Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379192/Gau-2457.inp" -scrdir="/scratch/webmo-13362/379192/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2458. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C4H2O4(-2) maelate dianion Cs ----------------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 O 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 O 7 B7 1 A6 2 D5 0 O 7 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.34871 B2 1.54304 B3 1.26067 B4 1.26067 B5 1.10262 B6 1.53654 B7 1.27482 B8 1.25743 B9 1.09866 A1 136.38751 A2 115.49771 A3 115.49771 A4 114.35685 A5 132.56266 A6 113.33678 A7 119.05706 A8 116.42735 D1 94.25206 D2 -94.25206 D3 -180. D4 0. D5 -180. D6 0. D7 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 estimate D2E/DX2 ! ! R2 R(1,7) 1.5365 estimate D2E/DX2 ! ! R3 R(1,10) 1.0987 estimate D2E/DX2 ! ! R4 R(2,3) 1.543 estimate D2E/DX2 ! ! R5 R(2,6) 1.1026 estimate D2E/DX2 ! ! R6 R(3,4) 1.2607 estimate D2E/DX2 ! ! R7 R(3,5) 1.2607 estimate D2E/DX2 ! ! R8 R(7,8) 1.2748 estimate D2E/DX2 ! ! R9 R(7,9) 1.2574 estimate D2E/DX2 ! ! A1 A(2,1,7) 132.5627 estimate D2E/DX2 ! ! A2 A(2,1,10) 116.4274 estimate D2E/DX2 ! ! A3 A(7,1,10) 111.01 estimate D2E/DX2 ! ! A4 A(1,2,3) 136.3875 estimate D2E/DX2 ! ! A5 A(1,2,6) 114.3569 estimate D2E/DX2 ! ! A6 A(3,2,6) 109.2556 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.4977 estimate D2E/DX2 ! ! A8 A(2,3,5) 115.4977 estimate D2E/DX2 ! ! A9 A(4,3,5) 128.3472 estimate D2E/DX2 ! ! A10 A(1,7,8) 113.3368 estimate D2E/DX2 ! ! A11 A(1,7,9) 119.0571 estimate D2E/DX2 ! ! A12 A(8,7,9) 127.6062 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,7,9) 0.0 estimate D2E/DX2 ! ! D7 D(10,1,7,8) 0.0 estimate D2E/DX2 ! ! D8 D(10,1,7,9) -180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 94.2521 estimate D2E/DX2 ! ! D10 D(1,2,3,5) -94.2521 estimate D2E/DX2 ! ! D11 D(6,2,3,4) -85.7479 estimate D2E/DX2 ! ! D12 D(6,2,3,5) 85.7479 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.348707 3 6 0 1.064352 0.000000 2.465898 4 8 0 1.377601 1.134752 2.917010 5 8 0 1.377601 -1.134752 2.917010 6 1 0 -1.004480 0.000000 1.803447 7 6 0 1.131718 0.000000 -1.039308 8 8 0 0.711930 0.000000 -2.243025 9 8 0 2.324996 0.000000 -0.642814 10 1 0 -0.983847 0.000000 -0.488972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348707 0.000000 3 C 2.685796 1.543036 0.000000 4 O 3.419707 2.375925 1.260670 0.000000 5 O 3.419707 2.375925 1.260670 2.269504 0.000000 6 H 2.064316 1.102619 2.172304 2.863912 2.863912 7 C 1.536538 2.642613 3.505854 4.123175 4.123175 8 O 2.353297 3.661610 4.722093 5.325105 5.325105 9 O 2.412222 3.061333 3.354596 3.854551 3.854551 10 H 1.098658 2.084471 3.595327 4.297070 4.297070 6 7 8 9 10 6 H 0.000000 7 C 3.555925 0.000000 8 O 4.395453 1.274817 0.000000 9 O 4.131537 1.257426 2.272149 0.000000 10 H 2.292512 2.185975 2.439747 3.312418 0.000000 Stoichiometry C4H2O4(2-) Framework group CS[SG(C4H2O2),X(O2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142699 -0.437233 0.000000 2 6 0 0.795834 0.866107 0.000000 3 6 0 -0.520039 1.671985 0.000000 4 8 0 -0.938770 2.027361 1.134752 5 8 0 -0.938770 2.027361 -1.134752 6 1 0 1.649574 1.563887 0.000000 7 6 0 0.316341 -1.732641 0.000000 8 8 0 1.031585 -2.787906 0.000000 9 8 0 -0.938770 -1.656374 0.000000 10 1 0 2.219207 -0.656728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7234590 1.1145468 1.0571716 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 124 basis functions, 232 primitive gaussians, 124 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.8937010213 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 3.00D-03 NBF= 85 39 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 85 39 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45452535. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -454.448098311 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.73651 -18.73650 -18.72652 -18.72469 -9.92809 Alpha occ. eigenvalues -- -9.91714 -9.86216 -9.84803 -0.66549 -0.65353 Alpha occ. eigenvalues -- -0.57927 -0.56718 -0.42683 -0.28087 -0.18323 Alpha occ. eigenvalues -- -0.12182 -0.11192 -0.07900 -0.05499 -0.05043 Alpha occ. eigenvalues -- -0.03563 -0.03003 -0.01793 0.06472 0.10320 Alpha occ. eigenvalues -- 0.11166 0.11285 0.12062 0.12628 0.13251 Alpha virt. eigenvalues -- 0.33064 0.38663 0.43758 0.47126 0.48221 Alpha virt. eigenvalues -- 0.57781 0.64194 0.65954 0.70666 0.72571 Alpha virt. eigenvalues -- 0.77296 0.79257 0.88359 0.88788 0.94281 Alpha virt. eigenvalues -- 0.95378 0.95447 0.96499 0.99223 1.01790 Alpha