Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610716/Gau-26837.inp" -scrdir="/scratch/webmo-5066/610716/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26838. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 13-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ------ C4H4O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 3 A2 1 D1 0 C 4 B4 2 A3 3 D2 0 C 5 B5 4 A4 2 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.52577 B2 1.20784 B3 1.38651 B4 1.36905 B5 1.33549 B6 1.10129 B7 1.10124 B8 1.11413 B9 1.11413 A1 134.73397 A2 129.84634 A3 88.33203 A4 131.68973 A5 120.70133 A6 120.66908 A7 112.56006 A8 112.56006 D1 -180. D2 180. D3 180. D4 0. D5 -180. D6 -67.52165 D7 67.52165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5258 estimate D2E/DX2 ! ! R2 R(1,5) 1.4983 estimate D2E/DX2 ! ! R3 R(1,9) 1.1141 estimate D2E/DX2 ! ! R4 R(1,10) 1.1141 estimate D2E/DX2 ! ! R5 R(2,3) 1.2078 estimate D2E/DX2 ! ! R6 R(2,4) 1.3865 estimate D2E/DX2 ! ! R7 R(4,5) 1.369 estimate D2E/DX2 ! ! R8 R(5,6) 1.3355 estimate D2E/DX2 ! ! R9 R(6,7) 1.1013 estimate D2E/DX2 ! ! R10 R(6,8) 1.1012 estimate D2E/DX2 ! ! A1 A(2,1,5) 78.8163 estimate D2E/DX2 ! ! A2 A(2,1,9) 112.5601 estimate D2E/DX2 ! ! A3 A(2,1,10) 112.5601 estimate D2E/DX2 ! ! A4 A(5,1,9) 114.8841 estimate D2E/DX2 ! ! A5 A(5,1,10) 114.8841 estimate D2E/DX2 ! ! A6 A(9,1,10) 117.1483 estimate D2E/DX2 ! ! A7 A(1,2,3) 134.734 estimate D2E/DX2 ! ! A8 A(1,2,4) 95.4197 estimate D2E/DX2 ! ! A9 A(3,2,4) 129.8463 estimate D2E/DX2 ! ! A10 A(2,4,5) 88.332 estimate D2E/DX2 ! ! A11 A(1,5,4) 97.4319 estimate D2E/DX2 ! ! A12 A(1,5,6) 130.8783 estimate D2E/DX2 ! ! A13 A(4,5,6) 131.6897 estimate D2E/DX2 ! ! A14 A(5,6,7) 120.7013 estimate D2E/DX2 ! ! A15 A(5,6,8) 120.6691 estimate D2E/DX2 ! ! A16 A(7,6,8) 118.6296 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -67.5217 estimate D2E/DX2 ! ! D4 D(9,1,2,4) 112.4783 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 67.5217 estimate D2E/DX2 ! ! D6 D(10,1,2,4) -112.4783 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,5,6) -180.0 estimate D2E/DX2 ! ! D9 D(9,1,5,4) -109.84 estimate D2E/DX2 ! ! D10 D(9,1,5,6) 70.16 estimate D2E/DX2 ! ! D11 D(10,1,5,4) 109.84 estimate D2E/DX2 ! ! D12 D(10,1,5,6) -70.16 estimate D2E/DX2 ! ! D13 D(1,2,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(2,4,5,1) 0.0 estimate D2E/DX2 ! ! D16 D(2,4,5,6) 180.0 estimate D2E/DX2 ! ! D17 D(1,5,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(1,5,6,8) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D20 D(4,5,6,8) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 56 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 1.525770 3 8 0 0.858027 0.000000 2.375866 4 8 0 -1.380309 0.000000 1.656726 5 6 0 -1.469890 0.000000 0.290610 6 6 0 -2.523160 0.000000 -0.530461 7 1 0 -3.548801 0.000000 -0.129329 8 1 0 -2.383823 0.000000 -1.622852 9 1 0 0.393374 0.950704 -0.427438 10 1 0 0.393374 -0.950704 -0.427438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525770 0.000000 3 O 2.526054 1.207838 0.000000 4 O 2.156384 1.386507 2.351022 0.000000 5 C 1.498342 1.919947 3.125298 1.369050 0.000000 6 C 2.578318 3.254907 4.458605 2.467772 1.335491 7 H 3.551157 3.915781 5.069135 2.809333 2.120901 8 H 2.883793 3.949232 5.147751 3.429676 2.120522 9 H 1.114129 2.207624 2.996373 2.897158 2.211602 10 H 1.114129 2.207624 2.996373 2.897158 2.211602 6 7 8 9 10 6 C 0.000000 7 H 1.101293 0.000000 8 H 1.101242 1.894145 0.000000 9 H 3.069303 4.066134 3.169492 0.000000 10 H 3.069303 4.066134 3.169492 1.901408 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] 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 1.134941 -0.073412 -0.000000 2 6 0 -0.067570 -1.012529 -0.000000 3 8 0 -0.209440 -2.212006 -0.000000 4 8 0 -1.020367 -0.005266 0.000000 5 6 0 0.001178 0.906186 0.000000 6 6 0 0.000000 2.241677 0.000000 7 1 0 -0.947432 2.803120 0.000000 8 1 0 0.946713 2.804232 0.000000 9 1 0 1.713942 -0.120353 0.950704 10 1 0 1.713942 -0.120353 -0.950704 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0469106 2.8316590 2.3312796 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0742708781 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= 98 RedAO= T EigKep= 2.15D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=17972357. 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) = -305.228148495 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0091 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22627 -19.16387 -10.34130 -10.27093 -10.22961 Alpha occ. eigenvalues -- -10.19604 -1.15202 -1.05152 -0.80387 -0.75162 Alpha occ. eigenvalues -- -0.60989 -0.55631 -0.51794 -0.51186 -0.48202 Alpha occ. eigenvalues -- -0.43292 -0.42055 -0.40929 -0.36966 -0.36949 Alpha occ. eigenvalues -- -0.29119 -0.25552 Alpha virt. eigenvalues -- -0.01522 0.01005 0.08423 0.10455 0.12207 Alpha virt. eigenvalues -- 0.14164 0.16883 0.20692 0.25283 0.30829 Alpha virt. eigenvalues -- 0.32448 0.33333 0.47971 0.51135 0.53100 Alpha virt. eigenvalues -- 0.53276 0.55206 0.59041 0.63910 0.65575 Alpha virt. eigenvalues -- 0.65952 0.68857 0.73782 0.76227 0.81607 Alpha virt. eigenvalues -- 0.82693 0.84511 0.86849 0.90653 0.91516 Alpha virt. eigenvalues -- 0.97160 1.04215 1.08487 1.09745 1.12024 Alpha virt. eigenvalues -- 1.14467 1.27445 1.33489 1.35363 1.44138 Alpha virt. eigenvalues -- 1.50008 1.58787 1.64811 1.65039 1.68311 Alpha virt. eigenvalues -- 1.73211 1.75259 1.77622 1.84898 1.88008 Alpha virt. eigenvalues -- 1.93011 1.96046 1.98419 2.04576 2.04739 Alpha virt. eigenvalues -- 2.13555 2.24888 2.30336 2.33774 2.35356 Alpha virt. eigenvalues -- 2.37713 2.52167 2.58771 2.70320 2.71141 Alpha virt. eigenvalues -- 2.79209 2.89400 2.96298 3.07290 3.13394 Alpha virt. eigenvalues -- 4.00675 4.05907 4.11612 4.25384 4.51912 Alpha virt. eigenvalues -- 4.64363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.499070 0.310192 -0.064691 -0.199299 0.307277 -0.068930 2 C 0.310192 4.405126 0.610696 0.236803 -0.126075 -0.009320 3 O -0.064691 0.610696 7.939848 -0.047862 -0.003822 -0.000469 4 O -0.199299 0.236803 -0.047862 8.196434 0.280707 -0.048960 5 C 0.307277 -0.126075 -0.003822 0.280707 4.485706 0.649360 6 C -0.068930 -0.009320 -0.000469 -0.048960 0.649360 5.240424 7 H 0.005190 0.000001 0.000003 -0.002460 -0.009897 0.343736 8 H -0.006860 0.000603 0.000002 0.002234 -0.011854 0.358255 9 H 0.347450 -0.013174 0.000078 0.003972 -0.020090 -0.001413 10 H 0.347450 -0.013174 0.000078 0.003972 -0.020090 -0.001413 7 8 9 10 1 C 0.005190 -0.006860 0.347450 0.347450 2 C 0.000001 0.000603 -0.013174 -0.013174 3 O 0.000003 0.000002 0.000078 0.000078 4 O -0.002460 0.002234 0.003972 0.003972 5 C -0.009897 -0.011854 -0.020090 -0.020090 6 C 0.343736 0.358255 -0.001413 -0.001413 7 H 0.540125 -0.033969 -0.000084 -0.000084 8 H -0.033969 0.533745 0.000491 0.000491 9 H -0.000084 0.000491 0.490569 -0.015858 10 H -0.000084 0.000491 -0.015858 0.490569 Mulliken charges: 1 1 C -0.476849 2 C 0.598323 3 O -0.433861 4 O -0.425541 5 C 0.468778 6 C -0.461271 7 H 0.157440 8 H 0.156861 9 H 0.208060 10 H 0.208060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060730 2 C 0.598323 3 O -0.433861 4 O -0.425541 5 C 0.468778 6 C -0.146970 Electronic spatial extent (au): = 513.8694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1193 Y= 2.4486 Z= -0.0000 Tot= 3.2384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6137 YY= -39.0379 ZZ= -33.2012 XY= -0.8270 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3372 YY= -4.0870 ZZ= 1.7497 XY= -0.8270 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2444 YYY= 14.8042 ZZZ= -0.0000 XYY= -0.7203 XXY= -0.3044 XXZ= -0.0000 XZZ= 0.5076 YZZ= -6.7309 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.4852 YYYY= -489.7451 ZZZZ= -36.6588 XXXY= -7.1718 XXXZ= -0.0000 YYYX= -9.1600 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -94.0488 XXZZ= -25.5031 YYZZ= -89.8266 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.3484 N-N= 2.180742708781D+02 E-N=-1.148824067291D+03 KE= 3.024734044773D+02 Symmetry A' KE= 2.900429116030D+02 Symmetry A" KE= 1.243049287423D+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 -0.002666009 0.000000000 0.013488288 2 6 0.057388603 -0.000000001 0.028531321 3 8 -0.026855081 0.000000000 -0.011202629 4 8 0.004081434 -0.000000000 0.014201247 5 6 -0.030581808 0.000000000 -0.066124942 6 6 -0.009545562 0.000000000 0.013133157 7 1 0.008660971 -0.000000000 -0.005967245 8 1 -0.000212150 0.000000000 0.012770674 9 1 -0.000135199 -0.016503192 0.000585064 10 1 -0.000135199 0.016503192 0.000585064 ------------------------------------------------------------------- Cartesian Forces: Max 0.066124942 RMS 0.019792336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027361224 RMS 0.010512745 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00740 0.01039 0.01801 0.02942 0.02942 Eigenvalues --- 0.04915 0.05831 0.07980 0.09107 0.16000 Eigenvalues --- 0.16000 0.24120 0.25000 0.25000 0.28903 Eigenvalues --- 0.31181 0.32167 0.32167 0.33540 0.33545 Eigenvalues --- 0.44971 0.47721 0.58227 1.00981 RFO step: Lambda=-1.63771412D-02 EMin= 7.40275377D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04856362 RMS(Int)= 0.00131611 Iteration 2 RMS(Cart)= 0.00165483 