 -0.00904 2.07337 A2 2.08350 -0.01223 0.00000 -0.00869 -0.00876 2.07475 A3 2.11727 0.02805 0.00000 0.01766 0.01779 2.13506 A4 2.08845 -0.01203 0.00000 -0.00263 -0.00250 2.08596 A5 2.08718 -0.00940 0.00000 -0.00264 -0.00250 2.08467 A6 2.08287 -0.01589 0.00000 -0.00955 -0.00948 2.07339 A7 2.08355 -0.01228 0.00000 -0.00883 -0.00877 2.07478 A8 2.11676 0.02817 0.00000 0.01838 0.01825 2.13501 A9 2.08819 -0.01187 0.00000 -0.00206 -0.00219 2.08600 A10 2.08854 -0.00918 0.00000 -0.00363 -0.00377 2.08477 A11 3.12999 -0.00688 0.00000 -0.01094 -0.01094 3.11905 A12 3.13317 -0.00687 0.00000 -0.01415 -0.01415 3.11902 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.046569 0.000450 NO RMS Force 0.018913 0.000300 NO Maximum Displacement 0.146388 0.001800 NO RMS Displacement 0.061061 0.001200 NO Predicted change in Energy=-1.957141D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077328 1.944413 -0.044308 2 1 0 0.127143 3.020379 -0.069423 3 8 0 1.175604 1.267036 -0.143334 4 1 0 1.130736 -0.062239 -0.113995 5 8 0 -1.056359 1.385680 0.081355 6 6 0 -0.077280 -1.943740 0.043887 7 1 0 -0.127054 -3.019529 0.069003 8 8 0 -1.175570 -1.266376 0.142912 9 8 0 1.056355 -1.384937 -0.081778 10 1 0 -1.130903 0.059315 0.113658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077411 0.000000 3 O 1.294161 2.044246 0.000000 4 H 2.267416 3.242178 1.330356 0.000000 5 O 1.270126 2.023771 2.246379 2.630212 0.000000 6 C 3.892225 4.969618 3.451645 2.241490 3.470596 7 H 4.969440 6.046839 4.485158 3.218864 4.502180 8 O 3.451662 4.485356 3.468160 2.614382 2.655448 9 O 3.470514 4.502266 2.655367 1.325179 3.488049 10 H 2.244631 3.222436 2.616221 2.276316 1.328850 6 7 8 9 10 6 C 0.000000 7 H 1.077233 0.000000 8 O 1.294167 2.044112 0.000000 9 O 1.270110 2.023630 2.246337 0.000000 10 H 2.264337 3.238671 1.326766 2.628337 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946172 -0.003491 0.000001 2 1 0 3.023545 -0.012476 0.000008 3 8 0 1.313355 -1.132383 0.000000 4 1 0 -0.016989 -1.138029 -0.000001 5 8 0 1.342139 1.113812 -0.000002 6 6 0 -1.946047 0.003467 0.000002 7 1 0 -3.023243 0.012418 0.000004 8 8 0 -1.313243 1.132372 0.000000 9 8 0 -1.341947 -1.113781 -0.000001 10 1 0 0.013511 1.138083 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0658225 2.2753301 1.6546573 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.7230586062 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.382262897 A.U. after 13 cycles Convg = 0.7739D-08 -V/T = 2.0064 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 0.017195192 -0.028468772 -0.001217272 2 1 0.001605898 0.007496806 -0.000303133 3 8 0.006353090 -0.019278113 -0.000286418 4 1 -0.002350742 0.002573301 0.000190900 5 8 -0.027425680 -0.027868779 0.003307664 6 6 -0.017215935 0.028541828 0.001217841 7 1 -0.001609360 -0.007576271 0.000304879 8 8 -0.006376708 0.019323337 0.000288234 9 8 0.027467226 0.027907668 -0.003312387 10 1 0.002357018 -0.002651005 -0.000190309 ------------------------------------------------------------------- Cartesian Forces: Max 0.028541828 RMS 0.014461624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035392755 RMS 0.014644086 Search for a saddle point. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07873 -0.01949 0.00553 0.00896 0.01194 Eigenvalues --- 0.02633 0.02928 0.03422 0.05071 0.05427 Eigenvalues --- 0.06962 0.07393 0.08162 0.08811 0.12896 Eigenvalues --- 0.13249 0.22482 0.27366 0.40055 0.40254 Eigenvalues --- 0.50076 0.50876 0.69208 0.75721 Eigenvectors required to have negative eigenvalues: R4 R5 R10 R6 A9 1 0.48712 -0.48671 0.48517 -0.48482 0.08897 A4 A5 A10 R2 R8 1 0.08897 -0.08610 -0.08610 -0.06275 -0.06275 RFO step: Lambda0=3.802083976D-06 Lambda=-4.28457374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.05241453 RMS(Int)= 0.00215591 Iteration 2 RMS(Cart)= 0.00238134 RMS(Int)= 0.00009257 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00009257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03601 0.00757 0.00000 0.00750 0.00750 2.04351 R2 2.44561 -0.00299 0.00000 -0.00521 -0.00528 2.44033 R3 2.40019 0.02051 0.00000 0.00810 0.00803 2.40822 R4 2.51401 -0.03535 0.00000 0.02707 0.02707 2.54108 R5 2.50423 -0.03288 0.00000 -0.20806 -0.20806 2.29617 R6 2.51116 -0.03285 0.00000 0.02544 0.02544 2.53660 R7 2.03567 0.00765 0.00000 0.00410 0.00410 2.03977 R8 2.44562 -0.00298 0.00000 -0.00461 -0.00454 2.44108 R9 2.40016 0.02055 0.00000 0.00919 0.00926 2.40942 R10 2.50722 -0.03539 0.00000 -0.20942 -0.20942 2.29781 A1 2.07337 -0.01185 0.00000 -0.00822 -0.00812 2.06525 A2 2.07475 -0.00928 0.00000 -0.00794 -0.00784 2.06691 A3 2.13506 0.02112 0.00000 0.01616 0.01596 2.15103 A4 2.08596 -0.00872 0.00000 -0.00041 -0.00061 2.08535 A5 2.08467 -0.00679 0.00000 -0.00205 -0.00226 2.08241 A6 2.07339 -0.01185 0.00000 -0.00788 -0.00798 2.06541 A7 2.07478 -0.00928 0.00000 -0.00800 -0.00810 2.06668 A8 2.13501 0.02113 0.00000 0.01589 0.01608 2.15109 A9 2.08600 -0.00873 0.00000 -0.00039 -0.00020 2.08581 A10 2.08477 -0.00680 0.00000 -0.00010 0.00010 2.08487 A11 3.11905 -0.00562 0.00000 -0.01624 -0.01623 3.10282 A12 3.11902 -0.00561 0.00000 -0.01285 -0.01285 3.10617 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.035393 0.000450 NO RMS Force 0.014644 0.000300 NO Maximum Displacement 0.130769 0.001800 NO RMS Displacement 0.054717 0.001200 NO Predicted change in Energy=-1.319671D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077150 1.899613 -0.043455 2 1 0 0.126668 2.979566 -0.068614 3 8 0 1.178759 1.233153 -0.143023 4 1 0 1.144053 -0.110776 -0.114445 5 8 0 -1.064440 1.347486 0.082889 6 6 0 -0.076671 -1.874540 0.042535 7 1 0 -0.126619 -2.952490 0.067709 8 8 0 -1.178193 -1.207160 0.142075 9 8 0 1.065877 -1.322954 -0.083902 10 1 0 -1.146584 0.008103 0.116207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081381 0.000000 3 O 1.291365 2.040194 0.000000 4 H 2.277056 3.253827 1.344681 0.000000 5 O 1.274376 2.026173 2.257443 2.653848 0.000000 6 C 3.778265 4.859635 3.356828 2.150738 3.370277 7 H 4.857652 5.939027 4.389536 3.118193 4.401083 8 O 3.355941 4.390413 3.404648 2.580831 2.557861 9 O 3.371075 4.403865 2.559281 1.215080 3.420134 10 H 2.258501 3.238044 2.641055 2.305288 1.342313 6 7 8 9 10 6 C 0.000000 7 H 1.079400 0.000000 8 O 1.291765 2.039000 0.000000 9 O 1.275009 2.024950 2.258390 0.000000 10 H 2.166677 3.131740 1.215948 2.589737 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891679 -0.003443 0.000001 2 1 0 2.973034 -0.011055 0.000007 3 8 0 1.270874 -1.135797 0.000000 4 1 0 -0.073693 -1.153355 -0.000001 5 8 0 1.292971 1.121539 -0.000002 6 6 0 -1.886578 0.003848 0.000002 7 1 0 -2.965948 0.011971 0.000004 8 8 0 -1.264849 1.136151 0.000000 9 8 0 -1.288371 -1.122117 -0.000001 10 1 0 -0.049001 1.151801 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0008307 2.4280030 1.7285944 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.5915996230 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.393846721 A.U. after 13 cycles Convg = 0.7321D-08 -V/T = 2.0060 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 0.012249775 -0.020112978 -0.000870296 2 1 0.001109207 0.005736617 -0.000219811 3 8 0.004548523 -0.012166998 -0.000235536 4 1 -0.001333165 0.004439852 0.000052670 5 8 -0.019258905 -0.018093135 0.002295196 6 6 -0.012133142 0.020091775 0.000858688 7 1 -0.001095698 -0.005219092 0.000208704 8 8 -0.004643024 0.009230405 0.000300108 9 8 0.019067326 0.015262886 -0.002222753 10 1 0.001489102 0.000830668 -0.000166970 ------------------------------------------------------------------- Cartesian Forces: Max 0.020112978 RMS 0.009617167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023254844 RMS 0.009545822 Search for a saddle point. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07873 -0.00891 0.00552 0.00896 0.01194 Eigenvalues --- 0.02631 0.02926 0.03422 0.05071 0.05647 Eigenvalues --- 0.06962 0.07392 0.08811 0.11735 0.12900 Eigenvalues --- 0.13249 0.22481 0.27408 0.40060 0.40255 Eigenvalues --- 0.50068 0.50876 0.69180 0.75726 Eigenvectors required to have negative eigenvalues: R4 R5 R10 R6 A9 1 0.48688 -0.48675 0.48514 -0.48506 0.08911 A4 A5 A10 R2 R8 1 0.08885 -0.08624 -0.08593 -0.06280 -0.06271 RFO step: Lambda0=1.568474668D-06 Lambda=-2.18730946D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.04519967 RMS(Int)= 0.00017762 Iteration 2 RMS(Cart)= 0.00015235 RMS(Int)= 0.00009018 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04351 0.00578 0.00000 0.00207 0.00207 2.04558 R2 2.44033 -0.00181 0.00000 -0.00294 -0.00287 2.43746 R3 2.40822 0.01477 0.00000 0.00636 0.00643 2.41465 R4 2.54108 -0.02325 0.00000 -0.20010 -0.20010 2.34098 R5 2.29617 -0.01887 0.00000 0.06798 0.06797 2.36414 R6 2.53660 -0.02143 0.00000 -0.19916 -0.19916 2.33745 R7 2.03977 0.00527 0.00000 0.00598 0.00598 2.04575 R8 2.44108 -0.00193 0.00000 -0.00370 -0.00378 2.43731 R9 2.40942 0.01455 0.00000 0.00509 0.00501 2.41443 R10 2.29781 -0.02054 0.00000 0.06998 0.06998 2.36779 A1 2.06525 -0.00824 0.00000 -0.00499 -0.00508 2.06017 A2 2.06691 -0.00651 0.00000 -0.00549 -0.00558 2.06132 A3 2.15103 0.01476 0.00000 0.01047 0.01066 2.16169 A4 2.08535 -0.00594 0.00000 0.00116 0.00135 2.08670 A5 2.08241 -0.00461 0.00000 0.00161 0.00180 2.08422 A6 2.06541 -0.00842 0.00000 -0.00542 -0.00533 2.06008 A7 2.06668 -0.00667 0.00000 -0.00549 -0.00540 2.06129 A8 2.15109 0.01509 0.00000 0.01091 0.01072 2.16182 A9 2.08581 -0.00593 0.00000 0.00091 0.00073 2.08653 A10 2.08487 -0.00457 0.00000 -0.00089 -0.00109 2.08378 A11 3.10282 -0.00435 0.00000 -0.01025 -0.01025 3.09257 A12 3.10617 -0.00444 0.00000 -0.01393 -0.01393 3.09225 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.023255 0.000450 NO RMS Force 0.009546 0.000300 NO Maximum Displacement 0.108969 0.001800 NO RMS Displacement 0.045229 0.001200 NO Predicted change in Energy=-6.836074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076544 1.845212 -0.042379 2 1 0 0.126085 2.926259 -0.067562 3 8 0 1.180216 1.185185 -0.142277 4 1 0 1.156203 -0.053112 -0.116754 5 8 0 -1.071150 1.298018 0.084493 6 6 0 -0.076604 -1.847955 0.042033 7 1 0 -0.126144 -2.929094 0.067224 8 8 0 -1.180267 -1.188070 0.141930 9 8 0 1.071001 -1.300848 -0.084834 10 1 0 -1.155883 0.064406 0.116103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082475 0.000000 3 O 1.289848 2.036693 0.000000 4 H 2.185138 3.152811 1.238793 0.000000 5 O 1.277779 2.026736 2.265570 2.612882 0.000000 6 C 3.697305 4.779772 3.288390 2.183229 3.299708 7 H 4.779863 5.862333 4.321778 3.154288 4.331491 8 O 3.288516 4.321822 3.359315 2.610390 2.489144 9 O 3.299763 4.331466 2.489094 1.251049 3.372178 10 H 2.171465 3.141238 2.603894 2.326751 1.236923 6 7 8 9 10 6 C 0.000000 7 H 1.082567 0.000000 8 O 1.289767 2.036645 0.000000 9 O 1.277662 2.026688 2.265469 0.000000 10 H 2.197146 3.166038 1.252979 2.619791 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848396 -0.003713 0.000001 2 1 0 2.930849 -0.010610 0.000006 3 8 0 1.234834 -1.138283 0.000000 4 1 0 -0.003707 -1.163257 -0.000001 5 8 0 1.253640 1.127208 -0.000002 6 6 0 -1.848901 0.003683 0.000001 7 1 0 -2.931446 0.010576 0.000004 8 8 0 -1.235479 1.138237 0.000000 9 8 0 -1.254235 -1.127154 -0.000001 10 1 0 0.017247 1.163400 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9582629 2.5467386 1.7841429 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.7099842746 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902937. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.399279170 A.U. after 12 cycles Convg = 0.7395D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008845449 -0.014316712 -0.000632281 2 1 0.000776223 0.003983039 -0.000153262 3 8 0.003683540 -0.003751238 -0.000304472 4 1 -0.001103177 0.000706438 0.000098888 5 8 -0.013820161 -0.008007437 0.001554295 6 6 -0.008876203 0.014292813 0.000635736 7 1 -0.000782783 -0.004150429 0.000156964 8 8 -0.003674583 0.004442578 0.000290872 9 8 0.013892055 0.008722583 -0.001574743 10 1 0.001059639 -0.001921633 -0.000071996 ------------------------------------------------------------------- Cartesian Forces: Max 0.014316712 RMS 0.006319618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012302821 RMS 0.005962360 Search for a saddle point. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07873 0.00550 0.00896 0.01140 0.01194 Eigenvalues --- 0.02633 0.02928 0.03423 0.05071 0.05727 Eigenvalues --- 0.06962 0.07391 0.08811 0.12891 0.13249 Eigenvalues --- 0.14214 0.22481 0.27485 0.40065 0.40255 Eigenvalues --- 0.50060 0.50877 0.69153 0.75723 Eigenvectors required to have negative eigenvalues: R4 R5 R10 R6 A4 1 0.48721 -0.48689 0.48499 -0.48472 0.08899 A9 A10 A5 R2 R8 1 0.08897 -0.08609 -0.08608 -0.06276 -0.06276 RFO step: Lambda0=9.279231058D-07 Lambda=-5.03497340D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04556217 RMS(Int)= 0.00025692 Iteration 2 RMS(Cart)= 0.00030501 RMS(Int)= 0.00003095 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04558 0.00402 0.00000 0.01170 0.01170 2.05728 R2 2.43746 -0.00112 0.00000 -0.00835 -0.00838 2.42908 R3 2.41465 0.01080 0.00000 0.01432 0.01430 2.42895 R4 2.34098 -0.01170 0.00000 -0.04901 -0.04902 2.29196 R5 2.36414 -0.01103 0.00000 -0.09817 -0.09817 2.26597 R6 2.33745 -0.01042 0.00000 -0.04910 -0.04910 2.28835 R7 2.04575 0.00418 0.00000 0.01111 0.01111 2.05687 R8 2.43731 -0.00106 0.00000 -0.00812 -0.00809 2.42922 R9 2.41443 0.01090 0.00000 0.01461 0.01464 2.42907 R10 2.36779 -0.01230 0.00000 -0.09721 -0.09721 2.27058 A1 2.06017 -0.00595 0.00000 -0.01596 -0.01593 2.04424 A2 2.06132 -0.00474 0.00000 -0.01646 -0.01643 2.04490 A3 2.16169 0.01069 0.00000 0.03242 0.03235 2.19405 A4 2.08670 -0.00430 0.00000 -0.00453 -0.00459 2.08211 A5 2.08422 -0.00329 0.00000 -0.00577 -0.00583 2.07838 A6 2.06008 -0.00591 0.00000 -0.01584 -0.01588 2.04421 A7 2.06129 -0.00469 0.00000 -0.01640 -0.01643 2.04485 A8 2.16182 0.01060 0.00000 0.03225 0.03231 2.19413 A9 2.08653 -0.00427 0.00000 -0.00450 -0.00444 2.08209 A10 2.08378 -0.00326 0.00000 -0.00498 -0.00492 2.07886 A11 3.09257 -0.00309 0.00000 -0.02262 -0.02262 3.06995 A12 3.09225 -0.00308 0.00000 -0.02226 -0.02226 3.06998 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012303 0.000450 NO RMS Force 0.005962 0.000300 NO Maximum Displacement 0.112405 0.001800 NO RMS Displacement 0.045589 0.001200 NO Predicted change in Energy=-2.589898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077867 1.790750 -0.041498 2 1 0 0.126928 2.878017 -0.066751 3 8 0 1.188443 1.151445 -0.142484 4 1 0 1.179457 -0.061148 -0.118967 5 8 0 -1.085124 1.258642 0.086649 6 6 0 -0.077738 -1.788473 0.041038 7 1 0 -0.126533 -2.875533 0.066263 8 8 0 -1.188550 -1.149436 0.142052 9 8 0 1.085207 -1.256112 -0.087111 10 1 0 -1.179957 0.051847 0.118785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088666 0.000000 3 O 1.285414 2.028201 0.000000 4 H 2.156161 3.122377 1.212855 0.000000 5 O 1.285344 2.028541 2.287597 2.629154 0.000000 6 C 3.583555 4.672220 3.206246 2.142380 3.209645 7 H 4.672001 5.760666 4.241378 3.108164 4.243903 8 O 3.206587 4.241988 3.320408 2.619152 2.410935 9 O 3.209390 4.243788 2.410406 1.199098 3.326337 10 H 2.152115 3.119232 2.624252 2.374054 1.210941 6 7 8 9 10 6 C 0.000000 7 H 1.088447 0.000000 8 O 1.285486 2.028061 0.000000 9 O 1.285406 2.028388 2.287764 0.000000 10 H 2.146558 3.111594 1.201540 2.623761 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.792018 -0.002362 0.000000 2 1 0 2.880679 -0.005570 0.000002 3 8 0 1.202557 -1.144651 0.000000 4 1 0 -0.009559 -1.186994 0.000000 5 8 0 1.208582 1.142939 -0.000001 6 6 0 -1.791534 0.002272 0.000000 7 1 0 -2.879977 0.005222 0.000001 8 8 0 -1.202352 1.144787 0.000000 9 8 0 -1.207849 -1.142970 0.000000 10 1 0 -0.001556 1.187046 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8392315 2.7065295 1.8493440 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 241.0471085485 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.401199444 A.U. after 12 cycles Convg = 0.3016D-08 -V/T = 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000447809 0.000073224 -0.000046886 2 1 -0.000059462 0.000430912 -0.000002014 3 8 0.001694128 0.004442336 -0.000255007 4 1 0.000056672 0.000872417 -0.000022049 5 8 -0.001607908 0.004198642 0.000085227 6 6 -0.000434097 -0.000012543 0.000044331 7 1 0.000058782 -0.000373223 0.000000979 8 8 -0.001701561 -0.005318436 0.000272144 9 8 0.001526331 -0.005327541 -0.000055831 10 1 0.000019307 0.001014214 -0.000020894 ------------------------------------------------------------------- Cartesian Forces: Max 0.005327541 RMS 0.001891967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005542947 RMS 0.001839794 Search for a saddle point. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07874 0.00548 0.00895 0.00996 0.01194 Eigenvalues --- 0.02633 0.02928 0.03423 0.05070 0.05810 Eigenvalues --- 0.06962 0.07387 0.08811 0.12892 0.13249 Eigenvalues --- 0.21207 0.22482 0.27460 0.40065 0.40258 Eigenvalues --- 0.50041 0.50929 0.69098 0.76119 Eigenvectors required to have negative eigenvalues: R5 R4 R6 R10 A9 1 -0.48745 0.48659 -0.48533 0.48441 0.08906 A4 A5 A10 R2 R8 1 0.08904 -0.08605 -0.08602 -0.06280 -0.06279 RFO step: Lambda0=3.607665143D-08 Lambda=-5.24693316D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01221487 RMS(Int)= 0.00002549 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 0.00043 0.00000 0.00027 0.00027 2.05755 R2 2.42908 0.00138 0.00000 0.00126 0.00125 2.43033 R3 2.42895 0.00180 0.00000 0.00135 0.00134 2.43029 R4 2.29196 0.00467 0.00000 -0.00524 -0.00524 2.28672 R5 2.26597 0.00554 0.00000 0.05208 0.05208 2.31805 R6 2.28835 0.00449 0.00000 -0.00732 -0.00733 2.28102 R7 2.05687 0.00037 0.00000 0.00136 0.00136 2.05822 R8 2.42922 0.00135 0.00000 0.00094 0.00094 2.43016 R9 2.42907 0.00175 0.00000 0.00109 0.00110 2.43016 R10 2.27058 0.00550 0.00000 0.04954 0.04954 2.32012 A1 2.04424 -0.00023 0.00000 -0.00120 -0.00119 2.04305 A2 2.04490 -0.00040 0.00000 -0.00184 -0.00183 2.04306 A3 2.19405 0.00063 0.00000 0.00304 0.00302 2.19707 A4 2.08211 -0.00044 0.00000 -0.00553 -0.00555 2.07656 A5 2.07838 -0.00021 0.00000 -0.00297 -0.00299 2.07539 A6 2.04421 -0.00026 0.00000 -0.00104 -0.00105 2.04316 A7 2.04485 -0.00042 0.00000 -0.00170 -0.00171 2.04314 A8 2.19413 0.00068 0.00000 0.00274 0.00276 2.19689 A9 2.08209 -0.00044 0.00000 -0.00519 -0.00516 2.07693 A10 2.07886 -0.00029 0.00000 -0.00448 -0.00446 2.07441 A11 3.06995 0.00003 0.00000 0.00605 0.00605 3.07600 A12 3.06998 0.00005 0.00000 0.00633 0.00633 3.07632 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005543 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.028526 0.001800 NO RMS Displacement 0.012211 0.001200 NO Predicted change in Energy=-2.637543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078525 1.798264 -0.041706 2 1 0 0.126313 2.885732 -0.066835 3 8 0 1.191174 1.161279 -0.142944 4 1 0 1.178386 -0.048499 -0.119093 5 8 0 -1.085455 1.266622 0.086535 6 6 0 -0.078850 -1.801950 0.041402 7 1 0 -0.127542 -2.889733 0.066629 8 8 0 -1.190836 -1.163972 0.142555 9 8 0 1.085463 -1.271208 -0.086855 10 1 0 -1.177180 0.063466 0.118287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088808 0.000000 3 O 1.286075 2.028167 0.000000 4 H 2.150864 3.117579 1.210081 0.000000 5 O 1.286055 2.028157 2.290589 2.626176 0.000000 6 C 3.604609 4.693417 3.229190 2.163559 3.229771 7 H 4.693774 5.782582 4.265399 3.132499 4.265358 8 O 3.228013 4.263664 3.340999 2.631720 2.433522 9 O 3.230730 4.266206 2.435428 1.226658 3.344178 10 H 2.147537 3.114250 2.623459 2.370143 1.207065 6 7 8 9 10 6 C 0.000000 7 H 1.089165 0.000000 8 O 1.285986 2.028450 0.000000 9 O 1.285987 2.028439 2.290342 0.000000 10 H 2.166106 3.134612 1.227754 2.634956 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801899 -0.001128 0.000000 2 1 0 2.890706 -0.002161 0.000000 3 8 0 1.215783 -1.145879 0.000000 4 1 0 0.006344 -1.185272 0.000000 5 8 0 1.217950 1.144709 0.000000 6 6 0 -1.802709 0.001453 0.000000 7 1 0 -2.891873 0.003380 0.000000 8 8 0 -1.215571 1.145581 0.000000 9 8 0 -1.219645 -1.144757 0.000000 10 1 0 0.011554 1.184866 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8261186 2.6654158 1.8287659 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.1398278629 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902923. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 2078 IAlg= 4 N= 62 NDim= 62 NE2= 4297243 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.401419093 A.U. after 11 cycles Convg = 0.7224D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292848 0.000058776 -0.000030861 2 1 -0.000023269 0.000101699 0.000000471 3 8 0.000734597 0.000419330 -0.000082498 4 1 0.000116057 -0.001365631 0.000013656 5 8 -0.000917331 0.000678887 0.000080598 6 6 -0.000342384 -0.000073763 0.000036175 7 1 0.000026852 -0.000185012 0.000000724 8 8 -0.000693694 0.000504624 0.000061116 9 8 0.001038244 0.001059068 -0.000125288 10 1 -0.000231919 -0.001197977 0.000045907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365631 RMS 0.000535899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001077141 RMS 0.000418169 Search for a saddle point. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07874 0.00549 0.00895 0.01194 0.02633 Eigenvalues --- 0.02881 0.02928 0.04057 0.05078 0.05903 Eigenvalues --- 0.06969 0.07387 0.08811 0.12891 0.13249 Eigenvalues --- 0.21248 0.22485 0.27125 0.40069 0.40240 Eigenvalues --- 0.50043 0.51044 0.69110 0.77191 Eigenvectors required to have negative eigenvalues: R6 R10 R4 R5 A9 1 -0.49140 0.49005 0.48150 -0.48067 0.08873 A4 A10 A5 R8 R2 1 0.08843 -0.08671 -0.08629 -0.06311 -0.06307 RFO step: Lambda0=7.234300511D-08 Lambda=-4.82791653D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00383815 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00010 0.00000 0.00057 0.00057 2.05812 R2 2.43033 0.00073 0.00000 0.00025 0.00025 2.43058 R3 2.43029 0.00101 0.00000 0.00048 0.00048 2.43077 R4 2.28672 0.00050 0.00000 0.01466 0.01466 2.30138 R5 2.31805 -0.00086 0.00000 -0.01800 -0.01800 2.30005 R6 2.28102 0.00077 0.00000 0.01929 0.01929 2.30031 R7 2.05822 0.00018 0.00000 -0.00003 -0.00003 2.05819 R8 2.43016 0.00071 0.00000 0.00047 0.00047 2.43063 R9 2.43016 0.00108 0.00000 0.00056 0.00056 2.43072 R10 2.32012 -0.00044 0.00000 -0.01455 -0.01455 2.30556 A1 2.04305 -0.00022 0.00000 -0.00035 -0.00035 2.04270 A2 2.04306 -0.00027 0.00000 -0.00062 -0.00062 2.04244 A3 2.19707 0.00049 0.00000 0.00097 0.00097 2.19804 A4 2.07656 -0.00009 0.00000 0.00040 0.00040 2.07696 A5 2.07539 -0.00013 0.00000 -0.00029 -0.00030 2.07509 A6 2.04316 -0.00019 0.00000 -0.00046 -0.00046 2.04269 A7 2.04314 -0.00026 0.00000 -0.00064 -0.00065 2.04249 A8 2.19689 0.00045 0.00000 0.00111 0.00111 2.19800 A9 2.07693 -0.00016 0.00000 -0.00058 -0.00058 2.07635 A10 2.07441 0.00003 0.00000 0.00130 0.00130 2.07571 A11 3.07600 -0.00025 0.00000 -0.00088 -0.00088 3.07511 A12 3.07632 -0.00034 0.00000 -0.00202 -0.00202 3.07429 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.013748 0.001800 NO RMS Displacement 0.003838 0.001200 NO Predicted change in Energy=-2.413083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078988 1.799651 -0.041779 2 1 0 0.127523 2.887385 -0.066990 3 8 0 1.191547 1.162235 -0.143000 4 1 0 1.178766 -0.055301 -0.119005 5 8 0 -1.085908 1.269423 0.086530 6 6 0 -0.078736 -1.799878 0.041352 7 1 0 -0.126198 -2.887703 0.066453 8 8 0 -1.191949 -1.163564 0.142661 9 8 0 1.085586 -1.268439 -0.086919 10 1 0 -1.179618 0.056190 0.118671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089108 0.000000 3 O 1.286208 2.028316 0.000000 4 H 2.157851 3.125255 1.217840 0.000000 5 O 1.286308 2.028246 2.291500 2.631708 0.000000 6 C 3.603942 4.693049 3.228269 2.156519 3.230642 7 H 4.693091 5.782199 4.264074 3.124073 4.266515 