Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262104/Gau-1105754.inp" -scrdir="/scratch/webmo-1704971/262104/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1105756. Copyright (c) 1988-2019, 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C4H6O2 syn vinyl acetate ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 7 B9 1 A8 2 D7 0 O 1 B10 7 A9 8 D8 0 H 3 B11 4 A10 5 D9 0 Variables: B1 1.36984 B2 1.38365 B3 1.3224 B4 1.08056 B5 1.08221 B6 1.50195 B7 1.08677 B8 1.09168 B9 1.09168 B10 1.20085 B11 1.08089 A1 118.13229 A2 120.07813 A3 119.50321 A4 121.85649 A5 110.23606 A6 109.45103 A7 109.88939 A8 109.88939 A9 126.10817 A10 125.33408 D1 0. D2 180. D3 0. D4 180. D5 180. D6 -58.98513 D7 58.98513 D8 0. D9 0. The following ModRedundant input section has been read: D 1 2 3 4 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3698 estimate D2E/DX2 ! ! R2 R(1,7) 1.502 estimate D2E/DX2 ! ! R3 R(1,11) 1.2009 estimate D2E/DX2 ! ! R4 R(2,3) 1.3836 estimate D2E/DX2 ! ! R5 R(3,4) 1.3224 estimate D2E/DX2 ! ! R6 R(3,12) 1.0809 estimate D2E/DX2 ! ! R7 R(4,5) 1.0806 estimate D2E/DX2 ! ! R8 R(4,6) 1.0822 estimate D2E/DX2 ! ! R9 R(7,8) 1.0868 estimate D2E/DX2 ! ! R10 R(7,9) 1.0917 estimate D2E/DX2 ! ! R11 R(7,10) 1.0917 estimate D2E/DX2 ! ! A1 A(2,1,7) 110.2361 estimate D2E/DX2 ! ! A2 A(2,1,11) 123.6558 estimate D2E/DX2 ! ! A3 A(7,1,11) 126.1082 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.1323 estimate D2E/DX2 ! ! A5 A(2,3,4) 120.0781 estimate D2E/DX2 ! ! A6 A(2,3,12) 114.5878 estimate D2E/DX2 ! ! A7 A(4,3,12) 125.3341 estimate D2E/DX2 ! ! A8 A(3,4,5) 119.5032 estimate D2E/DX2 ! ! A9 A(3,4,6) 121.8565 estimate D2E/DX2 ! ! A10 A(5,4,6) 118.6403 estimate D2E/DX2 ! ! A11 A(1,7,8) 109.451 estimate D2E/DX2 ! ! A12 A(1,7,9) 109.8894 estimate D2E/DX2 ! ! A13 A(1,7,10) 109.8894 estimate D2E/DX2 ! ! A14 A(8,7,9) 110.0953 estimate D2E/DX2 ! ! A15 A(8,7,10) 110.0953 estimate D2E/DX2 ! ! A16 A(9,7,10) 107.397 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(11,1,2,3) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,7,9) -58.9851 estimate D2E/DX2 ! ! D5 D(2,1,7,10) 58.9851 estimate D2E/DX2 ! ! D6 D(11,1,7,8) 0.0 estimate D2E/DX2 ! ! D7 D(11,1,7,9) 121.0149 estimate D2E/DX2 ! ! D8 D(11,1,7,10) -121.0149 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 Scan ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 0.0 estimate D2E/DX2 ! ! D13 D(12,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(12,3,4,6) 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 optimizations in scan= 61 Number of steps in this run= 51 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 8 0 0.000000 0.000000 1.369838 3 6 0 1.220187 0.000000 2.022241 4 6 0 2.344210 0.000000 1.325601 5 1 0 3.291953 0.000000 1.844630 6 1 0 2.345474 0.000000 0.243394 7 6 0 -1.409246 0.000000 -0.519509 8 1 0 -1.394356 0.000000 -1.606173 9 1 0 -1.940673 -0.879797 -0.151673 10 1 0 -1.940673 0.879797 -0.151673 11 8 0 0.999566 0.000000 -0.665514 12 1 0 1.153362 0.000000 3.101061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369838 0.000000 3 C 2.361846 1.383650 0.000000 4 C 2.693053 2.344627 1.322397 0.000000 5 H 3.773541 3.326016 2.079365 1.080559 0.000000 6 H 2.358069 2.601946 2.104891 1.082208 1.860048 7 C 1.501953 2.357033 3.657104 4.182447 5.262169 8 H 2.126974 3.286467 4.472273 4.751018 5.819754 9 H 2.136179 2.618253 3.935859 4.616991 5.669184 10 H 2.136179 2.618253 3.935859 4.616991 5.669184 11 O 1.200850 2.267551 2.696794 2.402624 3.399391 12 H 3.308598 2.080235 1.080888 2.137844 2.480361 6 7 8 9 10 6 H 0.000000 7 C 3.831441 0.000000 8 H 4.172197 1.086766 0.000000 9 H 4.393311 1.091678 1.785518 0.000000 10 H 4.393311 1.091678 1.785518 1.759594 0.000000 11 O 1.624063 2.413233 2.572101 3.111765 3.111765 12 H 3.096351 4.435706 5.352468 4.574645 4.574645 11 12 11 O 0.000000 12 H 3.769713 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 Full point group CS NOp 2 Rotational constants (GHZ): 8.4524734 2.9483157 2.2157675 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6406587119 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.55D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.546192538 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19074 -19.12708 -10.32032 -10.23158 -10.19075 Alpha occ. eigenvalues -- -10.14772 -1.13198 -1.04969 -0.79908 -0.74293 Alpha occ. eigenvalues -- -0.65892 -0.56043 -0.51753 -0.49368 -0.48752 Alpha occ. eigenvalues -- -0.45161 -0.42444 -0.41895 -0.41464 -0.37286 Alpha occ. eigenvalues -- -0.36680 -0.27270 -0.25888 Alpha virt. eigenvalues -- -0.02376 0.00119 0.01750 0.01839 0.03499 Alpha virt. eigenvalues -- 0.04532 0.04652 0.05436 0.07679 0.07939 Alpha virt. eigenvalues -- 0.08089 0.08784 0.10697 0.11595 0.12280 Alpha virt. eigenvalues -- 0.13804 0.15088 0.16201 0.16590 0.17902 Alpha virt. eigenvalues -- 0.18967 0.20556 0.21369 0.21978 0.23716 Alpha virt. eigenvalues -- 0.24755 0.26433 0.27524 0.29345 0.29874 Alpha virt. eigenvalues -- 0.30820 0.31873 0.32941 0.36172 0.36710 Alpha virt. eigenvalues -- 0.40265 0.41391 0.43288 0.46238 0.47748 Alpha virt. eigenvalues -- 0.50297 0.51685 0.52049 0.52415 0.55686 Alpha virt. eigenvalues -- 0.55807 0.57252 0.59915 0.60989 0.63716 Alpha virt. eigenvalues -- 0.67764 0.69336 0.69790 0.70412 0.71991 Alpha virt. eigenvalues -- 0.73254 0.76039 0.78112 0.80004 0.80377 Alpha virt. eigenvalues -- 0.81556 0.85849 0.86322 0.89743 0.93970 Alpha virt. eigenvalues -- 0.98937 1.03313 1.04414 1.07422 1.07769 Alpha virt. eigenvalues -- 1.10626 1.11364 1.12732 1.14456 1.17976 Alpha virt. eigenvalues -- 1.19161 1.20925 1.24883 1.31263 1.32832 Alpha virt. eigenvalues -- 1.38858 1.43112 1.44280 1.46970 1.48428 Alpha virt. eigenvalues -- 1.50848 1.53325 1.62105 1.65296 1.67783 Alpha virt. eigenvalues -- 1.70868 1.75719 1.83395 1.85338 1.86657 Alpha virt. eigenvalues -- 1.88916 1.94937 1.95907 2.01006 2.03983 Alpha virt. eigenvalues -- 2.15007 2.16684 2.22243 2.23021 2.28131 Alpha virt. eigenvalues -- 2.31456 2.34589 2.35604 2.40635 2.44205 Alpha virt. eigenvalues -- 2.53261 2.57324 2.59231 2.63761 2.65086 Alpha virt. eigenvalues -- 2.66760 2.73902 2.77110 2.81627 2.82121 Alpha virt. eigenvalues -- 2.83258 2.87382 2.89530 3.05235 3.06781 Alpha virt. eigenvalues -- 3.10151 3.15876 3.19733 3.23851 3.29523 Alpha virt. eigenvalues -- 3.31173 3.31640 3.36877 3.37138 3.39859 Alpha virt. eigenvalues -- 3.43236 3.47495 3.47822 3.52457 3.60160 Alpha virt. eigenvalues -- 3.62531 3.65343 3.66245 3.72248 3.74489 Alpha virt. eigenvalues -- 3.85805 3.96341 4.01068 4.18751 4.20573 Alpha virt. eigenvalues -- 4.26876 4.38852 4.80497 4.98045 5.04890 Alpha virt. eigenvalues -- 5.27584 5.40072 5.84075 6.10166 6.77644 Alpha virt. eigenvalues -- 6.88707 6.96469 6.99121 7.06272 7.09127 Alpha virt. eigenvalues -- 7.25864 7.27893 7.43996 7.49113 23.81416 Alpha virt. eigenvalues -- 23.97136 24.09960 24.17047 49.97033 50.01684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854199 0.281310 -0.053303 0.020140 0.003511 -0.002109 2 O 0.281310 8.268015 0.101039 -0.013054 0.009398 -0.007456 3 C -0.053303 0.101039 4.922773 0.576650 -0.048942 -0.024885 4 C 0.020140 -0.013054 0.576650 5.017196 0.380190 0.450677 5 H 0.003511 0.009398 -0.048942 0.380190 0.608228 -0.038650 6 H -0.002109 -0.007456 -0.024885 0.450677 -0.038650 0.498275 7 C 0.006868 -0.136915 -0.050973 -0.009812 0.001308 0.004972 8 H -0.094978 0.007220 -0.000570 -0.000569 -0.000005 0.000113 9 H -0.013230 0.000244 0.000827 0.000764 -0.000006 0.000057 10 H -0.013230 0.000244 0.000827 0.000764 -0.000006 0.000057 11 O 0.398845 -0.066747 -0.041743 -0.116734 0.012843 -0.049893 12 H 0.007000 -0.052001 0.431019 -0.045899 -0.009275 0.005986 7 8 9 10 11 12 1 C 0.006868 -0.094978 -0.013230 -0.013230 0.398845 0.007000 2 O -0.136915 0.007220 0.000244 0.000244 -0.066747 -0.052001 3 C -0.050973 -0.000570 0.000827 0.000827 -0.041743 0.431019 4 C -0.009812 -0.000569 0.000764 0.000764 -0.116734 -0.045899 5 H 0.001308 -0.000005 -0.000006 -0.000006 0.012843 -0.009275 6 H 0.004972 0.000113 0.000057 0.000057 -0.049893 0.005986 7 C 5.427532 0.472856 0.379057 0.379057 0.037421 0.001714 8 H 0.472856 0.513112 -0.024329 -0.024329 0.001291 0.000016 9 H 0.379057 -0.024329 0.536116 -0.025689 0.000582 0.000025 10 H 0.379057 -0.024329 -0.025689 0.536116 0.000582 0.000025 11 O 0.037421 0.001291 0.000582 0.000582 8.244956 -0.003738 12 H 0.001714 0.000016 0.000025 0.000025 -0.003738 0.560627 Mulliken charges: 1 1 C 0.604978 2 O -0.391297 3 C 0.187282 4 C -0.260314 5 H 0.081404 6 H 0.162857 7 C -0.513084 8 H 0.150173 9 H 0.145583 10 H 0.145583 11 O -0.417665 12 H 0.104501 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.604978 2 O -0.391297 3 C 0.291783 4 C -0.016053 7 C -0.071746 11 O -0.417665 Electronic spatial extent (au): = 655.5831 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7359 Y= 0.0000 Z= 0.6852 Tot= 1.8662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9222 YY= -36.7919 ZZ= -34.5146 XY= -0.0000 XZ= 3.0805 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4874 YY= -1.3823 ZZ= 0.8950 XY= -0.0000 XZ= 3.0805 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.2811 YYY= 0.0000 ZZZ= -51.0251 XYY= -23.0582 XXY= 0.0000 XXZ= -19.4404 XZZ= -15.0762 YZZ= -0.0000 YYZ= -23.6862 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.2312 YYYY= -45.5514 ZZZZ= -323.1607 XXXY= -0.0000 XXXZ= -112.0277 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -97.4124 ZZZY= 0.0000 XXYY= -92.4601 XXZZ= -137.0549 YYZZ= -76.3986 XXYZ= 0.0000 YYXZ= -46.0185 ZZXY= 0.0000 N-N= 2.346406587119D+02 E-N=-1.186761610214D+03 KE= 3.055932602290D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009887584 0.000000000 0.007683978 2 8 -0.009089500 0.000000000 -0.000836906 3 6 0.009998849 -0.000000000 -0.015329471 4 6 0.033958451 0.000000000 0.016633659 5 1 0.000346668 -0.000000000 0.007112386 6 1 0.013300181 0.000000000 0.020658158 7 6 -0.000766269 -0.000000000 -0.000017161 8 1 -0.000017066 0.000000000 -0.000075144 9 1 -0.000079368 -0.000042024 -0.000143153 10 1 -0.000079368 0.000042024 -0.000143153 11 8 -0.031034055 0.000000000 -0.034473605 12 1 -0.006650940 0.000000000 -0.001069588 ------------------------------------------------------------------- Cartesian Forces: Max 0.034473605 RMS 0.011615225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.212079838 RMS 0.045690984 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 1 out of 61 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 0.01063 0.02091 0.02577 0.03115 Eigenvalues --- 0.03115 0.07426 0.07510 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.25000 0.25000 0.25000 0.32173 0.34619 Eigenvalues --- 0.34619 0.35189 0.35729 0.35887 0.35927 Eigenvalues --- 0.48441 0.51008 0.61338 1.043971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.94007663D-01 EMin= 7.40108185D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.24688812 RMS(Int)= 0.01741155 Iteration 2 RMS(Cart)= 0.05897331 RMS(Int)= 0.00096321 Iteration 3 RMS(Cart)= 0.00192276 RMS(Int)= 0.00000039 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58862 0.02717 0.00000 0.01738 0.01738 2.60599 R2 2.83828 0.00102 0.00000 0.00089 0.00089 2.83917 R3 2.26928 -0.00673 0.00000 -0.00245 -0.00245 2.26683 R4 2.61472 0.05814 0.00000 0.03859 0.03859 2.65331 R5 2.49897 0.01707 0.00000 0.00952 0.00952 2.50849 R6 2.04258 -0.00066 0.00000 -0.00053 -0.00053 2.04205 R7 2.04196 0.00372 0.00000 0.00303 0.00303 2.04499 R8 2.04508 -0.02064 0.00000 -0.01686 -0.01686 2.02821 R9 2.05369 0.00007 0.00000 0.00006 0.00006 2.05375 R10 2.06297 0.00002 0.00000 0.00002 0.00002 2.06299 R11 2.06297 0.00002 0.00000 0.00002 0.00002 2.06299 A1 1.92398 -0.03442 0.00000 -0.03491 -0.03491 1.88907 A2 2.15820 0.06929 0.00000 0.07027 0.07027 2.22847 A3 2.20100 -0.03486 0.00000 -0.03536 -0.03536 2.16564 A4 2.06180 0.21208 0.00000 0.21510 0.21510 2.27690 A5 2.09576 0.13565 0.00000 0.14756 0.14756 2.24331 A6 1.99993 -0.07467 0.00000 -0.08249 -0.08249 1.91745 A7 2.18749 -0.06098 0.00000 -0.06507 -0.06507 2.12242 A8 2.08572 -0.01735 0.00000 -0.02207 -0.02207 2.06366 A9 2.12680 0.02230 0.00000 0.02837 0.02837 2.15516 A10 2.07066 -0.00495 0.00000 -0.00630 -0.00630 2.06437 A11 1.91028 -0.00008 0.00000 -0.00012 -0.00012 1.91016 A12 1.91793 0.00018 0.00000 0.00023 0.00023 1.91817 A13 1.91793 0.00018 0.00000 0.00023 0.00023 1.91817 A14 1.92153 -0.00011 0.00000 -0.00017 -0.00017 1.92136 A15 1.92153 -0.00011 0.00000 -0.00017 -0.00017 1.92136 A16 1.87443 -0.00004 0.00000 -0.00001 -0.00001 1.87442 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -1.02948 -0.00008 0.00000 -0.00013 -0.00013 -1.02962 D5 1.02948 0.00008 0.00000 0.00013 0.00013 1.02962 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 2.11211 -0.00008 0.00000 -0.00013 -0.00013 2.11197 D8 -2.11211 0.00008 0.00000 0.00013 0.00013 -2.11197 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.212080 0.000450 NO RMS Force 0.046259 0.000300 NO Maximum Displacement 0.919811 0.001800 NO RMS Displacement 0.297813 0.001200 NO Predicted change in Energy=-7.642585D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059891 -0.000000 -0.214612 2 8 0 0.115986 -0.000000 1.153159 3 6 0 1.291810 -0.000000 1.920529 4 6 0 2.551834 -0.000000 1.502884 5 1 0 3.337807 0.000000 2.246739 6 1 0 2.832217 0.000000 0.466869 7 6 0 -1.535166 -0.000000 -0.498930 8 1 0 -1.696473 0.000000 -1.573691 9 1 0 -2.000157 -0.879802 -0.050025 10 1 0 -2.000157 0.879802 -0.050025 11 8 0 0.788185 -0.000000 -1.062964 12 1 0 1.043809 0.000000 2.972290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379033 0.000000 3 C 2.527038 1.404072 0.000000 4 C 3.125843 2.460825 1.327437 0.000000 5 H 4.195545 3.402359 2.071839 1.082162 0.000000 6 H 2.971313 2.801589 2.118013 1.073285 1.850286 7 C 1.502422 2.335744 3.720964 4.550915 5.593260 8 H 2.127322 3.274251 4.597761 5.245324 6.319783 9 H 2.136767 2.588391 3.936265 4.889396 5.877332 10 H 2.136767 2.588391 3.936265 4.889396 5.877332 11 O 1.199555 2.315826 3.025701 3.113524 4.177883 12 H 3.372610 2.042080 1.080605 2.105539 2.406003 6 7 8 9 10 6 H 0.000000 7 C 4.472896 0.000000 8 H 4.967184 1.086798 0.000000 9 H 4.938934 1.091689 1.785450 0.000000 10 H 4.938934 1.091689 1.785450 1.759605 0.000000 11 O 2.553127 2.390835 2.536606 3.094341 3.094341 12 H 3.078236 4.324405 5.308021 4.378832 4.378832 11 12 11 O 0.000000 12 H 4.043342 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 Full point group CS NOp 2 Rotational constants (GHZ): 8.3858888 2.4824692 1.9383668 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2250628006 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.54D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.035952 -0.000000 -0.176261 Rot= 0.999913 0.000000 -0.013182 0.000000 Ang= -1.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.565681503 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001596555 0.000000000 0.001888826 2 8 0.003389459 -0.000000000 0.008359695 3 6 0.001547300 0.000000000 -0.017574504 4 6 -0.004858054 0.000000000 0.001158925 5 1 -0.000800899 -0.000000000 0.000653615 6 1 -0.000015355 -0.000000000 -0.004688904 7 6 -0.002759978 -0.000000000 0.001347300 8 1 0.000301605 -0.000000000 0.000008922 9 1 -0.000309779 0.000172833 -0.000107065 10 1 -0.000309779 -0.000172833 -0.000107065 11 8 0.007361161 -0.000000000 0.009964689 12 1 -0.005142236 -0.000000000 -0.000904433 ------------------------------------------------------------------- Cartesian Forces: Max 0.017574504 RMS 0.004207421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035122662 RMS 0.007643693 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-02 DEPred=-7.64D-02 R= 2.55D-01 Trust test= 2.55D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01101 0.02091 0.02571 0.03115 Eigenvalues --- 0.03115 0.07426 0.07507 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16061 0.22781 Eigenvalues --- 0.24987 0.25000 0.32170 0.34619 0.34619 Eigenvalues --- 0.35189 0.35643 0.35887 0.35925 0.46518 Eigenvalues --- 0.50681 0.61143 1.04331 1.146221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.34011502D-04 EMin= 7.40108185D-03 Quartic linear search produced a step of -0.35805. Iteration 1 RMS(Cart)= 0.09694776 RMS(Int)= 0.00248455 Iteration 2 RMS(Cart)= 0.00476473 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60599 -0.01364 -0.00622 -0.00702 -0.01324 2.59276 R2 2.83917 0.00281 -0.00032 0.00599 0.00567 2.84484 R3 2.26683 -0.00184 0.00088 -0.00283 -0.00196 2.26487 R4 2.65331 -0.01943 -0.01382 -0.00368 -0.01749 2.63582 R5 2.50849 -0.00448 -0.00341 0.00122 -0.00219 2.50630 R6 2.04205 0.00030 0.00019 0.00027 0.00046 2.04251 R7 2.04499 -0.00013 -0.00108 0.00125 0.00016 2.04515 R8 2.02821 0.00452 0.00604 -0.00013 0.00591 2.03412 R9 2.05375 -0.00005 -0.00002 -0.00007 -0.00009 2.05366 R10 2.06299 -0.00005 -0.00001 -0.00008 -0.00009 2.06290 R11 2.06299 -0.00005 -0.00001 -0.00008 -0.00009 2.06290 A1 1.88907 0.00691 0.01250 0.00534 0.01785 1.90691 A2 2.22847 -0.01734 -0.02516 -0.01955 -0.04471 2.18376 A3 2.16564 0.01043 0.01266 0.01420 0.02686 2.19251 A4 2.27690 -0.03512 -0.07702 -0.01387 -0.09089 2.18601 A5 2.24331 -0.00429 -0.05283 0.03068 -0.02215 2.22116 A6 1.91745 -0.00318 0.02953 -0.03748 -0.00794 1.90950 A7 2.12242 0.00746 0.02330 0.00680 0.03010 2.15252 A8 2.06366 -0.00056 0.00790 -0.00447 0.00343 2.06709 A9 2.15516 -0.00098 -0.01016 -0.00103 -0.01118 2.14398 A10 2.06437 0.00154 0.00225 0.00550 0.00775 2.07212 A11 1.91016 -0.00064 0.00004 -0.00278 -0.00273 1.90743 A12 1.91817 0.00055 -0.00008 0.00231 0.00223 1.92040 A13 1.91817 0.00055 -0.00008 0.00231 0.00223 1.92040 A14 1.92136 -0.00003 0.00006 -0.00034 -0.00028 1.92108 A15 1.92136 -0.00003 0.00006 -0.00034 -0.00028 1.92108 A16 1.87442 -0.00038 0.00000 -0.00110 -0.00110 1.87332 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -1.02962 -0.00010 0.00005 -0.00072 -0.00068 -1.03030 D5 1.02962 0.00010 -0.00005 0.00072 0.00068 1.03030 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 2.11197 -0.00010 0.00005 -0.00072 -0.00068 2.11130 D8 -2.11197 0.00010 -0.00005 0.00072 0.00068 -2.11130 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.035123 0.000450 NO RMS Force 0.007739 0.000300 NO Maximum Displacement 0.305424 0.001800 NO RMS Displacement 0.099852 0.001200 NO Predicted change in Energy=-1.376618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046135 0.000000 -0.131800 2 8 0 0.069303 -0.000000 1.235363 3 6 0 1.272068 0.000000 1.941664 4 6 0 2.499030 0.000000 1.438099 5 1 0 3.337108 -0.000000 2.122853 6 1 0 2.695689 -0.000000 0.379804 7 6 0 -1.504055 -0.000000 -0.506992 8 1 0 -1.596047 0.000000 -1.589842 9 1 0 -1.997693 -0.879409 -0.089092 10 1 0 -1.997693 0.879409 -0.089092 11 8 0 0.872699 0.000000 -0.901340 12 1 0 1.065531 0.000000 3.002598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372027 0.000000 3 C 2.457013 1.394814 0.000000 4 C 2.990392 2.438171 1.326278 0.000000 5 H 4.065684 3.386176 2.072973 1.082248 0.000000 6 H 2.789146 2.762225 2.113315 1.076412 1.857320 7 C 1.505424 2.347606 3.701726 4.450626 5.509350 8 H 2.127937 3.279508 4.549464 5.092945 6.174150 9 H 2.140973 2.607684 3.948249 4.829720 5.841760 10 H 2.140973 2.607684 3.948249 4.829720 5.841760 11 O 1.198519 2.282749 2.870918 2.849198 3.901161 12 H 3.325695 2.028692 1.080850 2.121927 2.435983 6 7 8 9 10 6 H 0.000000 7 C 4.292349 0.000000 8 H 4.722129 1.086750 0.000000 9 H 4.798027 1.091640 1.785197 0.000000 10 H 4.798027 1.091640 1.785197 1.758817 0.000000 11 O 2.228144 2.409247 2.562956 3.110025 3.110025 12 H 3.088116 4.349711 5.307965 4.440186 4.440186 11 12 11 O 0.000000 12 H 3.908697 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4794523 2.6257472 2.0300150 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9324040867 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.25D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.011843 0.000000 0.069514 Rot= 0.999993 -0.000000 0.003840 -0.000000 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568694367 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599083 -0.000000001 0.005271402 2 8 -0.000380209 0.000000000 0.004672245 3 6 0.000907555 0.000000000 -0.011942090 4 6 0.000989780 -0.000000001 0.001992226 5 1 -0.000878691 0.000000000 0.001213993 6 1 0.000474165 0.000000000 0.000253553 7 6 -0.000095204 0.000000000 0.000237097 8 1 0.000003590 -0.000000000 -0.000107007 9 1 0.000144545 -0.000033519 -0.000082892 10 1 0.000144545 0.000033519 -0.000082892 11 8 0.001422740 0.000000000 -0.001150893 12 1 -0.002133733 -0.000000000 -0.000274742 ------------------------------------------------------------------- Cartesian Forces: Max 0.011942090 RMS 0.002410356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009911848 RMS 0.002297131 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 1 out of 61 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= -3.01D-03 DEPred=-1.38D-03 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4901D-01 Trust test= 2.19D+00 RLast= 1.16D-01 DXMaxT set to 3.49D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01075 0.02091 0.02584 0.03115 Eigenvalues --- 0.03115 0.07435 0.07486 0.15912 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.16255 0.22346 Eigenvalues --- 0.25000 0.25709 0.32241 0.34617 0.34619 Eigenvalues --- 0.34828 0.35191 0.35887 0.35927 0.38617 Eigenvalues --- 0.50272 0.53846 0.61908 1.047321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.11125235D-04 EMin= 7.40108185D-03 Quartic linear search produced a step of 0.00783. Iteration 1 RMS(Cart)= 0.02097893 RMS(Int)= 0.00025710 Iteration 2 RMS(Cart)= 0.00035105 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59276 -0.00416 -0.00010 -0.00836 -0.00847 2.58429 R2 2.84484 -0.00018 0.00004 -0.00087 -0.00083 2.84401 R3 2.26487 0.00183 -0.00002 0.00194 0.00192 2.26679 R4 2.63582 -0.00499 -0.00014 -0.01103 -0.01117 2.62465 R5 2.50630 -0.00077 -0.00002 -0.00143 -0.00145 2.50485 R6 2.04251 0.00014 0.00000 0.00040 0.00040 2.04291 R7 2.04515 0.00009 0.00000 0.00013 0.00013 2.04529 R8 2.03412 -0.00016 0.00005 -0.00009 -0.00005 2.03408 R9 2.05366 0.00011 -0.00000 0.00031 0.00031 2.05397 R10 2.06290 -0.00007 -0.00000 -0.00021 -0.00021 2.06269 R11 2.06290 -0.00007 -0.00000 -0.00021 -0.00021 2.06269 A1 1.90691 0.00015 0.00014 0.00163 0.00177 1.90868 A2 2.18376 -0.00011 -0.00035 -0.00211 -0.00246 2.18130 A3 2.19251 -0.00004 0.00021 0.00048 0.00069 2.19320 A4 2.18601 -0.00200 -0.00071 -0.01544 -0.01615 2.16986 A5 2.22116 0.00991 -0.00017 0.03892 0.03875 2.25991 A6 1.90950 -0.00715 -0.00006 -0.03201 -0.03208 1.87743 A7 2.15252 -0.00276 0.00024 -0.00691 -0.00667 2.14585 A8 2.06709 -0.00239 0.00003 -0.01381 -0.01379 2.05330 A9 2.14398 0.00171 -0.00009 0.00934 0.00925 2.15323 A10 2.07212 0.00067 0.00006 0.00448 0.00454 2.07665 A11 1.90743 -0.00000 -0.00002 -0.00010 -0.00012 1.90731 A12 1.92040 -0.00011 0.00002 -0.00072 -0.00071 1.91969 A13 1.92040 -0.00011 0.00002 -0.00072 -0.00071 1.91969 A14 1.92108 0.00002 -0.00000 -0.00005 -0.00005 1.92103 A15 1.92108 0.00002 -0.00000 -0.00005 -0.00005 1.92103 A16 1.87332 0.00018 -0.00001 0.00165 0.00165 1.87497 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -1.03030 -0.00005 -0.00001 -0.00057 -0.00058 -1.03088 D5 1.03030 0.00005 0.00001 0.00057 0.00058 1.03088 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.11130 -0.00005 -0.00001 -0.00057 -0.00058 2.11072 D8 -2.11130 0.00005 0.00001 0.00057 0.00058 -2.11072 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.009912 0.000450 NO RMS Force 0.002326 0.000300 NO Maximum Displacement 0.083627 0.001800 NO RMS Displacement 0.020896 0.001200 NO Predicted change in Energy=-4.082980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052767 -0.000000 -0.128121 2 8 0 0.065510 -0.000000 1.234301 3 6 0 1.275995 -0.000000 1.915317 4 6 0 2.512178 -0.000000 1.436956 5 1 0 3.326534 0.000000 2.149865 6 1 0 2.739943 0.000000 0.384943 7 6 0 -1.510486 0.000000 -0.502336 8 1 0 -1.603008 0.000000 -1.585307 9 1 0 -2.003031 -0.879852 -0.084367 10 1 0 -2.003031 0.879852 -0.084367 11 8 0 0.866923 -0.000000 -0.898223 12 1 0 1.055045 0.000000 2.973560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367546 0.000000 3 C 2.437467 1.388905 0.000000 4 C 3.004731 2.455047 1.325511 0.000000 5 H 4.075401 3.387113 2.063910 1.082319 0.000000 6 H 2.839447 2.806065 2.117827 1.076387 1.859849 7 C 1.504985 2.345138 3.689109 4.465722 5.516423 8 H 2.127590 3.276300 4.532442 5.105765 6.184812 9 H 2.139996 2.606125 3.940163 4.845170 5.845528 10 H 2.139996 2.606125 3.940163 4.845170 5.845528 11 O 1.199536 2.278140 2.843123 2.856558 3.916698 12 H 3.293581 2.001051 1.081063 2.117637 2.416223 6 7 8 9 10 6 H 0.000000 7 C 4.342051 0.000000 8 H 4.768974 1.086916 0.000000 9 H 4.846668 1.091531 1.785211 0.000000 10 H 4.846668 1.091531 1.785211 1.759704 0.000000 11 O 2.270400 2.410145 2.563717 3.110167 3.110167 12 H 3.088660 4.320163 5.277170 4.413263 4.413263 11 12 11 O 0.000000 12 H 3.876351 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5437472 2.6203815 2.0304843 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0958421748 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.27D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.004106 -0.000000 -0.001206 Rot= 0.999999 0.000000 -0.001162 0.000000 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569165077 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001018318 0.000000003 0.001281312 2 8 0.000999858 -0.000000001 0.000647397 3 6 -0.000839455 0.000000000 -0.002379032 4 6 -0.000124071 0.000000001 -0.000217042 5 1 -0.000520330 -0.000000001 0.000532077 6 1 0.000324918 -0.000000001 0.000016198 7 6 -0.000014665 -0.000000001 -0.000430978 8 1 -0.000092592 -0.000000000 0.000016655 9 1 -0.000010981 -0.000033295 -0.000026363 10 1 -0.000010980 0.000033295 -0.000026363 11 8 0.000790637 -0.000000001 -0.000116531 12 1 0.000515979 -0.000000000 0.000702669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379032 RMS 0.000595855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001326245 RMS 0.000538267 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 1 out of 61 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= -4.71D-04 DEPred=-4.08D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 5.8696D-01 1.7363D-01 Trust test= 1.15D+00 RLast= 5.79D-02 DXMaxT set to 3.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01074 0.02091 0.02588 0.03115 Eigenvalues --- 0.03115 0.07441 0.07491 0.14145 0.15946 Eigenvalues --- 0.16000 0.16000 0.16028 0.17034 0.20525 Eigenvalues --- 0.25582 0.26354 0.32430 0.34619 0.34620 Eigenvalues --- 0.35135 0.35193 0.35924 0.35960 0.39191 Eigenvalues --- 0.50004 0.52131 0.61412 1.049861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.37852684D-05 EMin= 7.40108185D-03 Quartic linear search produced a step of 0.18525. Iteration 1 RMS(Cart)= 0.00674722 RMS(Int)= 0.00002943 Iteration 2 RMS(Cart)= 0.00003911 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58429 -0.00067 -0.00157 -0.00048 -0.00205 2.58223 R2 2.84401 0.00024 -0.00015 0.00100 0.00084 2.84485 R3 2.26679 0.00068 0.00036 0.00054 0.00089 2.26769 R4 2.62465 -0.00122 -0.00207 -0.00159 -0.00366 2.62099 R5 2.50485 -0.00042 -0.00027 -0.00062 -0.00089 2.50396 R6 2.04291 0.00058 0.00007 0.00190 0.00197 2.04488 R7 2.04529 -0.00004 0.00002 -0.00016 -0.00013 2.04515 R8 2.03408 0.00005 -0.00001 0.00020 0.00019 2.03426 R9 2.05397 -0.00001 0.00006 -0.00007 -0.00001 2.05396 R10 2.06269 0.00002 -0.00004 0.00010 0.00006 2.06276 R11 2.06269 0.00002 -0.00004 0.00010 0.00006 2.06276 A1 1.90868 0.00102 0.00033 0.00477 0.00510 1.91378 A2 2.18130 -0.00099 -0.00046 -0.00457 -0.00503 2.17627 A3 2.19320 -0.00004 0.00013 -0.00020 -0.00007 2.19313 A4 2.16986 -0.00093 -0.00299 -0.00297 -0.00597 2.16389 A5 2.25991 0.00133 0.00718 0.00177 0.00895 2.26885 A6 1.87743 0.00000 -0.00594 0.00580 -0.00014 1.87729 A7 2.14585 -0.00133 -0.00124 -0.00757 -0.00880 2.13704 A8 2.05330 -0.00123 -0.00255 -0.00732 -0.00987 2.04343 A9 2.15323 0.00094 0.00171 0.00570 0.00742 2.16065 A10 2.07665 0.00029 0.00084 0.00162 0.00246 2.07911 A11 1.90731 0.00013 -0.00002 0.00095 0.00093 1.90824 A12 1.91969 -0.00001 -0.00013 0.00005 -0.00008 1.91961 A13 1.91969 -0.00001 -0.00013 0.00005 -0.00008 1.91961 A14 1.92103 -0.00007 -0.00001 -0.00050 -0.00051 1.92052 A15 1.92103 -0.00007 -0.00001 -0.00050 -0.00051 1.92052 A16 1.87497 0.00001 0.00030 -0.00008 0.00023 1.87519 D1 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -1.03088 -0.00000 -0.00011 0.00002 -0.00009 -1.03096 D5 1.03088 0.00000 0.00011 -0.00002 0.00009 1.03096 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D7 2.11072 -0.00000 -0.00011 0.00002 -0.00009 2.11063 D8 -2.11072 0.00000 0.00011 -0.00002 0.00009 -2.11063 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.021290 0.001800 NO RMS Displacement 0.006740 0.001200 NO Predicted change in Energy=-3.382911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056275 0.000000 -0.123256 2 8 0 0.063503 0.000000 1.237944 3 6 0 1.277123 0.000000 1.909364 4 6 0 2.513730 -0.000000 1.433406 5 1 0 3.319650 -0.000000 2.155732 6 1 0 2.751209 -0.000000 0.383442 7 6 0 -1.512945 -0.000000 -0.503306 8 1 0 -1.602221 -0.000000 -1.586543 9 1 0 -2.007046 -0.879952 -0.087301 10 1 0 -2.007046 0.879952 -0.087301 11 8 0 0.866743 0.000000 -0.890107 12 1 0 1.063378 -0.000000 2.970149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366460 0.000000 3 C 2.430945 1.386967 0.000000 4 C 3.004683 2.458010 1.325040 0.000000 5 H 4.073163 3.383020 2.057331 1.082249 0.000000 6 H 2.852842 2.820272 2.121642 1.076485 1.861219 7 C 1.505432 2.348860 3.688558 4.468217 5.515837 8 H 2.128652 3.279080 4.529016 5.105011 6.182995 9 H 2.140354 2.611085 3.942937 4.850183 5.846298 10 H 2.140354 2.611085 3.942937 4.850183 5.846298 11 O 1.200009 2.274597 2.829390 2.848030 3.910739 12 H 3.289799 2.000071 1.082105 2.113078 2.398758 6 7 8 9 10 6 H 0.000000 7 C 4.355379 0.000000 8 H 4.778409 1.086909 0.000000 9 H 4.861780 1.091565 1.784917 0.000000 10 H 4.861780 1.091565 1.784917 1.759904 0.000000 11 O 2.274453 2.410919 2.565308 3.110865 3.110865 12 H 3.088661 4.324619 5.279097 4.421518 4.421518 11 12 11 O 0.000000 12 H 3.865260 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5788076 2.6203959 2.0324729 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1889528112 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.26D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.001827 0.000000 0.002742 Rot= 1.000000 -0.000000 -0.000280 0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569201327 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179570 -0.000000017 0.000036291 2 8 0.000173996 0.000000005 0.000112639 3 6 -0.001006579 0.000000000 0.000181005 4 6 0.000295254 -0.000000002 -0.000493273 5 1 -0.000012444 0.000000001 0.000158684 6 1 0.000133280 0.000000001 0.000183700 7 6 0.000199221 0.000000005 0.000045429 8 1 0.000074090 0.000000001 0.000039711 9 1 -0.000020583 -0.000014659 0.000012414 10 1 -0.000020585 0.000014659 0.000012413 11 8 0.000009359 0.000000006 -0.000348172 12 1 0.000354561 0.000000000 0.000059159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006579 RMS 0.000225509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452504 RMS 0.000178396 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 1 out of 61 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= -3.63D-05 DEPred=-3.38D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.8696D-01 6.2091D-02 Trust test= 1.07D+00 RLast= 2.07D-02 DXMaxT set to 3.49D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00740 0.01072 0.02091 0.02585 0.03115 Eigenvalues --- 0.03115 0.07436 0.07485 0.11565 0.15937 Eigenvalues --- 0.16000 0.16022 0.16135 0.16663 0.22678 Eigenvalues --- 0.25415 0.27300 0.32921 0.34619 0.34620 Eigenvalues --- 0.35174 0.35229 0.35863 0.35962 0.39436 Eigenvalues --- 0.49757 0.52917 0.62863 1.049661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.13349335D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16901 -0.16901 Iteration 1 RMS(Cart)= 0.00205155 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58223 0.00019 -0.00035 0.00041 0.00007 2.58230 R2 2.84485 -0.00025 0.00014 -0.00084 -0.00070 2.84416 R3 2.26769 0.00023 0.00015 0.00011 0.00026 2.26795 R4 2.62099 -0.00016 -0.00062 -0.00031 -0.00093 2.62005 R5 2.50396 0.00044 -0.00015 0.00077 0.00062 2.50459 R6 2.04488 -0.00001 0.00033 -0.00026 0.00008 2.04496 R7 2.04515 0.00010 -0.00002 0.00029 0.00027 2.04542 R8 2.03426 -0.00015 0.00003 -0.00032 -0.00029 2.03397 R9 2.05396 -0.00005 -0.00000 -0.00014 -0.00014 2.05382 R10 2.06276 0.00003 0.00001 0.00007 0.00008 2.06284 R11 2.06276 0.00003 0.00001 0.00007 0.00008 2.06284 A1 1.91378 -0.00019 0.00086 -0.00120 -0.00034 1.91344 A2 2.17627 0.00039 -0.00085 0.00172 0.00087 2.17714 A3 2.19313 -0.00020 -0.00001 -0.00052 -0.00053 2.19260 A4 2.16389 0.00038 -0.00101 0.00143 0.00043 2.16432 A5 2.26885 0.00017 0.00151 -0.00038 0.00114 2.26999 A6 1.87729 0.00028 -0.00002 0.00188 0.00186 1.87915 A7 2.13704 -0.00045 -0.00149 -0.00151 -0.00299 2.13405 A8 2.04343 -0.00029 -0.00167 -0.00081 -0.00248 2.04095 A9 2.16065 0.00032 0.00125 0.00128 0.00253 2.16318 A10 2.07911 -0.00003 0.00042 -0.00047 -0.00005 2.07906 A11 1.90824 -0.00011 0.00016 -0.00092 -0.00076 1.90748 A12 1.91961 0.00003 -0.00001 0.00026 0.00025 1.91986 A13 1.91961 0.00003 -0.00001 0.00026 0.00025 1.91986 A14 1.92052 0.00003 -0.00009 0.00022 0.00013 1.92066 A15 1.92052 0.00003 -0.00009 0.00022 0.00013 1.92066 A16 1.87519 -0.00001 0.00004 -0.00002 0.00002 1.87521 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D3 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 -1.03096 -0.00001 -0.00001 -0.00015 -0.00016 -1.03113 D5 1.03096 0.00001 0.00001 0.00015 0.00016 1.03113 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D7 2.11063 -0.00001 -0.00001 -0.00015 -0.00016 2.11047 D8 -2.11063 0.00001 0.00001 0.00015 0.00016 -2.11047 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.008018 0.001800 NO RMS Displacement 0.002052 0.001200 NO Predicted change in Energy=-2.566813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056868 -0.000000 -0.124147 2 8 0 0.063557 -0.000000 1.237032 3 6 0 1.276775 0.000000 1.908157 4 6 0 2.514208 0.000000 1.433429 5 1 0 3.317651 0.000000 2.158720 6 1 0 2.755452 -0.000000 0.384483 7 6 0 -1.513488 0.000000 -0.502926 8 1 0 -1.602808 0.000000 -1.586084 9 1 0 -2.007473 -0.879994 -0.086753 10 1 0 -2.007473 0.879994 -0.086753 11 8 0 0.865228 -0.000000 -0.892323 12 1 0 1.065043 0.000000 2.969387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366495 0.000000 3 C 2.430815 1.386473 0.000000 4 C 3.006073 2.458508 1.325370 0.000000 5 H 4.074170 3.382106 2.056199 1.082390 0.000000 6 H 2.857945 2.823675 2.123220 1.076330 1.861178 7 C 1.505064 2.348302 3.687668 4.468983 5.515820 8 H 2.127720 3.278224 4.527882 5.105612 6.183403 9 H 2.140244 2.610739 3.942124 4.850870 5.845809 10 H 2.140244 2.610739 3.942124 4.850870 5.845809 11 O 1.200148 2.275264 2.830557 2.851009 3.914491 12 H 3.290689 2.001007 1.082146 2.111692 2.394039 6 7 8 9 10 6 H 0.000000 7 C 4.360200 0.000000 8 H 4.783050 1.086834 0.000000 9 H 4.866406 1.091609 1.784975 0.000000 10 H 4.866405 1.091609 1.784975 1.759987 0.000000 11 O 2.281047 2.410378 2.563690 3.110586 3.110586 12 H 3.088561 4.325018 5.279180 4.422074 4.422073 11 12 11 O 0.000000 12 H 3.866876 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5768482 2.6193392 2.0317295 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1666735135 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.26D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000810 -0.000000 -0.001069 Rot= 1.000000 0.000000 -0.000097 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569204058 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009759 0.000000067 -0.000152985 2 8 0.000164017 -0.000000018 0.000116902 3 6 -0.000373363 -0.000000003 0.000122694 4 6 0.000046946 0.000000002 -0.000136134 5 1 0.000031306 -0.000000000 0.000002713 6 1 0.000019169 -0.000000001 0.000025716 7 6 0.000045180 -0.000000021 0.000000023 8 1 -0.000004956 -0.000000002 -0.000008901 9 1 -0.000006018 0.000007125 0.000000835 10 1 -0.000006009 -0.000007125 0.000000838 11 8 -0.000008075 -0.000000024 0.000043528 12 1 0.000101563 0.000000000 -0.000015228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373363 RMS 0.000084344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185386 RMS 0.000060167 Search for a local minimum. Step number 6 out of a maximum of 51 on scan point 1 out of 61 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= -2.73D-06 DEPred=-2.57D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-03 DXNew= 5.8696D-01 1.6553D-02 Trust test= 1.06D+00 RLast= 5.52D-03 DXMaxT set to 3.49D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00740 0.01072 0.02091 0.02583 0.03115 Eigenvalues --- 0.03115 0.07440 0.07497 0.10396 0.15850 Eigenvalues --- 0.16000 0.16004 0.16072 0.16448 0.20999 Eigenvalues --- 0.25484 0.27802 0.33103 0.34619 0.34625 Eigenvalues --- 0.35204 0.35468 0.35922 0.36118 0.41477 Eigenvalues --- 0.50721 0.56462 0.61668 1.057161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.41276399D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17743 -0.18351 0.00609 Iteration 1 RMS(Cart)= 0.00053250 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58230 0.00011 0.00002 0.00021 0.00024 2.58254 R2 2.84416 -0.00002 -0.00013 0.00001 -0.00012 2.84404 R3 2.26795 -0.00003 0.00004 -0.00006 -0.00002 2.26793 R4 2.62005 -0.00015 -0.00014 -0.00024 -0.00038 2.61968 R5 2.50459 0.00013 0.00012 0.00015 0.00027 2.50485 R6 2.04496 -0.00004 0.00000 -0.00009 -0.00009 2.04487 R7 2.04542 0.00002 0.00005 0.00005 0.00009 2.04551 R8 2.03397 -0.00002 -0.00005 -0.00005 -0.00010 2.03387 R9 2.05382 0.00001 -0.00003 0.00004 0.00002 2.05384 R10 2.06284 -0.00000 0.00001 -0.00002 -0.00000 2.06284 R11 2.06284 -0.00000 0.00001 -0.00002 -0.00000 2.06284 A1 1.91344 0.00004 -0.00009 0.00021 0.00012 1.91357 A2 2.17714 -0.00005 0.00018 -0.00027 -0.00008 2.17706 A3 2.19260 0.00001 -0.00009 0.00005 -0.00004 2.19256 A4 2.16432 -0.00014 0.00011 -0.00038 -0.00026 2.16405 A5 2.26999 -0.00017 0.00015 -0.00054 -0.00039 2.26960 A6 1.87915 0.00019 0.00033 0.00063 0.00096 1.88011 A7 2.13405 -0.00001 -0.00048 -0.00010 -0.00057 2.13347 A8 2.04095 0.00001 -0.00038 0.00019 -0.00019 2.04076 A9 2.16318 0.00002 0.00040 -0.00002 0.00039 2.16356 A10 2.07906 -0.00003 -0.00002 -0.00018 -0.00020 2.07886 A11 1.90748 0.00001 -0.00014 0.00015 0.00001 1.90749 A12 1.91986 0.00001 0.00004 0.00001 0.00005 1.91991 A13 1.91986 0.00001 0.00004 0.00001 0.00005 1.91991 A14 1.92066 -0.00000 0.00003 -0.00003 -0.00001 1.92065 A15 1.92066 -0.00000 0.00003 -0.00003 -0.00001 1.92065 A16 1.87521 -0.00001 0.00000 -0.00010 -0.00010 1.87511 D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D4 -1.03113 0.00000 -0.00003 0.00006 0.00003 -1.03110 D5 1.03113 -0.00000 0.00003 -0.00006 -0.00003 1.03110 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D7 2.11047 0.00000 -0.00003 0.00006 0.00003 2.11050 D8 -2.11047 -0.00000 0.00003 -0.00006 -0.00003 -2.11050 D9 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001469 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-2.206204D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3665 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5051 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2001 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3865 -DE/DX = -0.0002 ! ! R5 R(3,4) 1.3254 -DE/DX = 0.0001 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0824 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0763 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6322 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.741 -DE/DX = -0.0001 ! ! A3 A(7,1,11) 125.6268 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.0062 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 130.0609 -DE/DX = -0.0002 ! ! A6 A(2,3,12) 107.6671 -DE/DX = 0.0002 ! ! A7 A(4,3,12) 122.272 -DE/DX = 0.0 ! ! A8 A(3,4,5) 116.9378 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.9408 -DE/DX = 0.0 ! ! A10 A(5,4,6) 119.1214 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.2905 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9997 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9997 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0456 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0456 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4417 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -180.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.0792 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.0792 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.0 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.9208 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.9208 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(12,3,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02908460 RMS(Int)= 0.00980038 Iteration 2 RMS(Cart)= 0.00059507 RMS(Int)= 0.00979316 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00979316 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00979316 Iteration 1 RMS(Cart)= 0.01043116 RMS(Int)= 0.00351074 Iteration 2 RMS(Cart)= 0.00374067 RMS(Int)= 0.00389336 Iteration 3 RMS(Cart)= 0.00134083 RMS(Int)= 0.00418975 Iteration 4 RMS(Cart)= 0.00048054 RMS(Int)= 0.00431160 Iteration 5 RMS(Cart)= 0.00017221 RMS(Int)= 0.00435705 Iteration 6 RMS(Cart)= 0.00006172 RMS(Int)= 0.00437356 Iteration 7 RMS(Cart)= 0.00002212 RMS(Int)= 0.00437950 Iteration 8 RMS(Cart)= 0.00000793 RMS(Int)= 0.00438163 Iteration 9 RMS(Cart)= 0.00000284 RMS(Int)= 0.00438240 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00438267 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00438277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057422 -0.029632 -0.124263 2 8 0 0.063931 -0.002637 1.236707 3 6 0 1.277018 -0.027239 1.907232 4 6 0 2.514006 0.027520 1.433922 5 1 0 3.317299 0.016952 2.159380 6 1 0 2.755234 0.080865 0.386300 7 6 0 -1.513470 0.009595 -0.503090 8 1 0 -1.603403 -0.012104 -1.586003 9 1 0 -2.035909 -0.844015 -0.067051 10 1 0 -1.978113 0.914585 -0.107085 11 8 0 0.863712 -0.077387 -0.892185 12 1 0 1.066922 -0.056504 2.968359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366637 0.000000 3 C 2.430578 1.386286 0.000000 4 C 3.007233 2.458184 1.325579 0.000000 5 H 4.075038 3.381732 2.056278 1.082442 0.000000 6 H 2.860755 2.823699 2.123686 1.076359 1.861132 7 C 1.505033 2.348455 3.687524 4.469105 5.515898 8 H 2.127686 3.278382 4.527664 5.106326 6.184015 9 H 2.140304 2.610944 3.942131 4.869724 5.861322 10 H 2.140302 2.610942 3.942129 4.831223 5.829579 11 O 1.200197 2.275394 2.830207 2.853987 3.916763 12 H 3.290772 2.001877 1.082121 2.110831 2.392496 6 7 8 9 10 6 H 0.000000 7 C 4.360955 0.000000 8 H 4.785012 1.086857 0.000000 9 H 4.900610 1.091660 1.785036 0.000000 10 H 4.831470 1.091660 1.785038 1.760005 0.000000 11 O 2.288541 2.410385 2.563650 3.110686 3.110685 12 H 3.088089 4.325939 5.279661 4.411513 4.435494 11 12 11 O 0.000000 12 H 3.865944 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5742349 2.6176344 2.0319405 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1449660596 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.34D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000537 -0.035650 -0.000057 Rot= 0.999957 0.008378 -0.000039 0.003886 Ang= 1.