RMS(Int)= 0.00046199 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00046199 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88329 0.00911 0.00000 0.02015 0.02008 2.90337 R2 2.83146 0.01296 0.00000 0.03485 0.03542 2.86688 R3 2.10540 -0.01435 0.00000 -0.04246 -0.04246 2.06294 R4 2.10540 -0.01435 0.00000 -0.04246 -0.04246 2.06294 R5 2.28248 -0.02696 0.00000 -0.02627 -0.02627 2.25621 R6 2.62012 0.00887 0.00000 0.02060 0.02003 2.64015 R7 2.58713 0.02327 0.00000 0.04952 0.04954 2.63667 R8 2.52371 -0.01139 0.00000 -0.01903 -0.01903 2.50468 R9 2.08114 -0.01024 0.00000 -0.02911 -0.02911 2.05203 R10 2.08105 -0.01270 0.00000 -0.03608 -0.03608 2.04496 A1 1.37560 0.01782 0.00000 0.06866 0.06819 1.44379 A2 1.96454 -0.00238 0.00000 0.00717 0.00584 1.97038 A3 1.96454 -0.00238 0.00000 0.00717 0.00584 1.97038 A4 2.00511 -0.00118 0.00000 0.01532 0.01440 2.01951 A5 2.00511 -0.00118 0.00000 0.01532 0.01440 2.01951 A6 2.04462 -0.00405 0.00000 -0.06603 -0.06585 1.97877 A7 2.35155 0.01906 0.00000 0.07732 0.07743 2.42898 A8 1.66539 -0.01315 0.00000 -0.06088 -0.06109 1.60430 A9 2.26625 -0.00591 0.00000 -0.01644 -0.01634 2.24991 A10 1.54168 0.01659 0.00000 0.07369 0.07349 1.61517 A11 1.70051 -0.02126 0.00000 -0.08147 -0.08059 1.61992 A12 2.28426 0.02736 0.00000 0.10354 0.10310 2.38736 A13 2.29842 -0.00610 0.00000 -0.02207 -0.02251 2.27590 A14 2.10664 0.00431 0.00000 0.02442 0.02442 2.13106 A15 2.10607 -0.00362 0.00000 -0.02050 -0.02050 2.08557 A16 2.07048 -0.00069 0.00000 -0.00392 -0.00392 2.06655 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 -1.17848 0.00538 0.00000 0.04155 0.04201 -1.13647 D4 1.96312 0.00538 0.00000 0.04155 0.04201 2.00512 D5 1.17848 -0.00538 0.00000 -0.04155 -0.04201 1.13647 D6 -1.96312 -0.00538 0.00000 -0.04155 -0.04201 -2.00512 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 -1.91707 -0.00494 0.00000 -0.03621 -0.03684 -1.95391 D10 1.22452 -0.00494 0.00000 -0.03621 -0.03684 1.18768 D11 1.91707 0.00494 0.00000 0.03621 0.03684 1.95391 D12 -1.22452 0.00494 0.00000 0.03621 0.03684 -1.18768 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.027361 0.000450 NO RMS Force 0.010513 0.000300 NO Maximum Displacement 0.147564 0.001800 NO RMS Displacement 0.047801 0.001200 NO Predicted change in Energy=-8.777254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019420 0.000000 0.008682 2 6 0 0.042590 0.000000 1.544905 3 8 0 0.836736 -0.000000 2.436428 4 8 0 -1.352867 0.000000 1.612751 5 6 0 -1.482380 0.000000 0.223510 6 6 0 -2.567122 0.000000 -0.538117 7 1 0 -3.567976 0.000000 -0.116872 8 1 0 -2.461911 0.000000 -1.615137 9 1 0 0.436151 0.912287 -0.422347 10 1 0 0.436151 -0.912287 -0.422347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536398 0.000000 3 O 2.561631 1.193934 0.000000 4 O 2.110974 1.397106 2.339402 0.000000 5 C 1.517087 2.017825 3.205511 1.395265 0.000000 6 C 2.643707 3.339098 4.520416 2.469948 1.325421 7 H 3.589593 3.974631 5.091250 2.810392 2.113190 8 H 2.965433 4.032170 5.224581 3.413098 2.083292 9 H 1.091659 2.203915 3.027429 2.859104 2.220396 10 H 1.091659 2.203915 3.027429 2.859104 2.220396 6 7 8 9 10 6 C 0.000000 7 H 1.085890 0.000000 8 H 1.082147 1.862305 0.000000 9 H 3.140910 4.118084 3.264012 0.000000 10 H 3.140910 4.118084 3.264012 1.824575 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] 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 1.140042 -0.043011 -0.000000 2 6 0 -0.011701 -1.059873 -0.000000 3 8 0 -0.172276 -2.242960 -0.000000 4 8 0 -0.970932 -0.044108 0.000000 5 6 0 -0.000000 0.957918 0.000000 6 6 0 -0.127109 2.277230 0.000000 7 1 0 -1.098082 2.763406 0.000000 8 1 0 0.759361 2.897886 0.000000 9 1 0 1.738493 -0.079161 0.912287 10 1 0 1.738493 -0.079161 -0.912287 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3935555 2.7353674 2.2746407 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9021821087 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= 98 RedAO= T EigKep= 2.35D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-5066/610716/Gau-26838.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999826 0.000000 -0.000000 -0.018636 Ang= -2.14 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") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17972357. 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) = -305.236585302 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003106583 0.000000000 0.006893005 2 6 0.005426327 -0.000000000 -0.003662328 3 8 -0.008293692 0.000000000 -0.003850529 4 8 -0.008161629 0.000000000 0.015646383 5 6 0.009046848 -0.000000000 -0.014446401 6 6 -0.001534644 0.000000000 0.008251395 7 1 0.000963419 -0.000000000 -0.000102853 8 1 0.000179521 -0.000000000 -0.000945607 9 1 0.002740217 -0.001954701 -0.003891532 10 1 0.002740217 0.001954701 -0.003891532 ------------------------------------------------------------------- Cartesian Forces: Max 0.015646383 RMS 0.005510150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010157284 RMS 0.003291623 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.44D-03 DEPred=-8.78D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 5.0454D-01 7.7847D-01 Trust test= 9.61D-01 RLast= 2.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00694 0.01044 0.01780 0.02942 0.02942 Eigenvalues --- 0.05451 0.06458 0.07276 0.08153 0.15995 Eigenvalues --- 0.16012 0.21161 0.24995 0.28379 0.29562 Eigenvalues --- 0.31568 0.32167 0.33149 0.33504 0.36937 Eigenvalues --- 0.44948 0.46255 0.57881 0.98782 RFO step: Lambda=-1.96676218D-03 EMin= 6.93814671D-03 Quartic linear search produced a step of 0.04406. Iteration 1 RMS(Cart)= 0.02566790 RMS(Int)= 0.00031293 Iteration 2 RMS(Cart)= 0.00042478 RMS(Int)= 0.00003503 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003503 ClnCor: largest displacement from symmetrization is 2.92D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90337 0.00037 0.00088 0.00014 0.00103 2.90440 R2 2.86688 -0.00087 0.00156 -0.00107 0.00049 2.86737 R3 2.06294 0.00095 -0.00187 0.00015 -0.00172 2.06122 R4 2.06294 0.00095 -0.00187 0.00015 -0.00172 2.06122 R5 2.25621 -0.00839 -0.00116 -0.01048 -0.01163 2.24457 R6 2.64015 0.00084 0.00088 0.00384 0.00472 2.64487 R7 2.63667 0.00696 0.00218 0.01908 0.02126 2.65793 R8 2.50468 -0.00382 -0.00084 -0.00813 -0.00897 2.49571 R9 2.05203 -0.00093 -0.00128 -0.00486 -0.00614 2.04589 R10 2.04496 0.00096 -0.00159 0.00049 -0.00110 2.04386 A1 1.44379 -0.00347 0.00300 -0.01061 -0.00770 1.43609 A2 1.97038 0.00246 0.00026 0.02232 0.02249 1.99287 A3 1.97038 0.00246 0.00026 0.02232 0.02249 1.99287 A4 2.01951 0.00188 0.00063 0.01334 0.01391 2.03342 A5 2.01951 0.00188 0.00063 0.01334 0.01391 2.03342 A6 1.97877 -0.00425 -0.00290 -0.04482 -0.04769 1.93108 A7 2.42898 0.00097 0.00341 0.01077 0.01417 2.44315 A8 1.60430 0.00626 -0.00269 0.01874 0.01608 1.62038 A9 2.24991 -0.00723 -0.00072 -0.02952 -0.03025 2.21966 A10 1.61517 -0.00738 0.00324 -0.02201 -0.01873 1.59644 A11 1.61992 0.00459 -0.00355 0.01387 0.01035 1.63027 A12 2.38736 0.00557 0.00454 0.02989 0.03442 2.42177 A13 2.27590 -0.01016 -0.00099 -0.04376 -0.04476 2.23114 A14 2.13106 -0.00032 0.00108 -0.00045 0.00063 2.13169 A15 2.08557 0.00007 -0.00090 -0.00090 -0.00180 2.08377 A16 2.06655 0.00025 -0.00017 0.00135 0.00117 2.06773 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 -1.13647 0.00077 0.00185 0.01142 0.01332 -1.12315 D4 2.00512 0.00077 0.00185 0.01142 0.01332 2.01844 D5 1.13647 -0.00077 -0.00185 -0.01142 -0.01332 1.12315 D6 -2.00512 -0.00077 -0.00185 -0.01142 -0.01332 -2.01844 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 -1.95391 -0.00122 -0.00162 -0.02060 -0.02227 -1.97618 D10 1.18768 -0.00122 -0.00162 -0.02060 -0.02227 1.16541 D11 1.95391 0.00122 0.00162 0.02060 0.02227 1.97618 D12 -1.18768 0.00122 0.00162 0.02060 0.02227 -1.16541 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010157 0.000450 NO RMS Force 0.003292 0.000300 NO Maximum Displacement 0.084829 0.001800 NO RMS Displacement 0.025731 0.001200 NO Predicted change in Energy=-1.005198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034427 0.000000 0.004689 2 6 0 0.030437 0.000000 1.541627 3 8 0 0.791846 -0.000000 2.453259 4 8 0 -1.367622 0.000000 1.607368 5 6 0 -1.469697 0.000000 0.204562 6 6 0 -2.568778 0.000000 -0.527693 7 1 0 -3.556353 0.000000 -0.084070 8 1 0 -2.488017 0.000000 -1.606240 9 1 0 0.466274 0.896985 -0.441023 10 1 0 0.466274 -0.896985 -0.441023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536943 0.000000 3 O 2.563041 1.187778 0.000000 4 O 2.129394 1.399603 2.319231 0.000000 5 C 1.517345 2.009513 3.189234 1.406514 0.000000 6 C 2.657086 3.322349 4.492201 2.449748 1.320674 7 H 3.591876 3.938013 5.034369 2.766135 2.106524 8 H 2.992961 4.031337 5.218911 3.403316 2.077494 9 H 1.090749 2.219333 3.047531 2.892000 2.229203 10 H 1.090749 2.219333 3.047531 2.892000 2.229203 6 7 8 9 10 6 C 0.000000 7 H 1.082638 0.000000 8 H 1.081566 1.859662 0.000000 9 H 3.166013 4.136850 3.300023 0.000000 10 H 3.166013 4.136850 3.300023 1.793971 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] 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 1.159194 -0.024062 0.000000 2 6 0 0.018759 -1.054403 -0.000000 3 8 0 -0.144195 -2.230950 -0.000000 4 8 0 -0.969832 -0.063658 -0.000000 5 6 0 0.000000 0.955022 0.000000 6 6 0 -0.196853 2.260943 0.000000 7 1 0 -1.189208 2.693765 0.000000 8 1 0 0.655861 2.926273 0.000000 9 1 0 1.779477 -0.044090 0.896985 10 1 0 1.779477 -0.044090 -0.896985 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1156720 2.7686636 2.2867344 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0484729101 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= 98 RedAO= T EigKep= 2.33D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-5066/610716/Gau-26838.