virt. eigenvalues -- 1.02495 1.04906 1.06123 1.11958 1.16485 Alpha virt. eigenvalues -- 1.18698 1.21158 1.22637 1.23892 1.26310 Alpha virt. eigenvalues -- 1.28133 1.31383 1.33115 1.35191 1.37914 Alpha virt. eigenvalues -- 1.40970 1.41679 1.43147 1.46289 1.50217 Alpha virt. eigenvalues -- 1.53287 1.61612 1.72140 1.78097 1.81831 Alpha virt. eigenvalues -- 1.83328 1.87082 1.93126 1.97233 1.97598 Alpha virt. eigenvalues -- 2.07510 2.14334 2.15621 2.16192 2.16887 Alpha virt. eigenvalues -- 2.20257 2.20319 2.21404 2.22774 2.24324 Alpha virt. eigenvalues -- 2.26943 2.31435 2.31481 2.32535 2.34914 Alpha virt. eigenvalues -- 2.39026 2.39769 2.50188 2.52387 2.62737 Alpha virt. eigenvalues -- 2.68209 2.71821 2.84761 2.86044 2.97637 Alpha virt. eigenvalues -- 3.04018 3.06452 3.07012 3.17882 3.23312 Alpha virt. eigenvalues -- 3.24396 3.28211 3.30316 3.42890 3.47203 Alpha virt. eigenvalues -- 3.56298 4.19851 4.21964 4.38263 4.45646 Alpha virt. eigenvalues -- 4.56052 4.69304 4.75902 4.94689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387280 0.515989 -0.014012 -0.001126 -0.001126 -0.028378 2 C 0.515989 5.435514 0.260672 -0.112867 -0.112867 0.285899 3 C -0.014012 0.260672 4.313835 0.482724 0.482724 -0.047759 4 O -0.001126 -0.112867 0.482724 8.370151 -0.082931 0.003080 5 O -0.001126 -0.112867 0.482724 -0.082931 8.370151 0.003080 6 H -0.028378 0.285899 -0.047759 0.003080 0.003080 0.782449 7 C 0.294328 -0.029388 -0.000579 0.000098 0.000098 0.003960 8 O -0.123534 0.006899 0.000069 0.000000 0.000000 -0.000177 9 O -0.121479 -0.003558 0.008206 -0.000371 -0.000371 -0.000045 10 H 0.264272 -0.071097 0.003535 -0.000202 -0.000202 -0.019148 7 8 9 10 1 C 0.294328 -0.123534 -0.121479 0.264272 2 C -0.029388 0.006899 -0.003558 -0.071097 3 C -0.000579 0.000069 0.008206 0.003535 4 O 0.000098 0.000000 -0.000371 -0.000202 5 O 0.000098 0.000000 -0.000371 -0.000202 6 H 0.003960 -0.000177 -0.000045 -0.019148 7 C 4.285790 0.456632 0.521848 -0.022687 8 O 0.456632 8.445974 -0.092604 0.012484 9 O 0.521848 -0.092604 8.327626 0.006259 10 H -0.022687 0.012484 0.006259 0.828535 Mulliken charges: 1 1 C -0.172215 2 C -0.175195 3 C 0.510585 4 O -0.658556 5 O -0.658556 6 H 0.017040 7 C 0.489899 8 O -0.705743 9 O -0.645511 10 H -0.001748 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173963 2 C -0.158155 3 C 0.510585 4 O -0.658556 5 O -0.658556 7 C 0.489899 8 O -0.705743 9 O -0.645511 Electronic spatial extent (au): = 1103.0062 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3170 Y= 1.5390 Z= 0.0000 Tot= 3.6566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7751 YY= -95.5950 ZZ= -55.4964 XY= 14.3815 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5138 YY= -25.3062 ZZ= 14.7924 XY= 14.3815 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.9683 YYY= 35.6114 ZZZ= 0.0000 XYY= 1.8877 XXY= 4.3711 XXZ= 0.0000 XZZ= 4.2603 YZZ= -19.0764 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8955 YYYY= -1237.0487 ZZZZ= -144.1950 XXXY= 125.6026 XXXZ= 0.0000 YYYX= 215.6633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -264.9798 XXZZ= -79.1096 YYZZ= -210.8998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 51.4765 N-N= 3.208937010213D+02 E-N=-1.733051426587D+03 KE= 4.508105032903D+02 Symmetry A' KE= 3.630056812666D+02 Symmetry A" KE= 8.780482202368D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002625 0.000000000 -0.000003858 2 6 0.000010430 0.000000000 0.000006226 3 6 0.000010440 0.000000000 0.000009717 4 8 -0.000000547 -0.000010777 -0.000008259 5 8 -0.000000547 0.000010777 -0.000008259 6 1 0.000000620 0.000000000 0.000001442 7 6 -0.000003028 0.000000000 -0.000024059 8 8 -0.000002132 0.000000000 0.000027172 9 8 -0.000004409 0.000000000 0.000003857 10 1 -0.000008202 0.000000000 -0.000003978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027172 RMS 0.000008549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026586 RMS 0.000007522 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00283 0.00283 0.00427 0.01544 Eigenvalues --- 0.01577 0.02767 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.28252 0.28828 0.33394 0.33831 0.55297 Eigenvalues --- 0.74702 0.79416 0.79416 0.80552 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016210 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.25D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54869 0.00000 0.00000 0.00000 0.00000 2.54869 R2 2.90364 -0.00001 0.00000 -0.00003 -0.00003 2.90361 R3 2.07616 0.00001 0.00000 0.00003 0.00003 2.07619 R4 2.91592 0.00000 0.00000 -0.00001 -0.00001 2.91591 R5 