8 O 3.229542 4.265576 3.342453 2.630020 2.435943 9 O 3.229312 4.264874 2.433629 1.217135 3.344580 10 H 2.156267 3.123899 2.629492 2.372950 1.217271 6 7 8 9 10 6 C 0.000000 7 H 1.089150 0.000000 8 O 1.286236 2.028371 0.000000 9 O 1.286283 2.028290 2.291478 0.000000 10 H 2.159377 3.127128 1.220052 2.632120 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801940 -0.001112 -0.000001 2 1 0 2.891047 -0.002534 -0.000002 3 8 0 1.215756 -1.145978 0.000000 4 1 0 -0.001422 -1.186103 0.000001 5 8 0 1.218996 1.145520 0.000001 6 6 0 -1.802001 0.000695 0.000000 7 1 0 -2.891150 0.001037 -0.000002 8 8 0 -1.216947 1.146171 0.000000 9 8 0 -1.217873 -1.145306 0.000001 10 1 0 0.002427 1.186844 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8206321 2.6655156 1.8282719 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0942417336 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902923. SCF Done: E(RB3LYP) = -379.401444286 A.U. after 9 cycles Convg = 0.7786D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210890 0.000126259 -0.000023777 2 1 -0.000017164 0.000062354 0.000000601 3 8 0.000441562 0.000117559 -0.000047104 4 1 0.000054658 -0.000154411 -0.000002660 5 8 -0.000650193 -0.000467212 0.000074774 6 6 -0.000179411 -0.000125401 0.000020582 7 1 0.000007901 -0.000050782 0.000000156 8 8 -0.000448388 0.000406916 0.000037989 9 8 0.000599007 0.000071756 -0.000062254 10 1 -0.000018861 0.000012962 0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650193 RMS 0.000240628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000656954 RMS 0.000220782 Search for a saddle point. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07849 0.00549 0.00895 0.01194 0.01979 Eigenvalues --- 0.02633 0.02928 0.05010 0.05707 0.05948 Eigenvalues --- 0.06958 0.07387 0.08811 0.12879 0.13253 Eigenvalues --- 0.20997 0.22485 0.26852 0.40069 0.40224 Eigenvalues --- 0.50047 0.51177 0.69111 0.77745 Eigenvectors required to have negative eigenvalues: R5 R4 R10 R6 A5 1 0.49183 -0.49016 -0.48810 0.47315 0.08876 A4 A10 A9 R2 R8 1 -0.08866 0.08648 -0.08627 0.06500 0.06481 RFO step: Lambda0=8.642751956D-08 Lambda=-8.75052415D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00335203 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05812 0.00006 0.00000 0.00032 0.00032 2.05844 R2 2.43058 0.00042 0.00000 0.00073 0.00073 2.43131 R3 2.43077 0.00066 0.00000 0.00050 0.00050 2.43127 R4 2.30138 0.00016 0.00000 0.01041 0.01041 2.31179 R5 2.30005 0.00001 0.00000 0.00182 0.00182 2.30187 R6 2.30031 -0.00032 0.00000 -0.00133 -0.00133 2.29898 R7 2.05819 0.00005 0.00000 0.00006 0.00006 2.05825 R8 2.43063 0.00045 0.00000 0.00040 0.00040 2.43103 R9 2.43072 0.00062 0.00000 0.00078 0.00078 2.43150 R10 2.30556 -0.00031 0.00000 -0.01176 -0.01176 2.29380 A1 2.04270 -0.00009 0.00000 -0.00038 -0.00038 2.04232 A2 2.04244 -0.00013 0.00000 -0.00037 -0.00037 2.04207 A3 2.19804 0.00023 0.00000 0.00075 0.00075 2.19879 A4 2.07696 -0.00013 0.00000 -0.00223 -0.00223 2.07473 A5 2.07509 0.00002 0.00000 0.00197 0.00197 2.07707 A6 2.04269 -0.00011 0.00000 -0.00028 -0.00028 2.04241 A7 2.04249 -0.00013 0.00000 -0.00062 -0.00062 2.04188 A8 2.19800 0.00023 0.00000 0.00090 0.00090 2.19890 A9 2.07635 -0.00002 0.00000 0.00117 0.00117 2.07752 A10 2.07571 -0.00010 0.00000 -0.00135 -0.00134 2.07436 A11 3.07511 -0.00018 0.00000 -0.00307 -0.00307 3.07204 A12 3.07429 -0.00005 0.00000 0.00185 0.00185 3.07614 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.007306 0.001800 NO RMS Displacement 0.003351 0.001200 NO Predicted change in Energy=-4.332063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078449 1.799735 -0.041725 2 1 0 0.123656 2.887790 -0.066605 3 8 0 1.193524 1.165997 -0.143271 4 1 0 1.182179 -0.057064 -0.119319 5 8 0 -1.085249 1.266227 0.086524 6 6 0 -0.079682 -1.798857 0.041429 7 1 0 -0.129927 -2.886583 0.066811 8 8 0 -1.191631 -1.159887 0.142559 9 8 0 1.086700 -1.270984 -0.086983 10 1 0 -1.178020 0.053627 0.118557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089278 0.000000 3 O 1.286595 2.028562 0.000000 4 H 2.161467 3.129762 1.223348 0.000000 5 O 1.286574 2.028390 2.292522 2.633382 0.000000 6 C 3.603025 4.692300 3.231955 2.156845 3.226134 7 H 4.692204 5.781478 4.268380 3.124492 4.261321 8 O 3.225899 4.261152 3.343711 2.630546 2.429091 9 O 3.232326 4.268872 2.439971 1.218099 3.344384 10 H 2.157150 3.124280 2.632516 2.374737 1.216565 6 7 8 9 10 6 C 0.000000 7 H 1.089182 0.000000 8 O 1.286446 2.028407 0.000000 9 O 1.286696 2.028298 2.292559 0.000000 10 H 2.154993 3.121860 1.213827 2.631691 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801617 0.000638 -0.000001 2 1 0 2.890893 0.003043 -0.000003 3 8 0 1.219720 -1.146847 -0.000001 4 1 0 -0.002895 -1.189184 0.000001 5 8 0 1.214954 1.145670 0.000002 6 6 0 -1.801407 0.001334 -0.000001 7 1 0 -2.890586 0.004002 -0.000002 8 8 0 -1.214137 1.145911 -0.000001 9 8 0 -1.220251 -1.146639 0.000002 10 1 0 -0.000957 1.185552 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8152050 2.6664059 1.8281547 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0634188345 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902923. SCF Done: E(RB3LYP) = -379.401433661 A.U. after 9 cycles Convg = 0.8056D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012941 0.000071141 -0.000002614 2 1 0.000024946 -0.000011474 -0.000002292 3 8 0.000072768 -0.001234618 0.000015580 4 1 -0.000104045 0.000202713 0.000006837 5 8 -0.000021458 0.000825729 -0.000013280 6 6 -0.000135888 -0.000100122 0.000015693 7 1 0.000021699 0.000011234 -0.000002398 8 8 -0.000051635 -0.001183222 0.000027295 9 8 0.000276710 0.001070802 -0.000048136 10 1 -0.000096039 0.000347817 0.000003316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234618 RMS 0.000410639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001097754 RMS 0.000357508 Search for a saddle point. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07819 0.00549 0.00895 0.01194 0.01691 Eigenvalues --- 0.02633 0.02928 0.05044 0.05860 0.06943 Eigenvalues --- 0.07386 0.08811 0.12870 0.13132 0.17516 Eigenvalues --- 0.20832 0.22484 0.26744 0.40069 0.40224 Eigenvalues --- 0.50130 0.51274 0.69144 0.78317 Eigenvectors required to have negative eigenvalues: R4 R6 R10 R5 A10 1 -0.50151 0.48882 -0.47933 0.47304 0.09092 A9 A5 A4 R2 R8 1 -0.08963 0.08608 -0.08386 0.06634 0.06629 RFO step: Lambda0=1.614727351D-08 Lambda=-2.48507854D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269044 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05844 -0.00001 0.00000 -0.00009 -0.00009 2.05835 R2 2.43131 0.00012 0.00000 -0.00006 -0.00006 2.43125 R3 2.43127 0.00006 0.00000 0.00018 0.00018 2.43146 R4 2.31179 -0.00110 0.00000 -0.00907 -0.00907 2.30273 R5 2.30187 -0.00090 0.00000 -0.00172 -0.00172 2.30015 R6 2.29898 0.00075 0.00000 0.00159 0.00159 2.30057 R7 2.05825 -0.00001 0.00000 0.00009 0.00009 2.05834 R8 2.43103 0.00001 0.00000 0.00022 0.00022 2.43125 R9 2.43150 0.00024 0.00000 -0.00004 -0.00004 2.43146 R10 2.29380 0.00110 0.00000 0.00855 0.00855 2.30235 A1 2.04232 -0.00004 0.00000 0.00003 0.00003 2.04235 A2 2.04207 0.00002 0.00000 -0.00009 -0.00009 2.04198 A3 2.19879 0.00002 0.00000 0.00007 0.00007 2.19886 A4 2.07473 0.00027 0.00000 0.00137 0.00137 2.07610 A5 2.07707 -0.00027 0.00000 -0.00132 -0.00132 2.07574 A6 2.04241 0.00002 0.00000 -0.00006 -0.00006 2.04235 A7 2.04188 -0.00003 0.00000 0.00009 0.00009 2.04197 A8 2.19890 0.00001 0.00000 -0.00003 -0.00003 2.19886 A9 2.07752 -0.00027 0.00000 -0.00142 -0.00142 2.07610 A10 2.07436 0.00025 0.00000 0.00138 0.00138 2.07575 A11 3.07204 0.00031 0.00000 0.00203 0.00203 3.07408 A12 3.07614 -0.00033 0.00000 -0.00208 -0.00208 3.07406 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.005955 0.001800 NO RMS Displacement 0.002690 0.001200 NO Predicted change in Energy=-1.241732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079077 1.799242 -0.041780 2 1 0 