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999939 -0.000000 0.000000 -0.011029 Ang= -1.26 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") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17972357. 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) = -305.237639051 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0089 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 -0.005476525 0.000000000 0.006173074 2 6 -0.003169657 0.000000000 -0.002248904 3 8 0.003331202 -0.000000000 0.002023441 4 8 0.000314395 -0.000000000 0.001576834 5 6 0.004897843 -0.000000000 -0.004158114 6 6 -0.000915886 0.000000000 -0.000002534 7 1 -0.000711250 0.000000000 0.001056699 8 1 -0.000544189 0.000000000 -0.001791786 9 1 0.001137034 0.001009967 -0.001314355 10 1 0.001137034 -0.001009967 -0.001314355 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173074 RMS 0.002282597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003688435 RMS 0.001213074 Search for a local minimum. Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-03 DEPred=-1.01D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.3119D-01 Trust test= 1.05D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00676 0.01042 0.01740 0.02942 0.02942 Eigenvalues --- 0.05410 0.06485 0.06899 0.07166 0.16002 Eigenvalues --- 0.16085 0.19244 0.25595 0.29004 0.31508 Eigenvalues --- 0.32167 0.32657 0.33404 0.33988 0.36362 Eigenvalues --- 0.44929 0.45334 0.59345 1.03969 RFO step: Lambda=-2.35411685D-04 EMin= 6.76113650D-03 Quartic linear search produced a step of 0.05876. Iteration 1 RMS(Cart)= 0.00867069 RMS(Int)= 0.00006477 Iteration 2 RMS(Cart)= 0.00007380 RMS(Int)= 0.00001540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001540 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90440 -0.00102 0.00006 -0.00449 -0.00441 2.89999 R2 2.86737 -0.00285 0.00003 -0.00932 -0.00928 2.85808 R3 2.06122 0.00182 -0.00010 0.00530 0.00519 2.06641 R4 2.06122 0.00182 -0.00010 0.00530 0.00519 2.06641 R5 2.24457 0.00369 -0.00068 0.00279 0.00211 2.24668 R6 2.64487 -0.00054 0.00028 -0.00017 0.00009 2.64496 R7 2.65793 0.00235 0.00125 0.00761 0.00884 2.66677 R8 2.49571 0.00222 -0.00053 0.00322 0.00270 2.49841 R9 2.04589 0.00108 -0.00036 0.00264 0.00228 2.04817 R10 2.04386 0.00175 -0.00006 0.00495 0.00488 2.04875 A1 1.43609 0.00161 -0.00045 0.00735 0.00689 1.44298 A2 1.99287 -0.00020 0.00132 0.00362 0.00491 1.99779 A3 1.99287 -0.00020 0.00132 0.00362 0.00491 1.99779 A4 2.03342 -0.00020 0.00082 0.00198 0.00275 2.03617 A5 2.03342 -0.00020 0.00082 0.00198 0.00275 2.03617 A6 1.93108 -0.00040 -0.00280 -0.01246 -0.01525 1.91584 A7 2.44315 -0.00115 0.00083 -0.00220 -0.00137 2.44178 A8 1.62038 -0.00054 0.00095 -0.00360 -0.00264 1.61774 A9 2.21966 0.00168 -0.00178 0.00580 0.00401 2.22367 A10 1.59644 -0.00018 -0.00110 0.00086 -0.00026 1.59619 A11 1.63027 -0.00089 0.00061 -0.00461 -0.00399 1.62628 A12 2.42177 0.00256 0.00202 0.01456 0.01658 2.43836 A13 2.23114 -0.00167 -0.00263 -0.00996 -0.01259 2.21855 A14 2.13169 -0.00138 0.00004 -0.00876 -0.00872 2.12297 A15 2.08377 0.00138 -0.00011 0.00876 0.00865 2.09242 A16 2.06773 -0.00000 0.00007 0.00000 0.00007 2.06780 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 -1.12315 0.00047 0.00078 0.00559 0.00640 -1.11676 D4 2.01844 0.00047 0.00078 0.00559 0.00640 2.02484 D5 1.12315 -0.00047 -0.00078 -0.00559 -0.00640 1.11676 D6 -2.01844 -0.00047 -0.00078 -0.00559 -0.00640 -2.02484 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 -1.97618 -0.00055 -0.00131 -0.00775 -0.00907 -1.98525 D10 1.16541 -0.00055 -0.00131 -0.00775 -0.00907 1.15634 D11 1.97618 0.00055 0.00131 0.00775 0.00907 1.98525 D12 -1.16541 0.00055 0.00131 0.00775 0.00907 -1.15634 D13 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D14 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D15 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D16 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003688 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.034403 0.001800 NO RMS Displacement 0.008675 0.001200 NO Predicted change in Energy=-1.214964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036101 0.000000 0.009698 2 6 0 0.027874 0.000000 1.544283 3 8 0 0.788728 -0.000000 2.457831 4 8 0 -1.370568 0.000000 1.602467 5 6 0 -1.465007 0.000000 0.194436 6 6 0 -2.570325 0.000000 -0.530974 7 1 0 -3.551929 0.000000 -0.071441 8 1 0 -2.506222 0.000000 -1.613229 9 1 0 0.475071 0.894477 -0.440808 10 1 0 0.475071 -0.894477 -0.440808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534608 0.000000 3 O 2.561212 1.188894 0.000000 4 O 2.125002 1.399652 2.322543 0.000000 5 C 1.512432 2.012655 3.194100 1.411195 0.000000 6 C 2.661913 3.325257 4.496242 2.447650 1.322100 7 H 3.588947 3.927538 5.023795 2.749601 2.103791 8 H 3.016172 4.048645 5.237387 3.410339 2.086092 9 H 1.093498 2.222760 3.049685 2.895072 2.228794 10 H 1.093498 2.222760 3.049685 2.895072 2.228794 6 7 8 9 10 6 C 0.000000 7 H 1.083844 0.000000 8 H 1.084151 1.862958 0.000000 9 H 3.175320 4.141648 3.326074 0.000000 10 H 3.175320 4.141648 3.326074 1.788953 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] 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 1.156824 -0.016855 0.000000 2 6 0 0.026712 -1.055059 -0.000000 3 8 0 -0.124983 -2.234235 -0.000000 4 8 0 -0.967515 -0.069900 -0.000000 5 6 0 0.000000 0.957419 0.000000 6 6 0 -0.220565 2.260991 0.000000 7 1 0 -1.225250 2.667594 0.000000 8 1 0 0.616110 2.950454 0.000000 9 1 0 1.785650 -0.031970 0.894477 10 1 0 1.785650 -0.031970 -0.894477 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1333972 2.7634125 2.2835928 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9320487472 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= 98 RedAO= T EigKep= 2.34D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-5066/610716/Gau-26838.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 0.000000 -0.000000 -0.004570 Ang= -0.52 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") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in symmetry-blocked form, NReq=17972357. 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) = -305.237792217 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000976541 0.000000000 0.001319043 2 6 -0.002940308 0.000000000 -0.001363909 3 8 0.001727523 -0.000000000 0.000745060 4 8 0.000598277 -0.000000000 0.000760143 5 6 0.001498697 -0.000000000 -0.001316571 6 6 0.000217049 -0.000000000 -0.000656690 7 1 -0.000069093 0.000000000 0.000454291 8 1 -0.000285747 0.000000000 0.000131564 9 1 0.000115072 0.000236485 -0.000036466 10 1 0.000115072 -0.000236485 -0.000036466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940308 RMS 0.000867627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001678063 RMS 0.000475909 Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.53D-04 DEPred=-1.21D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 8.4853D-01 1.2515D-01 Trust test= 1.26D+00 RLast= 4.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00678 0.01040 0.01728 0.02942 0.02942 Eigenvalues --- 0.05547 0.06565 0.06655 0.07069 0.14265 Eigenvalues --- 0.16007 0.18487 0.24890 0.28599 0.30849 Eigenvalues --- 0.32167 0.32413 0.33510 0.34523 0.35968 Eigenvalues --- 0.44208 0.45488 0.59467 1.01130 RFO step: Lambda=-2.19480695D-05 EMin= 6.78269492D-03 Quartic linear search produced a step of 0.36686. Iteration 1 RMS(Cart)= 0.00459504 RMS(Int)= 0.00002028 Iteration 2 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89999 -0.00070 -0.00162 -0.00212 -0.00373 2.89625 R2 2.85808 -0.00115 -0.00341 -0.00177 -0.00517 2.85291 R3 2.06641 0.00025 0.00191 -0.00076 0.00115 2.06756 R4 2.06641 0.00025 0.00191 -0.00076 0.00115 2.06756 R5 2.24668 0.00168 0.00077 0.00103 0.00181 2.24849 R6 2.64496 -0.00087 0.00003 -0.00219 -0.00216 2.64280 R7 2.66677 0.00082 0.00324 0.00104 0.00428 2.67105 R8 2.49841 0.00015 0.00099 -0.00086 0.00013 2.49854 R9 2.04817 0.00026 0.00084 -0.00005 0.00078 2.04895 R10 2.04875 -0.00015 0.00179 -0.00225 -0.00046 2.04829 A1 1.44298 0.00023 0.00253 -0.00070 0.00183 1.44482 A2 1.99779 -0.00010 0.00180 -0.00142 0.00037 1.99816 A3 1.99779 -0.00010 0.00180 -0.00142 0.00037 1.99816 A4 2.03617 -0.00004 0.00101 0.00015 0.00114 2.03730 A5 2.03617 -0.00004 0.00101 0.00015 0.00114 2.03730 A6 1.91584 0.00007 -0.00559 0.00219 -0.00340 1.91244 A7 2.44178 -0.00111 -0.00050 -0.00415 -0.00466 2.43712 A8 1.61774 0.00030 -0.00097 0.00189 0.00092 1.61866 A9 2.22367 0.00081 0.00147 0.00227 0.00373 2.22741 A10 1.59619 -0.00038 -0.00010 -0.00176 -0.00186 1.59432 A11 1.62628 -0.00014 -0.00146 0.00057 -0.00089 1.62539 A12 2.43836 0.00077 0.00608 0.00129 0.00737 2.44573 A13 2.21855 -0.00062 -0.00462 -0.00186 -0.00648 2.21207 A14 2.12297 -0.00071 -0.00320 -0.00331 -0.00651 2.11646 A15 2.09242 0.00064 0.00317 0.00272 0.00590 2.09831 A16 2.06780 0.00007 0.00003 0.00059 0.00062 2.06841 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 -1.11676 0.00004 0.00235 -0.00026 0.00210 -1.11466 D4 2.02484 0.00004 0.00235 -0.00026 0.00210 2.02693 D5 1.11676 -0.00004 -0.00235 0.00026 -0.00210 1.11466 D6 -2.02484 -0.00004 -0.00235 0.00026 -0.00210 -2.02693 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 -1.98525 0.00001 -0.00333 0.00192 -0.00142 -1.98667 D10 1.15634 0.00001 -0.00333 0.00192 -0.00142 1.15493 D11 1.98525 -0.00001 0.00333 -0.00192 0.00142 1.98667 D12 -1.15634 -0.00001 0.00333 -0.00192 0.00142 -1.15493 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14159 0.00000 0.00000 0.00000 -0.00000 -3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.017083 0.001800 NO RMS Displacement 0.004594 0.001200 NO Predicted change in Energy=-2.272070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036767 0.000000 0.011515 2 6 0 0.024425 0.000000 1.544096 3 8 0 0.787687 -0.000000 2.456879 4 8 0 -1.372974 0.000000 1.599762 5 6 0 -1.462443 0.000000 0.189139 6 6 0 -2.569884 0.000000 -0.533154 7 1 0 -3.547517 0.000000 -0.064271 8 1 0 -2.515262 0.000000 -1.615684 9 1 0 0.478997 0.893904 -0.438414 10 1 0 0.478997 -0.893904 -0.438414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532631 0.000000 3 O 2.558064 1.189849 0.000000 4 O 2.123652 1.398508 2.324459 0.000000 5 C 1.509695 2.011638 3.194641 1.413457 0.000000 6 C 2.662948 3.323464 4.495952 2.445797 1.322170 7 H 3.585085 3.917348 5.014997 2.738182 2.100417 8 H 3.026653 4.053915 5.243591 3.412318 2.089453 9 H 1.094106 2.221722 3.045829 2.895345 2.227571 10 H 1.094106 2.221722 3.045829 2.895345 2.227571 6 7 8 9 10 6 C 0.000000 7 H 1.084259 0.000000 8 H 1.083907 1.863446 0.000000 9 H 3.178633 4.141480 3.339253 0.000000 10 H 3.178633 4.141480 3.339253 1.787807 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] 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 1.155477 -0.013697 0.000000 2 6 0 0.029520 -1.053495 -0.000000 3 8 0 -0.113728 -2.234689 -0.000000 4 8 0 -0.967357 -0.072647 -0.000000 5 6 0 -0.000000 0.957927 0.000000 6 6 0 -0.231184 2.259728 0.000000 7 1 0 -1.242106 2.651716 0.000000 8 1 0 0.595543 2.960710 0.000000 9 1 0 1.786184 -0.028256 0.893904 10 1 0 1.786184 -0.028256 -0.893904 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1438128 2.7642382 2.2844829 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9626004263 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= 98 RedAO= T EigKep= 2.33D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-5066/610716/Gau-26838.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002252 Ang= -0.26 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=17972357. 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) = -305.237818177 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000637469 -0.000000000 -0.000243024 2 6 -0.001166299 0.000000000 -0.000069921 3 8 0.000349429 -0.000000000 0.000042459 4 8 0.000638028 -0.000000000 0.000268932 5 6 -0.000176279 0.000000000 -0.000311418 6 6 0.000038369 -0.000000000 -0.000150264 7 1 0.000011341 -0.000000000 0.000086134 8 1 -0.000036528 0.000000000 0.000050669 9 1 -0.000147765 0.000069352 0.000163216 10 1 -0.000147765 -0.000069352 0.000163216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166299 RMS 0.000300222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559083 RMS 0.000136917 Search for a local minimum. Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.60D-05 DEPred=-2.27D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4371D-02 Trust test= 1.14D+00 RLast= 1.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00682 0.01039 0.01723 0.02942 0.02942 Eigenvalues --- 0.05547 0.06584 0.07047 0.07154 0.12118 Eigenvalues --- 0.16009 0.18115 0.22909 0.28442 0.31737 Eigenvalues --- 0.32167 0.32736 0.33464 0.34919 0.37147 Eigenvalues --- 0.43607 0.45047 0.60098 0.99922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.76914172D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11800 -0.11800 Iteration 1 RMS(Cart)= 0.00100447 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 8.96D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89625 -0.00004 -0.00044 -0.00003 -0.00047 2.89578 R2 2.85291 0.00008 -0.00061 0.00065 0.00004 2.85295 R3 2.06756 -0.00007 0.00014 -0.00020 -0.00006 2.06750 R4 2.06756 -0.00007 0.00014 -0.00020 -0.00006 2.06750 R5 2.24849 0.00026 0.00021 0.00022 0.00043 2.24892 R6 2.64280 -0.00056 -0.00026 -0.00132 -0.00157 2.64122 R7 2.67105 0.00029 0.00050 0.00051 0.00102 2.67207 R8 2.49854 -0.00000 0.00002 0.00005 0.00006 2.49860 R9 2.04895 0.00003 0.00009 0.00009 0.00019 2.04914 R10 2.04829 -0.00005 -0.00005 -0.00003 -0.00008 2.04821 A1 1.44482 -0.00008 0.00022 -0.00043 -0.00021 1.44460 A2 1.99816 -0.00003 0.00004 -0.00058 -0.00053 1.99762 A3 1.99816 -0.00003 0.00004 -0.00058 -0.00053 1.99762 A4 2.03730 -0.00004 0.00013 -0.00062 -0.00049 2.03682 A5 2.03730 -0.00004 0.00013 -0.00062 -0.00049 2.03682 A6 1.91244 0.00015 -0.00040 0.00203 0.00163 1.91407 A7 2.43712 -0.00037 -0.00055 -0.00133 -0.00188 2.43524 A8 1.61866 0.00020 0.00011 0.00067 0.00078 1.61944 A9 2.22741 0.00017 0.00044 0.00066 0.00110 2.22850 A10 1.59432 0.00003 -0.00022 0.00003 -0.00019 1.59413 A11 1.62539 -0.00016 -0.00011 -0.00027 -0.00037 1.62501 A12 2.44573 0.00017 0.00087 0.00038 0.00125 2.44698 A13 2.21207 -0.00002 -0.00076 -0.00011 -0.00088 2.21119 A14 2.11646 -0.00014 -0.00077 -0.00069 -0.00146 2.11500 A15 2.09831 0.00010 0.00070 0.00050 0.00120 2.09951 A16 2.06841 0.00003 0.00007 0.00019 0.00027 2.06868 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 -1.11466 -0.00008 0.00025 -0.00092 -0.00067 -1.11533 D4 2.02693 -0.00008 0.00025 -0.00092 -0.00067 2.02626 D5 1.11466 0.00008 -0.00025 0.00092 0.00067 1.11533 D6 -2.02693 0.00008 -0.00025 0.00092 0.00067 -2.02626 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 -1.98667 0.00008 -0.00017 0.00091 0.00075 -1.98592 D10 1.15493 0.00008 -0.00017 0.00091 0.00075 1.15567 D11 1.98667 -0.00008 0.00017 -0.00091 -0.00075 1.98592 D12 -1.15493 -0.00008 0.00017 -0.00091 -0.00075 -1.15567 D13 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.003363 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-1.884497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037329 0.000000 0.011602 2 6 0 0.023479 0.000000 1.543921 3 8 0 0.787699 -0.000000 2.456198 4 8 0 -1.373100 0.000000 1.599265 5 6 0 -1.462037 0.000000 0.188068 6 6 0 -2.569851 0.000000 -0.533715 7 1 0 -3.546663 0.000000 -0.062895 8 1 0 -2.517042 0.000000 -1.616292 9 1 0 0.479489 0.894390 -0.437349 10 1 0 0.479489 -0.894390 -0.437349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532381 0.000000 3 O 2.557167 1.190077 0.000000 4 O 2.123672 1.397675 2.324518 0.000000 5 C 1.509715 2.011241 3.194640 1.413996 0.000000 6 C 2.663598 3.322939 4.495855 2.445775 1.322203 7 H 3.584766 3.915069 5.013234 2.736265 2.099678 8 H 3.029002 4.054773 5.244662 3.412976 2.090156 9 H 1.094073 2.221105 3.044263 2.894791 2.227241 10 H 1.094073 2.221105 3.044263 2.894791 2.227241 6 7 8 9 10 6 C 0.000000 7 H 1.084358 0.000000 8 H 1.083864 1.863642 0.000000 9 H 3.179260 4.141261 3.342011 0.000000 10 H 3.179260 4.141261 3.342011 1.788780 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] 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 1.155539 -0.013488 -0.000000 2 6 0 0.029595 -1.052931 -0.000000 3 8 0 -0.111657 -2.234595 -0.000000 4 8 0 -0.967292 -0.073281 0.000000 5 6 0 0.000000 0.958093 0.000000 6 6 0 -0.232882 2.259626 0.000000 7 1 0 -1.244974 2.648858 0.000000 8 1 0 0.592062 2.962641 0.000000 9 1 0 1.785497 -0.028147 0.894390 10 1 0 1.785497 -0.028147 -0.894390 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1449706 2.7644979 2.2847375 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9712017013 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= 98 RedAO= T EigKep= 2.33D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-5066/610716/Gau-26838.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000367 Ang= -0.04 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=17972357. 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) = -305.237820682 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433988 -0.000000000 -0.000225866 2 6 -0.000425004 0.000000000 0.000094832 3 8 0.000030267 -0.000000000 -0.000020876 4 8 0.000353938 -0.000000000 0.000138893 5 6 -0.000261683 0.000000000 -0.000230088 6 6 0.000010533 -0.000000000 0.000051027 7 1 0.000021226 -0.000000000 -0.000008958 8 1 0.000014229 -0.000000000 0.000044580 9 1 -0.000088747 -0.000001624 0.000078227 10 1 -0.000088747 0.000001624 0.000078227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433988 RMS 0.000155965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286362 RMS 0.000066881 Search for a local minimum. Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.50D-06 DEPred=-1.88D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-03 DXNew= 8.4853D-01 1.4462D-02 Trust test= 1.33D+00 RLast= 4.82D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00683 0.01038 0.01722 0.02942 0.02942 Eigenvalues --- 0.05546 0.06412 0.06580 0.07055 0.10601 Eigenvalues --- 0.16004 0.17855 0.22717 0.28774 0.32167 Eigenvalues --- 0.32203 0.32924 0.33724 0.35221 0.36989 Eigenvalues --- 0.38697 0.45060 0.60573 1.02226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.08745405D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69480 -0.76537 0.07057 Iteration 1 RMS(Cart)= 0.00044963 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 9.31D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89578 0.00008 -0.00007 0.00030 0.00024 2.89602 R2 2.85295 0.00015 0.00039 0.00028 0.00067 2.85362 R3 2.06750 -0.00007 -0.00012 -0.00010 -0.00022 2.06727 R4 2.06750 -0.00007 -0.00012 -0.00010 -0.00022 2.06727 R5 2.24892 0.00000 0.00017 -0.00003 0.00014 2.24906 R6 2.64122 -0.00029 -0.00094 -0.00033 -0.00127 2.63996 R7 2.67207 0.00014 0.00041 0.00024 0.00064 2.67271 R8 2.49860 -0.00009 0.00004 -0.00020 -0.00016 2.49844 R9 2.04914 -0.00002 0.00007 -0.00009 -0.00002 2.04912 R10 2.04821 -0.00004 -0.00002 -0.00010 -0.00013 2.04808 A1 1.44460 -0.00006 -0.00028 -0.00006 -0.00034 1.44426 A2 1.99762 -0.00000 -0.00040 0.00016 -0.00024 1.99738 A3 1.99762 -0.00000 -0.00040 0.00016 -0.00024 1.99738 A4 2.03682 -0.00001 -0.00042 -0.00012 -0.00053 2.03628 A5 2.03682 -0.00001 -0.00042 -0.00012 -0.00053 2.03628 A6 1.91407 0.00006 0.00137 -0.00000 0.00137 1.91544 A7 2.43524 -0.00009 -0.00098 0.00016 -0.00082 2.43442 A8 1.61944 0.00009 0.00048 0.00005 0.00052 1.61997 A9 2.22850 -0.00000 0.00050 -0.00020 0.00029 2.22880 A10 1.59413 0.00006 -0.00000 0.00016 0.00016 1.59429 A11 1.62501 -0.00009 -0.00020 -0.00015 -0.00034 1.62467 A12 2.44698 0.00009 0.00035 0.00040 0.00074 2.44773 A13 2.21119 0.00000 -0.00015 -0.00025 -0.00040 2.21079 A14 2.11500 0.00001 -0.00056 0.00030 -0.00026 2.11474 A15 2.09951 -0.00002 0.00041 -0.00031 0.00011 2.09962 A16 2.06868 0.00001 0.00014 0.00001 0.00015 2.06883 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 -1.11533 -0.00004 -0.00062 -0.00014 -0.00076 -1.11609 D4 2.02626 -0.00004 -0.00062 -0.00014 -0.00076 2.02550 D5 1.11533 0.00004 0.00062 0.00014 0.00076 1.11609 D6 -2.02626 0.00004 0.00062 0.00014 0.00076 -2.02550 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 -1.98592 0.00003 0.00062 -0.00013 0.00048 -1.98544 D10 1.15567 0.00003 0.00062 -0.00013 0.00048 1.15616 D11 1.98592 -0.00003 -0.00062 0.00013 -0.00048 1.98544 D12 -1.15567 -0.00003 -0.00062 0.00013 -0.00048 -1.15616 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 -0.00000 -0.00000 0.00000 -3.14159 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-5.380316D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5097 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0941 -DE/DX = -0.0001 ! ! R4 R(1,10) 1.0941 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.1901 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3977 -DE/DX = -0.0003 ! ! R7 R(4,5) 1.414 -DE/DX = 0.0001 ! ! R8 R(5,6) 1.3222 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,5) 82.7697 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 114.4554 -DE/DX = 0.0 ! ! A3 A(2,1,10) 114.4554 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.701 -DE/DX = 0.0 ! ! A5 A(5,1,10) 116.701 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.668 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 139.529 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 92.7872 -DE/DX = 0.0001 ! ! A9 A(3,2,4) 127.6838 -DE/DX = 0.0 ! ! A10 A(2,4,5) 91.3368 -DE/DX = 0.0001 ! ! A11 A(1,5,4) 93.1063 -DE/DX = -0.0001 ! ! A12 A(1,5,6) 140.2017 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 126.6919 -DE/DX = 0.0 ! ! A14 A(5,6,7) 121.1803 -DE/DX = 0.0 ! ! A15 A(5,6,8) 120.2931 -DE/DX = 0.0 ! ! A16 A(7,6,8) 118.5266 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -63.9038 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) 116.0962 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 63.9038 -DE/DX = 0.0 ! ! D6 D(10,1,2,4) -116.0962 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -113.7849 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) 66.2151 -DE/DX = 0.0 ! ! D11 D(10,1,5,4) 113.7849 -DE/DX = 0.0 ! ! D12 D(10,1,5,6) -66.2151 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(2,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(2,4,5,6) -180.0 -DE/DX = 0.0 ! ! D17 D(1,5,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(1,5,6,8) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037329 0.000000 0.011602 2 6 0 0.023479 0.000000 1.543921 3 8 0 0.787699 -0.000000 2.456198 4 8 0 -1.373100 0.000000 1.599265 5 6 0 -1.462037 0.000000 0.188068 6 6 0 -2.569851 0.000000 -0.533715 7 1 0 -3.546663 0.000000 -0.062895 8 1 0 -2.517042 0.000000 -1.616292 9 1 0 0.479489 0.894390 -0.437349 10 1 0 0.479489 -0.894390 -0.437349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532381 0.000000 3 O 2.557167 1.190077 0.000000 4 O 2.123672 1.397675 2.324518 0.000000 5 C 1.509715 2.011241 3.194640 1.413996 0.000000 6 C 2.663598 3.322939 4.495855 2.445775 1.322203 7 H 3.584766 3.915069 5.013234 2.736265 2.099678 8 H 3.029002 4.054773 5.244662 3.412976 2.090156 9 H 1.094073 2.221105 3.044263 2.894791 2.227241 10 H 1.094073 2.221105 3.044263 2.894791 2.227241 6 7 8 9 10 6 C 0.000000 7 H 1.084358 0.000000 8 H 1.083864 1.863642 0.000000 9 H 3.179260 4.141261 3.342011 0.000000 10 H 3.179260 4.141261 3.342011 1.788780 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] 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 1.155539 -0.013488 -0.000000 2 6 0 0.029595 -1.052931 -0.000000 3 8 0 -0.111657 -2.234595 -0.000000 4 8 0 -0.967292 -0.073281 0.000000 5 6 0 0.000000 0.958093 0.000000 6 6 0 -0.232882 2.259626 0.000000 7 1 0 -1.244974 2.648858 0.000000 8 1 0 0.592062 2.962641 0.000000 9 1 0 1.785497 -0.028147 0.894390 10 1 0 1.785497 -0.028147 -0.894390 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1449706 2.7644979 2.2847375 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20989 -19.16459 -10.33664 -10.27073 -10.23157 Alpha occ. eigenvalues -- -10.19533 -1.12809 -1.05511 -0.79668 -0.75712 Alpha occ. eigenvalues -- -0.60293 -0.55576 -0.51272 -0.50729 -0.48479 Alpha occ. eigenvalues -- -0.43568 -0.41725 -0.41280 -0.36717 -0.36639 Alpha occ. eigenvalues -- -0.29304 -0.25908 Alpha virt. eigenvalues -- -0.00811 0.00913 0.09467 0.10822 0.11053 Alpha virt. eigenvalues -- 0.14142 0.17338 0.21453 0.23403 0.30525 Alpha virt. eigenvalues -- 0.32597 0.34165 0.46080 0.50607 0.52767 Alpha virt. eigenvalues -- 0.53896 0.55040 0.59726 0.65597 0.65714 Alpha virt. eigenvalues -- 0.66429 0.68612 0.74170 0.75384 0.82418 Alpha virt. eigenvalues -- 0.83616 0.83998 0.88522 0.91774 0.94035 Alpha virt. eigenvalues -- 0.96840 1.03457 1.06386 1.09300 1.11313 Alpha virt. eigenvalues -- 1.15164 1.27979 1.35137 1.36821 1.42573 Alpha virt. eigenvalues -- 1.49556 1.58848 1.62903 1.64365 1.69472 Alpha virt. eigenvalues -- 1.72321 1.74639 1.76988 1.84869 1.84944 Alpha virt. eigenvalues -- 1.93220 1.93564 2.01815 2.06030 2.07005 Alpha virt. eigenvalues -- 2.14279 2.20777 2.30434 2.31225 2.34182 Alpha virt. eigenvalues -- 2.35833 2.50919 2.59059 2.70075 2.74805 Alpha virt. eigenvalues -- 2.75868 2.90178 2.96121 3.10011 3.17158 Alpha virt. eigenvalues -- 4.00927 4.03208 4.10912 4.22930 4.50679 Alpha virt. eigenvalues -- 4.64666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.536556 0.308039 -0.059037 -0.208027 0.304859 -0.073321 2 C 0.308039 4.343209 0.625984 0.238927 -0.105445 -0.005117 3 O -0.059037 0.625984 7.906305 -0.051814 -0.002258 -0.000371 4 O -0.208027 0.238927 -0.051814 8.246984 0.268813 -0.045429 5 C 0.304859 -0.105445 -0.002258 0.268813 4.456613 0.658849 6 C -0.073321 -0.005117 -0.000371 -0.045429 0.658849 5.225322 7 H 0.004993 -0.000123 0.000001 -0.003252 -0.005476 0.344690 8 H -0.004877 0.000348 0.000002 0.002407 -0.013011 0.358063 9 H 0.342283 -0.011989 0.000503 0.003965 -0.016877 -0.000167 10 H 0.342283 -0.011989 0.000503 0.003965 -0.016877 -0.000167 7 8 9 10 1 C 0.004993 -0.004877 0.342283 0.342283 2 C -0.000123 0.000348 -0.011989 -0.011989 3 O 0.000001 0.000002 0.000503 0.000503 4 O -0.003252 0.002407 0.003965 0.003965 5 C -0.005476 -0.013011 -0.016877 -0.016877 6 C 0.344690 0.358063 -0.000167 -0.000167 7 H 0.524905 -0.034380 -0.000077 -0.000077 8 H -0.034380 0.531849 0.000334 0.000334 9 H -0.000077 0.000334 0.496411 -0.022267 10 H -0.000077 0.000334 -0.022267 0.496411 Mulliken charges: 1 1 C -0.493751 2 C 0.618156 3 O -0.419818 4 O -0.456539 5 C 0.470811 6 C -0.462351 7 H 0.168798 8 H 0.158930 9 H 0.207882 10 H 0.207882 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077987 2 C 0.618156 3 O -0.419818 4 O -0.456539 5 C 0.470811 6 C -0.134624 Electronic spatial extent (au): = 521.3800 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2077 Y= 2.6751 Z= -0.0000 Tot= 3.4684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2304 YY= -38.1759 ZZ= -33.4195 XY= -0.8894 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3782 YY= -3.5673 ZZ= 1.1891 XY= -0.8894 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9192 YYY= 16.1486 ZZZ= 0.0000 XYY= -1.7576 XXY= -0.1202 XXZ= 0.0000 XZZ= 0.7535 YZZ= -6.6124 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.4238 YYYY= -493.8388 ZZZZ= -36.2907 XXXY= 3.8541 XXXZ= 0.0000 YYYX= 5.8235 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -95.4380 XXZZ= -26.0201 YYZZ= -90.7690 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.8774 N-N= 2.169712017013D+02 E-N=-1.146786437705D+03 KE= 3.025248691594D+02 Symmetry A' KE= 2.900499438758D+02 Symmetry A" KE= 1.247492528357D+01 B after Tr= -0.014266 0.000000 -0.015900 Rot= 0.999961 -0.000000 -0.008868 -0.000000 Ang= -1.