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 R6 2.38232 -0.00001 0.00000 -0.00002 -0.00002 2.38230 R7 2.38232 -0.00001 0.00000 -0.00002 -0.00002 2.38230 R8 2.40905 -0.00003 0.00000 -0.00004 -0.00004 2.40902 R9 2.37619 0.00000 0.00000 0.00000 0.00000 2.37619 A1 2.31365 -0.00002 0.00000 -0.00007 -0.00007 2.31358 A2 2.03204 0.00001 0.00000 0.00006 0.00006 2.03210 A3 1.93749 0.00001 0.00000 0.00002 0.00002 1.93751 A4 2.38041 -0.00001 0.00000 -0.00002 -0.00002 2.38039 A5 1.99590 0.00000 0.00000 0.00000 0.00000 1.99591 A6 1.90687 0.00000 0.00000 0.00002 0.00002 1.90689 A7 2.01582 0.00000 0.00000 0.00002 0.00002 2.01583 A8 2.01582 0.00000 0.00000 0.00002 0.00002 2.01583 A9 2.24008 0.00000 0.00000 0.00004 0.00004 2.24012 A10 1.97810 -0.00001 0.00000 -0.00002 -0.00002 1.97808 A11 2.07794 -0.00001 0.00000 -0.00002 -0.00002 2.07792 A12 2.22715 0.00001 0.00000 0.00004 0.00004 2.22719 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.64501 0.00000 0.00000 -0.00025 -0.00025 1.64476 D10 -1.64501 0.00000 0.00000 0.00025 0.00025 -1.64476 D11 -1.49658 0.00000 0.00000 -0.00025 -0.00025 -1.49683 D12 1.49658 0.00000 0.00000 0.00025 0.00025 1.49683 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-2.919038D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5365 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0987 -DE/DX = 0.0 ! ! R4 R(2,3) 1.543 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1026 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2607 -DE/DX = 0.0 ! ! R7 R(3,5) 1.2607 -DE/DX = 0.0 ! ! R8 R(7,8) 1.2748 -DE/DX = 0.0 ! ! R9 R(7,9) 1.2574 -DE/DX = 0.0 ! ! A1 A(2,1,7) 132.5627 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.4274 -DE/DX = 0.0 ! ! A3 A(7,1,10) 111.01 -DE/DX = 0.0 ! ! A4 A(1,2,3) 136.3875 -DE/DX = 0.0 ! ! A5 A(1,2,6) 114.3569 -DE/DX = 0.0 ! ! A6 A(3,2,6) 109.2556 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4977 -DE/DX = 0.0 ! ! A8 A(2,3,5) 115.4977 -DE/DX = 0.0 ! ! A9 A(4,3,5) 128.3472 -DE/DX = 0.0 ! ! A10 A(1,7,8) 113.3368 -DE/DX = 0.0 ! ! A11 A(1,7,9) 119.0571 -DE/DX = 0.0 ! ! A12 A(8,7,9) 127.6062 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 0.0 -DE/DX = 0.0 ! ! D7 D(10,1,7,8) 0.0 -DE/DX = 0.0 ! ! D8 D(10,1,7,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 94.2521 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) -94.2521 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -85.7479 -DE/DX = 0.0 ! ! D12 D(6,2,3,5) 85.7479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.348707 3 6 0 1.064352 0.000000 2.465898 4 8 0 1.377601 1.134752 2.917010 5 8 0 1.377601 -1.134752 2.917010 6 1 0 -1.004480 0.000000 1.803447 7 6 0 1.131718 0.000000 -1.039308 8 8 0 0.711930 0.000000 -2.243025 9 8 0 2.324996 0.000000 -0.642814 10 1 0 -0.983847 0.000000 -0.488972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348707 0.000000 3 C 2.685796 1.543036 0.000000 4 O 3.419707 2.375925 1.260670 0.000000 5 O 3.419707 2.375925 1.260670 2.269504 0.000000 6 H 2.064316 1.102619 2.172304 2.863912 2.863912 7 C 1.536538 2.642613 3.505854 4.123175 4.123175 8 O 2.353297 3.661610 4.722093 5.325105 5.325105 9 O 2.412222 3.061333 3.354596 3.854551 3.854551 10 H 1.098658 2.084471 3.595327 4.297070 4.297070 6 7 8 9 10 6 H 0.000000 7 C 3.555925 0.000000 8 O 4.395453 1.274817 0.000000 9 O 4.131537 1.257426 2.272149 0.000000 10 H 2.292512 2.185975 2.439747 3.312418 0.000000 Stoichiometry C4H2O4(2-) Framework group CS[SG(C4H2O2),X(O2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142699 -0.437233 0.000000 2 6 0 0.795834 0.866107 0.000000 3 6 0 -0.520039 1.671985 0.000000 4 8 0 -0.938770 2.027361 1.134752 5 8 0 -0.938770 2.027361 -1.134752 6 1 0 1.649574 1.563887 0.000000 7 6 0 0.316341 -1.732641 0.000000 8 8 0 1.031585 -2.787906 0.000000 9 8 0 -0.938770 -1.656374 0.000000 10 1 0 2.219207 -0.656728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7234590 1.1145468 1.0571716 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 O,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 C,1,B6,2,A5,3,D4,0 O,7,B7,1,A6,2,D5,0 O,7,B8,1,A7,2,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.34870706 B2=1.54303609 B3=1.26067021 B4=1.26067021 B5=1.10261867 B6=1.53653758 B7=1.27481674 B8=1.25742587 B9=1.09865768 A1=136.3875051 A2=115.49770841 A3=115.49770841 A4=114.3568521 A5=132.5626631 A6=113.3367845 A7=119.0570594 A8=116.4273519 D1=94.25205822 D2=-94.25205822 D3=180. D4=0. D5=180. D6=0. D7=180. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H2O4(2-)\BESSELMAN\23-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H2O4(-2) maela te dianion Cs\\-2,1\C,0.0000000017,0.0000000183,-0.0000000023\C,0.0000 000017,0.0000000208,1.3487070527\C,1.0643515079,0.0000000082,2.4658982 89\O,1.3776008053,1.1347520894,2.9170102131\O,1.377600774,-1.134752079 9,2.9170102173\H,-1.0044795426,0.0000000355,1.8034473924\C,1.131718344 3,0.0000000007,-1.0393080997\O,0.7119299159,0.0000000043,-2.2430254237 \O,2.3249961428,-0.000000015,-0.6428135642\H,-0.983847292,0.0000000309 ,-0.4889715835\\Version=EM64L-G09RevD.01\State=1-A'\HF=-454.4480983\RM SD=8.029e-09\RMSF=8.549e-06\Dipole=-1.416818,0.,0.2494954\Quadrupole=1 1.3699876,10.9978152,-22.3678027,0.,-2.6590949,0.\PG=CS [SG(C4H2O2),X( O2)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 39.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:57:52 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379192/Gau-2458.chk" ----------------------------- C4H2O4(-2) maelate dianion Cs ----------------------------- Charge = -2 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.0000000089,0. C,0,0.,0.0000000114,1.348707055 C,0,1.0643515063,-0.0000000012,2.4658982913 O,0,1.3776008037,1.13475208,2.9170102154 O,0,1.3776007724,-1.1347520893,2.9170102196 H,0,-1.0044795443,0.0000000261,1.8034473947 C,0,1.1317183427,-0.0000000087,-1.0393080974 O,0,0.7119299143,-0.0000000051,-2.2430254214 O,0,2.3249961412,-0.0000000244,-0.6428135619 H,0,-0.9838472937,0.0000000215,-0.4889715812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5365 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.543 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1026 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2607 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.2607 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.2748 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.2574 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 132.5627 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 116.4274 calculate D2E/DX2 analytically ! ! A3 A(7,1,10) 111.01 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 136.3875 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 114.3569 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 109.2556 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.4977 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 115.4977 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 128.3472 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 113.3368 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 119.0571 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 127.6062 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) 0.0 calculate D2E/DX2 analytically ! ! D7 D(10,1,7,8) 0.0 calculate D2E/DX2 analytically ! ! D8 D(10,1,7,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 94.2521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,5) -94.2521 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -85.7479 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,5) 85.7479 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.348707 3 6 0 1.064352 0.000000 2.465898 4 8 0 1.377601 1.134752 2.917010 5 8 0 1.377601 -1.134752 2.917010 6 1 0 -1.004480 0.000000 1.803447 7 6 0 1.131718 0.000000 -1.039308 8 8 0 0.711930 0.000000 -2.243025 9 8 0 2.324996 0.000000 -0.642814 10 1 0 -0.983847 0.000000 -0.488972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348707 0.000000 3 C 2.685796 1.543036 0.000000 4 O 3.419707 2.375925 1.260670 0.000000 5 O 3.419707 2.375925 1.260670 2.269504 0.000000 6 H 2.064316 1.102619 2.172304 2.863912 2.863912 7 C 1.536538 2.642613 3.505854 4.123175 4.123175 8 O 2.353297 3.661610 4.722093 5.325105 5.325105 9 O 2.412222 3.061333 3.354596 3.854551 3.854551 10 H 1.098658 2.084471 3.595327 4.297070 4.297070 6 7 8 9 10 6 H 0.000000 7 C 3.555925 0.000000 8 O 4.395453 1.274817 0.000000 9 O 4.131537 1.257426 2.272149 0.000000 10 H 2.292512 2.185975 2.439747 3.312418 0.000000 Stoichiometry C4H2O4(2-) Framework group CS[SG(C4H2O2),X(O2)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142699 -0.437233 0.000000 2 6 0 0.795834 0.866107 0.000000 3 6 0 -0.520039 1.671985 0.000000 4 8 0 -0.938770 2.027361 1.134752 5 8 0 -0.938770 2.027361 -1.134752 6 1 0 1.649574 1.563887 0.000000 7 6 0 0.316341 -1.732641 0.000000 8 8 0 1.031585 -2.787906 0.000000 9 8 0 -0.938770 -1.656374 0.000000 10 1 0 2.219207 -0.656728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7234590 1.1145468 1.0571716 Standard basis: 6-31G(d) (6D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 124 basis functions, 232 primitive gaussians, 124 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 320.8937010213 Hartrees. NAtoms= 10 NActive= 10 NUniq= 9 SFac= 1.23D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 3.00D-03 NBF= 85 39 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 85 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/379192/Gau-2458.