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569141385 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134269 0.000186659 -0.000257289 2 8 0.000058636 -0.000982214 0.000081547 3 6 0.000055670 0.003014601 0.000196930 4 6 -0.000186087 -0.000485301 -0.000078391 5 1 0.000028699 -0.000086171 -0.000064226 6 1 0.000009475 -0.000400381 -0.000034407 7 6 0.000004524 -0.000123149 0.000022946 8 1 -0.000004719 0.000010922 0.000008415 9 1 -0.000002684 0.000042952 -0.000019294 10 1 0.000033823 -0.000015289 -0.000002846 11 8 -0.000077068 0.000016924 0.000196925 12 1 -0.000054536 -0.001179553 -0.000050309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014601 RMS 0.000580594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027130 RMS 0.000290560 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 2 out of 61 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 0.01072 0.02091 0.02586 0.03115 Eigenvalues --- 0.03115 0.07440 0.07497 0.10394 0.15850 Eigenvalues --- 0.16000 0.16003 0.16072 0.16445 0.20999 Eigenvalues --- 0.25484 0.27802 0.33103 0.34619 0.34625 Eigenvalues --- 0.35204 0.35468 0.35922 0.36118 0.41477 Eigenvalues --- 0.50721 0.56462 0.61668 1.057161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.78478281D-05 EMin= 7.40108185D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00915364 RMS(Int)= 0.00013370 Iteration 2 RMS(Cart)= 0.00015529 RMS(Int)= 0.00004572 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004572 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58257 0.00004 0.00000 0.00012 0.00012 2.58269 R2 2.84410 -0.00003 0.00000 -0.00012 -0.00012 2.84398 R3 2.26804 -0.00019 0.00000 -0.00017 -0.00017 2.26787 R4 2.61970 -0.00016 0.00000 0.00001 0.00001 2.61971 R5 2.50498 -0.00011 0.00000 -0.00020 -0.00020 2.50478 R6 2.04491 -0.00001 0.00000 -0.00001 -0.00001 2.04490 R7 2.04552 -0.00002 0.00000 -0.00007 -0.00007 2.04545 R8 2.03402 0.00002 0.00000 -0.00002 -0.00002 2.03400 R9 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R10 2.06294 -0.00004 0.00000 -0.00011 -0.00011 2.06283 R11 2.06294 -0.00003 0.00000 -0.00008 -0.00008 2.06286 A1 1.91352 0.00007 0.00000 -0.00001 -0.00001 1.91351 A2 2.17707 -0.00015 0.00000 -0.00012 -0.00012 2.17696 A3 2.19259 0.00008 0.00000 0.00013 0.00012 2.19271 A4 2.16401 -0.00044 0.00000 -0.00067 -0.00067 2.16335 A5 2.26939 -0.00031 0.00000 -0.00050 -0.00067 2.26872 A6 1.88061 0.00009 0.00000 0.00016 -0.00000 1.88061 A7 2.13226 0.00027 0.00000 0.00170 0.00153 2.13379 A8 2.04071 0.00009 0.00000 0.00056 0.00054 2.04125 A9 2.16363 -0.00005 0.00000 -0.00034 -0.00036 2.16326 A10 2.07885 -0.00004 0.00000 -0.00023 -0.00025 2.07860 A11 1.90744 0.00001 0.00000 0.00006 0.00006 1.90750 A12 1.91992 0.00004 0.00000 0.00030 0.00030 1.92022 A13 1.91992 -0.00005 0.00000 -0.00039 -0.00039 1.91953 A14 1.92066 -0.00001 0.00000 0.00008 0.00008 1.92074 A15 1.92066 0.00000 0.00000 -0.00006 -0.00006 1.92060 A16 1.87511 -0.00000 0.00000 0.00000 0.00000 1.87511 D1 3.14159 -0.00009 0.00000 -0.00489 -0.00489 3.13671 D2 0.00000 -0.00006 0.00000 -0.00234 -0.00234 -0.00234 D3 -3.14159 -0.00000 0.00000 0.00106 0.00106 -3.14053 D4 -1.03111 0.00002 0.00000 0.00139 0.00139 -1.02972 D5 1.03111 0.00002 0.00000 0.00134 0.00134 1.03244 D6 -0.00000 -0.00003 0.00000 -0.00152 -0.00152 -0.00152 D7 2.11049 -0.00000 0.00000 -0.00119 -0.00119 2.10929 D8 -2.11049 -0.00001 0.00000 -0.00124 -0.00124 -2.11173 D9 0.10472 -0.00078 0.00000 0.00000 0.00000 0.10472 D10 -3.08307 0.00045 0.00000 0.03410 0.03409 -3.04898 D11 3.11560 0.00077 0.00000 0.02179 0.02180 3.13740 D12 -0.02599 0.00035 0.00000 0.00832 0.00833 -0.01766 D13 0.02599 -0.00061 0.00000 -0.01654 -0.01654 0.00945 D14 -3.11560 -0.00103 0.00000 -0.03001 -0.03001 3.13757 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.029624 0.001800 NO RMS Displacement 0.009168 0.001200 NO Predicted change in Energy=-3.906676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057081 -0.026063 -0.123421 2 8 0 0.063529 0.009038 1.237495 3 6 0 1.276582 -0.015006 1.908113 4 6 0 2.513280 0.033199 1.433630 5 1 0 3.317856 0.003810 2.157090 6 1 0 2.753347 0.086762 0.385764 7 6 0 -1.512951 0.008173 -0.503169 8 1 0 -1.602389 -0.021045 -1.585928 9 1 0 -2.034507 -0.842980 -0.061459 10 1 0 -1.978823 0.915290 -0.113638 11 8 0 0.864476 -0.078997 -0.890352 12 1 0 1.066486 -0.072180 2.968097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366700 0.000000 3 C 2.430207 1.386292 0.000000 4 C 3.005774 2.457709 1.325473 0.000000 5 H 4.073307 3.381764 2.056488 1.082405 0.000000 6 H 2.858410 2.822518 2.123379 1.076348 1.860954 7 C 1.504971 2.348446 3.687317 4.467925 5.514861 8 H 2.127658 3.278400 4.527343 5.104842 6.182202 9 H 2.140422 2.610550 3.940566 4.866760 5.855494 10 H 2.139937 2.611140 3.943423 4.832299 5.834536 11 O 1.200106 2.275302 2.829369 2.851672 3.913162 12 H 3.289683 2.001875 1.082117 2.111612 2.394195 6 7 8 9 10 6 H 0.000000 7 C 4.358632 0.000000 8 H 4.782429 1.086840 0.000000 9 H 4.897752 1.091600 1.785024 0.000000 10 H 4.830040 1.091619 1.784955 1.759926 0.000000 11 O 2.285559 2.410326 2.563710 3.110440 3.110666 12 H 3.088561 4.325464 5.278699 4.403238 4.443658 11 12 11 O 0.000000 12 H 3.863740 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5746420 2.6191578 2.0328795 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1735348658 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.32D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000202 0.004376 0.000803 Rot= 0.999998 0.001755 0.000075 0.000355 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569174271 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035910 -0.000077841 -0.000151711 2 8 0.000049307 -0.000152415 0.000079243 3 6 -0.000022113 0.000291300 0.000071912 4 6 -0.000075346 -0.000670154 -0.000042029 5 1 0.000018423 0.000305642 0.000003989 6 1 0.000007178 0.000077500 0.000009331 7 6 0.000011854 0.000021854 0.000000175 8 1 -0.000005270 0.000010677 -0.000004124 9 1 0.000011518 0.000011903 0.000002197 10 1 -0.000015480 0.000006403 -0.000002576 11 8 -0.000041255 0.000154092 0.000039915 12 1 0.000025274 0.000021039 -0.000006321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670154 RMS 0.000143255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292964 RMS 0.000098938 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.29D-05 DEPred=-3.91D-05 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 5.8696D-01 1.6224D-01 Trust test= 8.42D-01 RLast= 5.41D-02 DXMaxT set to 3.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01072 0.02007 0.02488 0.03074 Eigenvalues --- 0.03977 0.07439 0.07497 0.10388 0.15851 Eigenvalues --- 0.16002 0.16006 0.16072 0.16450 0.21003 Eigenvalues --- 0.25484 0.27801 0.33100 0.34619 0.34625 Eigenvalues --- 0.35203 0.35463 0.35922 0.36117 0.41451 Eigenvalues --- 0.50680 0.56424 0.61612 1.056821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.49089573D-06 EMin= 7.40101373D-03 Quartic linear search produced a step of -0.13445. Iteration 1 RMS(Cart)= 0.00296380 RMS(Int)= 0.00001274 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000677 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58269 0.00011 -0.00002 0.00022 0.00020 2.58289 R2 2.84398 0.00000 0.00002 -0.00002 -0.00001 2.84398 R3 2.26787 -0.00006 0.00002 -0.00009 -0.00007 2.26780 R4 2.61971 -0.00002 -0.00000 0.00001 0.00000 2.61972 R5 2.50478 -0.00005 0.00003 -0.00011 -0.00009 2.50470 R6 2.04490 -0.00001 0.00000 -0.00004 -0.00004 2.04487 R7 2.04545 0.00001 0.00001 0.00000 0.00001 2.04546 R8 2.03400 -0.00000 0.00000 -0.00001 -0.00001 2.03399 R9 2.05383 0.00000 0.00000 0.00000 0.00001 2.05384 R10 2.06283 -0.00001 0.00002 -0.00006 -0.00004 2.06278 R11 2.06286 0.00001 0.00001 0.00001 0.00002 2.06288 A1 1.91351 0.00000 0.00000 -0.00004 -0.00005 1.91346 A2 2.17696 -0.00000 0.00002 0.00003 0.00003 2.17699 A3 2.19271 0.00001 -0.00002 0.00003 0.00001 2.19272 A4 2.16335 -0.00001 0.00009 -0.00002 0.00007 2.16341 A5 2.26872 -0.00009 0.00009 -0.00051 -0.00040 2.26832 A6 1.88061 0.00007 0.00000 0.00019 0.00022 1.88083 A7 2.13379 0.00002 -0.00021 0.00035 0.00016 2.13395 A8 2.04125 0.00003 -0.00007 0.00035 0.00027 2.04151 A9 2.16326 -0.00000 0.00005 -0.00010 -0.00006 2.16320 A10 2.07860 -0.00002 0.00003 -0.00017 -0.00014 2.07846 A11 1.90750 0.00001 -0.00001 0.00006 0.00005 1.90755 A12 1.92022 -0.00001 -0.00004 -0.00001 -0.00005 1.92017 A13 1.91953 0.00002 0.00005 0.00000 0.00005 1.91959 A14 1.92074 0.00001 -0.00001 0.00007 0.00006 1.92080 A15 1.92060 -0.00001 0.00001 -0.00008 -0.00008 1.92053 A16 1.87511 -0.00000 -0.00000 -0.00004 -0.00004 1.87508 D1 3.13671 -0.00004 0.00066 -0.00053 0.00013 3.13683 D2 -0.00234 -0.00013 0.00031 -0.00800 -0.00769 -0.01002 D3 -3.14053 -0.00005 -0.00014 -0.00398 -0.00413 3.13853 D4 -1.02972 -0.00005 -0.00019 -0.00387 -0.00406 -1.03377 D5 1.03244 -0.00005 -0.00018 -0.00392 -0.00410 1.02834 D6 -0.00152 0.00005 0.00020 0.00357 0.00377 0.00225 D7 2.10929 0.00005 0.00016 0.00368 0.00384 2.11314 D8 -2.11173 0.00005 0.00017 0.00363 0.00380 -2.10793 D9 0.10472 -0.00029 -0.00000 0.00000 -0.00000 0.10472 D10 -3.04898 -0.00029 -0.00458 0.00290 -0.00168 -3.05067 D11 3.13740 -0.00027 -0.00293 -0.00555 -0.00848 3.12892 D12 -0.01766 0.00007 -0.00112 0.00123 0.00011 -0.01755 D13 0.00945 -0.00028 0.00222 -0.00881 -0.00659 0.00286 D14 3.13757 0.00006 0.00404 -0.00203 0.00201 3.13958 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.009365 0.001800 NO RMS Displacement 0.002964 0.001200 NO Predicted change in Energy=-3.559359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057037 -0.027971 -0.123401 2 8 0 0.063580 0.008880 1.237576 3 6 0 1.276531 -0.015865 1.908359 4 6 0 2.513112 0.030020 1.433468 5 1 0 3.317921 0.008766 2.156963 6 1 0 2.752878 0.081882 0.385452 7 6 0 -1.512854 0.007889 -0.503186 8 1 0 -1.602263 -0.018495 -1.586024 9 1 0 -2.034780 -0.844130 -0.063643 10 1 0 -1.978409 0.914212 -0.111400 11 8 0 0.864658 -0.075657 -0.890455 12 1 0 1.066466 -0.069530 2.968514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366809 0.000000 3 C 2.430349 1.386294 0.000000 4 C 3.005473 2.457443 1.325428 0.000000 5 H 4.073297 3.381716 2.056619 1.082411 0.000000 6 H 2.857730 2.822015 2.123300 1.076343 1.860879 7 C 1.504967 2.348488 3.687381 4.467607 5.514777 8 H 2.127694 3.278491 4.527491 5.104507 6.182144 9 H 2.140363 2.612262 3.942029 4.867114 5.857467 10 H 2.139983 2.609423 3.941967 4.831374 5.832359 11 O 1.200069 2.275387 2.829588 2.851172 3.913103 12 H 3.289973 2.002017 1.082098 2.111649 2.394534 6 7 8 9 10 6 H 0.000000 7 C 4.357937 0.000000 8 H 4.781636 1.086843 0.000000 9 H 4.897024 1.091578 1.785045 0.000000 10 H 4.829567 1.091631 1.784921 1.759893 0.000000 11 O 2.284322 2.410295 2.563745 3.111416 3.109630 12 H 3.088547 4.325688 5.279065 4.405871 4.441270 11 12 11 O 0.000000 12 H 3.864246 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5741277 2.6194942 2.0329323 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1763159894 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.32D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000061 0.000301 0.000017 Rot= 1.000000 -0.000442 0.000007 -0.000090 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569175471 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032163 0.001040764 -0.000086457 2 8 0.000002401 -0.000751621 0.000045827 3 6 -0.000043676 0.000489968 0.000016333 4 6 0.000017995 -0.000246605 -0.000020054 5 1 0.000006350 -0.000033561 0.000002638 6 1 0.000003934 0.000026185 0.000010221 7 6 -0.000003805 -0.000269610 0.000011158 8 1 -0.000001308 -0.000013651 -0.000001609 9 1 -0.000053835 -0.000000472 -0.000013992 10 1 0.000048833 -0.000000898 0.000014751 11 8 -0.000020015 -0.000292172 0.000019538 12 1 0.000010963 0.000051673 0.000001646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040764 RMS 0.000243365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322603 RMS 0.000093391 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 2 out of 61 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 DE= -1.20D-06 DEPred=-3.56D-06 R= 3.37D-01 Trust test= 3.37D-01 RLast= 1.66D-02 DXMaxT set to 3.49D-01 ITU= 0 1 0 Eigenvalues --- 0.00740 0.01263 0.02237 0.02865 0.03262 Eigenvalues --- 0.04554 0.07456 0.07497 0.10395 0.15824 Eigenvalues --- 0.16005 0.16072 0.16268 0.16449 0.20961 Eigenvalues --- 0.25485 0.27806 0.33101 0.34625 0.34634 Eigenvalues --- 0.35204 0.35457 0.35922 0.36114 0.41462 Eigenvalues --- 0.50466 0.56453 0.61619 1.056021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.60314115D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75162 0.24838 Iteration 1 RMS(Cart)= 0.00340963 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58289 0.00004 -0.00005 0.00023 0.00018 2.58307 R2 2.84398 0.00000 0.00000 -0.00001 -0.00001 2.84396 R3 2.26780 -0.00002 0.00002 -0.00008 -0.00006 2.26774 R4 2.61972 -0.00000 -0.00000 -0.00002 -0.00002 2.61970 R5 2.50470 0.00002 0.00002 -0.00006 -0.00004 2.50465 R6 2.04487 -0.00000 0.00001 -0.00004 -0.00003 2.04484 R7 2.04546 0.00001 -0.00000 0.00002 0.00002 2.04548 R8 2.03399 -0.00001 0.00000 -0.00002 -0.00002 2.03398 R9 2.05384 0.00000 -0.00000 0.00001 0.00001 2.05384 R10 2.06278 0.00002 0.00001 -0.00001 0.00000 2.06278 R11 2.06288 -0.00002 -0.00001 -0.00001 -0.00001 2.06287 A1 1.91346 -0.00001 0.00001 -0.00003 -0.00003 1.91343 A2 2.17699 0.00000 -0.00001 0.00002 0.00000 2.17699 A3 2.19272 0.00001 -0.00000 0.00004 0.00003 2.19275 A4 2.16341 0.00004 -0.00002 0.00006 0.00004 2.16346 A5 2.26832 0.00003 0.00010 -0.00034 -0.00024 2.26808 A6 1.88083 -0.00000 -0.00005 0.00021 0.00016 1.88099 A7 2.13395 -0.00002 -0.00004 0.00013 0.00009 2.13404 A8 2.04151 -0.00000 -0.00007 0.00023 0.00016 2.04168 A9 2.16320 0.00001 0.00002 -0.00004 -0.00003 2.16317 A10 2.07846 -0.00001 0.00003 -0.00016 -0.00013 2.07833 A11 1.90755 0.00000 -0.00001 0.00005 0.00004 1.90759 A12 1.92017 0.00009 0.00001 0.00030 0.00031 1.92048 A13 1.91959 -0.00009 -0.00001 -0.00029 -0.00030 1.91928 A14 1.92080 -0.00003 -0.00001 0.00001 -0.00001 1.92079 A15 1.92053 0.00003 0.00002 -0.00003 -0.00001 1.92052 A16 1.87508 -0.00000 0.00001 -0.00004 -0.00003 1.87504 D1 3.13683 -0.00017 -0.00003 -0.00798 -0.00801 3.12882 D2 -0.01002 0.00012 0.00191 -0.00028 0.00163 -0.00839 D3 3.13853 0.00013 0.00103 0.00387 0.00490 -3.13976 D4 -1.03377 0.00015 0.00101 0.00410 0.00511 -1.02866 D5 1.02834 0.00015 0.00102 0.00406 0.00507 1.03342 D6 0.00225 -0.00015 -0.00094 -0.00392 -0.00485 -0.00260 D7 2.11314 -0.00013 -0.00095 -0.00369 -0.00464 2.10850 D8 -2.10793 -0.00013 -0.00094 -0.00373 -0.00468 -2.11261 D9 0.10472 -0.00032 0.00000 0.00000 0.00000 0.10472 D10 -3.05067 -0.00020 0.00042 -0.00014 0.00027 -3.05039 D11 3.12892 0.00010 0.00211 -0.00597 -0.00386 3.12505 D12 -0.01755 0.00009 -0.00003 0.00070 0.00067 -0.01688 D13 0.00286 -0.00004 0.00164 -0.00581 -0.00417 -0.00131 D14 3.13958 -0.00005 -0.00050 0.00086 0.00036 3.13994 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.012025 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-2.801769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056841 -0.021607 -0.123637 2 8 0 0.063719 0.013141 1.237495 3 6 0 1.276475 -0.015835 1.908438 4 6 0 2.513120 0.027259 1.433515 5 1 0 3.317988 0.006579 2.156973 6 1 0 2.752906 0.080413 0.385577 7 6 0 -1.512866 0.007432 -0.503182 8 1 0 -1.602449 -0.022263 -1.585922 9 1 0 -2.031644 -0.845228 -0.061160 10 1 0 -1.981599 0.913139 -0.113788 11 8 0 0.864737 -0.072454 -0.890579 12 1 0 1.066259 -0.070576 2.968492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366902 0.000000 3 C 2.430450 1.386283 0.000000 4 C 3.005297 2.457273 1.325406 0.000000 5 H 4.073260 3.381679 2.056708 1.082419 0.000000 6 H 2.857339 2.821705 2.123256 1.076335 1.860810 7 C 1.504961 2.348533 3.687394 4.467634 5.514851 8 H 2.127718 3.278575 4.527559 5.104641 6.182297 9 H 2.140584 2.610334 3.938382 4.863144 5.853567 10 H 2.139753 2.611376 3.945559 4.835435 5.836423 11 O 1.200038 2.275446 2.829705 2.851057 3.913089 12 H 3.290139 2.002111 1.082083 2.111667 2.394745 6 7 8 9 10 6 H 0.000000 7 C 4.357985 0.000000 8 H 4.781890 1.086846 0.000000 9 H 4.893700 1.091578 1.785043 0.000000 10 H 4.833046 1.091623 1.784912 1.759865 0.000000 11 O 2.284103 2.410281 2.563791 3.110327 3.110695 12 H 3.088532 4.325562 5.278923 4.401804 4.444950 11 12 11 O 0.000000 12 H 3.864330 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5744225 2.6195678 2.0328868 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1764392220 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.31D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000112 0.003501 -0.000087 Rot= 1.000000 -0.000225 0.000008 0.000154 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569175138 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026261 -0.000360487 0.000023341 2 8 -0.000020384 -0.000523890 0.000006990 3 6 -0.000038296 0.000557689 -0.000032267 4 6 0.000064590 -0.000005806 0.000003106 5 1 -0.000002754 -0.000213295 0.000001179 6 1 0.000001461 0.000009727 0.000003674 7 6 0.000005769 0.000216321 0.000000464 8 1 0.000003812 0.000019822 -0.000001145 9 1 0.000050674 -0.000003116 0.000013965 10 1 -0.000055052 0.000007710 -0.000012397 11 8 0.000018727 0.000194024 -0.000016324 12 1 -0.000002284 0.000101302 0.000009415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557689 RMS 0.000155576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317636 RMS 0.000095329 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 2 out of 61 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 DE= 3.33D-07 DEPred=-2.80D-06 R=-1.19D-01 Trust test=-1.19D-01 RLast= 1.56D-02 DXMaxT set to 1.75D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00740 0.01713 0.02558 0.03198 0.04174 Eigenvalues --- 0.04865 0.07479 0.07498 0.10410 0.15815 Eigenvalues --- 0.16004 0.16072 0.16449 0.16631 0.20988 Eigenvalues --- 0.25492 0.27811 0.33102 0.34626 0.34646 Eigenvalues --- 0.35204 0.35457 0.35923 0.36113 0.41502 Eigenvalues --- 0.50305 0.56476 0.61685 1.055371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.19649704D-06. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36528 0.33103 0.30368 Iteration 1 RMS(Cart)= 0.00201577 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58307 -0.00001 -0.00017 0.00008 -0.00010 2.58297 R2 2.84396 -0.00000 0.00001 -0.00000 0.00001 2.84397 R3 2.26774 0.00002 0.00006 -0.00002 0.00004 2.26779 R4 2.61970 0.00000 0.00001 -0.00004 -0.00002 2.61967 R5 2.50465 0.00005 0.00005 0.00002 0.00008 2.50473 R6 2.04484 0.00000 0.00003 -0.00001 0.00002 2.04486 R7 2.04548 0.00000 -0.00001 0.00002 0.00000 2.04548 R8 2.03398 -0.00000 0.00001 -0.00001 0.00000 2.03398 R9 2.05384 -0.00000 -0.00001 0.00000 -0.00000 2.05384 R10 2.06278 -0.00002 0.00001 -0.00001 0.00001 2.06279 R11 2.06287 0.00003 0.00000 0.00002 0.00002 2.06289 A1 1.91343 -0.00001 0.00003 -0.00001 0.00002 1.91346 A2 2.17699 0.00001 -0.00001 -0.00002 -0.00003 2.17697 A3 2.19275 0.00001 -0.00002 0.00003 0.00001 2.19276 A4 2.16346 0.00004 -0.00005 0.00005 -0.00000 2.16346 A5 2.26808 0.00009 0.00028 0.00004 0.00032 2.26840 A6 1.88099 -0.00004 -0.00017 0.00006 -0.00011 1.88088 A7 2.13404 -0.00004 -0.00011 -0.00012 -0.00022 2.13382 A8 2.04168 -0.00002 -0.00019 -0.00001 -0.00019 2.04149 A9 2.16317 0.00001 0.00004 0.00005 0.00009 2.16326 A10 2.07833 0.00001 0.00012 -0.00004 0.00009 2.07842 A11 1.90759 -0.00000 -0.00004 0.00001 -0.00003 1.90755 A12 1.92048 -0.00009 -0.00018 -0.00001 -0.00019 1.92029 A13 1.91928 0.00009 0.00018 0.00003 0.00021 1.91949 A14 1.92079 0.00003 -0.00001 0.00002 0.00001 1.92080 A15 1.92052 -0.00003 0.00003 -0.00004 -0.00001 1.92051 A16 1.87504 0.00000 0.00003 -0.00002 0.00002 1.87506 D1 3.12882 0.00017 0.00505 -0.00042 0.00463 3.13344 D2 -0.00839 -0.00005 0.00130 -0.00073 0.00057 -0.00782 D3 -3.13976 -0.00010 -0.00186 -0.00036 -0.00222 3.14121 D4 -1.02866 -0.00012 -0.00201 -0.00033 -0.00234 -1.03101 D5 1.03342 -0.00012 -0.00198 -0.00034 -0.00232 1.03110 D6 -0.00260 0.00011 0.00193 -0.00005 0.00189 -0.00071 D7 2.10850 0.00010 0.00178 -0.00002 0.00176 2.11025 D8 -2.11261 0.00010 0.00181 -0.00003 0.00179 -2.11082 D9 0.10472 -0.00032 0.00000 0.00000 0.00000 0.10472 D10 -3.05039 -0.00016 0.00034 -0.00124 -0.00090 -3.05130 D11 3.12505 0.00028 0.00503 -0.00058 0.00445 3.12951 D12 -0.01688 0.00010 -0.00046 0.00019 -0.00027 -0.01715 D13 -0.00131 0.00011 0.00465 0.00082 0.00547 0.00416 D14 3.13994 -0.00008 -0.00084 0.00159 0.00075 3.14069 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.006297 0.001800 NO RMS Displacement 0.002016 0.001200 NO Predicted change in Energy=-2.089552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056999 -0.024940 -0.123581 2 8 0 0.063650 0.010559 1.237473 3 6 0 1.276528 -0.015825 1.908275 4 6 0 2.513220 0.029448 1.433565 5 1 0 3.317927 0.006277 2.157130 6 1 0 2.753208 0.082428 0.385663 7 6 0 -1.512937 0.007706 -0.503184 8 1 0 -1.602471 -0.020335 -1.585973 9 1 0 -2.033348 -0.844587 -0.062370 10 1 0 -1.979999 0.913775 -0.112597 11 8 0 0.864604 -0.074869 -0.890589 12 1 0 1.066422 -0.069637 2.968410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366851 0.000000 3 C 2.430394 1.386270 0.000000 4 C 3.005610 2.457479 1.325446 0.000000 5 H 4.073419 3.381731 2.056630 1.082421 0.000000 6 H 2.857992 2.822138 2.123342 1.076336 1.860861 7 C 1.504965 2.348515 3.687384 4.467820 5.514936 8 H 2.127697 3.278530 4.527518 5.104802 6.182382 9 H 2.140450 2.611181 3.940250 4.865495 5.855450 10 H 2.139914 2.610553 3.943735 4.833391 5.834658 11 O 1.200061 2.275405 2.829630 2.851405 3.913307 12 H 3.290057 2.002030 1.082093 2.111585 2.394413 6 7 8 9 10 6 H 