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,3,A2,1,D1,0 C,4,B4,2,A3,3,D2,0 C,5,B5,4,A4,2,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.53238079 B2=1.19007662 B3=1.39767486 B4=1.41399635 B5=1.32220338 B6=1.08435849 B7=1.08386437 B8=1.09407318 B9=1.09407318 A1=139.52901121 A2=127.68375177 A3=91.33678232 A4=126.69192483 A5=121.18029933 A6=120.29308652 A7=114.45537484 A8=114.45537484 D1=180. D2=180. D3=180. D4=0. D5=180. D6=-63.90378665 D7=63.90378665 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C4H4O2\AVANAARTSEN\13-Apr-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H4O2\\0,1\C,0.0 373290492,0.0000000035,0.0116023489\C,0.0234785474,0.0000000047,1.5439 205463\O,0.7876987315,-0.0000000033,2.4561978491\O,-1.3731001326,0.000 0000206,1.5992648841\C,-1.4620369633,0.0000000206,0.1880682544\C,-2.56 98506097,0.0000000326,-0.5337147477\H,-3.5466625863,0.000000044,-0.062 8945139\H,-2.5170420741,0.0000000313,-1.6162918743\H,0.4794889067,0.89 43901463,-0.4373487243\H,0.4794888865,-0.8943901498,-0.4373487231\\Ver sion=ES64L-G16RevB.01\State=1-A'\HF=-305.2378207\RMSD=4.379e-09\RMSF=1 .560e-04\Dipole=-0.1718915,0.,-1.3537195\Quadrupole=0.0814995,0.884088 8,-0.9655883,0.,-2.246779,0.\PG=CS [SG(C4H2O2),X(H2)]\\@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 2 minutes 20.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 20.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 13 15:34:43 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-5066/610716/Gau-26838.chk" ------ C4H4O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0373290492,0.0000000035,0.0116023489 C,0,0.0234785474,0.0000000047,1.5439205463 O,0,0.7876987315,-0.0000000033,2.4561978491 O,0,-1.3731001326,0.0000000206,1.5992648841 C,0,-1.4620369633,0.0000000206,0.1880682544 C,0,-2.5698506097,0.0000000326,-0.5337147477 H,0,-3.5466625863,0.000000044,-0.0628945139 H,0,-2.5170420741,0.0000000313,-1.6162918743 H,0,0.4794889067,0.8943901463,-0.4373487243 H,0,0.4794888865,-0.8943901498,-0.4373487231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5097 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1901 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3977 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.414 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3222 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 82.7697 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 114.4554 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 114.4554 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.701 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 116.701 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 109.668 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 139.529 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 92.7872 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 127.6838 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 91.3368 calculate D2E/DX2 analytically ! ! A11 A(1,5,4) 93.1063 calculate D2E/DX2 analytically ! ! A12 A(1,5,6) 140.2017 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 126.6919 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 121.1803 calculate D2E/DX2 analytically ! ! A15 A(5,6,8) 120.2931 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 118.5266 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -63.9038 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,4) 116.0962 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 63.9038 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,4) -116.0962 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,1,5,4) -113.7849 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,6) 66.2151 calculate D2E/DX2 analytically ! ! D11 D(10,1,5,4) 113.7849 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,6) -66.2151 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D18 D(1,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,8) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.037329 0.000000 0.011602 2 6 0 0.023479 0.000000 1.543921 3 8 0 0.787699 -0.000000 2.456198 4 8 0 -1.373100 0.000000 1.599265 5 6 0 -1.462037 0.000000 0.188068 6 6 0 -2.569851 0.000000 -0.533715 7 1 0 -3.546663 0.000000 -0.062895 8 1 0 -2.517042 0.000000 -1.616292 9 1 0 0.479489 0.894390 -0.437349 10 1 0 0.479489 -0.894390 -0.437349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532381 0.000000 3 O 2.557167 1.190077 0.000000 4 O 2.123672 1.397675 2.324518 0.000000 5 C 1.509715 2.011241 3.194640 1.413996 0.000000 6 C 2.663598 3.322939 4.495855 2.445775 1.322203 7 H 3.584766 3.915069 5.013234 2.736265 2.099678 8 H 3.029002 4.054773 5.244662 3.412976 2.090156 9 H 1.094073 2.221105 3.044263 2.894791 2.227241 10 H 1.094073 2.221105 3.044263 2.894791 2.227241 6 7 8 9 10 6 C 0.000000 7 H 1.084358 0.000000 8 H 1.083864 1.863642 0.000000 9 H 3.179260 4.141261 3.342011 0.000000 10 H 3.179260 4.141261 3.342011 1.788780 0.000000 Stoichiometry C4H4O2 Framework group CS[SG(C4H2O2),X(H2)] 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 1.155539 -0.013488 0.000000 2 6 0 0.029595 -1.052931 -0.000000 3 8 0 -0.111657 -2.234595 -0.000000 4 8 0 -0.967292 -0.073281 -0.000000 5 6 0 0.000000 0.958093 0.000000 6 6 0 -0.232882 2.259626 0.000000 7 1 0 -1.244974 2.648858 0.000000 8 1 0 0.592062 2.962641 0.000000 9 1 0 1.785497 -0.028147 0.894390 10 1 0 1.785497 -0.028147 -0.894390 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1449706 2.7644979 2.2847375 Standard basis: 6-31G(d) (6D, 7F) There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 72 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9712017013 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= 98 RedAO= T EigKep= 2.33D-03 NBF= 72 26 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 72 26 Initial guess from the checkpoint file: "/scratch/webmo-5066/610716/Gau-26838.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=17972357. 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) = -305.237820682 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 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=17976651. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 5.57D-15 3.33D-09 XBig12= 7.03D+01 5.73D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 5.57D-15 3.33D-09 XBig12= 9.99D+00 6.58D-01. 30 vectors produced by pass 2 Test12= 5.57D-15 3.33D-09 XBig12= 1.33D-01 8.45D-02. 30 vectors produced by pass 3 Test12= 5.57D-15 3.33D-09 XBig12= 7.95D-04 7.66D-03. 30 vectors produced by pass 4 Test12= 5.57D-15 3.33D-09 XBig12= 1.26D-06 1.63D-04. 22 vectors produced by pass 5 Test12= 5.57D-15 3.33D-09 XBig12= 1.02D-09 4.88D-06. 4 vectors produced by pass 6 Test12= 5.57D-15 3.33D-09 XBig12= 7.85D-13 1.38D-07. 1 vectors produced by pass 7 Test12= 5.57D-15 3.33D-09 XBig12= 6.23D-16 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 177 with 30 vectors. Isotropic polarizability for W= 0.000000 43.89 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20989 -19.16459 -10.33664 -10.27073 -10.23157 Alpha occ. eigenvalues -- -10.19533 -1.12809 -1.05511 -0.79668 -0.75712 Alpha occ. eigenvalues -- -0.60293 -0.55576 -0.51272 -0.50729 -0.48479 Alpha occ. eigenvalues -- -0.43568 -0.41725 -0.41280 -0.36717 -0.36639 Alpha occ. eigenvalues -- -0.29304 -0.25908 Alpha virt. eigenvalues -- -0.00811 0.00913 0.09467 0.10822 0.11053 Alpha virt. eigenvalues -- 0.14142 0.17338 0.21453 0.23403 0.30525 Alpha virt. eigenvalues -- 0.32597 0.34165 0.46080 0.50607 0.52767 Alpha virt. eigenvalues -- 0.53896 0.55040 0.59726 0.65597 0.65714 Alpha virt. eigenvalues -- 0.66429 0.68612 0.74170 0.75384 0.82418 Alpha virt. eigenvalues -- 0.83616 0.83998 0.88522 0.91774 0.94035 Alpha virt. eigenvalues -- 0.96840 1.03457 1.06386 1.09300 1.11313 Alpha virt. eigenvalues -- 1.15164 1.27979 1.35137 1.36821 1.42573 Alpha virt. eigenvalues -- 1.49556 1.58848 1.62903 1.64365 1.69472 Alpha virt. eigenvalues -- 1.72321 1.74639 1.76988 1.84869 1.84944 Alpha virt. eigenvalues -- 1.93220 1.93564 2.01815 2.06030 2.07005 Alpha virt. eigenvalues -- 2.14279 2.20777 2.30434 2.31225 2.34182 Alpha virt. eigenvalues -- 2.35833 2.50919 2.59059 2.70075 2.74805 Alpha virt. eigenvalues -- 2.75868 2.90178 2.96121 3.10011 3.17158 Alpha virt. eigenvalues -- 4.00927 4.03208 4.10912 4.22930 4.50679 Alpha virt. eigenvalues -- 4.64666 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.536556 0.308039 -0.059037 -0.208027 0.304859 -0.073321 2 C 0.308039 4.343209 0.625984 0.238927 -0.105445 -0.005117 3 O -0.059037 0.625984 7.906305 -0.051814 -0.002258 -0.000371 4 O -0.208027 0.238927 -0.051814 8.246984 0.268813 -0.045429 5 C 0.304859 -0.105445 -0.002258 0.268813 4.456613 0.658849 6 C -0.073321 -0.005117 -0.000371 -0.045429 0.658849 5.225322 7 H 0.004993 -0.000123 0.000001 -0.003252 -0.005476 