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=45452535. 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. SCF Done: E(RB3LYP) = -454.448098311 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0081 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 124 NOA= 30 NOB= 30 NVA= 94 NVB= 94 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=45388834. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 9.40D-15 3.33D-09 XBig12= 6.98D+01 4.68D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 9.40D-15 3.33D-09 XBig12= 1.84D+01 1.80D+00. 30 vectors produced by pass 2 Test12= 9.40D-15 3.33D-09 XBig12= 4.08D-01 1.82D-01. 30 vectors produced by pass 3 Test12= 9.40D-15 3.33D-09 XBig12= 1.95D-03 1.09D-02. 30 vectors produced by pass 4 Test12= 9.40D-15 3.33D-09 XBig12= 9.03D-06 6.59D-04. 29 vectors produced by pass 5 Test12= 9.40D-15 3.33D-09 XBig12= 1.53D-08 1.95D-05. 10 vectors produced by pass 6 Test12= 9.40D-15 3.33D-09 XBig12= 1.57D-11 6.60D-07. 3 vectors produced by pass 7 Test12= 9.40D-15 3.33D-09 XBig12= 1.51D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 192 with 30 vectors. Isotropic polarizability for W= 0.000000 54.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.73651 -18.73650 -18.72652 -18.72469 -9.92809 Alpha occ. eigenvalues -- -9.91714 -9.86216 -9.84803 -0.66549 -0.65353 Alpha occ. eigenvalues -- -0.57927 -0.56718 -0.42683 -0.28087 -0.18323 Alpha occ. eigenvalues -- -0.12182 -0.11192 -0.07900 -0.05499 -0.05043 Alpha occ. eigenvalues -- -0.03563 -0.03003 -0.01793 0.06472 0.10320 Alpha occ. eigenvalues -- 0.11166 0.11285 0.12062 0.12628 0.13251 Alpha virt. eigenvalues -- 0.33064 0.38663 0.43758 0.47126 0.48221 Alpha virt. eigenvalues -- 0.57781 0.64194 0.65954 0.70666 0.72571 Alpha virt. eigenvalues -- 0.77296 0.79257 0.88359 0.88788 0.94281 Alpha virt. eigenvalues -- 0.95378 0.95447 0.96499 0.99223 1.01790 Alpha virt. eigenvalues -- 1.02495 1.04906 1.06123 1.11958 1.16485 Alpha virt. eigenvalues -- 1.18698 1.21158 1.22637 1.23892 1.26310 Alpha virt. eigenvalues -- 1.28133 1.31383 1.33115 1.35191 1.37914 Alpha virt. eigenvalues -- 1.40970 1.41679 1.43147 1.46289 1.50217 Alpha virt. eigenvalues -- 1.53287 1.61612 1.72140 1.78097 1.81831 Alpha virt. eigenvalues -- 1.83328 1.87082 1.93126 1.97233 1.97598 Alpha virt. eigenvalues -- 2.07510 2.14334 2.15621 2.16192 2.16887 Alpha virt. eigenvalues -- 2.20257 2.20319 2.21404 2.22774 2.24324 Alpha virt. eigenvalues -- 2.26943 2.31435 2.31481 2.32535 2.34914 Alpha virt. eigenvalues -- 2.39026 2.39769 2.50188 2.52387 2.62737 Alpha virt. eigenvalues -- 2.68209 2.71821 2.84761 2.86044 2.97637 Alpha virt. eigenvalues -- 3.04018 3.06452 3.07012 3.17882 3.23312 Alpha virt. eigenvalues -- 3.24396 3.28211 3.30316 3.42890 3.47203 Alpha virt. eigenvalues -- 3.56298 4.19851 4.21964 4.38263 4.45646 Alpha virt. eigenvalues -- 4.56052 4.69304 4.75902 4.94689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.387281 0.515989 -0.014012 -0.001126 -0.001126 -0.028378 2 C 0.515989 5.435513 0.260672 -0.112867 -0.112867 0.285899 3 C -0.014012 0.260672 4.313835 0.482724 0.482724 -0.047759 4 O -0.001126 -0.112867 0.482724 8.370151 -0.082931 0.003080 5 O -0.001126 -0.112867 0.482724 -0.082931 8.370151 0.003080 6 H -0.028378 0.285899 -0.047759 0.003080 0.003080 0.782449 7 C 0.294328 -0.029388 -0.000579 0.000098 0.000098 0.003960 8 O -0.123534 0.006899 0.000069 0.000000 0.000000 -0.000177 9 O -0.121479 -0.003558 0.008206 -0.000371 -0.000371 -0.000045 10 H 0.264273 -0.071097 0.003535 -0.000202 -0.000202 -0.019148 7 8 9 10 1 C 0.294328 -0.123534 -0.121479 0.264273 2 C -0.029388 0.006899 -0.003558 -0.071097 3 C -0.000579 0.000069 0.008206 0.003535 4 O 0.000098 0.000000 -0.000371 -0.000202 5 O 0.000098 0.000000 -0.000371 -0.000202 6 H 0.003960 -0.000177 -0.000045 -0.019148 7 C 4.285790 0.456632 0.521848 -0.022687 8 O 0.456632 8.445975 -0.092604 0.012484 9 O 0.521848 -0.092604 8.327626 0.006259 10 H -0.022687 0.012484 0.006259 0.828535 Mulliken charges: 1 1 C -0.172216 2 C -0.175194 3 C 0.510585 4 O -0.658556 5 O -0.658556 6 H 0.017040 7 C 0.489900 8 O -0.705743 9 O -0.645511 10 H -0.001748 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173964 2 C -0.158154 3 C 0.510585 4 O -0.658556 5 O -0.658556 7 C 0.489900 8 O -0.705743 9 O -0.645511 APT charges: 1 1 C -0.177346 2 C 0.048902 3 C 1.150700 4 O -0.981162 5 O -0.981162 6 H -0.121914 7 C 1.104391 8 O -1.018905 9 O -0.899414 10 H -0.124091 Sum of APT charges = -2.