0.000000 7 C 4.358397 0.000000 8 H 4.782243 1.086846 0.000000 9 H 4.896040 1.091581 1.785053 0.000000 10 H 4.831423 1.091635 1.784916 1.759888 0.000000 11 O 2.284816 2.410311 2.563784 3.110713 3.110378 12 H 3.088519 4.325626 5.278998 4.403946 4.443015 11 12 11 O 0.000000 12 H 3.864275 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5744108 2.6193128 2.0328107 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1730405174 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.32D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000095 -0.002120 -0.000009 Rot= 1.000000 0.000186 -0.000010 -0.000086 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569177197 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017300 0.000232711 -0.000040575 2 8 -0.000004473 -0.000527709 0.000024136 3 6 -0.000011269 0.000557031 0.000014170 4 6 0.000002124 -0.000264375 -0.000012672 5 1 0.000000652 -0.000006043 -0.000001452 6 1 0.000001527 0.000003074 0.000000105 7 6 0.000002113 -0.000003034 0.000004494 8 1 0.000000282 0.000001698 -0.000000613 9 1 0.000001412 -0.000000737 -0.000000718 10 1 -0.000001272 -0.000000631 0.000000235 11 8 -0.000008485 0.000001935 0.000011867 12 1 0.000000088 0.000006079 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557031 RMS 0.000141047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330725 RMS 0.000064669 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 2 out of 61 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= -2.06D-06 DEPred=-2.09D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 9.94D-03 DXNew= 2.9348D-01 2.9823D-02 Trust test= 9.85D-01 RLast= 9.94D-03 DXMaxT set to 1.75D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00738 0.01901 0.02545 0.03153 0.04252 Eigenvalues --- 0.04910 0.07479 0.07498 0.10403 0.15823 Eigenvalues --- 0.16005 0.16072 0.16448 0.16625 0.21001 Eigenvalues --- 0.25470 0.27808 0.33109 0.34626 0.34648 Eigenvalues --- 0.35204 0.35460 0.35923 0.36114 0.41473 Eigenvalues --- 0.50345 0.56489 0.61713 1.055591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.66304626D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07598 -0.02597 -0.02698 -0.02302 Iteration 1 RMS(Cart)= 0.00029191 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58297 0.00002 0.00001 0.00003 0.00004 2.58301 R2 2.84397 -0.00000 -0.00000 -0.00001 -0.00001 2.84396 R3 2.26779 -0.00001 -0.00000 -0.00001 -0.00001 2.26777 R4 2.61967 -0.00001 -0.00000 -0.00003 -0.00003 2.61964 R5 2.50473 0.00000 0.00000 0.00000 0.00000 2.50473 R6 2.04486 0.00000 -0.00000 0.00000 0.00000 2.04486 R7 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R8 2.03398 0.00000 -0.00000 0.00000 0.00000 2.03398 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R11 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 A1 1.91346 -0.00001 -0.00000 -0.00002 -0.00002 1.91343 A2 2.17697 -0.00000 -0.00000 -0.00000 -0.00000 2.17696 A3 2.19276 0.00001 0.00000 0.00003 0.00003 2.19279 A4 2.16346 -0.00000 0.00000 -0.00002 -0.00001 2.16345 A5 2.26840 0.00000 0.00000 0.00001 0.00001 2.26841 A6 1.88088 -0.00000 0.00000 0.00000 0.00001 1.88088 A7 2.13382 0.00000 -0.00001 -0.00001 -0.00002 2.13380 A8 2.04149 0.00000 0.00000 0.00000 0.00000 2.04150 A9 2.16326 0.00000 0.00000 0.00001 0.00001 2.16327 A10 2.07842 -0.00000 -0.00000 -0.00001 -0.00002 2.07841 A11 1.90755 0.00000 0.00000 0.00000 0.00000 1.90756 A12 1.92029 -0.00000 -0.00000 -0.00001 -0.00001 1.92028 A13 1.91949 0.00000 0.00000 0.00001 0.00001 1.91950 A14 1.92080 0.00000 0.00000 0.00000 0.00001 1.92081 A15 1.92051 -0.00000 -0.00000 -0.00000 -0.00001 1.92051 A16 1.87506 -0.00000 -0.00000 -0.00000 -0.00000 1.87506 D1 3.13344 -0.00001 -0.00005 -0.00036 -0.00041 3.13304 D2 -0.00782 -0.00001 -0.00005 -0.00037 -0.00042 -0.00824 D3 3.14121 -0.00000 -0.00002 -0.00021 -0.00023 3.14098 D4 -1.03101 -0.00000 -0.00002 -0.00021 -0.00023 -1.03124 D5 1.03110 -0.00000 -0.00002 -0.00021 -0.00023 1.03087 D6 -0.00071 -0.00000 -0.00001 -0.00020 -0.00021 -0.00093 D7 2.11025 -0.00000 -0.00001 -0.00020 -0.00021 2.11004 D8 -2.11082 -0.00000 -0.00001 -0.00021 -0.00022 -2.11104 D9 0.10472 -0.00033 -0.00000 0.00000 -0.00000 0.10472 D10 -3.05130 -0.00019 -0.00009 0.00008 -0.00002 -3.05131 D11 3.12951 0.00009 -0.00005 0.00021 0.00016 3.12967 D12 -0.01715 0.00008 0.00002 0.00008 0.00009 -0.01706 D13 0.00416 -0.00008 0.00006 0.00012 0.00018 0.00434 D14 3.14069 -0.00008 0.00012 -0.00001 0.00011 3.14080 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-5.783473D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3669 -DE/DX = 0.0 ! ! R2 R(1,7) 1.505 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2001 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3863 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3254 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0824 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0763 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.633 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.731 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.6361 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.957 -DE/DX = 0.0 ! ! A5 A(2,3,4) 129.9695 -DE/DX = 0.0 ! ! A6 A(2,3,12) 107.7664 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.2589 -DE/DX = 0.0 ! ! A8 A(3,4,5) 116.9689 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.9457 -DE/DX = 0.0 ! ! A10 A(5,4,6) 119.0847 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.2948 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.0245 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9788 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0539 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0374 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.433 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.5332 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.4482 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.9781 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.0725 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.0777 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.0408 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.9086 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.9412 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 6.0 -DE/DX = -0.0003 ! ! D10 D(1,2,3,12) -174.8264 -DE/DX = -0.0002 ! ! D11 D(2,3,4,5) 179.3075 -DE/DX = 0.0001 ! ! D12 D(2,3,4,6) -0.9825 -DE/DX = 0.0001 ! ! D13 D(12,3,4,5) 0.2381 -DE/DX = -0.0001 ! ! D14 D(12,3,4,6) 179.9481 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02910550 RMS(Int)= 0.00979957 Iteration 2 RMS(Cart)= 0.00059426 RMS(Int)= 0.00979235 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00979235 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00979235 Iteration 1 RMS(Cart)= 0.01043911 RMS(Int)= 0.00350939 Iteration 2 RMS(Cart)= 0.00374266 RMS(Int)= 0.00389179 Iteration 3 RMS(Cart)= 0.00134107 RMS(Int)= 0.00418790 Iteration 4 RMS(Cart)= 0.00048044 RMS(Int)= 0.00430958 Iteration 5 RMS(Cart)= 0.00017211 RMS(Int)= 0.00435495 Iteration 6 RMS(Cart)= 0.00006165 RMS(Int)= 0.00437142 Iteration 7 RMS(Cart)= 0.00002208 RMS(Int)= 0.00437735 Iteration 8 RMS(Cart)= 0.00000791 RMS(Int)= 0.00437947 Iteration 9 RMS(Cart)= 0.00000283 RMS(Int)= 0.00438024 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00438051 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00438061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058703 -0.054306 -0.124794 2 8 0 0.065662 0.008303 1.234984 3 6 0 1.278326 -0.042782 1.904743 4 6 0 2.514295 0.056746 1.436268 5 1 0 3.317959 0.022855 2.160572 6 1 0 2.754809 0.162805 0.392439 7 6 0 -1.513581 0.017149 -0.503235 8 1 0 -1.606080 -0.032435 -1.585015 9 1 0 -2.060596 -0.807605 -0.042564 10 1 0 -1.950189 0.946587 -0.132691 11 8 0 0.859335 -0.151760 -0.891590 12 1 0 1.068566 -0.125556 2.963105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366888 0.000000 3 C 2.430391 1.386269 0.000000 4 C 3.011571 2.457369 1.325516 0.000000 5 H 4.078075 3.381473 2.056662 1.082424 0.000000 6 H 2.868888 2.822280 2.123518 1.076417 1.860919 7 C 1.504990 2.348508 3.687370 4.470685 5.517216 8 H 2.127698 3.278533 4.527507 5.110146 6.186973 9 H 2.140514 2.611285 3.940224 4.885046 5.871314 10 H 2.139993 2.610473 3.943767 4.815087 5.819426 11 O 1.200111 2.275489 2.829648 2.863789 3.923139 12 H 3.287998 2.002532 1.082118 2.110592 2.392876 6 7 8 9 10 6 H 0.000000 7 C 4.363783 0.000000 8 H 4.792264 1.086860 0.000000 9 H 4.931435 1.091633 1.785114 0.000000 10 H 4.798654 1.091688 1.784976 1.759972 0.000000 11 O 2.310953 2.410411 2.563854 3.110784 3.110581 12 H 3.087862 4.324738 5.277101 4.392140 4.454921 11 12 11 O 0.000000 12 H 3.860458 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5712309 2.6119403 2.0320914 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0865491312 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.001068 -0.035308 -0.001336 Rot= 0.999958 0.008342 -0.000190 0.003888 Ang= 1.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569056979 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279099 0.000398895 -0.000407854 2 8 -0.000026962 -0.001479530 0.000013711 3 6 0.000200456 0.003556998 0.000589895 4 6 -0.000531381 -0.000796670 -0.000157580 5 1 0.000052239 -0.000090831 -0.000144961 6 1 0.000026843 -0.000369159 -0.000197949 7 6 -0.000004297 -0.000111626 0.000019584 8 1 -0.000004207 0.000011135 0.000010282 9 1 0.000005322 0.000038757 -0.000018773 10 1 0.000034364 -0.000018589 0.000000420 11 8 0.000000505 0.000038193 0.000365701 12 1 -0.000031981 -0.001177573 -0.000072476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556998 RMS 0.000713528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001348566 RMS 0.000443998 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00738 0.01901 0.02547 0.03153 0.04252 Eigenvalues --- 0.04910 0.07479 0.07498 0.10400 0.15822 Eigenvalues --- 0.16004 0.16071 0.16443 0.16625 0.21002 Eigenvalues --- 0.25470 0.27808 0.33109 0.34626 0.34648 Eigenvalues --- 0.35204 0.35460 0.35923 0.36114 0.41473 Eigenvalues --- 0.50345 0.56488 0.61713 1.055591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.98951832D-05 EMin= 7.37644600D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00906448 RMS(Int)= 0.00011198 Iteration 2 RMS(Cart)= 0.00013170 RMS(Int)= 0.00004048 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004048 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58304 -0.00001 0.00000 0.00038 0.00038 2.58342 R2 2.84402 -0.00004 0.00000 -0.00017 -0.00017 2.84385 R3 2.26788 -0.00024 0.00000 -0.00029 -0.00029 2.26760 R4 2.61967 -0.00028 0.00000 0.00023 0.00023 2.61989 R5 2.50486 -0.00034 0.00000 -0.00058 -0.00058 2.50428 R6 2.04491 0.00003 0.00000 0.00004 0.00004 2.04495 R7 2.04548 -0.00006 0.00000 -0.00012 -0.00012 2.04537 R8 2.03413 0.00016 0.00000 0.00022 0.00022 2.03435 R9 2.05387 -0.00001 0.00000 -0.00005 -0.00005 2.05382 R10 2.06289 -0.00004 0.00000 -0.00015 -0.00015 2.06274 R11 2.06299 -0.00003 0.00000 -0.00004 -0.00004 2.06295 A1 1.91339 0.00020 0.00000 0.00001 0.00001 1.91340 A2 2.17698 -0.00042 0.00000 -0.00033 -0.00033 2.17665 A3 2.19282 0.00022 0.00000 0.00032 0.00032 2.19314 A4 2.16341 -0.00135 0.00000 -0.00215 -0.00215 2.16125 A5 2.26810 -0.00099 0.00000 -0.00253 -0.00268 2.26541 A6 1.88156 0.00044 0.00000 0.00132 0.00117 1.88272 A7 2.13195 0.00062 0.00000 0.00290 0.00275 2.13470 A8 2.04144 0.00020 0.00000 0.00131 0.00131 2.04275 A9 2.16334 -0.00013 0.00000 -0.00070 -0.00070 2.16264 A10 2.07840 -0.00007 0.00000 -0.00064 -0.00064 2.07775 A11 1.90751 0.00001 0.00000 0.00005 0.00005 1.90756 A12 1.92030 0.00003 0.00000 0.00031 0.00031 1.92060 A13 1.91951 -0.00005 0.00000 -0.00046 -0.00046 1.91906 A14 1.92081 -0.00000 0.00000 0.00019 0.00019 1.92100 A15 1.92052 0.00001 0.00000 -0.00010 -0.00010 1.92042 A16 1.87506 0.00000 0.00000 0.00002 0.00002 1.87507 D1 3.13304 -0.00010 0.00000 -0.00836 -0.00836 3.12468 D2 -0.00824 -0.00007 0.00000 -0.00817 -0.00817 -0.01641 D3 3.14098 -0.00000 0.00000 -0.00042 -0.00042 3.14056 D4 -1.03125 0.00002 0.00000 0.00003 0.00003 -1.03121 D5 1.03088 0.00001 0.00000 -0.00004 -0.00004 1.03084 D6 -0.00093 -0.00003 0.00000 -0.00061 -0.00061 -0.00154 D7 2.11003 -0.00000 0.00000 -0.00016 -0.00016 2.10987 D8 -2.11103 -0.00001 0.00000 -0.00023 -0.00023 -2.11126 D9 0.20944 -0.00116 0.00000 0.00000 0.00000 0.20944 D10 -2.99281 0.00025 0.00000 0.03232 0.03230 -2.96051 D11 3.10368 0.00088 0.00000 0.01456 0.01457 3.11826 D12 -0.04304 0.00046 0.00000 0.00958 0.00959 -0.03345 D13 0.03032 -0.00069 0.00000 -0.02171 -0.02172 0.00860 D14 -3.11641 -0.00111 0.00000 -0.02669 -0.02670 3.14008 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.025573 0.001800 NO RMS Displacement 0.009100 0.001200 NO Predicted change in Energy=-4.008521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057654 -0.049524 -0.122385 2 8 0 0.064428 0.021836 1.237371 3 6 0 1.277037 -0.031371 1.907311 4 6 0 2.511863 0.058577 1.434779 5 1 0 3.318819 0.011650 2.154589 6 1 0 2.748884 0.164796 0.390050 7 6 0 -1.512056 0.015279 -0.503485 8 1 0 -1.602740 -0.040805 -1.585077 9 1 0 -2.057603 -0.808054 -0.038734 10 1 0 -1.951549 0.945779 -0.139129 11 8 0 0.861985 -0.149148 -0.886742 12 1 0 1.068390 -0.139014 2.963675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367089 0.000000 3 C 2.429279 1.386388 0.000000 4 C 3.006471 2.455659 1.325207 0.000000 5 H 4.072951 3.381192 2.057151 1.082361 0.000000 6 H 2.860976 2.818634 2.122946 1.076532 1.860613 7 C 1.504899 2.348600 3.686889 4.466617 5.513867 8 H 2.127636 3.278656 4.526586 5.104838 6.181391 9 H 2.140598 2.611547 3.938293 4.878762 5.864170 10 H 2.139566 2.610093 3.945441 4.815222 5.823274 11 O 1.199960 2.275343 2.827167 2.855645 3.913002 12 H 3.286297 2.003482 1.082139 2.111914 2.396195 6 7 8 9 10 6 H 0.000000 7 C 4.356188 0.000000 8 H 4.783307 1.086835 0.000000 9 H 4.922663 1.091555 1.785147 0.000000 10 H 4.794167 1.091668 1.784875 1.759902 0.000000 11 O 2.299815 2.410393 2.564035 3.110831 3.110267 12 H 3.088674 4.324778 5.275957 4.385648 4.463654 11 12 11 O 0.000000 12 H 3.855959 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5712255 2.6171020 2.0349658 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1705160220 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000599 0.006136 0.002240 Rot= 0.999999 0.001316 0.000211 0.000350 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569097304 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070654 0.000468336 -0.000151969 2 8 -0.000048566 -0.001034852 0.000047240 3 6 0.000011191 0.001096249 0.000201762 4 6 -0.000041661 -0.000530000 -0.000092163 5 1 0.000028871 -0.000003171 -0.000017656 6 1 0.000009142 0.000008559 0.000018816 7 6 0.000004750 0.000001698 -0.000009369 8 1 -0.000011395 0.000002163 -0.000007782 9 1 0.000002775 -0.000000244 -0.000001502 10 1 -0.000001085 -0.000008265 0.000001352 11 8 -0.000042127 -0.000006050 0.000024895 12 1 0.000017451 0.000005577 -0.000013625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096249 RMS 0.000281941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000648694 RMS 0.000129707 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.03D-05 DEPred=-4.01D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-02 DXNew= 2.9348D-01 1.5572D-01 Trust test= 1.01D+00 RLast= 5.19D-02 DXMaxT set to 1.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00738 0.01898 0.02548 0.03173 0.04239 Eigenvalues --- 0.04910 0.07478 0.07500 0.10385 0.15819 Eigenvalues --- 0.16005 0.16072 0.16452 0.16626 0.20975 Eigenvalues --- 0.25472 0.27804 0.33113 0.34625 0.34648 Eigenvalues --- 0.35204 0.35445 0.35922 0.36113 0.41316 Eigenvalues --- 0.50246 0.56606 0.61714 1.055281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.31549236D-07 EMin= 7.37504513D-03 Quartic linear search produced a step of 0.00803. Iteration 1 RMS(Cart)= 0.00032722 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58342 0.00012 0.00000 0.00024 0.00024 2.58367 R2 2.84385 0.00001 -0.00000 0.00004 0.00004 2.84389 R3 2.26760 -0.00005 -0.00000 -0.00006 -0.00006 2.26754 R4 2.61989 0.00005 0.00000 0.00016 0.00017 2.62006 R5 2.50428 -0.00001 -0.00000 -0.00002 -0.00003 2.50425 R6 2.04495 -0.00002 0.00000 -0.00006 -0.00006 2.04489 R7 2.04537 0.00001 -0.00000 0.00002 0.00002 2.04539 R8 2.03435 -0.00002 0.00000 -0.00004 -0.00004 2.03431 R9 2.05382 0.00001 -0.00000 0.00002 0.00002 2.05384 R10 2.06274 -0.00000 -0.00000 -0.00001 -0.00001 2.06273 R11 2.06295 -0.00001 -0.00000 -0.00002 -0.00002 2.06294 A1 1.91340 0.00001 0.00000 -0.00003 -0.00003 1.91337 A2 2.17665 0.00001 -0.00000 0.00008 0.00008 2.17672 A3 2.19314 -0.00001 0.00000 -0.00005 -0.00005 2.19309 A4 2.16125 0.00000 -0.00002 0.00018 0.00016 2.16141 A5 2.26541 -0.00008 -0.00002 -0.00039 -0.00041 2.26500 A6 1.88272 0.00006 0.00001 0.00019 0.00020 1.88292 A7 2.13470 0.00004 0.00002 0.00020 0.00022 2.13492 A8 2.04275 0.00003 0.00001 0.00031 0.00032 2.04307 A9 2.16264 -0.00000 -0.00001 -0.00011 -0.00011 2.16253 A10 2.07775 -0.00003 -0.00001 -0.00020 -0.00021 2.07754 A11 1.90756 0.00002 0.00000 0.00012 0.00012 1.90768 A12 1.92060 -0.00001 0.00000 -0.00006 -0.00006 1.92054 A13 1.91906 0.00000 -0.00000 0.00001 0.00001 1.91906 A14 1.92100 -0.00000 0.00000 -0.00002 -0.00002 1.92098 A15 1.92042 -0.00001 -0.00000 -0.00001 -0.00001 1.92041 A16 1.87507 -0.00000 0.00000 -0.00004 -0.00004 1.87504 D1 3.12468 -0.00000 -0.00007 -0.00018 -0.00024 3.12443 D2 -0.01641 0.00000 -0.00007 -0.00006 -0.00013 -0.01654 D3 3.14056 0.00000 -0.00000 -0.00038 -0.00039 3.14017 D4 -1.03121 0.00000 0.00000 -0.00037 -0.00037 -1.03159 D5 1.03084 -0.00000 -0.00000 -0.00045 -0.00045 1.03039 D6 -0.00154 -0.00000 -0.00000 -0.00050 -0.00051 -0.00205 D7 2.10987 -0.00000 -0.00000 -0.00049 -0.00049 2.10938 D8 -2.11126 -0.00001 -0.00000 -0.00057 -0.00057 -2.11184 D9 0.20944 -0.00065 0.00000 0.00000 -0.00000 0.20944 D10 -2.96051 -0.00036 0.00026 -0.00002 0.00024 -2.96028 D11 3.11826 0.00017 0.00012 0.00014 0.00025 3.11851 D12 -0.03345 0.00017 0.00008 0.00034 0.00042 -0.03303 D13 0.00860 -0.00016 -0.00017 0.00017 -0.00001 0.00859 D14 3.14008 -0.00015 -0.00021 0.00037 0.00015 3.14023 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000846 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-6.878195D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3671 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5049 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3864 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3252 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0824 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0765 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6296 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.7128 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.6576 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.8306 -DE/DX = 0.0 ! ! A5 A(2,3,4) 129.7986 -DE/DX = -0.0001 ! ! A6 A(2,3,12) 107.8721 -DE/DX = 0.0001 ! ! A7 A(4,3,12) 122.3094 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.041 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.91 -DE/DX = 0.0 ! ! A10 A(5,4,6) 119.0465 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.2952 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.0424 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9538 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0653 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0319 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4338 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.0307 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.9404 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.9409 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.0841 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.0627 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.0883 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.8867 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.9665 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 12.0 -DE/DX = -0.0006 ! ! D10 D(1,2,3,12) -169.6248 -DE/DX = -0.0004 ! ! D11 D(2,3,4,5) 178.6629 -DE/DX = 0.0002 ! ! D12 D(2,3,4,6) -1.9167 -DE/DX = 0.0002 ! ! D13 D(12,3,4,5) 0.4927 -DE/DX = -0.0002 ! ! D14 D(12,3,4,6) 179.9131 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02916367 RMS(Int)= 0.00979886 Iteration 2 RMS(Cart)= 0.00059254 RMS(Int)= 0.00979162 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00979162 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00979162 Iteration 1 RMS(Cart)= 0.01046051 RMS(Int)= 0.00350818 Iteration 2 RMS(Cart)= 0.00374952 RMS(Int)= 0.00389037 Iteration 3 RMS(Cart)= 0.00134309 RMS(Int)= 0.00418622 Iteration 4 RMS(Cart)= 0.00048099 RMS(Int)= 0.00430775 Iteration 5 RMS(Cart)= 0.00017224 RMS(Int)= 0.00435304 Iteration 6 RMS(Cart)= 0.00006167 RMS(Int)= 0.00436948 Iteration 7 RMS(Cart)= 0.00002208 RMS(Int)= 0.00437539 Iteration 8 RMS(Cart)= 0.00000791 RMS(Int)= 0.00437751 Iteration 9 RMS(Cart)= 0.00000283 RMS(Int)= 0.00437827 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00437855 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00437864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060419 -0.078944 -0.124392 2 8 0 0.067914 0.019629 1.233232 3 6 0 1.280070 -0.058074 1.901807 4 6 0 2.513673 0.085830 1.439383 5 1 0 3.319361 0.028511 2.159882 6 1 0 2.751241 0.244944 0.401455 7 6 0 -1.513111 0.024644 -0.503640 8 1 0 -1.608861 -0.052879 -1.583497 9 1 0 -2.083787 -0.769786 -0.019072 10 1 0 -1.921037 0.976993 -0.159454 11 8 0 0.853177 -0.226265 -0.888333 12 1 0 1.071583 -0.194603 2.954852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367234 0.000000 3 C 2.429573 1.386489 0.000000 4 C 3.016371 2.455325 1.325262 0.000000 5 H 4.080731 3.380927 2.057379 1.082376 0.000000 6 H 2.878689 2.818309 2.123021 1.076592 1.860555 7 C 1.504950 2.348700 3.687123 4.471473 5.517894 8 H 2.127754 3.278840 4.526951 5.113935 6.189255 9 H 2.140648 2.611754 3.938508 4.898552 5.880402 10 H 2.139657 2.609990 3.945535 4.797615 5.808676 11 O 1.199987 2.275553 2.827615 2.876267 3.929197 12 H 3.282765 2.004301 1.082132 2.110666 2.394632 6 7 8 9 10 6 H 0.000000 7 C 4.364909 0.000000 8 H 4.799919 1.086862 0.000000 9 H 4.958227 1.091603 1.785199 0.000000 10 H 4.762426 1.091712 1.784934 1.759952 0.000000 11 O 2.342699 2.410449 2.564166 3.110754 3.110524 12 H 3.087764 4.323180 5.272710 4.373948 4.475189 11 12 11 O 0.000000 12 H 3.849516 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5663208 2.6047707 2.0335961 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0252872254 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.75D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.001629 -0.035348 -0.002283 Rot= 0.999957 0.008368 -0.000306 0.003926 Ang= 1.