0.344690 8 H -0.004877 0.000348 0.000002 0.002407 -0.013011 0.358063 9 H 0.342283 -0.011989 0.000503 0.003965 -0.016877 -0.000167 10 H 0.342283 -0.011989 0.000503 0.003965 -0.016877 -0.000167 7 8 9 10 1 C 0.004993 -0.004877 0.342283 0.342283 2 C -0.000123 0.000348 -0.011989 -0.011989 3 O 0.000001 0.000002 0.000503 0.000503 4 O -0.003252 0.002407 0.003965 0.003965 5 C -0.005476 -0.013011 -0.016877 -0.016877 6 C 0.344690 0.358063 -0.000167 -0.000167 7 H 0.524905 -0.034380 -0.000077 -0.000077 8 H -0.034380 0.531849 0.000334 0.000334 9 H -0.000077 0.000334 0.496411 -0.022267 10 H -0.000077 0.000334 -0.022267 0.496411 Mulliken charges: 1 1 C -0.493751 2 C 0.618156 3 O -0.419818 4 O -0.456539 5 C 0.470811 6 C -0.462351 7 H 0.168798 8 H 0.158930 9 H 0.207882 10 H 0.207882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077987 2 C 0.618156 3 O -0.419818 4 O -0.456539 5 C 0.470811 6 C -0.134623 APT charges: 1 1 C -0.049282 2 C 1.199798 3 O -0.758923 4 O -0.829699 5 C 0.519644 6 C -0.262502 7 H 0.064300 8 H 0.052593 9 H 0.032035 10 H 0.032035 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014788 2 C 1.199798 3 O -0.758923 4 O -0.829699 5 C 0.519644 6 C -0.145608 Electronic spatial extent (au): = 521.3800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2077 Y= 2.6751 Z= -0.0000 Tot= 3.4684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2304 YY= -38.1759 ZZ= -33.4195 XY= -0.8894 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3782 YY= -3.5673 ZZ= 1.1891 XY= -0.8894 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9192 YYY= 16.1486 ZZZ= -0.0000 XYY= -1.7576 XXY= -0.1202 XXZ= 0.0000 XZZ= 0.7535 YZZ= -6.6124 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.4238 YYYY= -493.8388 ZZZZ= -36.2907 XXXY= 3.8541 XXXZ= 0.0000 YYYX= 5.8235 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -95.4380 XXZZ= -26.0201 YYZZ= -90.7690 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.8774 N-N= 2.169712017013D+02 E-N=-1.146786436183D+03 KE= 3.025248684956D+02 Symmetry A' KE= 2.900499433449D+02 Symmetry A" KE= 1.247492515065D+01 Exact polarizability: 39.021 -3.304 68.648 0.000 -0.000 24.008 Approx polarizability: 55.497 -4.018 105.771 0.000 -0.000 34.682 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 --- -4.3613 0.0008 0.0010 0.0010 2.7785 5.7260 Low frequencies --- 137.2543 317.8538 461.3394 Diagonal vibrational polarizability: 3.5956372 12.6880298 4.4735620 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 -- 137.2538 317.8538 461.3393 Red. masses -- 5.5820 2.9724 2.3646 Frc consts -- 0.0620 0.1769 0.2965 IR Inten -- 0.9877 0.7992 4.0775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 -0.14 0.05 0.00 -0.00 -0.00 -0.02 2 6 -0.00 0.00 0.04 -0.03 -0.00 0.00 0.00 0.00 -0.07 3 8 -0.00 0.00 -0.30 0.18 -0.03 -0.00 0.00 0.00 0.04 4 8 -0.00 0.00 0.34 -0.15 -0.05 -0.00 -0.00 0.00 -0.08 5 6 0.00 -0.00 0.10 -0.15 -0.02 0.00 0.00 -0.00 0.32 6 6 -0.00 -0.00 -0.31 0.22 0.05 -0.00 -0.00 -0.00 -0.09 7 1 -0.00 -0.00 -0.42 0.40 0.50 -0.00 -0.00 -0.00 -0.51 8 1 -0.00 0.00 -0.54 0.53 -0.31 -0.00 -0.00 0.00 0.04 9 1 -0.15 -0.03 0.27 -0.14 0.08 0.00 0.38 -0.28 -0.30 10 1 0.15 0.03 0.27 -0.14 0.08 -0.00 -0.38 0.28 -0.30 4 5 6 A" A' A' Frequencies -- 513.5018 525.9480 677.5193 Red. masses -- 2.3579 3.9195 7.3393 Frc consts -- 0.3663 0.6388 1.9849 IR Inten -- 3.5319 2.9970 0.7674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 -0.08 -0.26 -0.00 0.08 0.03 0.00 2 6 -0.00 0.00 0.30 -0.16 0.06 -0.00 0.00 0.30 -0.00 3 8 0.00 0.00 -0.12 0.25 0.01 0.00 0.00 0.38 0.00 4 8 -0.00 0.00 -0.07 -0.11 0.18 0.00 -0.11 -0.03 0.00 5 6 0.00 0.00 -0.03 0.13 0.03 0.00 -0.01 -0.29 -0.00 6 6 -0.00 0.00 0.01 -0.04 0.00 -0.00 0.05 -0.43 0.00 7 1 -0.00 -0.00 -0.02 -0.17 -0.34 0.00 0.06 -0.44 0.00 8 1 -0.00 0.00 0.06 -0.27 0.27 -0.00 0.12 -0.52 -0.00 9 1 0.48 0.34 -0.31 -0.09 -0.48 -0.00 0.03 0.03 0.03 10 1 -0.48 -0.34 -0.31 -0.09 -0.48 0.00 0.03 0.03 -0.03 7 8 9 A" A' A" Frequencies -- 738.6204 821.8219 859.6330 Red. masses -- 1.1183 3.1641 1.3131 Frc consts -- 0.3595 1.2591 0.5717 IR Inten -- 0.0000 18.8536 55.5687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.22 -0.00 -0.00 0.00 0.02 2 6 -0.00 0.00 -0.00 -0.08 -0.11 0.00 0.00 -0.00 -0.01 3 8 0.00 -0.00 -0.00 0.02 -0.15 -0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.06 -0.07 0.19 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.07 0.10 -0.07 0.00 0.00 0.00 0.03 6 6 0.00 -0.00 0.00 0.09 -0.14 -0.00 0.00 0.00 -0.16 7 1 -0.00 -0.00 -0.59 -0.06 -0.55 0.00 -0.00 -0.00 0.77 8 1 -0.00 -0.00 0.80 -0.15 0.12 -0.00 -0.00 0.00 0.61 9 1 -0.01 -0.01 -0.01 -0.02 0.49 0.00 0.04 -0.03 -0.01 10 1 0.01 0.01 -0.01 -0.02 0.49 -0.00 -0.04 0.03 -0.01 10 11 12 A' A' A" Frequencies -- 909.2265 995.1226 995.9235 Red. masses -- 3.4266 4.7516 2.3960 Frc consts -- 1.6690 2.7723 1.4002 IR Inten -- 147.8486 4.1614 5.3256 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 0.44 0.03 -0.00 0.00 0.00 0.23 2 6 0.11 -0.06 -0.00 -0.17 -0.01 0.00 -0.00 -0.00 -0.19 3 8 0.01 -0.05 0.00 0.02 -0.06 -0.00 0.00 -0.00 0.03 4 8 0.09 0.29 0.00 -0.26 -0.03 -0.00 -0.00 -0.00 0.07 5 6 -0.18 -0.08 -0.00 0.04 0.02 0.00 0.00 0.00 -0.16 6 6 -0.15 -0.09 -0.00 -0.09 0.06 -0.00 -0.00 0.00 0.03 7 1 0.10 0.53 0.00 0.06 0.44 -0.00 0.00 0.00 0.07 8 1 0.31 -0.63 0.00 0.12 -0.18 0.00 0.00 -0.00 -0.11 9 1 0.05 -0.12 -0.00 0.47 -0.00 -0.00 0.62 -0.05 -0.21 10 1 0.05 -0.12 0.00 0.47 -0.00 0.00 -0.62 0.05 -0.21 13 14 15 A' A" A' Frequencies -- 1037.0341 1122.9458 1223.5944 Red. masses -- 3.7981 1.1972 1.4960 Frc consts -- 2.4066 0.8895 1.3197 IR Inten -- 151.5015 0.7061 0.3223 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.00 0.00 0.00 -0.00 -0.01 0.20 -0.00 2 6 0.34 -0.06 0.00 -0.00 -0.00 -0.10 0.01 -0.01 0.00 3 8 -0.06 0.02 -0.00 0.00 -0.00 0.02 -0.01 -0.03 -0.00 4 8 -0.21 0.07 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 5 6 -0.17 -0.03 0.00 0.00 0.00 0.08 0.02 0.01 -0.00 6 6 0.13 0.07 -0.00 -0.00 -0.00 -0.01 0.00 -0.03 0.00 7 1 -0.11 -0.50 -0.00 0.00 0.00 -0.06 -0.01 -0.07 -0.00 8 1 -0.32 0.58 0.00 0.00 -0.00 0.04 0.05 -0.09 -0.00 9 1 0.10 -0.16 -0.01 -0.02 0.70 0.02 -0.04 -0.68 0.01 10 1 0.10 -0.16 0.01 0.02 -0.70 0.02 -0.04 -0.68 -0.01 16 17 18 A' A' A' Frequencies -- 1279.6355 1443.1227 1475.2420 Red. masses -- 4.8815 1.1368 1.1222 Frc consts -- 4.7095 1.3948 1.4390 IR Inten -- 88.9667 3.5292 9.6552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.02 -0.00 0.01 0.02 -0.00 -0.10 0.01 -0.00 2 6 0.28 -0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 3 8 -0.05 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 4 8 -0.21 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 5 6 0.38 0.08 -0.00 0.03 -0.09 -0.00 0.00 -0.02 0.00 6 6 -0.16 -0.04 0.00 0.00 -0.04 -0.00 0.00 -0.03 0.00 7 1 0.06 0.49 0.00 0.25 0.63 0.00 0.08 0.17 -0.00 8 1 0.26 -0.51 -0.00 -0.44 0.50 0.00 -0.13 0.13 -0.00 9 1 -0.14 0.15 -0.01 -0.17 -0.03 0.12 0.53 -0.03 -0.42 10 1 -0.14 0.15 0.01 -0.17 -0.03 -0.12 0.53 -0.03 0.42 19 20 21 A' A' A' Frequencies -- 1787.3776 1978.2623 3095.8691 Red. masses -- 7.6077 12.5310 1.0597 Frc consts -- 14.3197 28.8937 5.9842 IR Inten -- 260.8548 352.5743 2.4932 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.00 -0.04 -0.03 -0.00 -0.07 0.00 0.00 2 6 0.04 0.15 0.00 0.13 0.79 0.00 0.00 0.00 -0.00 3 8 -0.02 -0.13 -0.00 -0.07 -0.49 -0.00 -0.00 -0.00 0.00 4 8 -0.01 -0.03 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.13 0.56 -0.00 0.03 -0.25 -0.00 0.00 -0.00 0.00 6 6 0.09 -0.44 -0.00 -0.02 0.13 -0.00 -0.00 0.00 0.00 7 1 0.40 0.17 0.00 -0.11 -0.01 0.00 0.01 -0.00 -0.00 8 1 -0.45 0.08 0.00 0.10 0.03 0.00 -0.00 -0.00 -0.00 9 1 -0.01 0.03 0.04 0.03 0.04 -0.07 0.39 -0.01 0.59 10 1 -0.01 0.03 -0.04 0.03 0.04 0.07 0.39 -0.01 -0.59 22 23 24 A" A' A' Frequencies -- 3146.4456 3193.7312 3280.2530 Red. masses -- 1.1073 1.0603 1.1182 Frc consts -- 6.4588 6.3722 7.0891 IR Inten -- 1.2173 0.1883 1.4732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.01 0.07 0.00 -0.10 -0.02 -0.00 7 1 0.00 -0.00 -0.00 0.67 -0.25 -0.00 0.64 -0.26 0.00 8 1 -0.00 -0.00 0.00 -0.53 -0.44 -0.00 0.54 0.47 0.00 9 1 0.41 -0.01 0.57 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 10 1 -0.41 0.01 0.57 -0.00 0.00 0.01 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 84.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 148.599883 652.827839 789.911848 X -0.025485 0.999675 0.000000 Y 0.999675 0.025485 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58287 0.13267 0.10965 Rotational constants (GHZ): 12.14497 2.76450 2.28474 Zero-point vibrational energy 191505.8 (Joules/Mol) 45.77100 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 197.48 457.32 663.76 738.81 756.72 (Kelvin) 974.80 1062.71 1182.42 1236.82 1308.17 1431.76 1432.91 1492.06 1615.67 1760.48 1841.11 2076.33 2122.54 2571.64 2846.28 4454.27 4527.03 4595.07 4719.55 Zero-point correction= 0.072941 (Hartree/Particle) Thermal correction to Energy= 0.078090 Thermal correction to Enthalpy= 0.079034 Thermal correction to Gibbs Free Energy= 0.044491 Sum of electronic and zero-point Energies= -305.164880 Sum of electronic and thermal Energies= -305.159731 Sum of electronic and thermal Enthalpies= -305.158787 Sum of electronic and thermal Free Energies= -305.193329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.002 18.481 72.