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.301437 2 C -0.073012 3 C 1.150700 4 O -0.981162 5 O -0.981162 7 C 1.104391 8 O -1.018905 9 O -0.899414 Electronic spatial extent (au): = 1103.0062 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3170 Y= 1.5390 Z= 0.0000 Tot= 3.6566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7751 YY= -95.5950 ZZ= -55.4964 XY= 14.3815 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5138 YY= -25.3062 ZZ= 14.7924 XY= 14.3815 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.9683 YYY= 35.6114 ZZZ= 0.0000 XYY= 1.8877 XXY= 4.3711 XXZ= 0.0000 XZZ= 4.2603 YZZ= -19.0764 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8954 YYYY= -1237.0488 ZZZZ= -144.1950 XXXY= 125.6026 XXXZ= 0.0000 YYYX= 215.6633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -264.9799 XXZZ= -79.1096 YYZZ= -210.8998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 51.4765 N-N= 3.208937010213D+02 E-N=-1.733051429163D+03 KE= 4.508105045785D+02 Symmetry A' KE= 3.630056822965D+02 Symmetry A" KE= 8.780482228207D+01 Exact polarizability: 55.621 -11.819 72.470 0.000 0.000 36.486 Approx polarizability: 88.698 -23.877 108.196 0.000 0.000 65.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.3266 -0.0014 -0.0014 -0.0009 3.2674 3.2888 Low frequencies --- 25.0609 55.7229 111.3590 Diagonal vibrational polarizability: 10.8257655 13.1671132 133.2370473 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 -- 25.0541 55.7222 111.3590 Red. masses -- 8.0297 15.4050 13.7692 Frc consts -- 0.0030 0.0282 0.1006 IR Inten -- 2.8977 0.3412 1.2144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.25 0.00 0.00 -0.05 -0.23 -0.08 0.00 2 6 0.00 0.00 0.25 0.00 0.00 0.00 -0.21 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 0.25 0.00 4 8 0.07 0.33 -0.07 0.33 0.26 0.12 0.07 0.37 0.00 5 8 -0.07 -0.33 -0.07 -0.33 -0.26 0.12 0.07 0.37 0.00 6 1 0.00 0.00 0.53 0.00 0.00 0.17 -0.12 -0.16 0.00 7 6 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 -0.25 0.00 8 8 0.00 0.00 -0.36 0.00 0.00 0.42 0.26 -0.07 0.00 9 8 0.00 0.00 0.08 0.00 0.00 -0.63 -0.02 -0.57 0.00 10 1 0.00 0.00 0.46 0.00 0.00 0.08 -0.22 0.00 0.00 4 5 6 A" A' A" Frequencies -- 230.6340 303.4294 430.8845 Red. masses -- 6.1049 11.5384 2.2759 Frc consts -- 0.1913 0.6259 0.2490 IR Inten -- 1.8765 1.5690 0.0699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.41 -0.20 0.15 0.00 0.00 0.00 0.15 2 6 0.00 0.00 -0.14 0.22 0.23 0.00 0.00 0.00 -0.17 3 6 0.00 0.00 -0.17 0.21 -0.01 0.00 0.00 0.00 0.08 4 8 0.21 -0.19 -0.03 0.10 -0.22 0.02 -0.07 0.07 0.04 5 8 -0.21 0.19 -0.03 0.10 -0.22 -0.02 0.07 -0.07 0.04 6 1 0.00 0.00 -0.06 0.33 0.09 0.00 0.00 0.00 -0.90 7 6 0.00 0.00 0.10 -0.26 0.14 0.00 0.00 0.00 0.12 8 8 0.00 0.00 -0.08 0.11 0.40 0.00 0.00 0.00 -0.06 9 8 0.00 0.00 -0.05 -0.29 -0.34 0.00 0.00 0.00 -0.08 10 1 0.00 0.00 0.77 -0.28 -0.16 0.00 0.00 0.00 -0.31 7 8 9 A' A' A' Frequencies -- 479.3413 602.3576 680.5134 Red. masses -- 9.2894 6.1247 7.1954 Frc consts -- 1.2576 1.3093 1.9633 IR Inten -- 7.5638 32.6930 3.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.00 -0.13 0.29 0.00 0.42 0.10 0.00 2 6 0.42 0.31 0.00 -0.24 0.26 0.00 0.02 -0.03 0.00 3 6 0.14 0.27 0.00 -0.05 0.00 0.00 -0.21 -0.31 0.00 4 8 -0.21 0.00 -0.05 0.16 -0.10 0.13 0.04 0.10 -0.04 5 8 -0.21 0.00 0.05 0.16 -0.10 -0.13 0.04 0.10 0.04 6 1 0.54 0.17 0.00 -0.34 0.37 0.00 -0.36 0.45 0.00 7 6 0.01 -0.14 0.00 0.08 -0.04 0.00 -0.01 0.15 0.00 8 8 -0.19 -0.28 0.00 -0.14 -0.19 0.00 -0.22 0.10 0.00 9 8 0.03 -0.18 0.00 0.10 -0.06 0.00 -0.04 -0.27 0.00 10 1 0.13 -0.02 0.00 -0.06 0.58 0.00 0.40 0.05 0.00 10 11 12 A" A' A" Frequencies -- 728.3783 821.4203 821.8687 Red. masses -- 2.8397 10.5672 3.8724 Frc consts -- 0.8876 4.2009 1.5411 IR Inten -- 0.6468 47.5044 17.9824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.26 -0.17 0.00 0.00 0.00 0.21 2 6 0.00 0.00 0.30 -0.07 -0.22 0.00 0.00 0.00 0.11 3 6 0.00 0.00 -0.07 -0.10 0.53 0.00 0.00 0.00 -0.02 4 8 0.07 -0.05 -0.05 -0.01 -0.10 0.34 0.02 -0.01 -0.02 5 8 -0.07 0.05 -0.05 -0.01 -0.10 -0.34 -0.02 0.01 -0.02 6 1 0.00 0.00 -0.47 0.08 -0.36 0.00 0.00 0.00 -0.66 7 6 0.00 0.00 0.19 0.04 0.16 0.00 0.00 0.00 -0.42 8 8 0.00 0.00 -0.05 -0.13 0.12 0.00 0.00 0.00 0.10 9 8 0.00 0.00 -0.06 0.04 -0.11 0.00 0.00 0.00 0.10 10 1 0.00 0.00 -0.79 0.24 -0.21 0.00 