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568920585 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445669 0.000571746 -0.000658331 2 8 -0.000088415 -0.001914157 0.000008487 3 6 0.000259004 0.004040810 0.001010306 4 6 -0.000822597 -0.001113700 -0.000259363 5 1 0.000087852 -0.000098267 -0.000228168 6 1 0.000046618 -0.000313088 -0.000338274 7 6 0.000003747 -0.000087085 0.000026073 8 1 -0.000003034 0.000010015 0.000013639 9 1 0.000009832 0.000033877 -0.000016886 10 1 0.000028699 -0.000023668 0.000005334 11 8 0.000035301 0.000069891 0.000540508 12 1 -0.000002676 -0.001176374 -0.000103327 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040810 RMS 0.000850154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002110311 RMS 0.000614729 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00738 0.01898 0.02550 0.03173 0.04239 Eigenvalues --- 0.04910 0.07477 0.07500 0.10381 0.15817 Eigenvalues --- 0.16003 0.16071 0.16445 0.16625 0.20976 Eigenvalues --- 0.25472 0.27804 0.33113 0.34625 0.34648 Eigenvalues --- 0.35204 0.35445 0.35922 0.36113 0.41316 Eigenvalues --- 0.50246 0.56604 0.61714 1.055281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.42700378D-05 EMin= 7.37504247D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01029015 RMS(Int)= 0.00012173 Iteration 2 RMS(Cart)= 0.00014571 RMS(Int)= 0.00004226 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004226 Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58370 -0.00000 0.00000 0.00075 0.00075 2.58445 R2 2.84394 -0.00005 0.00000 -0.00021 -0.00021 2.84373 R3 2.26765 -0.00033 0.00000 -0.00043 -0.00043 2.26722 R4 2.62008 -0.00041 0.00000 0.00055 0.00055 2.62063 R5 2.50438 -0.00052 0.00000 -0.00089 -0.00089 2.50350 R6 2.04493 0.00005 0.00000 0.00005 0.00005 2.04498 R7 2.04539 -0.00008 0.00000 -0.00016 -0.00016 2.04523 R8 2.03446 0.00029 0.00000 0.00042 0.00042 2.03488 R9 2.05387 -0.00001 0.00000 -0.00005 -0.00005 2.05382 R10 2.06283 -0.00004 0.00000 -0.00014 -0.00014 2.06269 R11 2.06304 -0.00003 0.00000 -0.00005 -0.00005 2.06298 A1 1.91333 0.00029 0.00000 -0.00006 -0.00006 1.91326 A2 2.17674 -0.00064 0.00000 -0.00041 -0.00041 2.17634 A3 2.19312 0.00035 0.00000 0.00047 0.00047 2.19359 A4 2.16137 -0.00211 0.00000 -0.00329 -0.00329 2.15808 A5 2.26458 -0.00157 0.00000 -0.00445 -0.00461 2.25998 A6 1.88376 0.00076 0.00000 0.00241 0.00225 1.88601 A7 2.13245 0.00092 0.00000 0.00416 0.00400 2.13645 A8 2.04302 0.00031 0.00000 0.00225 0.00224 2.04526 A9 2.16259 -0.00020 0.00000 -0.00114 -0.00114 2.16145 A10 2.07753 -0.00012 0.00000 -0.00115 -0.00115 2.07638 A11 1.90764 0.00001 0.00000 0.00012 0.00012 1.90775 A12 1.92056 0.00002 0.00000 0.00017 0.00017 1.92073 A13 1.91907 -0.00004 0.00000 -0.00042 -0.00042 1.91865 A14 1.92099 -0.00000 0.00000 0.00019 0.00019 1.92117 A15 1.92042 0.00001 0.00000 -0.00005 -0.00005 1.92037 A16 1.87504 0.00000 0.00000 0.00000 0.00000 1.87504 D1 3.12443 -0.00009 0.00000 -0.00877 -0.00877 3.11566 D2 -0.01654 -0.00008 0.00000 -0.00861 -0.00861 -0.02515 D3 3.14017 -0.00001 0.00000 -0.00110 -0.00110 3.13907 D4 -1.03160 0.00001 0.00000 -0.00069 -0.00069 -1.03229 D5 1.03039 0.00000 0.00000 -0.00084 -0.00084 1.02955 D6 -0.00205 -0.00002 0.00000 -0.00125 -0.00125 -0.00330 D7 2.10937 0.00000 0.00000 -0.00084 -0.00084 2.10852 D8 -2.11183 -0.00001 0.00000 -0.00099 -0.00099 -2.11283 D9 0.31416 -0.00154 0.00000 0.00000 0.00000 0.31416 D10 -2.90180 0.00005 0.00000 0.03307 0.03304 -2.86876 D11 3.09254 0.00101 0.00000 0.01576 0.01577 3.10831 D12 -0.05901 0.00058 0.00000 0.01106 0.01108 -0.04793 D13 0.03456 -0.00076 0.00000 -0.02129 -0.02130 0.01325 D14 -3.11699 -0.00119 0.00000 -0.02598 -0.02600 3.14020 Item Value Threshold Converged? Maximum Force 0.002110 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.026844 0.001800 NO RMS Displacement 0.010342 0.001200 NO Predicted change in Energy=-4.730965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058711 -0.074082 -0.120696 2 8 0 0.065994 0.033834 1.236955 3 6 0 1.277999 -0.046601 1.906084 4 6 0 2.509736 0.087412 1.437104 5 1 0 3.320787 0.016386 2.150197 6 1 0 2.741591 0.247587 0.397817 7 6 0 -1.510659 0.022838 -0.504089 8 1 0 -1.603589 -0.060934 -1.583700 9 1 0 -2.080245 -0.770323 -0.016340 10 1 0 -1.921932 0.975988 -0.166250 11 8 0 0.857329 -0.223924 -0.880857 12 1 0 1.071505 -0.208180 2.955998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367631 0.000000 3 C 2.428041 1.386780 0.000000 4 C 3.008278 2.452509 1.324793 0.000000 5 H 4.072609 3.380531 2.058286 1.082290 0.000000 6 H 2.866010 2.812234 2.122149 1.076814 1.860042 7 C 1.504839 2.348870 3.686512 4.464972 5.512545 8 H 2.127723 3.279114 4.525743 5.105556 6.180408 9 H 2.140618 2.612233 3.936660 4.890412 5.872303 10 H 2.139233 2.609308 3.947127 4.795830 5.811442 11 O 1.199761 2.275473 2.824083 2.863620 3.913268 12 H 3.280460 2.006174 1.082159 2.112563 2.399794 6 7 8 9 10 6 H 0.000000 7 C 4.352652 0.000000 8 H 4.785623 1.086837 0.000000 9 H 4.945480 1.091528 1.785232 0.000000 10 H 4.753650 1.091685 1.784857 1.759869 0.000000 11 O 2.325462 2.410439 2.564502 3.110512 3.110425 12 H 3.088883 4.323558 5.271307 4.368562 4.484569 11 12 11 O 0.000000 12 H 3.842861 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5648047 2.6127882 2.0380721 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1495776593 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.69D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000960 0.006118 0.003485 Rot= 0.999999 0.001448 0.000344 0.000418 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568969355 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133401 0.000666882 -0.000247771 2 8 -0.000098226 -0.001485401 0.000102347 3 6 -0.000017395 0.001596176 0.000303701 4 6 -0.000054863 -0.000767780 -0.000177841 5 1 0.000038276 0.000002750 -0.000026897 6 1 0.000013474 0.000011579 0.000006903 7 6 0.000012105 0.000019635 -0.000005058 8 1 -0.000009545 -0.000000520 -0.000005456 9 1 0.000000973 -0.000004380 -0.000002187 10 1 -0.000004888 -0.000010921 0.000005924 11 8 -0.000035063 -0.000014608 0.000062435 12 1 0.000021752 -0.000013412 -0.000016100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596176 RMS 0.000409084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939928 RMS 0.000189073 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.88D-05 DEPred=-4.73D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-02 DXNew= 2.9348D-01 1.5912D-01 Trust test= 1.03D+00 RLast= 5.30D-02 DXMaxT set to 1.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00737 0.01919 0.02510 0.03196 0.04226 Eigenvalues --- 0.04911 0.07476 0.07503 0.10369 0.15803 Eigenvalues --- 0.16005 0.16072 0.16455 0.16626 0.20927 Eigenvalues --- 0.25472 0.27788 0.33103 0.34625 0.34648 Eigenvalues --- 0.35201 0.35413 0.35922 0.36111 0.40900 Eigenvalues --- 0.50021 0.56344 0.61586 1.054761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.34056339D-07 EMin= 7.36887966D-03 Quartic linear search produced a step of 0.03291. Iteration 1 RMS(Cart)= 0.00079621 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58445 0.00013 0.00002 0.00027 0.00030 2.58474 R2 2.84373 0.00000 -0.00001 0.00002 0.00001 2.84374 R3 2.26722 -0.00006 -0.00001 -0.00006 -0.00007 2.26715 R4 2.62063 -0.00000 0.00002 0.00010 0.00011 2.62075 R5 2.50350 -0.00001 -0.00003 0.00001 -0.00002 2.50347 R6 2.04498 -0.00002 0.00000 -0.00006 -0.00006 2.04493 R7 2.04523 0.00001 -0.00001 0.00004 0.00003 2.04526 R8 2.03488 -0.00000 0.00001 -0.00004 -0.00003 2.03486 R9 2.05382 0.00001 -0.00000 0.00002 0.00002 2.05384 R10 2.06269 0.00000 -0.00000 0.00001 0.00000 2.06269 R11 2.06298 -0.00001 -0.00000 -0.00001 -0.00001 2.06297 A1 1.91326 0.00002 -0.00000 -0.00003 -0.00003 1.91323 A2 2.17634 -0.00004 -0.00001 0.00003 0.00001 2.17635 A3 2.19359 0.00002 0.00002 0.00000 0.00002 2.19361 A4 2.15808 -0.00014 -0.00011 -0.00006 -0.00016 2.15791 A5 2.25998 -0.00016 -0.00015 -0.00041 -0.00057 2.25941 A6 1.88601 0.00009 0.00007 0.00026 0.00033 1.88634 A7 2.13645 0.00008 0.00013 0.00014 0.00027 2.13672 A8 2.04526 0.00005 0.00007 0.00031 0.00038 2.04564 A9 2.16145 -0.00001 -0.00004 -0.00005 -0.00009 2.16136 A10 2.07638 -0.00004 -0.00004 -0.00025 -0.00028 2.07610 A11 1.90775 0.00001 0.00000 0.00009 0.00009 1.90784 A12 1.92073 -0.00001 0.00001 -0.00008 -0.00008 1.92066 A13 1.91865 0.00001 -0.00001 0.00006 0.00005 1.91870 A14 1.92117 -0.00001 0.00001 -0.00005 -0.00004 1.92113 A15 1.92037 -0.00000 -0.00000 0.00003 0.00003 1.92039 A16 1.87504 -0.00000 0.00000 -0.00005 -0.00005 1.87499 D1 3.11566 0.00001 -0.00029 0.00086 0.00057 3.11624 D2 -0.02515 0.00002 -0.00028 0.00106 0.00077 -0.02438 D3 3.13907 0.00000 -0.00004 -0.00053 -0.00057 3.13851 D4 -1.03229 -0.00000 -0.00002 -0.00059 -0.00061 -1.03290 D5 1.02955 -0.00001 -0.00003 -0.00066 -0.00069 1.02886 D6 -0.00330 -0.00000 -0.00004 -0.00073 -0.00077 -0.00408 D7 2.10852 -0.00001 -0.00003 -0.00079 -0.00082 2.10771 D8 -2.11283 -0.00001 -0.00003 -0.00086 -0.00089 -2.11372 D9 0.31416 -0.00094 0.00000 0.00000 -0.00000 0.31416 D10 -2.86876 -0.00051 0.00109 -0.00021 0.00088 -2.86787 D11 3.10831 0.00025 0.00052 -0.00009 0.00043 3.10874 D12 -0.04793 0.00025 0.00036 0.00049 0.00085 -0.04708 D13 0.01325 -0.00024 -0.00070 0.00015 -0.00056 0.01270 D14 3.14020 -0.00023 -0.00086 0.00072 -0.00014 3.14006 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002498 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-1.679563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058587 -0.074519 -0.120473 2 8 0 0.065838 0.033767 1.237332 3 6 0 1.277868 -0.046445 1.906568 4 6 0 2.509332 0.087642 1.436930 5 1 0 3.321061 0.016578 2.149272 6 1 0 2.740493 0.248333 0.397583 7 6 0 -1.510406 0.023008 -0.504221 8 1 0 -1.603185 -0.060461 -1.583877 9 1 0 -2.080324 -0.770124 -0.016809 10 1 0 -1.921503 0.976151 -0.166174 11 8 0 0.857515 -0.225246 -0.880324 12 1 0 1.071702 -0.208682 2.956415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367788 0.000000 3 C 2.428126 1.386840 0.000000 4 C 3.007659 2.452225 1.324781 0.000000 5 H 4.072108 3.380593 2.058523 1.082305 0.000000 6 H 2.864867 2.811582 2.122075 1.076801 1.859888 7 C 1.504843 2.348972 3.686624 4.464364 5.512182 8 H 2.127799 3.279289 4.525910 5.104900 6.179849 9 H 2.140568 2.612493 3.937072 4.890201 5.872459 10 H 2.139264 2.609108 3.946889 4.794965 5.810899 11 O 1.199723 2.275589 2.824080 2.862877 3.912287 12 H 3.280670 2.006437 1.082129 2.112681 2.400383 6 7 8 9 10 6 H 0.000000 7 C 4.351340 0.000000 8 H 4.784252 1.086845 0.000000 9 H 4.944618 1.091529 1.785213 0.000000 10 H 4.752025 1.091677 1.784874 1.759833 0.000000 11 O 2.324420 2.410422 2.564602 3.110216 3.110676 12 H 3.088907 4.323999 5.271740 4.369273 4.484826 11 12 11 O 0.000000 12 H 3.842748 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5634080 2.6132516 2.0383635 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1529368481 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.69D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000042 -0.000568 0.000269 Rot= 1.000000 0.000182 0.000030 0.000082 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568969556 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099257 0.000655231 -0.000152076 2 8 -0.000097149 -0.001455009 0.000069851 3 6 -0.000015888 0.001525140 0.000187821 4 6 0.000006330 -0.000725878 -0.000134708 5 1 0.000010458 0.000003857 -0.000008439 6 1 0.000011120 -0.000001054 0.000001607 7 6 0.000008450 0.000020236 0.000005556 8 1 -0.000000742 -0.000002022 0.000000118 9 1 -0.000000277 -0.000007307 -0.000002412 10 1 -0.000003574 -0.000007205 0.000005802 11 8 -0.000022496 -0.000008432 0.000030019 12 1 0.000004511 0.000002444 -0.000003139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525140 RMS 0.000390969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000916735 RMS 0.000179186 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 4 out of 61 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 DE= -2.02D-07 DEPred=-1.68D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.66D-03 DXMaxT set to 1.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00644 0.01846 0.02604 0.03213 0.04305 Eigenvalues --- 0.04907 0.07435 0.07499 0.10517 0.15100 Eigenvalues --- 0.16007 0.16071 0.16472 0.16617 0.21142 Eigenvalues --- 0.25581 0.27811 0.32962 0.34604 0.34632 Eigenvalues --- 0.35183 0.35388 0.35923 0.36022 0.40503 Eigenvalues --- 0.46844 0.57014 0.61832 1.046591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.52907929D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67614 -0.67614 Iteration 1 RMS(Cart)= 0.00046815 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58474 0.00005 0.00020 -0.00003 0.00017 2.58491 R2 2.84374 -0.00001 0.00001 -0.00003 -0.00002 2.84372 R3 2.26715 -0.00004 -0.00005 0.00000 -0.00005 2.26710 R4 2.62075 -0.00001 0.00008 -0.00008 -0.00001 2.62074 R5 2.50347 0.00000 -0.00002 0.00002 0.00000 2.50348 R6 2.04493 -0.00000 -0.00004 0.00002 -0.00002 2.04491 R7 2.04526 0.00000 0.00002 -0.00001 0.00001 2.04527 R8 2.03486 0.00000 -0.00002 0.00001 -0.00000 2.03485 R9 2.05384 0.00000 0.00001 -0.00001 0.00000 2.05384 R10 2.06269 0.00000 0.00000 0.00001 0.00002 2.06271 R11 2.06297 -0.00000 -0.00001 -0.00000 -0.00001 2.06296 A1 1.91323 -0.00001 -0.00002 -0.00003 -0.00006 1.91317 A2 2.17635 -0.00001 0.00001 -0.00001 -0.00001 2.17634 A3 2.19361 0.00001 0.00001 0.00005 0.00006 2.19367 A4 2.15791 -0.00002 -0.00011 0.00003 -0.00008 2.15783 A5 2.25941 -0.00001 -0.00038 0.00028 -0.00010 2.25931 A6 1.88634 0.00001 0.00022 -0.00013 0.00009 1.88643 A7 2.13672 0.00002 0.00018 -0.00017 0.00002 2.13674 A8 2.04564 0.00001 0.00026 -0.00014 0.00011 2.04576 A9 2.16136 0.00001 -0.00006 0.00011 0.00005 2.16141 A10 2.07610 -0.00002 -0.00019 0.00003 -0.00016 2.07594 A11 1.90784 0.00000 0.00006 -0.00005 0.00002 1.90786 A12 1.92066 -0.00000 -0.00005 -0.00001 -0.00006 1.92060 A13 1.91870 0.00001 0.00003 0.00003 0.00006 1.91876 A14 1.92113 -0.00000 -0.00003 -0.00003 -0.00005 1.92107 A15 1.92039 0.00000 0.00002 0.00004 0.00006 1.92045 A16 1.87499 -0.00000 -0.00003 0.00001 -0.00002 1.87496 D1 3.11624 0.00001 0.00039 0.00008 0.00046 3.11670 D2 -0.02438 0.00001 0.00052 0.00005 0.00058 -0.02380 D3 3.13851 -0.00000 -0.00038 -0.00034 -0.00072 3.13778 D4 -1.03290 -0.00001 -0.00041 -0.00041 -0.00082 -1.03371 D5 1.02886 -0.00001 -0.00046 -0.00038 -0.00084 1.02802 D6 -0.00408 -0.00000 -0.00052 -0.00031 -0.00084 -0.00491 D7 2.10771 -0.00001 -0.00055 -0.00038 -0.00093 2.10678 D8 -2.11372 -0.00001 -0.00060 -0.00035 -0.00096 -2.11468 D9 0.31416 -0.00092 -0.00000 0.00000 -0.00000 0.31416 D10 -2.86787 -0.00051 0.00060 -0.00057 0.00003 -2.86784 D11 3.10874 0.00022 0.00029 -0.00033 -0.00003 3.10871 D12 -0.04708 0.00023 0.00058 -0.00057 0.00000 -0.04708 D13 0.01270 -0.00023 -0.00038 0.00031 -0.00007 0.01263 D14 3.14006 -0.00023 -0.00009 0.00006 -0.00003 3.14003 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001684 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-2.771413D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3678 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5048 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3868 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3248 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0823 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6199 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.6956 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.6844 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6393 -DE/DX = 0.0 ! ! A5 A(2,3,4) 129.4547 -DE/DX = 0.0 ! ! A6 A(2,3,12) 108.0793 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.4253 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.2067 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.8367 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.9517 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3114 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.0455 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9332 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0726 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0304 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4288 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.5471 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -1.3969 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.8232 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.1806 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.9495 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.2335 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.7627 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.1072 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 18.0 -DE/DX = -0.0009 ! ! D10 D(1,2,3,12) -164.3171 -DE/DX = -0.0005 ! ! D11 D(2,3,4,5) 178.1177 -DE/DX = 0.0002 ! ! D12 D(2,3,4,6) -2.6974 -DE/DX = 0.0002 ! ! D13 D(12,3,4,5) 0.7275 -DE/DX = -0.0002 ! ! D14 D(12,3,4,6) 179.9124 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02926066 RMS(Int)= 0.00979805 Iteration 2 RMS(Cart)= 0.00059008 RMS(Int)= 0.00979077 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00979077 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00979077 Iteration 1 RMS(Cart)= 0.01049499 RMS(Int)= 0.00350682 Iteration 2 RMS(Cart)= 0.00376095 RMS(Int)= 0.00388878 Iteration 3 RMS(Cart)= 0.00134671 RMS(Int)= 0.00418436 Iteration 4 RMS(Cart)= 0.00048209 RMS(Int)= 0.00430572 Iteration 5 RMS(Cart)= 0.00017256 RMS(Int)= 0.00435094 Iteration 6 RMS(Cart)= 0.00006177 RMS(Int)= 0.00436734 Iteration 7 RMS(Cart)= 0.00002211 RMS(Int)= 0.00437323 Iteration 8 RMS(Cart)= 0.00000791 RMS(Int)= 0.00437535 Iteration 9 RMS(Cart)= 0.00000283 RMS(Int)= 0.00437611 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00437638 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00437647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062564 -0.104232 -0.123082 2 8 0 0.070619 0.031258 1.231555 3 6 0 1.282091 -0.072944 1.898509 4 6 0 2.511973 0.114991 1.443199 5 1 0 3.321617 0.034414 2.156913 6 1 0 2.744284 0.327755 0.413428 7 6 0 -1.511907 0.032310 -0.504348 8 1 0 -1.611545 -0.072248 -1.581569 9 1 0 -2.105588 -0.730677 0.002565 10 1 0 -1.890349 1.005755 -0.186469 11 8 0 0.845134 -0.302768 -0.882082 12 1 0 1.076039 -0.263614 2.943603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367895 0.000000 3 C 2.428149 1.386850 0.000000 4 C 3.021512 2.451941 1.324854 0.000000 5 H 4.082925 3.380132 2.058632 1.082314 0.000000 6 H 2.890130 2.811713 2.122271 1.076878 1.859866 7 C 1.504860 2.348988 3.686628 4.471173 5.517723 8 H 2.127804 3.279337 4.525934 5.117390 6.190615 9 H 2.140600 2.612821 3.937459 4.910443 5.889069 10 H 2.139366 2.608798 3.946530 4.778045 5.796510 11 O 1.199755 2.275721 2.824082 2.891333 3.934737 12 H 3.275114 2.007219 1.082143 2.111033 2.397984 6 7 8 9 10 6 H 0.000000 7 C 4.364030 0.000000 8 H 4.807625 1.086861 0.000000 9 H 4.980998 1.091589 1.785242 0.000000 10 H 4.722222 1.091724 1.784972 1.759903 0.000000 11 O 2.383837 2.410519 2.564701 3.110058 3.111105 12 H 3.087806 4.321273 5.266584 4.357820 4.495342 11 12 11 O 0.000000 12 H 3.832847 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5581907 2.5963474 2.0365861 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9627506177 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.02D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002309 -0.035569 -0.003181 Rot= 0.999957 0.008383 -0.000440 0.003965 Ang= 1.