0.126808 2.887138 -0.066912 3 8 0 1.192637 1.162881 -0.143123 4 1 0 1.180143 -0.055368 -0.119144 5 8 0 -1.085999 1.268533 0.086557 6 6 0 -0.079074 -1.799199 0.041374 7 1 0 -0.126789 -2.887091 0.066502 8 8 0 -1.192640 -1.162853 0.142717 9 8 0 1.086001 -1.268483 -0.086960 10 1 0 -1.180163 0.055200 0.118745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089233 0.000000 3 O 1.286562 2.028512 0.000000 4 H 2.158219 3.125793 1.218550 0.000000 5 O 1.286671 2.028382 2.292618 2.632570 0.000000 6 C 3.602874 4.692107 3.228809 2.156928 3.229074 7 H 4.692101 5.781334 4.264634 3.124290 4.264938 8 O 3.228824 4.264658 3.343695 2.631576 2.434371 9 O 3.229067 4.264931 2.434350 1.217188 3.344270 10 H 2.157112 3.124502 2.631675 2.374838 1.217407 6 7 8 9 10 6 C 0.000000 7 H 1.089227 0.000000 8 O 1.286560 2.028508 0.000000 9 O 1.286673 2.028373 2.292622 0.000000 10 H 2.158049 3.125604 1.218352 2.632479 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801442 -0.000306 0.000000 2 1 0 2.890675 -0.000407 -0.000002 3 8 0 1.216891 -1.146404 -0.000001 4 1 0 -0.000968 -1.187413 0.000000 5 8 0 1.217477 1.146214 0.000001 6 6 0 -1.801431 0.000303 0.000000 7 1 0 -2.890659 0.000389 -0.000001 8 8 0 -1.216894 1.146407 -0.000001 9 8 0 -1.217459 -1.146215 0.000001 10 1 0 0.000767 1.187425 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8147725 2.6667032 1.8282517 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0646307173 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902923. SCF Done: E(RB3LYP) = -379.401446115 A.U. after 9 cycles Convg = 0.8032D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064361 0.000053911 -0.000007531 2 1 0.000001463 -0.000013351 0.000000120 3 8 0.000019993 0.000002247 -0.000002098 4 1 -0.000001973 -0.000043026 0.000001031 5 8 -0.000096408 -0.000082522 0.000011289 6 6 -0.000060589 -0.000055095 0.000007194 7 1 -0.000002252 0.000013342 -0.000000010 8 8 -0.000022666 -0.000011172 0.000002508 9 8 0.000093570 0.000064148 -0.000010739 10 1 0.000004502 0.000071519 -0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096408 RMS 0.000041430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094964 RMS 0.000026687 Search for a saddle point. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06918 0.00549 0.00895 0.01194 0.02633 Eigenvalues --- 0.02928 0.03535 0.05045 0.05898 0.07006 Eigenvalues --- 0.07386 0.08811 0.12891 0.13130 0.18302 Eigenvalues --- 0.21196 0.22486 0.26580 0.40073 0.40238 Eigenvalues --- 0.50151 0.51439 0.69153 0.77342 Eigenvectors required to have negative eigenvalues: R4 R5 R10 R6 A10 1 -0.50167 0.49692 -0.48285 0.46558 0.07750 A9 A5 A4 R2 R8 1 -0.07717 0.07712 -0.07685 0.06868 0.06759 RFO step: Lambda0=5.609221600D-08 Lambda=-3.63579058D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05835 -0.00001 0.00000 -0.00004 -0.00004 2.05831 R2 2.43125 0.00002 0.00000 0.00009 0.00009 2.43133 R3 2.43146 0.00009 0.00000 0.00009 0.00009 2.43154 R4 2.30273 0.00001 0.00000 -0.00070 -0.00070 2.30202 R5 2.30015 -0.00003 0.00000 0.00061 0.00061 2.30076 R6 2.30057 -0.00005 0.00000 0.00016 0.00016 2.30072 R7 2.05834 -0.00001 0.00000 -0.00003 -0.00003 2.05831 R8 2.43125 0.00003 0.00000 0.00009 0.00009 2.43133 R9 2.43146 0.00009 0.00000 0.00008 0.00008 2.43154 R10 2.30235 0.00002 0.00000 -0.00029 -0.00029 2.30206 A1 2.04235 -0.00001 0.00000 -0.00007 -0.00007 2.04227 A2 2.04198 0.00000 0.00000 0.00007 0.00007 2.04204 A3 2.19886 0.00001 0.00000 0.00001 0.00001 2.19887 A4 2.07610 0.00000 0.00000 -0.00004 -0.00004 2.07606 A5 2.07574 -0.00001 0.00000 -0.00001 -0.00001 2.07574 A6 2.04235 -0.00001 0.00000 -0.00007 -0.00007 2.04227 A7 2.04197 0.00000 0.00000 0.00007 0.00007 2.04204 A8 2.19886 0.00001 0.00000 0.00000 0.00000 2.19887 A9 2.07610 0.00000 0.00000 -0.00005 -0.00005 2.07605 A10 2.07575 -0.00001 0.00000 0.00000 0.00000 2.07574 A11 3.07408 0.00000 0.00000 0.00004 0.00004 3.07411 A12 3.07406 0.00000 0.00000 0.00006 0.00006 3.07413 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy= 9.867178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.2867 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.2185 -DE/DX = 0.0 ! ! R5 R(4,9) 1.2172 -DE/DX = 0.0 ! ! R6 R(5,10) 1.2174 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0892 -DE/DX = 0.0 ! ! R8 R(6,8) 1.2866 -DE/DX = 0.0 ! ! R9 R(6,9) 1.2867 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.2184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.0179 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9968 -DE/DX = 0.0 ! ! A3 A(3,1,5) 125.9853 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9518 -DE/DX = 0.0 ! ! A5 A(1,5,10) 118.9314 -DE/DX = 0.0 ! ! A6 A(7,6,8) 117.018 -DE/DX = 0.0 ! ! A7 A(7,6,9) 116.9963 -DE/DX = 0.0 ! ! A8 A(8,6,9) 125.9857 -DE/DX = 0.0 ! ! A9 A(6,8,10) 118.9519 -DE/DX = 0.0 ! ! A10 A(4,9,6) 118.9314 -DE/DX = 0.0 ! ! A11 L(3,4,9,10,-1) 176.1317 -DE/DX = 0.0 ! ! A12 L(5,10,8,4,-1) 176.1308 -DE/DX = 0.0 ! ! A13 L(3,4,9,10,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(5,10,8,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -180.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,10) 179.9999 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) -0.0001 -DE/DX = 0.0 ! ! D5 D(1,3,9,6) 0.0001 -DE/DX = 0.0 ! ! D6 D(1,5,8,6) 0.0002 -DE/DX = 0.0 ! ! D7 D(7,6,8,10) -180.0 -DE/DX = 0.0 ! ! D8 D(9,6,8,10) 0.0 -DE/DX = 0.0 ! ! D9 D(7,6,9,4) 179.9999 -DE/DX = 0.0 ! ! D10 D(8,6,9,4) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079077 1.799242 -0.041780 2 1 0 0.126808 2.887138 -0.066912 3 8 0 1.192637 1.162881 -0.143123 4 1 0 1.180143 -0.055368 -0.119144 5 8 0 -1.085999 1.268533 0.086557 6 6 0 -0.079074 -1.799199 0.041374 7 1 0 -0.126789 -2.887091 0.066502 8 8 0 -1.192640 -1.162853 0.142717 9 8 0 1.086001 -1.268483 -0.086960 10 1 0 -1.180163 0.055200 0.118745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089233 0.000000 3 O 1.286562 2.028512 0.000000 4 H 2.158219 3.125793 1.218550 0.000000 5 O 1.286671 2.028382 2.292618 2.632570 0.000000 6 C 3.602874 4.692107 3.228809 2.156928 3.229074 7 H 4.692101 5.781334 4.264634 3.124290 4.264938 8 O 3.228824 4.264658 3.343695 2.631576 2.434371 9 O 3.229067 4.264931 2.434350 1.217188 3.344270 10 H 2.157112 3.124502 2.631675 2.374838 1.217407 6 7 8 9 10 6 C 0.000000 7 H 1.089227 0.000000 8 O 1.286560 2.028508 0.000000 9 O 1.286673 2.028373 2.292622 0.000000 10 H 2.158049 3.125604 1.218352 2.632479 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801442 -0.000306 0.000000 2 1 0 2.890675 -0.000407 -0.000002 3 8 0 1.216891 -1.146404 -0.000001 4 1 0 -0.000968 -1.187413 0.000000 5 8 0 1.217477 1.146214 0.000001 6 6 0 -1.801431 0.000303 0.000000 7 1 0 -2.890659 0.000389 -0.000001 8 8 0 -1.216894 1.146407 -0.000001 9 8 0 -1.217459 -1.146215 0.000001 10 1 0 0.000767 1.187425 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8147725 2.6667032 1.8282517 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19386 -19.19380 -19.19378 -19.19373 -10.36287 Alpha occ. eigenvalues -- -10.36281 -1.14812 -1.12468 -1.06197 -1.03440 Alpha occ. eigenvalues -- -0.70927 -0.63373 -0.62482 -0.53619 -0.51416 Alpha occ. eigenvalues -- -0.49095 -0.47489 -0.46217 -0.43385 -0.36527 Alpha occ. eigenvalues -- -0.35028 -0.33203 -0.32288 -0.31188 Alpha virt. eigenvalues -- -0.04628 -0.03589 0.10146 0.12086 0.15343 Alpha virt. eigenvalues -- 0.16583 0.24035 0.28156 0.28304 0.36312 Alpha virt. eigenvalues -- 0.47923 0.49344 0.50563 0.57357 0.58407 Alpha virt. eigenvalues -- 0.63425 0.66904 0.67612 0.73447 0.78632 Alpha virt. eigenvalues -- 0.84184 0.84528 0.85831 0.89032 0.95420 Alpha virt. eigenvalues -- 0.96778 1.03269 1.03505 1.11355 1.14161 Alpha virt. eigenvalues -- 1.29277 1.33977 1.35196 1.51873 1.66551 Alpha virt. eigenvalues -- 1.67628 1.80807 2.03624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.647616 0.385129 0.286000 -0.016372 0.285701 0.002484 2 H 0.385129 