0.00 0.00 -0.55 13 14 15 A' A' A" Frequencies -- 857.5617 958.0031 970.5121 Red. masses -- 10.0904 5.0239 1.1753 Frc consts -- 4.3721 2.7166 0.6522 IR Inten -- 45.4428 5.9655 0.0488 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.05 0.00 0.27 0.08 0.00 0.00 0.00 0.09 2 6 0.19 0.14 0.00 -0.27 -0.06 0.00 0.00 0.00 -0.08 3 6 -0.33 -0.05 0.00 0.27 0.16 0.00 0.00 0.00 0.00 4 8 0.05 0.03 0.21 -0.02 -0.06 -0.11 0.00 0.00 0.00 5 8 0.05 0.03 -0.21 -0.02 -0.06 0.11 0.00 0.00 0.00 6 1 -0.08 0.48 0.00 -0.42 0.16 0.00 0.00 0.00 0.65 7 6 -0.21 -0.32 0.00 -0.08 -0.10 0.00 0.00 0.00 0.02 8 8 0.31 -0.12 0.00 0.08 -0.02 0.00 0.00 0.00 0.00 9 8 -0.31 0.18 0.00 -0.17 0.02 0.00 0.00 0.00 -0.01 10 1 0.19 -0.16 0.00 0.36 0.57 0.00 0.00 0.00 -0.75 16 17 18 A' A' A' Frequencies -- 1243.3048 1323.2665 1383.5189 Red. masses -- 1.0999 3.3920 8.8791 Frc consts -- 1.0018 3.4995 10.0136 IR Inten -- 29.0307 345.5455 147.0135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.04 0.08 0.00 -0.06 -0.02 0.00 2 6 -0.03 0.03 0.00 -0.07 0.03 0.00 0.02 -0.06 0.00 3 6 0.01 0.05 0.00 -0.13 0.05 0.00 0.42 -0.27 0.00 4 8 0.01 -0.01 -0.02 0.04 -0.03 -0.08 -0.14 0.10 0.24 5 8 0.01 -0.01 0.02 0.04 -0.03 0.08 -0.14 0.10 -0.24 6 1 -0.40 0.50 0.00 0.46 -0.63 0.00 -0.42 0.42 0.00 7 6 -0.01 0.02 0.00 0.10 0.26 0.00 0.12 0.33 0.00 8 8 0.01 -0.02 0.00 0.09 -0.18 0.00 0.09 -0.20 0.00 9 8 0.02 0.00 0.00 -0.15 -0.02 0.00 -0.16 -0.02 0.00 10 1 -0.15 -0.75 0.00 -0.08 -0.45 0.00 -0.07 0.12 0.00 19 20 21 A' A' A' Frequencies -- 1427.7897 1643.7533 1703.7640 Red. masses -- 2.0621 9.5287 10.2002 Frc consts -- 2.4768 15.1689 17.4453 IR Inten -- 124.6051 35.6767 320.6058 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.00 -0.10 0.56 0.00 -0.08 0.21 0.00 2 6 -0.12 0.04 0.00 0.22 -0.56 0.00 0.07 -0.17 0.00 3 6 0.10 -0.10 0.00 -0.04 0.08 0.00 0.01 0.02 0.00 4 8 -0.03 0.03 0.05 0.00 -0.01 -0.01 -0.01 0.00 0.00 5 8 -0.03 0.03 -0.05 0.00 -0.01 0.01 -0.01 0.00 0.00 6 1 0.37 -0.56 0.00 -0.38 0.12 0.00 -0.16 0.08 0.00 7 6 -0.06 -0.11 0.00 -0.23 0.05 0.00 0.67 -0.31 0.00 8 8 -0.02 0.04 0.00 0.05 -0.09 0.00 -0.14 0.18 0.00 9 8 0.06 0.01 0.00 0.11 0.00 0.00 -0.32 0.03 0.00 10 1 -0.08 -0.67 0.00 -0.28 -0.05 0.00 -0.16 -0.41 0.00 22 23 24 A" A' A' Frequencies -- 1704.0390 2971.1860 3034.8297 Red. masses -- 12.8028 1.0805 1.0901 Frc consts -- 21.9035 5.6200 5.9154 IR Inten -- 467.9035 82.3843 191.3268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.08 -0.02 0.00 2 6 0.00 0.00 -0.02 -0.06 -0.05 0.00 0.03 0.03 0.00 3 6 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.12 -0.09 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.12 0.09 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.03 0.70 0.57 0.00 -0.33 -0.27 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.12 -0.42 0.09 0.00 -0.88 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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: 113.99531 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 382.080419 1619.260118 1707.141238 X -0.288328 0.957532 0.000000 Y 0.957532 0.288328 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22669 0.05349 0.05074 Rotational constants (GHZ): 4.72346 1.11455 1.05717 Zero-point vibrational energy 146617.3 (Joules/Mol) 35.04237 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.05 80.17 160.22 331.83 436.57 (Kelvin) 619.95 689.66 866.66 979.11 1047.97 1181.84 1182.48 1233.84 1378.35 1396.35 1788.84 1903.88 1990.57 2054.27 2364.99 2451.33 2451.73 4274.87 4366.44 Zero-point correction= 0.055844 (Hartree/Particle) Thermal correction to Energy= 0.063270 Thermal correction to Enthalpy= 0.064215 Thermal correction to Gibbs Free Energy= 0.021760 Sum of electronic and zero-point Energies= -454.392255 Sum of electronic and thermal Energies= -454.384828 Sum of electronic and thermal Enthalpies= -454.383884 Sum of electronic and thermal Free Energies= -454.426339 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.703 23.961 89.354 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.109 Rotational 0.889 2.981 28.448 Vibrational 37.925 17.999 20.798 Vibration 1 0.593 1.985 6.187 Vibration 2 0.596 1.975 4.603 Vibration 3 0.607 1.940 3.245 Vibration 4 0.652 1.794 1.874 Vibration 5 0.695 1.667 1.398 Vibration 6 0.792 1.403 0.856 Vibration 7 0.836 1.296 0.712 Vibration 8 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.980083D-10 -10.008737 -23.045969 Total V=0 0.475844D+16 15.677464 36.098696 Vib (Bot) 0.556878D-23 -23.254240 -53.544866 Vib (Bot) 1 0.826607D+01 0.917299 2.112160 Vib (Bot) 2 0.370771D+01 