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568741617 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572891 0.000701226 -0.000805846 2 8 -0.000142971 -0.002254227 -0.000058966 3 6 0.000306063 0.004430096 0.001415683 4 6 -0.001008443 -0.001404099 -0.000361872 5 1 0.000103348 -0.000110037 -0.000288936 6 1 0.000041351 -0.000242175 -0.000457722 7 6 0.000001138 -0.000057277 0.000022789 8 1 -0.000005824 0.000007561 0.000014631 9 1 0.000016984 0.000029087 -0.000017089 10 1 0.000025152 -0.000028749 0.000007710 11 8 0.000069902 0.000108762 0.000658423 12 1 0.000020410 -0.001180168 -0.000128806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430096 RMS 0.000966968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623937 RMS 0.000750339 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00644 0.01846 0.02606 0.03213 0.04304 Eigenvalues --- 0.04907 0.07435 0.07499 0.10507 0.15099 Eigenvalues --- 0.16005 0.16069 0.16464 0.16617 0.21144 Eigenvalues --- 0.25582 0.27811 0.32961 0.34604 0.34632 Eigenvalues --- 0.35183 0.35388 0.35923 0.36022 0.40502 Eigenvalues --- 0.46844 0.57011 0.61832 1.046591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.08453693D-04 EMin= 6.43799450D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01078426 RMS(Int)= 0.00011464 Iteration 2 RMS(Cart)= 0.00014245 RMS(Int)= 0.00004019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004019 Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58495 -0.00002 0.00000 0.00230 0.00230 2.58725 R2 2.84377 -0.00005 0.00000 -0.00054 -0.00054 2.84323 R3 2.26721 -0.00038 0.00000 -0.00095 -0.00095 2.26626 R4 2.62077 -0.00050 0.00000 0.00042 0.00042 2.62119 R5 2.50361 -0.00067 0.00000 -0.00104 -0.00104 2.50257 R6 2.04495 0.00008 0.00000 0.00000 0.00000 2.04495 R7 2.04528 -0.00010 0.00000 -0.00014 -0.00014 2.04514 R8 2.03500 0.00040 0.00000 0.00063 0.00063 2.03563 R9 2.05387 -0.00001 0.00000 -0.00007 -0.00007 2.05380 R10 2.06280 -0.00004 0.00000 0.00004 0.00004 2.06285 R11 2.06306 -0.00003 0.00000 -0.00018 -0.00018 2.06288 A1 1.91313 0.00037 0.00000 -0.00069 -0.00069 1.91244 A2 2.17636 -0.00081 0.00000 -0.00062 -0.00062 2.17574 A3 2.19370 0.00044 0.00000 0.00131 0.00131 2.19500 A4 2.15779 -0.00262 0.00000 -0.00480 -0.00480 2.15299 A5 2.25879 -0.00199 0.00000 -0.00588 -0.00603 2.25276 A6 1.88741 0.00098 0.00000 0.00361 0.00346 1.89087 A7 2.13372 0.00114 0.00000 0.00469 0.00454 2.13826 A8 2.04570 0.00040 0.00000 0.00344 0.00344 2.04914 A9 2.16147 -0.00028 0.00000 -0.00079 -0.00079 2.16068 A10 2.07592 -0.00013 0.00000 -0.00271 -0.00272 2.07321 A11 1.90781 0.00002 0.00000 0.00015 0.00015 1.90797 A12 1.92062 0.00001 0.00000 -0.00052 -0.00052 1.92010 A13 1.91877 -0.00003 0.00000 0.00030 0.00030 1.91907 A14 1.92108 -0.00000 0.00000 -0.00042 -0.00042 1.92065 A15 1.92047 0.00001 0.00000 0.00066 0.00066 1.92113 A16 1.87496 0.00000 0.00000 -0.00018 -0.00018 1.87478 D1 3.11670 -0.00008 0.00000 -0.00401 -0.00401 3.11269 D2 -0.02380 -0.00009 0.00000 -0.00307 -0.00307 -0.02687 D3 3.13778 -0.00001 0.00000 -0.00892 -0.00892 3.12886 D4 -1.03373 0.00000 0.00000 -0.00967 -0.00967 -1.04340 D5 1.02802 -0.00001 0.00000 -0.01003 -0.01003 1.01799 D6 -0.00491 -0.00001 0.00000 -0.00988 -0.00988 -0.01479 D7 2.10676 0.00001 0.00000 -0.01063 -0.01063 2.09614 D8 -2.11467 -0.00001 0.00000 -0.01098 -0.01098 -2.12565 D9 0.41888 -0.00190 0.00000 0.00000 0.00000 0.41888 D10 -2.80939 -0.00012 0.00000 0.03232 0.03229 -2.77710 D11 3.08275 0.00114 0.00000 0.01567 0.01568 3.09843 D12 -0.07304 0.00071 0.00000 0.01088 0.01089 -0.06214 D13 0.03858 -0.00083 0.00000 -0.02050 -0.02052 0.01806 D14 -3.11720 -0.00126 0.00000 -0.02530 -0.02531 3.14067 Item Value Threshold Converged? Maximum Force 0.002624 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.025544 0.001800 NO RMS Displacement 0.010850 0.001200 NO Predicted change in Energy=-5.443683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060547 -0.102807 -0.118257 2 8 0 0.067671 0.043894 1.236920 3 6 0 1.279083 -0.061570 1.904251 4 6 0 2.506274 0.117699 1.439879 5 1 0 3.323500 0.025788 2.143395 6 1 0 2.731414 0.330656 0.408210 7 6 0 -1.508271 0.031940 -0.505137 8 1 0 -1.603662 -0.072281 -1.582740 9 1 0 -2.102374 -0.732735 -0.001224 10 1 0 -1.889833 1.004147 -0.187521 11 8 0 0.849855 -0.309203 -0.871101 12 1 0 1.076694 -0.275529 2.945545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369112 0.000000 3 C 2.426283 1.387074 0.000000 4 C 3.010810 2.448147 1.324302 0.000000 5 H 4.072270 3.379711 2.060209 1.082239 0.000000 6 H 2.874039 2.804375 2.121613 1.077209 1.858595 7 C 1.504573 2.349149 3.685545 4.461728 5.510061 8 H 2.127638 3.279837 4.524316 5.105280 6.178238 9 H 2.139992 2.616343 3.938978 4.903025 5.883439 10 H 2.139260 2.604408 3.943766 4.770742 5.793893 11 O 1.199251 2.276015 2.819244 2.875169 3.913863 12 H 3.272619 2.009865 1.082143 2.113140 2.404657 6 7 8 9 10 6 H 0.000000 7 C 4.347225 0.000000 8 H 4.787391 1.086825 0.000000 9 H 4.966280 1.091611 1.784966 0.000000 10 H 4.707909 1.091630 1.785281 1.759727 0.000000 11 O 2.363539 2.410616 2.565601 3.106722 3.114171 12 H 3.089276 4.322475 5.266021 4.358779 4.500439 11 12 11 O 0.000000 12 H 3.823530 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5507369 2.6068860 2.0429288 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1173301285 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.97D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000925 0.001815 0.004745 Rot= 0.999996 0.002555 0.000472 0.000944 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568800468 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068196 0.000847530 0.000206628 2 8 -0.000139199 -0.001824116 -0.000252240 3 6 0.000093775 0.002084005 0.000493386 4 6 0.000034976 -0.001010504 -0.000281507 5 1 -0.000023392 -0.000020387 0.000008571 6 1 -0.000085878 0.000036341 -0.000037039 7 6 -0.000060795 -0.000033563 -0.000057148 8 1 -0.000028139 0.000006559 -0.000018276 9 1 0.000021645 0.000006733 -0.000010758 10 1 0.000015380 -0.000004406 -0.000007894 11 8 0.000103228 -0.000008903 -0.000053417 12 1 0.000000202 -0.000079287 0.000009694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002084005 RMS 0.000524781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208676 RMS 0.000248484 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.89D-05 DEPred=-5.44D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 2.9348D-01 1.7031D-01 Trust test= 1.08D+00 RLast= 5.68D-02 DXMaxT set to 1.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00642 0.01821 0.02508 0.03258 0.04245 Eigenvalues --- 0.04908 0.07432 0.07502 0.10464 0.15157 Eigenvalues --- 0.16006 0.16070 0.16490 0.16617 0.21059 Eigenvalues --- 0.25656 0.27803 0.33037 0.34605 0.34631 Eigenvalues --- 0.35182 0.35354 0.35922 0.36027 0.39991 Eigenvalues --- 0.46988 0.56304 0.61391 1.047631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.98588443D-07 EMin= 6.42003080D-03 Quartic linear search produced a step of 0.08856. Iteration 1 RMS(Cart)= 0.00147827 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58725 -0.00016 0.00020 -0.00037 -0.00017 2.58708 R2 2.84323 0.00007 -0.00005 0.00026 0.00021 2.84344 R3 2.26626 0.00011 -0.00008 0.00014 0.00006 2.26632 R4 2.62119 0.00003 0.00004 0.00024 0.00027 2.62146 R5 2.50257 -0.00010 -0.00009 -0.00009 -0.00019 2.50238 R6 2.04495 0.00003 0.00000 0.00005 0.00005 2.04501 R7 2.04514 -0.00001 -0.00001 -0.00002 -0.00003 2.04510 R8 2.03563 0.00002 0.00006 -0.00001 0.00005 2.03568 R9 2.05380 0.00002 -0.00001 0.00006 0.00005 2.05386 R10 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 R11 2.06288 -0.00001 -0.00002 -0.00002 -0.00004 2.06284 A1 1.91244 0.00013 -0.00006 0.00034 0.00027 1.91271 A2 2.17574 -0.00009 -0.00005 -0.00004 -0.00009 2.17565 A3 2.19500 -0.00004 0.00012 -0.00030 -0.00018 2.19482 A4 2.15299 -0.00017 -0.00043 0.00036 -0.00007 2.15292 A5 2.25276 -0.00025 -0.00053 -0.00037 -0.00092 2.25184 A6 1.89087 0.00012 0.00031 0.00005 0.00034 1.89121 A7 2.13826 0.00016 0.00040 0.00034 0.00073 2.13899 A8 2.04914 0.00003 0.00030 0.00006 0.00036 2.04951 A9 2.16068 -0.00011 -0.00007 -0.00068 -0.00075 2.15993 A10 2.07321 0.00008 -0.00024 0.00064 0.00040 2.07361 A11 1.90797 0.00004 0.00001 0.00027 0.00028 1.90825 A12 1.92010 -0.00002 -0.00005 -0.00013 -0.00018 1.91993 A13 1.91907 -0.00002 0.00003 -0.00013 -0.00010 1.91896 A14 1.92065 -0.00001 -0.00004 -0.00002 -0.00005 1.92060 A15 1.92113 -0.00001 0.00006 -0.00010 -0.00004 1.92109 A16 1.87478 0.00002 -0.00002 0.00010 0.00008 1.87486 D1 3.11269 -0.00004 -0.00035 -0.00164 -0.00200 3.11070 D2 -0.02687 -0.00003 -0.00027 -0.00162 -0.00189 -0.02876 D3 3.12886 -0.00000 -0.00079 -0.00004 -0.00083 3.12803 D4 -1.04340 0.00001 -0.00086 0.00003 -0.00082 -1.04423 D5 1.01799 0.00000 -0.00089 -0.00000 -0.00089 1.01710 D6 -0.01479 -0.00001 -0.00087 -0.00006 -0.00093 -0.01572 D7 2.09614 -0.00000 -0.00094 0.00001 -0.00093 2.09521 D8 -2.12565 -0.00000 -0.00097 -0.00003 -0.00100 -2.12665 D9 0.41888 -0.00121 0.00000 0.00000 0.00000 0.41888 D10 -2.77710 -0.00059 0.00286 0.00048 0.00334 -2.77376 D11 3.09843 0.00036 0.00139 0.00037 0.00176 3.10019 D12 -0.06214 0.00038 0.00096 0.00191 0.00288 -0.05927 D13 0.01806 -0.00033 -0.00182 -0.00016 -0.00198 0.01608 D14 3.14067 -0.00032 -0.00224 0.00138 -0.00086 3.13981 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.004413 0.001800 NO RMS Displacement 0.001479 0.001200 NO Predicted change in Energy=-7.512661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060261 -0.101863 -0.117739 2 8 0 0.067751 0.046230 1.237217 3 6 0 1.278990 -0.060169 1.905016 4 6 0 2.505990 0.117087 1.439648 5 1 0 3.323928 0.023488 2.142085 6 1 0 2.729727 0.331046 0.407855 7 6 0 -1.508038 0.031606 -0.505292 8 1 0 -1.603190 -0.072890 -1.582919 9 1 0 -2.101544 -0.733499 -0.001395 10 1 0 -1.890454 1.003544 -0.187953 11 8 0 0.850404 -0.308567 -0.870230 12 1 0 1.076502 -0.276012 2.945931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369023 0.000000 3 C 2.426287 1.387219 0.000000 4 C 3.009823 2.447653 1.324204 0.000000 5 H 4.071271 3.379643 2.060332 1.082221 0.000000 6 H 2.871879 2.802691 2.121127 1.077234 1.858823 7 C 1.504683 2.349397 3.685856 4.461224 5.509680 8 H 2.127962 3.280153 4.524690 5.104641 6.177494 9 H 2.139938 2.616864 3.939009 4.901986 5.882455 10 H 2.139266 2.604252 3.944285 4.771123 5.794771 11 O 1.199283 2.275908 2.819109 2.873618 3.911856 12 H 3.272404 2.010254 1.082170 2.113492 2.405574 6 7 8 9 10 6 H 0.000000 7 C 4.345360 0.000000 8 H 4.785448 1.086854 0.000000 9 H 4.964063 1.091580 1.784931 0.000000 10 H 4.706730 1.091609 1.785262 1.759738 0.000000 11 O 2.361029 2.410632 2.565852 3.106354 3.114392 12 H 3.089256 4.322663 5.266165 4.358440 4.501258 11 12 11 O 0.000000 12 H 3.822991 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5516967 2.6076129 2.0432901 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1289633747 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000303 0.000993 0.000418 Rot= 1.000000 0.000174 0.000041 0.000098 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568801315 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083962 0.000828033 0.000111811 2 8 -0.000190769 -0.001767186 -0.000123650 3 6 -0.000004947 0.001836331 0.000354039 4 6 0.000101167 -0.000879241 -0.000262844 5 1 -0.000014555 -0.000009522 0.000013615 6 1 -0.000030164 0.000006507 0.000004482 7 6 -0.000008977 -0.000009558 -0.000018107 8 1 0.000005249 0.000002741 0.000003780 9 1 0.000000956 -0.000003085 0.000000030 10 1 -0.000001938 0.000002049 -0.000000767 11 8 0.000059381 -0.000013216 -0.000079261 12 1 0.000000634 0.000006147 -0.000003128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836331 RMS 0.000478474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001140296 RMS 0.000224024 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 5 out of 61 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 DE= -8.46D-07 DEPred=-7.51D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.51D-03 DXMaxT set to 1.75D-01 ITU= 0 1 0 Eigenvalues --- 0.00643 0.01662 0.02692 0.03233 0.04240 Eigenvalues --- 0.04908 0.07432 0.07508 0.10345 0.14908 Eigenvalues --- 0.16014 0.16076 0.16488 0.16621 0.20758 Eigenvalues --- 0.25072 0.27752 0.33025 0.34605 0.34639 Eigenvalues --- 0.35152 0.35325 0.35918 0.36023 0.40468 Eigenvalues --- 0.46353 0.54922 0.62049 1.042741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.19997943D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18050 -0.18050 Iteration 1 RMS(Cart)= 0.00057247 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58708 -0.00012 -0.00003 -0.00027 -0.00030 2.58678 R2 2.84344 0.00001 0.00004 0.00001 0.00005 2.84349 R3 2.26632 0.00010 0.00001 0.00010 0.00011 2.26643 R4 2.62146 0.00002 0.00005 0.00003 0.00008 2.62155 R5 2.50238 0.00002 -0.00003 0.00005 0.00002 2.50240 R6 2.04501 -0.00000 0.00001 -0.00002 -0.00001 2.04500 R7 2.04510 -0.00000 -0.00001 -0.00001 -0.00001 2.04509 R8 2.03568 -0.00001 0.00001 -0.00003 -0.00002 2.03566 R9 2.05386 -0.00000 0.00001 -0.00002 -0.00001 2.05384 R10 2.06279 0.00000 -0.00001 0.00001 -0.00000 2.06279 R11 2.06284 0.00000 -0.00001 0.00002 0.00001 2.06285 A1 1.91271 0.00002 0.00005 0.00004 0.00009 1.91280 A2 2.17565 0.00002 -0.00002 0.00010 0.00008 2.17573 A3 2.19482 -0.00004 -0.00003 -0.00014 -0.00017 2.19465 A4 2.15292 -0.00001 -0.00001 0.00004 0.00002 2.15294 A5 2.25184 -0.00003 -0.00017 -0.00001 -0.00018 2.25166 A6 1.89121 0.00001 0.00006 -0.00002 0.00004 1.89125 A7 2.13899 0.00004 0.00013 0.00002 0.00015 2.13914 A8 2.04951 -0.00001 0.00007 -0.00012 -0.00006 2.04945 A9 2.15993 -0.00002 -0.00014 -0.00010 -0.00023 2.15970 A10 2.07361 0.00003 0.00007 0.00022 0.00029 2.07390 A11 1.90825 -0.00001 0.00005 -0.00011 -0.00006 1.90820 A12 1.91993 -0.00000 -0.00003 0.00003 0.00000 1.91993 A13 1.91896 0.00000 -0.00002 0.00003 0.00002 1.91898 A14 1.92060 0.00000 -0.00001 0.00004 0.00003 1.92062 A15 1.92109 0.00000 -0.00001 -0.00001 -0.00002 1.92107 A16 1.87486 0.00000 0.00001 0.00002 0.00004 1.87490 D1 3.11070 -0.00001 -0.00036 -0.00058 -0.00094 3.10976 D2 -0.02876 -0.00001 -0.00034 -0.00062 -0.00096 -0.02973 D3 3.12803 -0.00000 -0.00015 -0.00003 -0.00018 3.12785 D4 -1.04423 -0.00000 -0.00015 -0.00004 -0.00019 -1.04441 D5 1.01710 0.00000 -0.00016 0.00003 -0.00013 1.01697 D6 -0.01572 -0.00000 -0.00017 0.00001 -0.00016 -0.01588 D7 2.09521 -0.00000 -0.00017 0.00001 -0.00016 2.09504 D8 -2.12665 0.00000 -0.00018 0.00007 -0.00011 -2.12676 D9 0.41888 -0.00114 0.00000 0.00000 -0.00000 0.41888 D10 -2.77376 -0.00064 0.00060 -0.00035 0.00026 -2.77350 D11 3.10019 0.00029 0.00032 0.00001 0.00033 3.10052 D12 -0.05927 0.00029 0.00052 -0.00008 0.00043 -0.05883 D13 0.01608 -0.00028 -0.00036 0.00040 0.00005 0.01613 D14 3.13981 -0.00028 -0.00016 0.00031 0.00015 3.13996 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001644 0.001800 YES RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-6.024374D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.369 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.5047 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1993 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3872 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3242 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0822 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.5904 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.6558 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.7538 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.353 -DE/DX = 0.0 ! ! A5 A(2,3,4) 129.0209 -DE/DX = 0.0 ! ! A6 A(2,3,12) 108.3586 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.5552 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.428 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.7551 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.8092 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3348 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.0036 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9486 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0422 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0704 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4217 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.2298 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -1.6481 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.223 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.8298 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.2755 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.9008 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.0464 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.8483 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 24.0001 -DE/DX = -0.0011 ! ! D10 D(1,2,3,12) -158.9248 -DE/DX = -0.0006 ! ! D11 D(2,3,4,5) 177.6278 -DE/DX = 0.0003 ! ! D12 D(2,3,4,6) -3.3958 -DE/DX = 0.0003 ! ! D13 D(12,3,4,5) 0.9216 -DE/DX = -0.0003 ! ! D14 D(12,3,4,6) 179.898 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02938986 RMS(Int)= 0.00979696 Iteration 2 RMS(Cart)= 0.00058672 RMS(Int)= 0.00978964 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00978964 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00978964 Iteration 1 RMS(Cart)= 0.01053994 RMS(Int)= 0.00350523 Iteration 2 RMS(Cart)= 0.00377591 RMS(Int)= 0.00388694 Iteration 3 RMS(Cart)= 0.00135153 RMS(Int)= 0.00418221 Iteration 4 RMS(Cart)= 0.00048362 RMS(Int)= 0.00430339 Iteration 5 RMS(Cart)= 0.00017303 RMS(Int)= 0.00434852 Iteration 6 RMS(Cart)= 0.00006191 RMS(Int)= 0.00436488 Iteration 7 RMS(Cart)= 0.00002215 RMS(Int)= 0.00437076 Iteration 8 RMS(Cart)= 0.00000792 RMS(Int)= 0.00437287 Iteration 9 RMS(Cart)= 0.00000284 RMS(Int)= 0.00437362 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00437389 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00437399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065338 -0.130566 -0.120883 2 8 0 0.074087 0.044792 1.229544 3 6 0 1.284469 -0.085979 1.894682 4 6 0 2.509665 0.143774 1.447643 5 1 0 3.324747 0.040561 2.152046 6 1 0 2.734748 0.409102 0.428076 7 6 0 -1.510047 0.040301 -0.505404 8 1 0 -1.613679 -0.085961 -1.579922 9 1 0 -2.125277 -0.693569 0.018606 10 1 0 -1.859649 1.031142 -0.209182 11 8 0 0.834495 -0.383875 -0.872345 12 1 0 1.081583 -0.329721 2.929362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368883 0.000000 3 C 2.426204 1.387276 0.000000 4 C 3.027569 2.447326 1.324287 0.000000 5 H 4.085114 3.379026 2.060336 1.082217 0.000000 6 H 2.903976 2.802533 2.121167 1.077301 1.859030 7 C 1.504738 2.349370 3.685875 4.470255 5.516998 8 H 2.127945 3.280053 4.524615 5.120635 6.191256 9 H 2.140042 2.617011 3.938933 4.921989 5.898582 10 H 2.139372 2.604256 3.944575 4.756405 5.782266 11 O 1.199400 2.275942 2.819159 2.909803 3.940614 12 H 3.264825 2.011141 1.082190 2.111660 2.402730 6 7 8 9 10 6 H 0.000000 7 C 4.361844 0.000000 8 H 4.815181 1.086864 0.000000 9 H 5.000340 1.091632 1.784997 0.000000 10 H 4.679905 1.091666 1.785315 1.759850 0.000000 11 O 2.435338 2.410695 2.565731 3.106438 3.114558 12 H 3.087919 4.318689 5.259040 4.346129 4.511457 11 12 11 O 0.000000 12 H 3.810113 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5474400 2.5861962 2.0408056 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8945607264 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.27D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002832 -0.034270 -0.004126 Rot= 0.999959 0.008169 -0.000575 0.003928 Ang= 1.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568529894 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000650705 0.000797186 -0.000788367 2 8 -0.000225081 -0.002482781 -0.000225259 3 6 0.000327387 0.004685925 0.001853292 4 6 -0.001097029 -0.001639514 -0.000511471 5 1 0.000115335 -0.000133463 -0.000325820 6 1 0.000018615 -0.000159543 -0.000533340 7 6 -0.000000464 -0.000044743 0.000005259 8 1 -0.000003935 0.000008287 0.000016883 9 1 0.000021553 0.000030380 -0.000013454 10 1 0.000017470 -0.000027668 0.000004290 11 8 0.000127295 0.000145616 0.000683091 12 1 0.000048147 -0.001179680 -0.000165103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004685925 RMS 0.001053786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002948317 RMS 0.000848592 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00643 0.01662 0.02695 0.03233 0.04239 Eigenvalues --- 0.04908 0.07433 0.07508 0.10337 0.14909 Eigenvalues --- 0.16010 0.16072 0.16481 0.16621 0.20760 Eigenvalues --- 0.25072 0.27752 0.33025 0.34605 0.34639 Eigenvalues --- 0.35152 0.35325 0.35918 0.36023 0.40468 Eigenvalues --- 0.46351 0.54919 0.62049 1.042741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.28801564D-04 EMin= 6.43349215D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01350267 RMS(Int)= 0.00015195 Iteration 2 RMS(Cart)= 0.00019277 RMS(Int)= 0.00004665 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004665 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58681 -0.00011 0.00000 -0.00014 -0.00014 2.58668 R2 2.84354 -0.00004 0.00000 -0.00015 -0.00015 2.84339 R3 2.26654 -0.00036 0.00000 -0.00009 -0.00009 2.26645 R4 2.62157 -0.00051 0.00000 0.00125 0.00125 2.62282 R5 2.50254 -0.00076 0.00000 -0.00104 -0.00104 2.50150 R6 2.04504 0.00010 0.00000 0.00000 0.00000 2.04505 R7 2.04509 -0.00011 0.00000 -0.00025 -0.00025 2.04484 R8 2.03580 0.00047 0.00000 0.00060 0.00060 2.03640 R9 2.05387 -0.00002 0.00000 -0.00017 -0.00017 2.05370 R10 2.06288 -0.00004 0.00000 0.00004 0.00004 2.06292 R11 2.06295 -0.00003 0.00000 -0.00012 -0.00012 2.06283 A1 1.91276 0.00044 0.00000 0.00008 0.00008 1.91284 A2 2.17575 -0.00091 0.00000 -0.00005 -0.00005 2.17570 A3 2.19467 0.00047 0.00000 -0.00004 -0.00004 2.19463 A4 2.15290 -0.00295 0.00000 -0.00509 -0.00509 2.14781 A5 2.25106 -0.00229 0.00000 -0.00808 -0.00825 2.24282 A6 1.89238 0.00115 0.00000 0.00458 0.00441 1.89679 A7 2.13563 0.00130 0.00000 0.00641 0.00624 2.14187 A8 2.04940 0.00045 0.00000 0.00331 0.00331 2.05271 A9 2.15977 -0.00034 0.00000 -0.00296 -0.00297 2.15680 A10 2.07389 -0.00012 0.00000 -0.00040 -0.00040 2.07348 A11 1.90815 0.00002 0.00000 -0.00030 -0.00030 1.90785 A12 1.91995 0.00000 0.00000 -0.00060 -0.00060 1.91935 A13 1.91898 -0.00002 0.00000 0.00050 0.00050 1.91949 A14 1.92062 0.00000 0.00000 -0.00025 -0.00025 1.92038 A15 1.92109 0.00000 0.00000 0.00053 0.00053 1.92162 A16 1.87490 0.00000 0.00000 0.00012 0.00012 1.87502 D1 3.10976 -0.00008 0.00000 -0.01128 -0.01128 3.09847 D2 -0.02973 -0.00010 0.00000 -0.01076 -0.01076 -0.04048 D3 3.12785 -0.00001 0.00000 -0.01023 -0.01023 3.11762 D4 -1.04443 -0.00000 0.00000 -0.01110 -0.01110 -1.05553 D5 1.01697 -0.00002 0.00000 -0.01102 -0.01102 1.00595 D6 -0.01588 0.00000 0.00000 -0.01077 -0.01077 -0.02665 D7 2.09503 0.00001 0.00000 -0.01164 -0.01164 2.08339 D8 -2.12676 0.00000 0.00000 -0.01155 -0.01155 -2.13831 D9 0.52360 -0.00221 0.00000 0.00000 0.00000 0.52360 D10 -2.71508 -0.00025 0.00000 0.03481 0.03477 -2.68031 D11 3.07457 0.00127 0.00000 0.01955 0.01957 3.09415 D12 -0.08478 0.00084 0.00000 0.01588 0.01590 -0.06888 D13 0.04207 -0.00088 0.00000 -0.01931 -0.01933 0.02273 D14 -3.11728 -0.00131 0.00000 -0.02298 -0.02300 -3.14029 Item Value Threshold Converged? Maximum Force 0.002948 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.035170 0.001800 NO RMS Displacement 0.013565 0.001200 NO Predicted change in Energy=-6.472916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062459 -0.125206 -0.114300 2 8 0 0.071500 0.063403 1.234821 3 6 0 1.280966 -0.072618 1.901948 4 6 0 2.503839 0.143622 1.443581 5 1 0 3.327165 0.024475 2.135567 6 1 0 2.718800 0.410662 0.421943 7 6 0 -1.505982 0.038684 -0.505930 8 1 0 -1.603336 -0.087884 -1.580908 9 1 0 -2.119573 -0.699124 0.014504 10 1 0 -1.862584 1.027271 -0.210762 11 8 0 0.840669 -0.384183 -0.859782 12 1 0 1.080797 -0.339101 2.931539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368811 0.000000 3 C 2.423389 1.387937 0.000000 4 C 3.014158 2.442599 1.323736 0.000000 5 H 4.071100 3.378197 2.061780 1.082084 0.000000 6 H 2.882726 2.790977 2.119278 1.077619 1.858966 7 C 1.504658 2.349314 3.684746 4.459852 5.507906 8 H 2.127589 3.279679 4.522137 5.105881 6.175326 9 H 2.139554 2.621339 3.939368 4.912068 5.889776 10 H 2.139616 2.599890 3.944009 4.752192 5.783109 11 O 1.199355 2.275810 2.813909 2.889670 3.914304 12 H 3.260356 2.014831 1.082192 2.114731 2.410794 6 7 8 9 10 6 H 0.000000 7 C 4.341440 0.000000 8 H 4.789658 1.086773 0.000000 9 H 4.980710 1.091652 1.784784 0.000000 10 H 4.665790 1.091601 1.785520 1.759894 0.000000 11 O 2.408728 2.410560 2.565342 3.102676 3.117853 12 H 3.089218 4.318605 5.256412 4.345236 4.517136 11 12 11 O 0.000000 12 H 3.799185 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5449799 2.5991988 2.0482138 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0950423873 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.18D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.001740 0.006021 0.005579 Rot= 0.999997 0.002353 0.000534 0.000939 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568599564 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311666 0.000852450 -0.000793746 2 8 -0.000161951 -0.002073360 0.000444083 3 6 0.000149462 0.002387343 0.000473886 4 6 -0.000311752 -0.001161686 -0.000211375 5 1 0.000085495 0.000045982 -0.000082275 6 1 0.000090488 0.000003784 -0.000060430 7 6 0.000026143 0.000032154 -0.000010191 8 1 -0.000056866 -0.000005897 -0.000044805 9 1 0.000009413 0.000017966 -0.000010270 10 1 0.000005297 -0.000028284 0.000007207 11 8 -0.000156033 0.000041221 0.000308562 12 1 0.000008639 -0.000111671 -0.000020647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387343 RMS 0.000614287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001393094 RMS 0.000297190 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.97D-05 DEPred=-6.47D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 2.9348D-01 1.8738D-01 Trust test= 1.08D+00 RLast= 6.25D-02 DXMaxT set to 1.