0.566159 -0.070506 0.001817 -0.070550 0.000059 3 O 0.286000 -0.070506 8.340315 0.137850 -0.085769 0.006055 4 H -0.016372 0.001817 0.137850 0.291141 0.002346 -0.016389 5 O 0.285701 -0.070550 -0.085769 0.002346 8.340499 0.006053 6 C 0.002484 0.000059 0.006055 -0.016389 0.006053 4.647583 7 H 0.000059 -0.000002 -0.000187 0.001819 -0.000187 0.385136 8 O 0.006055 -0.000187 -0.000245 0.002361 -0.088074 0.285997 9 O 0.006054 -0.000187 -0.088079 0.138043 -0.000239 0.285700 10 H -0.016389 0.001820 0.002359 0.001941 0.138060 -0.016371 7 8 9 10 1 C 0.000059 0.006055 0.006054 -0.016389 2 H -0.000002 -0.000187 -0.000187 0.001820 3 O -0.000187 -0.000245 -0.088079 0.002359 4 H 0.001819 0.002361 0.138043 0.001941 5 O -0.000187 -0.088074 -0.000239 0.138060 6 C 0.385136 0.285997 0.285700 -0.016371 7 H 0.566095 -0.070497 -0.070541 0.001816 8 O -0.070497 8.340265 -0.085760 0.137832 9 O -0.070541 -0.085760 8.340456 0.002347 10 H 0.001816 0.137832 0.002347 0.291141 Mulliken atomic charges: 1 1 C 0.413662 2 H 0.186445 3 O -0.527794 4 H 0.455444 5 O -0.527841 6 C 0.413693 7 H 0.186489 8 O -0.527749 9 O -0.527796 10 H 0.455446 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.600107 3 O -0.527794 5 O -0.072395 6 C 0.600182 8 O -0.527749 9 O -0.072351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 606.4762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.0000 Z= 0.0000 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5235 YY= -44.0061 ZZ= -33.6556 XY= -0.0024 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5382 YY= -8.9444 ZZ= 1.4061 XY= -0.0024 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0072 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0022 XXY= -0.0003 XXZ= 0.0000 XZZ= -0.0008 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.7715 YYYY= -226.8282 ZZZZ= -25.8349 XXXY= -0.0343 XXXZ= 0.0000 YYYX= 0.0086 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -143.7896 XXZZ= -83.8207 YYZZ= -40.0048 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 2.400646307173D+02 E-N=-1.372246786590D+03 KE= 3.772689804964D+02 1\1\GINC-BERTOZZI\FTS\RB3LYP\6-31G\C2H4O4\SOPHIYA\15-Jul-2026\0\\# opt =(calcfc,ts,noeigen) freq rb3lyp/6-31g geom=connectivity\\Title Card R equired\\0,1\C,0.0790770178,1.799241528,-0.0417799726\H,0.126807526,2. 8871376384,-0.0669124114\O,1.1926372453,1.1628813917,-0.1431233159\H,1 .1801426038,-0.0553681785,-0.1191436085\O,-1.085998599,1.2685330981,0. 086556521\C,-0.0790740996,-1.799198953,0.0413737599\H,-0.1267891724,-2 .8870905207,0.0665023045\O,-1.1926404707,-1.1628525917,0.1427171601\O, 1.0860005315,-1.268483219,-0.0869595142\H,-1.1801625725,0.0551998167,0 .1187450903\\Version=EM64L-G09RevC.01\State=1-A\HF=-379.4014461\RMSD=8 .032e-09\RMSF=4.143e-05\Dipole=-0.0000372,-0.0006892,0.0000153\Quadrup ole=-6.5476414,5.5770251,0.9706163,0.5514064,0.7616362,-0.1405286\PG=C 01 [X(C2H4O4)]\\@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 53.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 15 23:13:48 2026. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: formicacid-ts.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0790770178,1.799241528,-0.0417799726 H,0,0.126807526,2.8871376384,-0.0669124114 O,0,1.1926372453,1.1628813917,-0.1431233159 H,0,1.1801426038,-0.0553681785,-0.1191436085 O,0,-1.085998599,1.2685330981,0.086556521 C,0,-0.0790740996,-1.799198953,0.0413737599 H,0,-0.1267891724,-2.8870905207,0.0665023045 O,0,-1.1926404707,-1.1628525917,0.1427171601 O,0,1.0860005315,-1.268483219,-0.0869595142 H,0,-1.1801625725,0.0551998167,0.1187450903 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.2867 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.2185 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.2172 calculate D2E/DX2 analytically ! ! R6 R(5,10) 1.2174 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.2866 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.2867 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.2184 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.0179 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.9968 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 125.9853 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9518 calculate D2E/DX2 analytically ! ! A5 A(1,5,10) 118.9314 calculate D2E/DX2 analytically ! ! A6 A(7,6,8) 117.018 calculate D2E/DX2 analytically ! ! A7 A(7,6,9) 116.9963 calculate D2E/DX2 analytically ! ! A8 A(8,6,9) 125.9857 calculate D2E/DX2 analytically ! ! A9 A(6,8,10) 118.9519 calculate D2E/DX2 analytically ! ! A10 A(4,9,6) 118.9314 calculate D2E/DX2 analytically ! ! A11 L(3,4,9,10,-1) 176.1317 calculate D2E/DX2 analytically ! ! A12 L(5,10,8,4,-1) 176.1308 calculate D2E/DX2 analytically ! ! A13 L(3,4,9,10,-2) 180.0 calculate D2E/DX2 analytically ! ! A14 L(5,10,8,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,10) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(1,3,9,6) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(1,5,8,6) 0.0002 calculate D2E/DX2 analytically ! ! D7 D(7,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,6,9,4) 179.9999 calculate D2E/DX2 analytically ! ! D10 D(8,6,9,4) -0.0001 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079077 1.799242 -0.041780 2 1 0 0.126808 2.887138 -0.066912 3 8 0 1.192637 1.162881 -0.143123 4 1 0 1.180143 -0.055368 -0.119144 5 8 0 -1.085999 1.268533 0.086557 6 6 0 -0.079074 -1.799199 0.041374 7 1 0 -0.126789 -2.887091 0.066502 8 8 0 -1.192640 -1.162853 0.142717 9 8 0 1.086001 -1.268483 -0.086960 10 1 0 -1.180163 0.055200 0.118745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089233 0.000000 3 O 1.286562 2.028512 0.000000 4 H 2.158219 3.125793 1.218550 0.000000 5 O 1.286671 2.028382 2.292618 2.632570 0.000000 6 C 3.602874 4.692107 3.228809 2.156928 3.229074 7 H 4.692101 5.781334 4.264634 3.124290 4.264938 8 O 3.228824 4.264658 3.343695 2.631576 2.434371 9 O 3.229067 4.264931 2.434350 1.217188 3.344270 10 H 2.157112 3.124502 2.631675 2.374838 1.217407 6 7 8 9 10 6 C 0.000000 7 H 1.089227 0.000000 8 O 1.286560 2.028508 0.000000 9 O 1.286673 2.028373 2.292622 0.000000 10 H 2.158049 3.125604 1.218352 2.632479 0.000000 Stoichiometry C2H4O4 Framework group C1[X(C2H4O4)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801442 -0.000306 0.000000 2 1 0 2.890675 -0.000407 -0.000002 3 8 0 1.216891 -1.146404 -0.000001 4 1 0 -0.000968 -1.187413 0.000000 5 8 0 1.217477 1.146214 0.000001 6 6 0 -1.801431 0.000303 0.000000 7 1 0 -2.890659 0.000389 -0.000001 8 8 0 -1.216894 1.146407 -0.000001 9 8 0 -1.217459 -1.146215 0.000001 10 1 0 0.000767 1.187425 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8147725 2.6667032 1.8282517 Standard basis: 6-31G (6D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 240.0646307173 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 62 NBsUse= 62 1.00D-06 NBFU= 62 Initial guess read from the checkpoint file: formicacid-ts.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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2902923. SCF Done: E(RB3LYP) = -379.401446115 A.U. after 1 cycles Convg = 0.1008D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111 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=2711005. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 2.76D-15 3.03D-09 XBig12= 5.28D+01 4.62D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.76D-15 3.03D-09 XBig12= 1.42D+01 9.13D-01. 30 vectors produced by pass 2 Test12= 2.76D-15 3.03D-09 XBig12= 2.88D-02 4.23D-02. 30 vectors produced by pass 3 Test12= 2.76D-15 3.03D-09 XBig12= 4.70D-05 2.41D-03. 30 vectors produced by pass 4 Test12= 2.76D-15 3.03D-09 XBig12= 9.02D-08 9.76D-05. 18 vectors produced by pass 5 Test12= 2.76D-15 3.03D-09 XBig12= 4.29D-11 2.13D-06. 