0.569106 1.310414 Vib (Bot) 3 0.183867D+01 0.264503 0.609042 Vib (Bot) 4 0.853750D+00 -0.068669 -0.158117 Vib (Bot) 5 0.625543D+00 -0.203743 -0.469135 Vib (Bot) 6 0.404095D+00 -0.393516 -0.906104 Vib (Bot) 7 0.349106D+00 -0.457042 -1.052379 Vib (Bot) 8 0.247291D+00 -0.606792 -1.397190 Vib (V=0) 0.270372D+03 2.431962 5.599799 Vib (V=0) 1 0.878118D+01 0.943553 2.172611 Vib (V=0) 2 0.424127D+01 0.627496 1.444863 Vib (V=0) 3 0.240544D+01 0.381195 0.877733 Vib (V=0) 4 0.148939D+01 0.173008 0.398365 Vib (V=0) 5 0.130081D+01 0.114215 0.262991 Vib (V=0) 6 0.114288D+01 0.058000 0.133550 Vib (V=0) 7 0.110982D+01 0.045251 0.104194 Vib (V=0) 8 0.105781D+01 0.024408 0.056201 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478394D+08 7.679786 17.683360 Rotational 0.367889D+06 5.565717 12.815537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002674 0.000000000 -0.000003869 2 6 0.000010409 0.000000000 0.000006335 3 6 0.000010483 0.000000000 0.000009751 4 8 -0.000000574 -0.000010836 -0.000008291 5 8 -0.000000574 0.000010836 -0.000008291 6 1 0.000000661 0.000000000 0.000001405 7 6 -0.000002958 0.000000000 -0.000024042 8 8 -0.000002150 0.000000000 0.000027137 9 8 -0.000004426 0.000000000 0.000003849 10 1 -0.000008196 0.000000000 -0.000003986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027137 RMS 0.000008556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026547 RMS 0.000007526 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00046 0.00346 0.01257 0.02268 0.03219 Eigenvalues --- 0.10199 0.11374 0.12171 0.12873 0.13970 Eigenvalues --- 0.16181 0.16241 0.19386 0.19492 0.22528 Eigenvalues --- 0.31551 0.32258 0.32986 0.34817 0.56395 Eigenvalues --- 0.58172 0.58428 0.72665 0.74278 Angle between quadratic step and forces= 33.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54869 0.00000 0.00000 0.00000 0.00000 2.54869 R2 2.90364 -0.00001 0.00000 -0.00001 -0.00001 2.90362 R3 2.07616 0.00001 0.00000 0.00003 0.00003 2.07619 R4 2.91592 0.00000 0.00000 0.00000 0.00000 2.91591 R5 2.08365 0.00000 0.00000 0.00000 0.00000 2.08365 R6 2.38232 -0.00001 0.00000 -0.00002 -0.00002 2.38230 R7 2.38232 -0.00001 0.00000 -0.00002 -0.00002 2.38230 R8 2.40905 -0.00003 0.00000 -0.00004 -0.00004 2.40901 R9 2.37619 0.00000 0.00000 0.00000 0.00000 2.37619 A1 2.31365 -0.00002 0.00000 -0.00010 -0.00010 2.31356 A2 2.03204 0.00001 0.00000 0.00006 0.00006 2.03210 A3 1.93749 0.00001 0.00000 0.00003 0.00003 1.93752 A4 2.38041 -0.00001 0.00000 -0.00003 -0.00003 2.38038 A5 1.99590 0.00000 0.00000 0.00001 0.00001 1.99591 A6 1.90687 0.00000 0.00000 0.00003 0.00003 1.90690 A7 2.01582 0.00000 0.00000 -0.00001 -0.00001 2.01581 A8 2.01582 0.00000 0.00000 -0.00001 -0.00001 2.01581 A9 2.24008 0.00000 0.00000 0.00002 0.00002 2.24010 A10 1.97810 -0.00001 0.00000 0.00000 0.00000 1.97810 A11 2.07794 -0.00001 0.00000 -0.00003 -0.00003 2.07791 A12 2.22715 0.00001 0.00000 0.00003 0.00003 2.22718 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.64501 0.00000 0.00000 0.00000 0.00000 1.64501 D10 -1.64501 0.00000 0.00000 0.00000 0.00000 -1.64501 D11 -1.49658 0.00000 0.00000 0.00000 0.00000 -1.49659 D12 1.49658 0.00000 0.00000 0.00000 0.00000 1.49659 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.733640D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5365 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0987 -DE/DX = 0.0 ! ! R4 R(2,3) 1.543 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1026 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2607 -DE/DX = 0.0 ! ! R7 R(3,5) 1.2607 -DE/DX = 0.0 ! ! R8 R(7,8) 1.2748 -DE/DX = 0.0 ! ! R9 R(7,9) 1.2574 -DE/DX = 0.0 ! ! A1 A(2,1,7) 132.5627 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.4274 -DE/DX = 0.0 ! ! A3 A(7,1,10) 111.01 -DE/DX = 0.0 ! ! A4 A(1,2,3) 136.3875 -DE/DX = 0.0 ! ! A5 A(1,2,6) 114.3569 -DE/DX = 0.0 ! ! A6 A(3,2,6) 109.2556 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4977 -DE/DX = 0.0 ! ! A8 A(2,3,5) 115.4977 -DE/DX = 0.0 ! ! A9 A(4,3,5) 128.3472 -DE/DX = 0.0 ! ! A10 A(1,7,8) 113.3368 -DE/DX = 0.0 ! ! A11 A(1,7,9) 119.0571 -DE/DX = 0.0 ! ! A12 A(8,7,9) 127.6062 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) 0.0 -DE/DX = 0.0 ! ! D7 D(10,1,7,8) 0.0 -DE/DX = 0.0 ! ! D8 D(10,1,7,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 94.2521 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) -94.2521 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -85.7479 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 2 minutes 23.5 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:58:05 2019.