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.01728 0.02560 0.03218 0.04230 Eigenvalues --- 0.04907 0.07430 0.07512 0.10336 0.14838 Eigenvalues --- 0.16014 0.16083 0.16489 0.16624 0.20774 Eigenvalues --- 0.25072 0.27826 0.33008 0.34596 0.34639 Eigenvalues --- 0.35129 0.35292 0.35921 0.36014 0.39440 Eigenvalues --- 0.46175 0.54851 0.61500 1.040971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.84451539D-06 EMin= 6.35996016D-03 Quartic linear search produced a step of 0.08308. Iteration 1 RMS(Cart)= 0.00288009 RMS(Int)= 0.00000515 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58668 0.00040 -0.00001 0.00118 0.00117 2.58784 R2 2.84339 0.00003 -0.00001 0.00001 -0.00001 2.84338 R3 2.26645 -0.00032 -0.00001 -0.00038 -0.00039 2.26607 R4 2.62282 -0.00005 0.00010 0.00004 0.00014 2.62296 R5 2.50150 -0.00018 -0.00009 -0.00019 -0.00028 2.50122 R6 2.04505 0.00001 0.00000 -0.00005 -0.00005 2.04499 R7 2.04484 0.00001 -0.00002 0.00008 0.00005 2.04490 R8 2.03640 0.00008 0.00005 0.00009 0.00014 2.03654 R9 2.05370 0.00005 -0.00001 0.00015 0.00013 2.05383 R10 2.06292 -0.00002 0.00000 -0.00003 -0.00003 2.06290 R11 2.06283 -0.00003 -0.00001 -0.00008 -0.00009 2.06274 A1 1.91284 0.00012 0.00001 0.00013 0.00014 1.91298 A2 2.17570 -0.00022 -0.00000 -0.00044 -0.00044 2.17526 A3 2.19463 0.00010 -0.00000 0.00031 0.00031 2.19494 A4 2.14781 -0.00030 -0.00042 -0.00027 -0.00069 2.14712 A5 2.24282 -0.00020 -0.00069 -0.00018 -0.00088 2.24193 A6 1.89679 0.00010 0.00037 0.00018 0.00053 1.89732 A7 2.14187 0.00014 0.00052 0.00002 0.00052 2.14239 A8 2.05271 0.00012 0.00028 0.00077 0.00104 2.05375 A9 2.15680 0.00002 -0.00025 0.00046 0.00022 2.15702 A10 2.07348 -0.00014 -0.00003 -0.00121 -0.00125 2.07224 A11 1.90785 0.00008 -0.00002 0.00057 0.00054 1.90839 A12 1.91935 -0.00001 -0.00005 -0.00019 -0.00024 1.91911 A13 1.91949 -0.00002 0.00004 -0.00002 0.00002 1.91951 A14 1.92038 -0.00003 -0.00002 -0.00022 -0.00024 1.92013 A15 1.92162 -0.00002 0.00004 0.00009 0.00013 1.92175 A16 1.87502 -0.00001 0.00001 -0.00024 -0.00023 1.87479 D1 3.09847 0.00006 -0.00094 0.00429 0.00335 3.10182 D2 -0.04048 0.00006 -0.00089 0.00463 0.00374 -0.03674 D3 3.11762 0.00000 -0.00085 -0.00077 -0.00162 3.11599 D4 -1.05553 0.00001 -0.00092 -0.00081 -0.00173 -1.05726 D5 1.00595 -0.00002 -0.00092 -0.00122 -0.00214 1.00381 D6 -0.02665 0.00000 -0.00089 -0.00113 -0.00202 -0.02867 D7 2.08339 0.00001 -0.00097 -0.00116 -0.00213 2.08126 D8 -2.13831 -0.00002 -0.00096 -0.00158 -0.00254 -2.14084 D9 0.52360 -0.00139 0.00000 0.00000 0.00000 0.52360 D10 -2.68031 -0.00070 0.00289 0.00022 0.00311 -2.67720 D11 3.09415 0.00037 0.00163 -0.00095 0.00067 3.09482 D12 -0.06888 0.00037 0.00132 0.00002 0.00134 -0.06753 D13 0.02273 -0.00041 -0.00161 -0.00121 -0.00282 0.01992 D14 -3.14029 -0.00040 -0.00191 -0.00024 -0.00215 3.14075 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.009745 0.001800 NO RMS Displacement 0.002880 0.001200 NO Predicted change in Energy=-1.347751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062527 -0.127330 -0.113428 2 8 0 0.070903 0.062212 1.236240 3 6 0 1.280803 -0.072463 1.903008 4 6 0 2.502733 0.144969 1.443115 5 1 0 3.327831 0.026736 2.133189 6 1 0 2.716285 0.412996 0.421364 7 6 0 -1.505322 0.039495 -0.506488 8 1 0 -1.602346 -0.086079 -1.581682 9 1 0 -2.120595 -0.697684 0.012820 10 1 0 -1.860566 1.028297 -0.210580 11 8 0 0.840693 -0.389340 -0.857407 12 1 0 1.081912 -0.341809 2.932071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369428 0.000000 3 C 2.423543 1.388011 0.000000 4 C 3.012894 2.442016 1.323590 0.000000 5 H 4.070080 3.378366 2.062316 1.082113 0.000000 6 H 2.880929 2.790183 2.119328 1.077691 1.858367 7 C 1.504654 2.349915 3.685199 4.458315 5.507033 8 H 2.128030 3.280615 4.522808 5.104356 6.174110 9 H 2.139366 2.622377 3.941221 4.912328 5.891188 10 H 2.139593 2.599457 3.942984 4.749037 5.780643 11 O 1.199150 2.275925 2.813183 2.887951 3.911858 12 H 3.260492 2.015246 1.082163 2.114870 2.412092 6 7 8 9 10 6 H 0.000000 7 C 4.338477 0.000000 8 H 4.786632 1.086842 0.000000 9 H 4.979552 1.091639 1.784679 0.000000 10 H 4.661064 1.091553 1.785618 1.759697 0.000000 11 O 2.407664 2.410567 2.566122 3.101871 3.118474 12 H 3.089427 4.320053 5.257814 4.347957 4.517923 11 12 11 O 0.000000 12 H 3.797446 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5419210 2.5999039 2.0491346 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1018824420 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.19D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000123 -0.002527 0.001029 Rot= 1.000000 0.000644 0.000069 0.000264 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568601140 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236040 0.000879884 -0.000399492 2 8 -0.000221161 -0.001997171 0.000204127 3 6 0.000026592 0.002116708 0.000333890 4 6 -0.000026198 -0.001024688 -0.000246528 5 1 0.000010210 0.000014599 -0.000018841 6 1 0.000025409 0.000003560 -0.000021422 7 6 0.000008725 0.000013783 0.000030298 8 1 -0.000002783 -0.000004495 0.000002157 9 1 -0.000001342 -0.000001031 -0.000001516 10 1 0.000003223 -0.000000414 0.000002625 11 8 -0.000054780 0.000014925 0.000098578 12 1 -0.000003935 -0.000015660 0.000016124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116708 RMS 0.000547453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310266 RMS 0.000257510 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 6 out of 61 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 DE= -1.58D-06 DEPred=-1.35D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-03 DXNew= 3.1514D-01 2.7141D-02 Trust test= 1.17D+00 RLast= 9.05D-03 DXMaxT set to 1.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00640 0.01593 0.02550 0.03208 0.04293 Eigenvalues --- 0.04907 0.07417 0.07517 0.10394 0.14289 Eigenvalues --- 0.16001 0.16089 0.16497 0.16617 0.20830 Eigenvalues --- 0.25068 0.27810 0.32858 0.34600 0.34646 Eigenvalues --- 0.35167 0.35439 0.35917 0.36087 0.39503 Eigenvalues --- 0.44098 0.55103 0.60767 1.026681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.14701264D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22582 -0.22582 Iteration 1 RMS(Cart)= 0.00100809 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58784 0.00012 0.00026 0.00018 0.00045 2.58829 R2 2.84338 -0.00002 -0.00000 -0.00009 -0.00009 2.84329 R3 2.26607 -0.00011 -0.00009 -0.00008 -0.00016 2.26590 R4 2.62296 -0.00005 0.00003 -0.00014 -0.00011 2.62285 R5 2.50122 -0.00006 -0.00006 -0.00005 -0.00011 2.50111 R6 2.04499 0.00002 -0.00001 0.00007 0.00005 2.04504 R7 2.04490 -0.00001 0.00001 -0.00002 -0.00001 2.04489 R8 2.03654 0.00003 0.00003 0.00005 0.00008 2.03662 R9 2.05383 -0.00000 0.00003 -0.00003 -0.00000 2.05383 R10 2.06290 0.00000 -0.00001 0.00002 0.00001 2.06291 R11 2.06274 -0.00000 -0.00002 0.00001 -0.00001 2.06273 A1 1.91298 -0.00003 0.00003 -0.00025 -0.00021 1.91276 A2 2.17526 -0.00003 -0.00010 -0.00001 -0.00011 2.17515 A3 2.19494 0.00006 0.00007 0.00026 0.00033 2.19527 A4 2.14712 -0.00004 -0.00016 -0.00005 -0.00021 2.14691 A5 2.24193 0.00001 -0.00020 0.00020 0.00000 2.24194 A6 1.89732 -0.00001 0.00012 -0.00007 0.00005 1.89737 A7 2.14239 0.00003 0.00012 -0.00016 -0.00004 2.14235 A8 2.05375 0.00002 0.00024 -0.00003 0.00021 2.05396 A9 2.15702 0.00001 0.00005 0.00014 0.00019 2.15720 A10 2.07224 -0.00003 -0.00028 -0.00011 -0.00039 2.07184 A11 1.90839 0.00000 0.00012 -0.00007 0.00005 1.90844 A12 1.91911 0.00000 -0.00005 0.00003 -0.00002 1.91908 A13 1.91951 -0.00001 0.00001 -0.00002 -0.00001 1.91950 A14 1.92013 -0.00000 -0.00005 -0.00001 -0.00006 1.92007 A15 1.92175 0.00000 0.00003 0.00004 0.00007 1.92182 A16 1.87479 0.00000 -0.00005 0.00003 -0.00002 1.87477 D1 3.10182 0.00002 0.00076 0.00078 0.00153 3.10336 D2 -0.03674 0.00002 0.00084 0.00082 0.00166 -0.03508 D3 3.11599 0.00000 -0.00037 0.00027 -0.00009 3.11590 D4 -1.05726 0.00000 -0.00039 0.00023 -0.00016 -1.05742 D5 1.00381 0.00000 -0.00048 0.00028 -0.00020 1.00361 D6 -0.02867 0.00000 -0.00046 0.00023 -0.00023 -0.02889 D7 2.08126 0.00000 -0.00048 0.00019 -0.00029 2.08097 D8 -2.14084 -0.00000 -0.00057 0.00023 -0.00034 -2.14118 D9 0.52360 -0.00131 0.00000 0.00000 -0.00000 0.52360 D10 -2.67720 -0.00073 0.00070 -0.00046 0.00024 -2.67696 D11 3.09482 0.00032 0.00015 -0.00038 -0.00023 3.09459 D12 -0.06753 0.00032 0.00030 -0.00037 -0.00007 -0.06760 D13 0.01992 -0.00033 -0.00064 0.00013 -0.00050 0.01941 D14 3.14075 -0.00033 -0.00049 0.00014 -0.00034 3.14041 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003372 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-1.079456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062553 -0.128243 -0.113425 2 8 0 0.070697 0.061245 1.236508 3 6 0 1.280734 -0.072759 1.903046 4 6 0 2.502402 0.145528 1.443034 5 1 0 3.327802 0.027978 2.132857 6 1 0 2.715845 0.413824 0.421286 7 6 0 -1.505133 0.039830 -0.506552 8 1 0 -1.602242 -0.085540 -1.581761 9 1 0 -2.121036 -0.696940 0.012601 10 1 0 -1.859586 1.028856 -0.210461 11 8 0 0.840648 -0.391125 -0.856981 12 1 0 1.082224 -0.342654 2.932069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369664 0.000000 3 C 2.423562 1.387955 0.000000 4 C 3.012724 2.441914 1.323531 0.000000 5 H 4.069975 3.378355 2.062390 1.082109 0.000000 6 H 2.880842 2.790288 2.119415 1.077733 1.858183 7 C 1.504604 2.349884 3.685091 4.457846 5.506713 8 H 2.128022 3.280688 4.522787 5.104007 6.173866 9 H 2.139311 2.622305 3.941500 4.912440 5.891590 10 H 2.139538 2.599227 3.942344 4.747763 5.779437 11 O 1.199064 2.275996 2.812966 2.887817 3.911612 12 H 3.260601 2.015254 1.082191 2.114818 2.412204 6 7 8 9 10 6 H 0.000000 7 C 4.337904 0.000000 8 H 4.786172 1.086841 0.000000 9 H 4.979582 1.091645 1.784643 0.000000 10 H 4.659607 1.091549 1.785656 1.759683 0.000000 11 O 2.407960 2.410645 2.566399 3.101817 3.118589 12 H 3.089499 4.320281 5.258054 4.348527 4.517830 11 12 11 O 0.000000 12 H 3.797052 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5402965 2.6000903 2.0494118 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1039212568 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.20D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000081 -0.001047 0.000121 Rot= 1.000000 0.000154 0.000015 0.000056 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568601260 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192636 0.000897377 -0.000207051 2 8 -0.000223034 -0.001982117 0.000083654 3 6 -0.000019078 0.002063886 0.000391774 4 6 0.000072202 -0.000988044 -0.000299916 5 1 -0.000002596 0.000000290 0.000000065 6 1 -0.000002542 0.000000855 -0.000001712 7 6 -0.000007063 -0.000000767 0.000008994 8 1 -0.000003321 -0.000000926 -0.000001362 9 1 0.000002244 0.000000555 -0.000000733 10 1 0.000004607 0.000000508 -0.000001843 11 8 -0.000014480 0.000007886 0.000023043 12 1 0.000000425 0.000000497 0.000005087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063886 RMS 0.000536364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001301775 RMS 0.000253976 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 6 out of 61 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 DE= -1.20D-07 DEPred=-1.08D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.58D-03 DXMaxT set to 1.87D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00660 0.01537 0.02515 0.03207 0.04232 Eigenvalues --- 0.04906 0.07430 0.07519 0.10355 0.14229 Eigenvalues --- 0.15976 0.16102 0.16545 0.16596 0.20705 Eigenvalues --- 0.23880 0.27848 0.33059 0.34608 0.34653 Eigenvalues --- 0.35151 0.35419 0.35901 0.36063 0.39227 Eigenvalues --- 0.41662 0.54920 0.61447 1.012251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.08230137D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29137 -0.38380 0.09243 Iteration 1 RMS(Cart)= 0.00017943 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58829 0.00003 0.00002 0.00010 0.00012 2.58841 R2 2.84329 0.00000 -0.00003 0.00003 -0.00000 2.84329 R3 2.26590 -0.00003 -0.00001 -0.00003 -0.00004 2.26586 R4 2.62285 -0.00002 -0.00004 -0.00002 -0.00006 2.62279 R5 2.50111 0.00000 -0.00001 0.00001 0.00001 2.50112 R6 2.04504 0.00000 0.00002 -0.00000 0.00002 2.04506 R7 2.04489 -0.00000 -0.00001 0.00000 -0.00001 2.04488 R8 2.03662 0.00000 0.00001 -0.00000 0.00001 2.03663 R9 2.05383 0.00000 -0.00001 0.00002 0.00001 2.05384 R10 2.06291 -0.00000 0.00001 -0.00001 -0.00001 2.06290 R11 2.06273 -0.00000 0.00001 -0.00001 -0.00001 2.06272 A1 1.91276 -0.00001 -0.00008 0.00002 -0.00006 1.91271 A2 2.17515 -0.00000 0.00001 -0.00005 -0.00004 2.17511 A3 2.19527 0.00001 0.00007 0.00003 0.00010 2.19537 A4 2.14691 0.00001 0.00000 0.00002 0.00002 2.14693 A5 2.24194 0.00002 0.00008 -0.00001 0.00007 2.24201 A6 1.89737 -0.00001 -0.00003 0.00003 -0.00001 1.89736 A7 2.14235 0.00003 -0.00006 -0.00000 -0.00006 2.14228 A8 2.05396 -0.00000 -0.00004 0.00003 -0.00000 2.05396 A9 2.15720 -0.00000 0.00003 -0.00003 0.00000 2.15721 A10 2.07184 0.00000 0.00000 -0.00000 -0.00000 2.07184 A11 1.90844 0.00001 -0.00004 0.00008 0.00005 1.90849 A12 1.91908 -0.00000 0.00002 -0.00002 -0.00001 1.91908 A13 1.91950 -0.00001 -0.00001 -0.00005 -0.00006 1.91944 A14 1.92007 -0.00000 0.00000 -0.00001 -0.00001 1.92006 A15 1.92182 -0.00000 0.00001 -0.00002 -0.00001 1.92181 A16 1.87477 0.00000 0.00001 0.00001 0.00003 1.87480 D1 3.10336 0.00000 0.00014 0.00002 0.00016 3.10352 D2 -0.03508 0.00000 0.00014 0.00002 0.00016 -0.03492 D3 3.11590 0.00000 0.00012 0.00016 0.00028 3.11618 D4 -1.05742 0.00000 0.00011 0.00018 0.00030 -1.05712 D5 1.00361 0.00000 0.00014 0.00015 0.00029 1.00390 D6 -0.02889 0.00000 0.00012 0.00016 0.00028 -0.02861 D7 2.08097 0.00000 0.00011 0.00019 0.00030 2.08127 D8 -2.14118 0.00000 0.00014 0.00016 0.00029 -2.14089 D9 0.52360 -0.00130 -0.00000 0.00000 -0.00000 0.52360 D10 -2.67696 -0.00073 -0.00022 0.00014 -0.00008 -2.67704 D11 3.09459 0.00032 -0.00013 0.00007 -0.00006 3.09453 D12 -0.06760 0.00032 -0.00014 0.00007 -0.00008 -0.06768 D13 0.01941 -0.00032 0.00011 -0.00009 0.00002 0.01944 D14 3.14041 -0.00032 0.00010 -0.00009 0.00001 3.14042 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-6.887566D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3697 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5046 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1991 -DE/DX = 0.0 ! ! R4 R(2,3) 1.388 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3235 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0822 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0777 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.5933 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.6269 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.7796 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.009 -DE/DX = 0.0 ! ! A5 A(2,3,4) 128.4536 -DE/DX = 0.0 ! ! A6 A(2,3,12) 108.7111 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.7474 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.6832 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.5987 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.7078 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3457 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9554 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9791 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0119 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1122 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4165 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.8092 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -2.0099 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.5279 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.5855 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 57.5027 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -1.6555 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 119.231 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -122.6808 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 30.0 -DE/DX = -0.0013 ! ! D10 D(1,2,3,12) -153.3787 -DE/DX = -0.0007 ! ! D11 D(2,3,4,5) 177.3068 -DE/DX = 0.0003 ! ! D12 D(2,3,4,6) -3.8733 -DE/DX = 0.0003 ! ! D13 D(12,3,4,5) 1.1123 -DE/DX = -0.0003 ! ! D14 D(12,3,4,6) 179.9322 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02954772 RMS(Int)= 0.00979610 Iteration 2 RMS(Cart)= 0.00058265 RMS(Int)= 0.00978872 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00978872 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00978872 Iteration 1 RMS(Cart)= 0.01059456 RMS(Int)= 0.00350381 Iteration 2 RMS(Cart)= 0.00379437 RMS(Int)= 0.00388529 Iteration 3 RMS(Cart)= 0.00135764 RMS(Int)= 0.00418029 Iteration 4 RMS(Cart)= 0.00048562 RMS(Int)= 0.00430131 Iteration 5 RMS(Cart)= 0.00017368 RMS(Int)= 0.00434636 Iteration 6 RMS(Cart)= 0.00006212 RMS(Int)= 0.00436268 Iteration 7 RMS(Cart)= 0.00002222 RMS(Int)= 0.00436855 Iteration 8 RMS(Cart)= 0.00000794 RMS(Int)= 0.00437065 Iteration 9 RMS(Cart)= 0.00000284 RMS(Int)= 0.00437140 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00437167 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00437177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068865 -0.157331 -0.117393 2 8 0 0.078417 0.059063 1.227112 3 6 0 1.287433 -0.098466 1.890307 4 6 0 2.506927 0.172430 1.452822 5 1 0 3.328882 0.046682 2.145306 6 1 0 2.722368 0.491083 0.445980 7 6 0 -1.507611 0.048357 -0.506783 8 1 0 -1.615233 -0.099004 -1.578217 9 1 0 -2.143982 -0.655590 0.032923 10 1 0 -1.827964 1.055144 -0.232298 11 8 0 0.821000 -0.466618 -0.859229 12 1 0 1.088431 -0.395750 2.911692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369748 0.000000 3 C 2.423607 1.387935 0.000000 4 C 3.034637 2.441609 1.323610 0.000000 5 H 4.087312 3.377685 2.062428 1.082108 0.000000 6 H 2.920413 2.790571 2.119596 1.077815 1.858241 7 C 1.504633 2.349891 3.685087 4.468999 5.515908 8 H 2.128066 3.280748 4.522845 5.123775 6.191133 9 H 2.139384 2.622188 3.941430 4.932816 5.908264 10 H 2.139562 2.599297 3.942330 4.733930 5.767414 11 O 1.199100 2.276091 2.813014 2.931947 3.947174 12 H 3.251390 2.016134 1.082223 2.112643 2.408882 6 7 8 9 10 6 H 0.000000 7 C 4.358495 0.000000 8 H 4.822900 1.086862 0.000000 9 H 5.016656 1.091693 1.784695 0.000000 10 H 4.635056 1.091599 1.785723 1.759779 0.000000 11 O 2.497191 2.410777 2.566577 3.102058 3.118624 12 H 3.088035 4.315396 5.249490 4.336280 4.527155 11 12 11 O 0.000000 12 H 3.781057 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5355797 2.5741129 2.0460967 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8212480873 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.003515 -0.034522 -0.005070 Rot= 0.999959 0.008106 -0.000699 0.003948 Ang= 1.