2 vectors produced by pass 6 Test12= 2.76D-15 3.03D-09 XBig12= 2.50D-14 4.90D-08. Inverted reduced A of dimension 170 with in-core refinement. Isotropic polarizability for W= 0.000000 33.04 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19386 -19.19380 -19.19378 -19.19373 -10.36287 Alpha occ. eigenvalues -- -10.36281 -1.14812 -1.12468 -1.06197 -1.03440 Alpha occ. eigenvalues -- -0.70927 -0.63373 -0.62482 -0.53619 -0.51416 Alpha occ. eigenvalues -- -0.49095 -0.47489 -0.46217 -0.43385 -0.36527 Alpha occ. eigenvalues -- -0.35028 -0.33203 -0.32288 -0.31188 Alpha virt. eigenvalues -- -0.04628 -0.03589 0.10146 0.12086 0.15343 Alpha virt. eigenvalues -- 0.16583 0.24035 0.28156 0.28304 0.36312 Alpha virt. eigenvalues -- 0.47923 0.49344 0.50563 0.57357 0.58407 Alpha virt. eigenvalues -- 0.63425 0.66904 0.67612 0.73447 0.78632 Alpha virt. eigenvalues -- 0.84184 0.84528 0.85831 0.89032 0.95420 Alpha virt. eigenvalues -- 0.96778 1.03269 1.03505 1.11355 1.14161 Alpha virt. eigenvalues -- 1.29277 1.33977 1.35196 1.51873 1.66551 Alpha virt. eigenvalues -- 1.67628 1.80807 2.03624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.647616 0.385129 0.286000 -0.016372 0.285701 0.002484 2 H 0.385129 0.566159 -0.070506 0.001817 -0.070550 0.000059 3 O 0.286000 -0.070506 8.340315 0.137850 -0.085769 0.006055 4 H -0.016372 0.001817 0.137850 0.291141 0.002346 -0.016389 5 O 0.285701 -0.070550 -0.085769 0.002346 8.340499 0.006053 6 C 0.002484 0.000059 0.006055 -0.016389 0.006053 4.647583 7 H 0.000059 -0.000002 -0.000187 0.001819 -0.000187 0.385136 8 O 0.006055 -0.000187 -0.000245 0.002361 -0.088074 0.285997 9 O 0.006054 -0.000187 -0.088079 0.138043 -0.000239 0.285700 10 H -0.016389 0.001820 0.002359 0.001941 0.138060 -0.016371 7 8 9 10 1 C 0.000059 0.006055 0.006054 -0.016389 2 H -0.000002 -0.000187 -0.000187 0.001820 3 O -0.000187 -0.000245 -0.088079 0.002359 4 H 0.001819 0.002361 0.138043 0.001941 5 O -0.000187 -0.088074 -0.000239 0.138060 6 C 0.385136 0.285997 0.285700 -0.016371 7 H 0.566095 -0.070497 -0.070541 0.001816 8 O -0.070497 8.340265 -0.085760 0.137832 9 O -0.070541 -0.085760 8.340456 0.002347 10 H 0.001816 0.137832 0.002347 0.291141 Mulliken atomic charges: 1 1 C 0.413662 2 H 0.186445 3 O -0.527794 4 H 0.455444 5 O -0.527841 6 C 0.413693 7 H 0.186489 8 O -0.527749 9 O -0.527796 10 H 0.455446 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.600107 3 O -0.527794 5 O -0.072395 6 C 0.600182 8 O -0.527749 9 O -0.072351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.000756 2 H 0.019320 3 O -0.924533 4 H 0.829065 5 O -0.924651 6 C 1.000763 7 H 0.019368 8 O -0.924519 9 O -0.924636 10 H 0.829066 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.020076 2 H 0.000000 3 O -0.924533 4 H 0.000000 5 O -0.095585 6 C 1.020131 7 H 0.000000 8 O -0.924519 9 O -0.095571 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 606.4762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.0000 Z= 0.0000 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.5235 YY= -44.0061 ZZ= -33.6556 XY= -0.0024 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5382 YY= -8.9444 ZZ= 1.4061 XY= -0.0024 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0072 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0022 XXY= -0.0003 XXZ= 0.0000 XZZ= -0.0008 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.7715 YYYY= -226.8282 ZZZZ= -25.8349 XXXY= -0.0343 XXXZ= 0.0000 YYYX= 0.0086 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -143.7896 XXZZ= -83.8207 YYZZ= -40.0048 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 2.400646307173D+02 E-N=-1.372246788080D+03 KE= 3.772689812066D+02 Exact polarizability: 45.680 0.007 39.496 0.000 0.000 13.933 Approx polarizability: 52.983 0.025 82.036 0.000 0.000 16.403 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1133.7010 -4.6152 -0.0016 -0.0012 -0.0009 4.7083 Low frequencies --- 8.6012 107.1574 231.2982 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -1133.7009 107.1574 231.2981 Red. masses -- 1.1314 15.9948 13.1236 Frc consts -- 0.8568 0.1082 0.4137 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.13 0.00 2 1 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 3 8 -0.02 -0.02 0.00 0.00 0.00 0.50 -0.34 0.28 0.00 4 1 0.70 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 5 8 0.02 -0.02 0.00 0.00 0.00 -0.50 0.34 0.28 0.00 6 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 7 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.26 0.00 8 8 0.02 0.02 0.00 0.00 0.00 0.50 0.34 -0.28 0.00 9 8 -0.02 0.02 0.00 0.00 0.00 -0.50 -0.34 -0.28 0.00 10 1 -0.70 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 4 5 6 A A A Frequencies -- 231.5085 310.6476 485.8341 Red. masses -- 2.1206 2.8281 8.7602 Frc consts -- 0.0670 0.1608 1.2183 IR Inten -- 21.1388 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.18 0.00 0.00 -0.17 0.39 0.00 0.00 2 1 0.00 0.00 0.63 0.00 0.00 -0.66 0.39 0.00 0.00 3 8 0.00 0.00 -0.08 0.00 0.00 0.14 0.27 0.05 0.00 4 1 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.21 0.00 5 8 0.00 0.00 -0.08 0.00 0.00 0.14 0.27 -0.05 0.00 6 6 0.00 0.00 0.18 0.00 0.00 0.17 -0.39 0.00 0.00 7 1 0.00 0.00 0.63 0.00 0.00 0.66 -0.39 0.00 0.00 8 8 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.27 -0.05 0.00 9 8 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.27 0.05 0.00 10 1 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 -0.21 0.00 7 8 9 A A A Frequencies -- 549.9713 717.3428 759.0393 Red. masses -- 7.8670 7.7185 10.9207 Frc consts -- 1.4020 2.3401 3.7071 IR Inten -- 6.5563 0.0002 1.2552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 -0.16 0.00 0.00 0.30 0.00 0.00 2 1 0.00 0.49 0.00 -0.16 0.00 0.00 0.31 0.00 0.00 3 8 0.32 -0.06 0.00 0.16 -0.27 0.00 -0.12 0.35 0.00 4 1 0.00 -0.16 0.00 0.00 -0.49 0.00 -0.22 0.00 0.00 5 8 -0.32 -0.06 0.00 0.16 0.27 0.00 -0.12 -0.35 0.00 6 6 0.00 0.14 0.00 0.16 0.00 0.00 0.30 0.00 0.00 7 1 0.00 0.49 0.00 0.16 0.00 0.00 0.31 0.00 0.00 8 8 0.32 -0.06 0.00 -0.16 0.27 0.00 -0.12 0.35 0.00 9 8 -0.32 -0.06 0.00 -0.16 -0.27 0.00 -0.11 -0.35 0.00 10 1 0.00 -0.16 0.00 0.00 0.49 0.00 -0.22 0.00 0.00 10 11 12 A A A Frequencies -- 1051.3981 1061.1035 1282.7655 Red. masses -- 1.6909 1.5853 1.0397 Frc consts -- 1.1013 1.0517 1.0080 IR Inten -- 19.3391 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 0.00 2 1 0.00 0.00 -0.66 0.00 0.00 0.69 0.00 0.00 0.00 3 8 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.02 4 1 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.71 5 8 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.02 6 6 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 0.00 7 1 0.00 0.00 -0.66 0.00 0.00 -0.69 0.00 0.00 0.00 8 8 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.02 9 8 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 10 1 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.71 13 14 15 A A A Frequencies -- 1304.8762 1336.2477 1352.5488 Red. masses -- 2.6453 1.0431 6.9798 Frc consts -- 2.6537 1.0974 7.5232 IR Inten -- 771.2591 380.8219 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.00 0.00 -0.01 -0.31 0.00 0.00 2 1 0.23 0.00 0.00 0.00 0.00 0.19 -0.34 0.00 0.00 3 8 -0.06 -0.10 0.00 0.00 0.00 -0.02 0.16 0.20 0.00 4 1 -0.62 0.00 0.00 0.00 0.00 0.68 0.00 -0.40 0.00 5 8 -0.06 0.10 0.00 0.00 0.00 -0.02 0.16 -0.20 0.00 6 6 0.19 0.00 0.00 0.00 0.00 -0.01 0.31 0.00 0.00 7 1 0.23 0.00 0.00 0.00 0.00 0.19 0.33 0.00 0.00 8 8 -0.06 -0.10 0.00 0.00 0.00 -0.02 -0.16 -0.19 0.00 9 8 -0.06 0.10 0.00 0.00 0.00 -0.02 -0.16 0.20 0.00 10 1 -0.62 0.00 0.00 0.00 0.00 0.68 0.00 0.40 0.00 16 17 18 A A A Frequencies -- 1409.7068 1417.6240 1438.8118 Red. masses -- 1.2193 1.1483 1.4303 Frc consts -- 1.4276 1.3596 1.7446 IR Inten -- 0.0000 112.5820 5831.4167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.01 0.00 0.09 0.00 0.00 2 1 0.00 -0.70 0.00 0.00 0.70 0.00 0.07 -0.01 0.00 3 8 0.04 0.04 0.00 -0.04 -0.03 0.00 -0.06 -0.03 0.00 4 1 0.01 0.00 0.00 0.01 0.07 0.00 0.69 0.00 0.00 5 8 -0.04 0.04 0.00 0.04 -0.03 0.00 -0.06 0.03 0.00 6 6 0.00 0.04 0.00 