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.199 Rotational 0.889 2.981 25.841 Vibrational 47.225 12.519 7.661 Vibration 1 0.614 1.916 2.842 Vibration 2 0.704 1.639 1.321 Vibration 3 0.819 1.336 0.762 Vibration 4 0.869 1.220 0.625 Vibration 5 0.881 1.193 0.596 Q Log10(Q) Ln(Q) Total Bot 0.343082D-20 -20.464601 -47.121486 Total V=0 0.121835D+14 13.085773 30.131106 Vib (Bot) 0.114372D-32 -32.941682 -75.851025 Vib (Bot) 1 0.148254D+01 0.171007 0.393758 Vib (Bot) 2 0.592168D+00 -0.227555 -0.523965 Vib (Bot) 3 0.368274D+00 -0.433829 -0.998928 Vib (Bot) 4 0.316208D+00 -0.500028 -1.151356 Vib (Bot) 5 0.305223D+00 -0.515383 -1.186712 Vib (V=0) 0.406156D+01 0.608693 1.401568 Vib (V=0) 1 0.206459D+01 0.314833 0.724930 Vib (V=0) 2 0.127502D+01 0.105518 0.242965 Vib (V=0) 3 0.112099D+01 0.049601 0.114210 Vib (V=0) 4 0.109160D+01 0.038062 0.087642 Vib (V=0) 5 0.108580D+01 0.035750 0.082317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302717D+08 7.481037 17.225723 Rotational 0.990931D+05 4.996043 11.503815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433974 -0.000000000 -0.000225855 2 6 -0.000424947 0.000000000 0.000094869 3 8 0.000030233 -0.000000000 -0.000020911 4 8 0.000353929 -0.000000000 0.000138911 5 6 -0.000261704 0.000000000 -0.000230134 6 6 0.000010553 -0.000000000 0.000051038 7 1 0.000021227 -0.000000000 -0.000008959 8 1 0.000014228 -0.000000000 0.000044587 9 1 -0.000088747 -0.000001624 0.000078227 10 1 -0.000088747 0.000001624 0.000078227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433974 RMS 0.000155962 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000286350 RMS 0.000066881 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 --- 0.00467 0.00936 0.02066 0.03106 0.03478 Eigenvalues --- 0.05288 0.05534 0.05674 0.07518 0.09409 Eigenvalues --- 0.10327 0.13096 0.18619 0.19518 0.22666 Eigenvalues --- 0.25974 0.32648 0.34136 0.34203 0.35370 Eigenvalues --- 0.36903 0.37190 0.66048 0.96827 Angle between quadratic step and forces= 33.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044119 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 7.90D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89578 0.00008 0.00000 0.00047 0.00047 2.89625 R2 2.85295 0.00015 0.00000 0.00085 0.00085 2.85380 R3 2.06750 -0.00007 0.00000 -0.00027 -0.00027 2.06723 R4 2.06750 -0.00007 0.00000 -0.00027 -0.00027 2.06723 R5 2.24892 0.00000 0.00000 0.00014 0.00014 2.24906 R6 2.64122 -0.00029 0.00000 -0.00160 -0.00160 2.63962 R7 2.67207 0.00014 0.00000 0.00076 0.00076 2.67282 R8 2.49860 -0.00009 0.00000 -0.00020 -0.00020 2.49840 R9 2.04914 -0.00002 0.00000 -0.00007 -0.00007 2.04907 R10 2.04821 -0.00004 0.00000 -0.00011 -0.00011 2.04810 A1 1.44460 -0.00006 0.00000 -0.00044 -0.00044 1.44416 A2 1.99762 -0.00000 0.00000 -0.00020 -0.00020 1.99742 A3 1.99762 -0.00000 0.00000 -0.00020 -0.00020 1.99742 A4 2.03682 -0.00001 0.00000 -0.00059 -0.00059 2.03623 A5 2.03682 -0.00001 0.00000 -0.00059 -0.00059 2.03623 A6 1.91407 0.00006 0.00000 0.00145 0.00145 1.91552 A7 2.43524 -0.00009 0.00000 -0.00079 -0.00079 2.43445 A8 1.61944 0.00009 0.00000 0.00059 0.00059 1.62003 A9 2.22850 -0.00000 0.00000 0.00020 0.00020 2.22870 A10 1.59413 0.00006 0.00000 0.00028 0.00028 1.59441 A11 1.62501 -0.00009 0.00000 -0.00043 -0.00043 1.62459 A12 2.44698 0.00009 0.00000 0.00081 0.00081 2.44779 A13 2.21119 0.00000 0.00000 -0.00038 -0.00038 2.21081 A14 2.11500 0.00001 0.00000 0.00004 0.00004 2.11503 A15 2.09951 -0.00002 0.00000 -0.00015 -0.00015 2.09936 A16 2.06868 0.00001 0.00000 0.00012 0.00012 2.06880 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 -1.11533 -0.00004 0.00000 -0.00086 -0.00086 -1.11619 D4 2.02626 -0.00004 0.00000 -0.00086 -0.00086 2.02540 D5 1.11533 0.00004 0.00000 0.00086 0.00086 1.11619 D6 -2.02626 0.00004 0.00000 0.00086 0.00086 -2.02540 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 -1.98592 0.00003 0.00000 0.00049 0.00049 -1.98543 D10 1.15567 0.00003 0.00000 0.00049 0.00049 1.15616 D11 1.98592 -0.00003 0.00000 -0.00049 -0.00049 1.98543 D12 -1.15567 -0.00003 0.00000 -0.00049 -0.00049 -1.15616 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-6.949112D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.5097 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0941 -DE/DX = -0.0001 ! ! R4 R(1,10) 1.0941 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.1901 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3977 -DE/DX = -0.0003 ! ! R7 R(4,5) 1.414 -DE/DX = 0.0001 ! ! R8 R(5,6) 1.3222 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,5) 82.7697 -DE/DX = -0.0001 ! ! A2 A(2,1,9) 114.4554 -DE/DX = 0.0 ! ! A3 A(2,1,10) 114.4554 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.701 -DE/DX = 0.0 ! ! A5 A(5,1,10) 116.701 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.668 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 139.529 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 92.7872 -DE/DX = 0.0001 ! ! A9 A(3,2,4) 127.6838 -DE/DX = 0.0 ! ! A10 A(2,4,5) 91.3368 -DE/DX = 0.0001 ! ! A11 A(1,5,4) 93.1063 -DE/DX = -0.0001 ! ! A12 A(1,5,6) 140.2017 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 126.6919 -DE/DX = 0.0 ! ! A14 A(5,6,7) 121.1803 -DE/DX = 0.0 ! ! A15 A(5,6,8) 120.2931 -DE/DX = 0.0 ! ! A16 A(7,6,8) 118.5266 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -63.9038 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) 116.0962 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 63.9038 -DE/DX = 0.0 ! ! D6 D(10,1,2,4) -116.0962 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D9 D(9,1,5,4) -113.7849 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) 66.2151 -DE/DX = 0.0 ! ! D11 D(10,1,5,4) 113.7849 -DE/DX = 0.0 ! ! D12 D(10,1,5,6) -66.2151 -DE/DX = 0.0 ! ! D13 D(1,2,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(2,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(2,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(1,5,6,7) 180.0 -DE/DX = 0.0 ! ! D18 D(1,5,6,8) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D20 D(4,5,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.136459D+01 0.346844D+01 0.115695D+02 x -0.171891D+00 -0.436905D+00 -0.145736D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.135372D+01 -0.344081D+01 -0.114773D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.438925D+02 0.650420D+01 0.723690D+01 aniso 0.397579D+02 0.589151D+01 0.655519D+01 xx 0.580465D+02 0.860161D+01 0.957058D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.240083D+02 0.355767D+01 0.395844D+01 zx 0.145815D+02 0.216076D+01 0.240417D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.496227D+02 0.735333D+01 0.818169D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.06721795 -0.00000001 -0.03063645 6 -0.32350140 -0.00000001 -2.89993607 8 0.89200289 0.00000000 -4.79207387 8 -2.95480491 -0.00000004 -2.67124600 6 -2.78561013 -0.00000004 -0.00454222 6 -4.69058545 -0.00000006 1.61227018 1 -6.63386356 -0.00000008 0.96215694 1 -4.33388920 -0.00000006 3.62917845 1 1.00299206 -1.69015242 0.70574824 1 1.00299202 1.69015243 0.70574824 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.136459D+01 0.346844D+01 0.115695D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.136459D+01 0.346844D+01 0.115695D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.438925D+02 0.650420D+01 0.723690D+01 aniso 0.397579D+02 0.589151D+01 0.655519D+01 xx 0.542686D+02 0.804177D+01 0.894768D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.240083D+02 0.355767D+01 0.395844D+01 zx -0.151714D+02 -0.224818D+01 -0.250143D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.534007D+02 0.791317D+01 0.880459D+01 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C4H4O2\AVANAARTSEN\13-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C4H4O2\\0,1\C,0.0373290492,0.0000000035,0.0116023489\C,0.023478 5474,0.0000000047,1.5439205463\O,0.7876987315,-0.0000000033,2.45619784 91\O,-1.3731001326,0.0000000206,1.5992648841\C,-1.4620369633,0.0000000 206,0.1880682544\C,-2.5698506097,0.0000000326,-0.5337147477\H,-3.54666 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7,0.00027764,0.00435589,0.00220379,-0.00020833,0.00030622,-0.00035184, 0.00003350,-0.00007369,0.00003755,0.00009850,0.00000592,-0.00002241,0. 01044809,-0.02030917,-0.01179649,-0.09682012,0.24703061,0.04209395,-0. 09611721,-0.09183279,0.01166991,-0.03007917,-0.00402556,-0.00091273,0. 00421281,-0.00082111,0.00581839,0.00513066,-0.00348683,-0.00055536,0.0 0521007,-0.00185062,-0.00065278,-0.00038408,0.00062400,-0.00004523,-0. 00059842,-0.00012046,-0.00002272,0.00026264,-0.00005851,-0.00595058,0. 01179649,0.00754964,-0.05144285,0.10056622,0.09402224\\-0.00043397,0., 0.00022586,0.00042495,0.,-0.00009487,-0.00003023,0.,0.00002091,-0.0003 5393,0.,-0.00013891,0.00026170,0.,0.00023013,-0.00001055,0.,-0.0000510 4,-0.00002123,0.,0.00000896,-0.00001423,0.,-0.00004459,0.00008875,0.00 000162,-0.00007823,0.00008875,-0.00000162,-0.00007823\\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 2 minutes 14.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 14.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 13 15:36:58 2019.