0.00 0.01 0.00 0.09 0.00 0.00 7 1 0.00 0.70 0.00 0.00 0.70 0.00 0.07 -0.01 0.00 8 8 -0.04 -0.04 0.00 -0.04 -0.03 0.00 -0.06 -0.03 0.00 9 8 0.04 -0.04 0.00 0.04 -0.03 0.00 -0.06 0.03 0.00 10 1 -0.01 0.00 0.00 0.01 0.07 0.00 0.69 0.00 0.00 19 20 21 A A A Frequencies -- 1557.7575 1654.7589 1659.3389 Red. masses -- 1.0515 7.4009 1.1214 Frc consts -- 1.5034 11.9401 1.8192 IR Inten -- 107.4024 669.2119 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.45 0.00 -0.06 0.00 0.00 2 1 0.00 -0.04 0.00 0.00 -0.43 0.00 -0.08 0.00 0.00 3 8 0.02 -0.01 0.00 -0.08 -0.16 0.00 0.02 -0.01 0.00 4 1 0.00 0.70 0.00 0.00 0.21 0.00 0.00 0.70 0.00 5 8 -0.02 -0.01 0.00 0.08 -0.16 0.00 0.02 0.01 0.00 6 6 0.00 -0.03 0.00 0.00 0.45 0.00 0.06 0.00 0.00 7 1 0.00 -0.04 0.00 0.00 -0.43 0.00 0.08 0.00 0.00 8 8 0.02 -0.01 0.00 -0.08 -0.16 0.00 -0.02 0.01 0.00 9 8 -0.02 -0.01 0.00 0.08 -0.16 0.00 -0.02 -0.01 0.00 10 1 0.00 0.70 0.00 0.00 0.21 0.00 0.00 -0.70 0.00 22 23 24 A A A Frequencies -- 1679.3204 3182.4724 3185.3018 Red. masses -- 3.5965 1.0924 1.0940 Frc consts -- 5.9759 6.5185 6.5396 IR Inten -- 0.0004 59.6972 0.0091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.30 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 2 1 0.00 0.41 0.00 0.71 0.00 0.00 -0.70 0.00 0.00 3 8 0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.47 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 5 8 -0.02 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.30 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 7 1 0.00 -0.41 0.00 0.70 0.00 0.00 0.71 0.00 0.00 8 8 -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.47 0.00 0.00 0.02 0.00 0.00 0.00 0.02 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 92.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 310.37176 676.76868 987.14044 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27906 0.12798 0.08774 Rotational constants (GHZ): 5.81477 2.66670 1.82825 1 imaginary frequencies ignored. Zero-point vibrational energy 167278.8 (Joules/Mol) 39.98059 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.18 332.79 333.09 446.95 699.01 (Kelvin) 791.29 1032.10 1092.09 1512.73 1526.69 1845.61 1877.42 1922.56 1946.01 2028.25 2039.64 2070.13 2241.26 2380.83 2387.42 2416.16 4578.86 4582.93 Zero-point correction= 0.063713 (Hartree/Particle) Thermal correction to Energy= 0.069454 Thermal correction to Enthalpy= 0.070398 Thermal correction to Gibbs Free Energy= 0.033903 Sum of electronic and zero-point Energies= -379.337733 Sum of electronic and thermal Energies= -379.331992 Sum of electronic and thermal Enthalpies= -379.331048 Sum of electronic and thermal Free Energies= -379.367543 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.583 18.761 76.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.470 Rotational 0.889 2.981 26.830 Vibrational 41.806 12.799 10.509 Vibration 1 0.606 1.944 3.320 Vibration 2 0.653 1.793 1.869 Vibration 3 0.653 1.793 1.867 Vibration 4 0.699 1.653 1.359 Vibration 5 0.842 1.281 0.695 Vibration 6 0.905 1.140 0.544 Q Log10(Q) Ln(Q) Total Bot 0.254410D-15 -15.594466 -35.907584 Total V=0 0.514609D+14 13.711477 31.571843 Vib (Bot) 0.449907D-28 -28.346877 -65.271097 Vib (Bot) 1 0.191246D+01 0.281592 0.648389 Vib (Bot) 2 0.851050D+00 -0.070045 -0.161284 Vib (Bot) 3 0.850198D+00 -0.070480 -0.162286 Vib (Bot) 4 0.608477D+00 -0.215756 -0.496797 Vib (Bot) 5 0.342520D+00 -0.465315 -1.071427 Vib (Bot) 6 0.285355D+00 -0.544615 -1.254023 Vib (V=0) 0.910051D+01 0.959066 2.208330 Vib (V=0) 1 0.247674D+01 0.393880 0.906942 Vib (V=0) 2 0.148706D+01 0.172328 0.396801 Vib (V=0) 3 0.148632D+01 0.172114 0.396307 Vib (V=0) 4 0.128756D+01 0.109766 0.252745 Vib (V=0) 5 0.110607D+01 0.043782 0.100812 Vib (V=0) 6 0.107570D+01 0.031690 0.072969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346908D+08 7.540215 17.361986 Rotational 0.163004D+06 5.212197 12.001527 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064388 0.000053924 -0.000007534 2 1 0.000001460 -0.000013356 0.000000120 3 8 0.000019983 0.000002244 -0.000002097 4 1 -0.000001973 -0.000043024 0.000001030 5 8 -0.000096421 -0.000082533 0.000011290 6 6 -0.000060588 -0.000055098 0.000007194 7 1 -0.000002252 0.000013342 -0.000000010 8 8 -0.000022667 -0.000011165 0.000002508 9 8 0.000093568 0.000064151 -0.000010739 10 1 0.000004501 0.000071515 -0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096421 RMS 0.000041433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094980 RMS 0.000026688 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02998 0.00477 0.00778 0.01182 0.03592 Eigenvalues --- 0.03628 0.05391 0.06786 0.07337 0.07799 Eigenvalues --- 0.07927 0.08132 0.14321 0.14372 0.18426 Eigenvalues --- 0.19350 0.20620 0.26460 0.35562 0.35845 Eigenvalues --- 0.52427 0.53758 0.60084 0.67223 Eigenvectors required to have negative eigenvalues: R4 R10 R6 R5 A9 1 -0.48081 -0.48065 0.47979 0.47954 -0.09549 A4 A10 A5 R9 R3 1 -0.09546 0.09533 0.09530 -0.07195 -0.07194 Angle between quadratic step and forces= 108.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032383 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05835 -0.00001 0.00000 -0.00005 -0.00005 2.05830 R2 2.43125 0.00002 0.00000 0.00019 0.00019 2.43144 R3 2.43146 0.00009 0.00000 -0.00001 -0.00001 2.43144 R4 2.30273 0.00001 0.00000 -0.00133 -0.00133 2.30139 R5 2.30015 -0.00003 0.00000 0.00124 0.00124 2.30139 R6 2.30057 -0.00005 0.00000 0.00082 0.00082 2.30139 R7 2.05834 -0.00001 0.00000 -0.00004 -0.00004 2.05830 R8 2.43125 0.00003 0.00000 0.00020 0.00020 2.43144 R9 2.43146 0.00009 0.00000 -0.00001 -0.00001 2.43144 R10 2.30235 0.00002 0.00000 -0.00096 -0.00096 2.30139 A1 2.04235 -0.00001 0.00000 -0.00019 -0.00019 2.04215 A2 2.04198 0.00000 0.00000 0.00017 0.00017 2.04215 A3 2.19886 0.00001 0.00000 0.00002 0.00002 2.19888 A4 2.07610 0.00000 0.00000 -0.00020 -0.00020 2.07590 A5 2.07574 -0.00001 0.00000 0.00016 0.00016 2.07590 A6 2.04235 -0.00001 0.00000 -0.00020 -0.00020 2.04215 A7 2.04197 0.00000 0.00000 0.00018 0.00018 2.04215 A8 2.19886 0.00001 0.00000 0.00001 0.00001 2.19888 A9 2.07610 0.00000 0.00000 -0.00020 -0.00020 2.07590 A10 2.07575 -0.00001 0.00000 0.00016 0.00016 2.07590 A11 3.07408 0.00000 0.00000 0.00002 0.00002 3.07409 A12 3.07406 0.00000 0.00000 0.00003 0.00003 3.07409 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy= 5.526555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.2867 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.2185 -DE/DX = 0.0 ! ! R5 R(4,9) 1.2172 -DE/DX = 0.0 ! ! R6 R(5,10) 1.2174 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0892 -DE/DX = 0.0 ! ! R8 R(6,8) 1.2866 -DE/DX = 0.0 ! ! R9 R(6,9) 1.2867 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.2184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.0179 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9968 -DE/DX = 0.0 ! ! A3 A(3,1,5) 125.9853 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9518 -DE/DX = 0.0 ! ! A5 A(1,5,10) 118.9314 -DE/DX = 0.0 ! ! A6 A(7,6,8) 117.018 -DE/DX = 0.0 ! ! A7 A(7,6,9) 116.9963 -DE/DX = 0.0 ! ! A8 A(8,6,9) 125.9857 -DE/DX = 0.0 ! ! A9 A(6,8,10) 118.9519 -DE/DX = 0.0 ! ! A10 A(4,9,6) 118.9314 -DE/DX = 0.0 ! ! A11 L(3,4,9,10,-1) 176.1317 -DE/DX = 0.0 ! ! A12 L(5,10,8,4,-1) 176.1308 -DE/DX = 0.0 ! ! A13 L(3,4,9,10,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(5,10,8,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,10) 179.9999 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) -0.0001 -DE/DX = 0.0 ! ! D5 D(1,3,9,6) 0.0001 -DE/DX = 0.0 ! ! D6 D(1,5,8,6) 0.0002 -DE/DX = 0.0 ! ! D7 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! ! D8 D(9,6,8,10) 0.0 -DE/DX = 0.0 ! ! D9 D(7,6,9,4) 179.9999 -DE/DX = 0.0 ! ! 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GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 17.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 15 23:14:06 2026.