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568296626 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737767 0.000816427 -0.000918808 2 8 -0.000263847 -0.002597898 -0.000278909 3 6 0.000302414 0.004845821 0.002189916 4 6 -0.001125643 -0.001819401 -0.000633093 5 1 0.000121634 -0.000154112 -0.000350004 6 1 -0.000000051 -0.000075176 -0.000580800 7 6 -0.000007711 -0.000019419 0.000013307 8 1 -0.000005329 0.000006562 0.000018384 9 1 0.000028508 0.000030340 -0.000012775 10 1 0.000014214 -0.000028240 -0.000000462 11 8 0.000124000 0.000189467 0.000748027 12 1 0.000074045 -0.001194371 -0.000194783 ------------------------------------------------------------------- Cartesian Forces: Max 0.004845821 RMS 0.001116636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003066232 RMS 0.000902424 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00660 0.01537 0.02518 0.03207 0.04231 Eigenvalues --- 0.04906 0.07431 0.07519 0.10345 0.14229 Eigenvalues --- 0.15971 0.16099 0.16534 0.16596 0.20707 Eigenvalues --- 0.23880 0.27848 0.33058 0.34608 0.34653 Eigenvalues --- 0.35151 0.35419 0.35901 0.36063 0.39226 Eigenvalues --- 0.41663 0.54917 0.61447 1.012251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.48870557D-04 EMin= 6.59679837D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01416144 RMS(Int)= 0.00017699 Iteration 2 RMS(Cart)= 0.00020739 RMS(Int)= 0.00005702 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005702 Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58845 -0.00010 0.00000 0.00201 0.00201 2.59046 R2 2.84334 -0.00003 0.00000 -0.00030 -0.00030 2.84305 R3 2.26597 -0.00042 0.00000 -0.00090 -0.00090 2.26507 R4 2.62282 -0.00052 0.00000 0.00079 0.00079 2.62361 R5 2.50126 -0.00083 0.00000 -0.00142 -0.00142 2.49984 R6 2.04511 0.00013 0.00000 0.00028 0.00028 2.04538 R7 2.04489 -0.00011 0.00000 -0.00029 -0.00029 2.04460 R8 2.03678 0.00052 0.00000 0.00098 0.00098 2.03776 R9 2.05387 -0.00002 0.00000 -0.00007 -0.00007 2.05380 R10 2.06300 -0.00004 0.00000 -0.00002 -0.00002 2.06298 R11 2.06282 -0.00003 0.00000 -0.00024 -0.00024 2.06259 A1 1.91266 0.00045 0.00000 -0.00063 -0.00063 1.91203 A2 2.17513 -0.00097 0.00000 -0.00082 -0.00082 2.17430 A3 2.19539 0.00052 0.00000 0.00146 0.00146 2.19685 A4 2.14689 -0.00307 0.00000 -0.00589 -0.00589 2.14100 A5 2.24133 -0.00241 0.00000 -0.00856 -0.00877 2.23257 A6 1.89860 0.00123 0.00000 0.00551 0.00530 1.90390 A7 2.13836 0.00136 0.00000 0.00657 0.00636 2.14472 A8 2.05391 0.00047 0.00000 0.00437 0.00437 2.05828 A9 2.15728 -0.00038 0.00000 -0.00288 -0.00288 2.15440 A10 2.07182 -0.00010 0.00000 -0.00154 -0.00154 2.07028 A11 1.90845 0.00002 0.00000 0.00039 0.00039 1.90883 A12 1.91910 -0.00001 0.00000 -0.00090 -0.00090 1.91820 A13 1.91945 -0.00001 0.00000 0.00015 0.00015 1.91960 A14 1.92006 0.00000 0.00000 -0.00055 -0.00055 1.91951 A15 1.92183 0.00000 0.00000 0.00069 0.00069 1.92252 A16 1.87480 0.00000 0.00000 0.00021 0.00021 1.87500 D1 3.10352 -0.00006 0.00000 -0.00603 -0.00603 3.09748 D2 -0.03492 -0.00009 0.00000 -0.00528 -0.00528 -0.04020 D3 3.11618 -0.00002 0.00000 -0.00924 -0.00924 3.10694 D4 -1.05713 -0.00001 0.00000 -0.01024 -0.01024 -1.06737 D5 1.00390 -0.00002 0.00000 -0.01044 -0.01044 0.99347 D6 -0.02861 0.00001 0.00000 -0.01002 -0.01002 -0.03863 D7 2.08126 0.00002 0.00000 -0.01101 -0.01101 2.07025 D8 -2.14089 0.00001 0.00000 -0.01121 -0.01121 -2.15210 D9 0.62832 -0.00243 0.00000 0.00000 0.00000 0.62832 D10 -2.61864 -0.00033 0.00000 0.03842 0.03838 -2.58026 D11 3.06859 0.00139 0.00000 0.02123 0.02125 3.08984 D12 -0.09361 0.00096 0.00000 0.01837 0.01839 -0.07522 D13 0.04536 -0.00092 0.00000 -0.02170 -0.02172 0.02364 D14 -3.11684 -0.00135 0.00000 -0.02455 -0.02457 -3.14142 Item Value Threshold Converged? Maximum Force 0.003066 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.036165 0.001800 NO RMS Displacement 0.014247 0.001200 NO Predicted change in Energy=-7.481975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065978 -0.155172 -0.110496 2 8 0 0.075285 0.074706 1.233500 3 6 0 1.283384 -0.086178 1.898432 4 6 0 2.499839 0.174416 1.448673 5 1 0 3.331595 0.033686 2.126168 6 1 0 2.703950 0.497855 0.440440 7 6 0 -1.502768 0.047992 -0.507743 8 1 0 -1.604856 -0.100552 -1.579520 9 1 0 -2.140084 -0.657367 0.028979 10 1 0 -1.826523 1.054035 -0.235025 11 8 0 0.827228 -0.473161 -0.843820 12 1 0 1.088733 -0.410260 2.912634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370812 0.000000 3 C 2.421018 1.388352 0.000000 4 C 3.020439 2.436125 1.322859 0.000000 5 H 4.072080 3.376699 2.064315 1.081953 0.000000 6 H 2.898702 2.778107 2.117745 1.078336 1.857706 7 C 1.504476 2.350084 3.683792 4.456951 5.505339 8 H 2.128182 3.281260 4.520872 5.108236 6.174033 9 H 2.138590 2.625768 3.942238 4.923035 5.900425 10 H 2.139441 2.594711 3.939955 4.725038 5.763899 11 O 1.198623 2.276145 2.806739 2.910758 3.917854 12 H 3.246189 2.020337 1.082370 2.115715 2.417860 6 7 8 9 10 6 H 0.000000 7 C 4.335655 0.000000 8 H 4.796262 1.086827 0.000000 9 H 4.996848 1.091684 1.784315 0.000000 10 H 4.614193 1.091473 1.786021 1.759805 0.000000 11 O 2.472707 2.411105 2.568097 3.098491 3.121755 12 H 3.089554 4.315652 5.246979 4.336102 4.533281 11 12 11 O 0.000000 12 H 3.766071 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5275556 2.5876883 2.0547883 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0272342330 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.001689 0.002335 0.006404 Rot= 0.999995 0.003006 0.000643 0.001159 Ang= 0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568377997 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261840 0.000994832 -0.000104284 2 8 -0.000368025 -0.002102398 -0.000003489 3 6 0.000073334 0.002260697 0.000789764 4 6 -0.000103048 -0.001139523 -0.000485873 5 1 0.000051442 0.000011326 -0.000038952 6 1 -0.000002477 0.000020464 -0.000034224 7 6 0.000030238 -0.000027095 -0.000062085 8 1 -0.000007296 0.000009260 -0.000018772 9 1 -0.000002072 0.000022030 0.000009042 10 1 -0.000017919 -0.000002611 -0.000002123 11 8 0.000060215 -0.000005112 0.000007582 12 1 0.000023766 -0.000041871 -0.000056587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260697 RMS 0.000599345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506584 RMS 0.000316704 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.14D-05 DEPred=-7.48D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 3.1514D-01 1.9610D-01 Trust test= 1.09D+00 RLast= 6.54D-02 DXMaxT set to 1.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00658 0.01544 0.02475 0.03218 0.04225 Eigenvalues --- 0.04904 0.07427 0.07525 0.10322 0.14205 Eigenvalues --- 0.15973 0.16100 0.16543 0.16594 0.20595 Eigenvalues --- 0.23942 0.27786 0.32882 0.34590 0.34652 Eigenvalues --- 0.35040 0.35404 0.35900 0.36074 0.38056 Eigenvalues --- 0.41470 0.53898 0.61191 1.012591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.11808108D-07 EMin= 6.58309031D-03 Quartic linear search produced a step of 0.09753. Iteration 1 RMS(Cart)= 0.00236893 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59046 -0.00003 0.00020 0.00002 0.00021 2.59067 R2 2.84305 0.00002 -0.00003 0.00004 0.00002 2.84306 R3 2.26507 0.00004 -0.00009 0.00006 -0.00003 2.26504 R4 2.62361 -0.00001 0.00008 0.00020 0.00028 2.62388 R5 2.49984 -0.00008 -0.00014 0.00000 -0.00014 2.49970 R6 2.04538 -0.00004 0.00003 -0.00017 -0.00014 2.04524 R7 2.04460 0.00001 -0.00003 0.00007 0.00004 2.04464 R8 2.03776 0.00004 0.00010 -0.00005 0.00005 2.03781 R9 2.05380 0.00002 -0.00001 0.00005 0.00004 2.05385 R10 2.06298 -0.00001 -0.00000 -0.00000 -0.00000 2.06298 R11 2.06259 0.00000 -0.00002 0.00001 -0.00001 2.06257 A1 1.91203 0.00016 -0.00006 0.00035 0.00029 1.91232 A2 2.17430 -0.00013 -0.00008 0.00001 -0.00007 2.17423 A3 2.19685 -0.00003 0.00014 -0.00036 -0.00022 2.19663 A4 2.14100 -0.00050 -0.00057 -0.00055 -0.00112 2.13988 A5 2.23257 -0.00039 -0.00085 -0.00065 -0.00152 2.23104 A6 1.90390 0.00020 0.00052 0.00030 0.00079 1.90470 A7 2.14472 0.00023 0.00062 0.00028 0.00087 2.14560 A8 2.05828 0.00009 0.00043 0.00036 0.00079 2.05907 A9 2.15440 -0.00006 -0.00028 -0.00012 -0.00040 2.15399 A10 2.07028 -0.00004 -0.00015 -0.00022 -0.00037 2.06991 A11 1.90883 0.00001 0.00004 0.00004 0.00008 1.90891 A12 1.91820 0.00000 -0.00009 0.00002 -0.00007 1.91813 A13 1.91960 0.00002 0.00001 0.00012 0.00013 1.91973 A14 1.91951 0.00000 -0.00005 0.00007 0.00001 1.91953 A15 1.92252 -0.00002 0.00007 -0.00006 0.00000 1.92253 A16 1.87500 -0.00002 0.00002 -0.00018 -0.00016 1.87484 D1 3.09748 0.00002 -0.00059 0.00149 0.00090 3.09839 D2 -0.04020 0.00001 -0.00051 0.00147 0.00096 -0.03924 D3 3.10694 -0.00001 -0.00090 0.00000 -0.00090 3.10603 D4 -1.06737 0.00001 -0.00100 0.00012 -0.00088 -1.06825 D5 0.99347 -0.00001 -0.00102 -0.00002 -0.00104 0.99243 D6 -0.03863 0.00000 -0.00098 0.00002 -0.00096 -0.03959 D7 2.07025 0.00002 -0.00107 0.00014 -0.00093 2.06931 D8 -2.15210 0.00000 -0.00109 -0.00000 -0.00109 -2.15319 D9 0.62832 -0.00151 0.00000 0.00000 -0.00000 0.62832 D10 -2.58026 -0.00079 0.00374 -0.00118 0.00255 -2.57770 D11 3.08984 0.00041 0.00207 -0.00084 0.00123 3.09107 D12 -0.07522 0.00041 0.00179 0.00005 0.00185 -0.07337 D13 0.02364 -0.00040 -0.00212 0.00050 -0.00162 0.02202 D14 -3.14142 -0.00039 -0.00240 0.00139 -0.00101 3.14076 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.007125 0.001800 NO RMS Displacement 0.002370 0.001200 NO Predicted change in Energy=-1.016241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065701 -0.155761 -0.108983 2 8 0 0.074581 0.074999 1.235080 3 6 0 1.282985 -0.085942 1.899750 4 6 0 2.498510 0.174767 1.447760 5 1 0 3.332150 0.033741 2.122908 6 1 0 2.700179 0.499342 0.439374 7 6 0 -1.501855 0.048335 -0.508082 8 1 0 -1.602734 -0.100060 -1.580016 9 1 0 -2.140248 -0.656671 0.027818 10 1 0 -1.825502 1.054481 -0.235645 11 8 0 0.827899 -0.475161 -0.841189 12 1 0 1.089542 -0.412070 2.913448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370926 0.000000 3 C 2.420504 1.388499 0.000000 4 C 3.017926 2.435286 1.322786 0.000000 5 H 4.069723 3.376640 2.064752 1.081975 0.000000 6 H 2.894814 2.776145 2.117474 1.078361 1.857541 7 C 1.504484 2.350421 3.683887 4.454685 5.503629 8 H 2.128265 3.281585 4.520658 5.105209 6.171113 9 H 2.138545 2.626460 3.943145 4.921951 5.900273 10 H 2.139539 2.594751 3.939945 4.722798 5.762470 11 O 1.198608 2.276194 2.805591 2.907342 3.913583 12 H 3.245824 2.020965 1.082296 2.116084 2.419296 6 7 8 9 10 6 H 0.000000 7 C 4.331071 0.000000 8 H 4.790854 1.086849 0.000000 9 H 4.993544 1.091681 1.784340 0.000000 10 H 4.609297 1.091467 1.786036 1.759693 0.000000 11 O 2.468791 2.410967 2.567984 3.098066 3.122022 12 H 3.089639 4.316733 5.247564 4.337999 4.534869 11 12 11 O 0.000000 12 H 3.764271 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5254547 2.5897447 2.0563196 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0576538826 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000073 -0.000820 0.001301 Rot= 1.000000 0.000359 0.000082 0.000157 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568379084 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201231 0.000997526 -0.000092770 2 8 -0.000355217 -0.002089862 0.000001286 3 6 0.000051276 0.002138272 0.000566343 4 6 0.000051872 -0.001046947 -0.000398529 5 1 0.000010217 0.000007411 -0.000007620 6 1 0.000005572 0.000005109 0.000002282 7 6 0.000017265 -0.000019836 -0.000022659 8 1 0.000003086 0.000002502 0.000000205 9 1 -0.000007252 0.000009857 0.000005245 10 1 -0.000007664 0.000005247 -0.000001554 11 8 0.000030574 -0.000016196 -0.000041622 12 1 -0.000000960 0.000006915 -0.000010606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138272 RMS 0.000569988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001407603 RMS 0.000275033 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 7 out of 61 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 DE= -1.09D-06 DEPred=-1.02D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-03 DXNew= 3.2980D-01 1.6085D-02 Trust test= 1.07D+00 RLast= 5.36D-03 DXMaxT set to 1.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00674 0.01526 0.02517 0.03216 0.04277 Eigenvalues --- 0.04905 0.07432 0.07521 0.10161 0.14221 Eigenvalues --- 0.15887 0.16102 0.16523 0.16600 0.20345 Eigenvalues --- 0.23396 0.27775 0.32757 0.34419 0.34639 Eigenvalues --- 0.34775 0.35369 0.35866 0.35998 0.37269 Eigenvalues --- 0.41232 0.54079 0.61158 1.012881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.09756318D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98500 0.01500 Iteration 1 RMS(Cart)= 0.00057087 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59067 -0.00004 -0.00000 -0.00009 -0.00009 2.59058 R2 2.84306 -0.00000 -0.00000 0.00000 0.00000 2.84307 R3 2.26504 0.00005 0.00000 0.00005 0.00005 2.26510 R4 2.62388 0.00005 -0.00000 0.00015 0.00015 2.62403 R5 2.49970 -0.00000 0.00000 -0.00001 -0.00001 2.49969 R6 2.04524 -0.00001 0.00000 -0.00004 -0.00004 2.04520 R7 2.04464 0.00000 -0.00000 0.00000 0.00000 2.04464 R8 2.03781 0.00000 -0.00000 0.00000 0.00000 2.03781 R9 2.05385 -0.00000 -0.00000 -0.00000 -0.00000 2.05384 R10 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R11 2.06257 0.00001 0.00000 0.00002 0.00002 2.06259 A1 1.91232 0.00004 -0.00000 0.00013 0.00013 1.91245 A2 2.17423 -0.00000 0.00000 0.00002 0.00002 2.17426 A3 2.19663 -0.00003 0.00000 -0.00015 -0.00015 2.19648 A4 2.13988 -0.00003 0.00002 -0.00011 -0.00009 2.13979 A5 2.23104 -0.00003 0.00002 -0.00020 -0.00018 2.23087 A6 1.90470 0.00000 -0.00001 0.00003 0.00002 1.90472 A7 2.14560 0.00006 -0.00001 0.00017 0.00016 2.14575 A8 2.05907 0.00002 -0.00001 0.00015 0.00014 2.05921 A9 2.15399 -0.00000 0.00001 -0.00006 -0.00005 2.15394 A10 2.06991 -0.00001 0.00001 -0.00009 -0.00008 2.06982 A11 1.90891 -0.00001 -0.00000 -0.00004 -0.00004 1.90887 A12 1.91813 0.00001 0.00000 0.00008 0.00008 1.91821 A13 1.91973 0.00001 -0.00000 0.00004 0.00004 1.91977 A14 1.91953 0.00000 -0.00000 0.00005 0.00005 1.91957 A15 1.92253 -0.00000 -0.00000 -0.00004 -0.00004 1.92249 A16 1.87484 -0.00001 0.00000 -0.00008 -0.00008 1.87477 D1 3.09839 0.00001 -0.00001 0.00066 0.00065 3.09904 D2 -0.03924 0.00001 -0.00001 0.00070 0.00068 -0.03856 D3 3.10603 0.00000 0.00001 0.00035 0.00036 3.10640 D4 -1.06825 0.00001 0.00001 0.00043 0.00044 -1.06781 D5 0.99243 0.00000 0.00002 0.00040 0.00042 0.99284 D6 -0.03959 -0.00000 0.00001 0.00032 0.00034 -0.03925 D7 2.06931 0.00001 0.00001 0.00040 0.00041 2.06973 D8 -2.15319 0.00000 0.00002 0.00037 0.00039 -2.15281 D9 0.62832 -0.00141 0.00000 0.00000 -0.00000 0.62832 D10 -2.57770 -0.00079 -0.00004 -0.00001 -0.00005 -2.57775 D11 3.09107 0.00034 -0.00002 -0.00008 -0.00010 3.09098 D12 -0.07337 0.00035 -0.00003 0.00011 0.00008 -0.07329 D13 0.02202 -0.00035 0.00002 -0.00006 -0.00003 0.02199 D14 3.14076 -0.00034 0.00002 0.00012 0.00014 3.14090 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001143 0.001800 YES RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-3.501138D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3709 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5045 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1986 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3885 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3228 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0823 -DE/DX = 0.0 ! ! R7 R(4,5) 1.082 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.5676 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.5745 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.8574 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.6061 -DE/DX = 0.0 ! ! A5 A(2,3,4) 127.8294 -DE/DX = 0.0 ! ! A6 A(2,3,12) 109.1311 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.9337 -DE/DX = 0.0001 ! ! A8 A(3,4,5) 117.9758 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.4147 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5969 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3728 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9008 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9925 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9808 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1526 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4206 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.5245 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -2.2484 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 177.9627 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -61.2063 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 56.8618 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -2.2681 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.5629 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -123.3689 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 36.0 -DE/DX = -0.0014 ! ! D10 D(1,2,3,12) -147.6914 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 177.1055 -DE/DX = 0.0003 ! ! D12 D(2,3,4,6) -4.2039 -DE/DX = 0.0004 ! ! D13 D(12,3,4,5) 1.2616 -DE/DX = -0.0004 ! ! D14 D(12,3,4,6) 179.9523 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02972472 RMS(Int)= 0.00979466 Iteration 2 RMS(Cart)= 0.00057794 RMS(Int)= 0.00978721 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00978721 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00978721 Iteration 1 RMS(Cart)= 0.01065408 RMS(Int)= 0.00350192 Iteration 2 RMS(Cart)= 0.00381412 RMS(Int)= 0.00388310 Iteration 3 RMS(Cart)= 0.00136410 RMS(Int)= 0.00417775 Iteration 4 RMS(Cart)= 0.00048771 RMS(Int)= 0.00429857 Iteration 5 RMS(Cart)= 0.00017435 RMS(Int)= 0.00434352 Iteration 6 RMS(Cart)= 0.00006233 RMS(Int)= 0.00435981 Iteration 7 RMS(Cart)= 0.00002228 RMS(Int)= 0.00436566 Iteration 8 RMS(Cart)= 0.00000796 RMS(Int)= 0.00436775 Iteration 9 RMS(Cart)= 0.00000285 RMS(Int)= 0.00436850 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00436877 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00436886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073182 -0.184810 -0.113137 2 8 0 0.083595 0.072711 1.224200 3 6 0 1.290961 -0.111236 1.884961 4 6 0 2.503701 0.201539 1.459069 5 1 0 3.333747 0.053507 2.137147 6 1 0 2.707120 0.575443 0.468188 7 6 0 -1.504627 0.056529 -0.508461 8 1 0 -1.617412 -0.114004 -1.575922 9 1 0 -2.162104 -0.614229 0.048043 10 1 0 -1.793584 1.078982 -0.258396 11 8 0 0.804640 -0.550298 -0.843014 12 1 0 1.096950 -0.464134 2.889545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370900 0.000000 3 C 2.420475 1.388588 0.000000 4 C 3.043259 2.434887 1.322857 0.000000 5 H 4.089956 3.375993 2.064876 1.081979 0.000000 6 H 2.940409 2.776181 2.117612 1.078439 1.857553 7 C 1.504513 2.350495 3.684010 4.467539 5.514446 8 H 2.128238 3.281610 4.520658 5.127798 6.191035 9 H 2.138685 2.626479 3.943466 4.942288 5.917313 10 H 2.139638 2.595086 3.940180 4.710229 5.751500 11 O 1.198697 2.276273 2.805554 2.958320 3.955037 12 H 3.234708 2.021996 1.082297 2.113843 2.416054 6 7 8 9 10 6 H 0.000000 7 C 4.354530 0.000000 8 H 4.832732 1.086864 0.000000 9 H 5.030028 1.091736 1.784426 0.000000 10 H 4.586700 1.091531 1.786093 1.759737 0.000000 11 O 2.570209 2.410991 2.567847 3.098328 3.122034 12 H 3.088097 4.311119 5.237437 4.326442 4.543780 11 12 11 O 0.000000 12 H 3.744979 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5213678 2.5599814 2.0523286 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7397646093 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.004137 -0.034359 -0.005669 Rot= 0.999959 0.008049 -0.000816 0.003997 Ang= 1.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568056687 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727635 0.000839280 -0.000808877 2 8 -0.000325997 -0.002603050 -0.000473340 3 6 0.000293126 0.004840442 0.002508950 4 6 -0.001079856 -0.001902918 -0.000769862 5 1 0.000122474 -0.000171518 -0.000350078 6 1 -0.000017797 0.000000019 -0.000575049 7 6 -0.000004553 0.000002770 -0.000002867 8 1 -0.000004450 0.000005038 0.000019647 9 1 0.000030091 0.000030740 -0.000012530 10 1 0.000004348 -0.000029457 -0.000004434 11 8 0.000153505 0.000193091 0.000708360 12 1 0.000101475 -0.001204436 -0.000239921 ------------------------------------------------------------------- Cartesian Forces: Max 0.004840442 RMS 0.001139777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002958592 RMS 0.000903067 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00674 0.01526 0.02521 0.03216 0.04277 Eigenvalues --- 0.04905 0.07433 0.07520 0.10150 0.14221 Eigenvalues --- 0.15882 0.16099 0.16512 0.16599 0.20349 Eigenvalues --- 0.23396 0.27775 0.32756 0.34418 0.34639 Eigenvalues --- 0.34775 0.35369 0.35866 0.35998 0.37269 Eigenvalues --- 0.41230 0.54074 0.61158 1.012881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.61452386D-04 EMin= 6.74385608D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01718771 RMS(Int)= 0.00021129 Iteration 2 RMS(Cart)= 0.00024610 RMS(Int)= 0.00006067 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006067 Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000356 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59063 -0.00020 0.00000 0.00105 0.00105 2.59167 R2 2.84312 -0.00002 0.00000 -0.00023 -0.00023 2.84289 R3 2.26521 -0.00038 0.00000 -0.00041 -0.00041 2.26480 R4 2.62405 -0.00044 0.00000 0.00216 0.00216 2.62621 R5 2.49984 -0.00084 0.00000 -0.00159 -0.00159 2.49825 R6 2.04525 0.00015 0.00000 -0.00003 -0.00003 2.04521 R7 2.04464 -0.00010 0.00000 -0.00022 -0.00022 2.04442 R8 2.03795 0.00052 0.00000 0.00105 0.00105 2.03900 R9 2.05388 -0.00002 0.00000 -0.00009 -0.00009 2.05379 R10 2.06308 -0.00004 0.00000 0.00001 0.00001 2.06309 R11 2.06269 -0.00003 0.00000 -0.00008 -0.00008 2.06261 A1 1.91240 0.00048 0.00000 0.00066 0.00066 1.91307 A2 2.17428 -0.00097 0.00000 -0.00072 -0.00072 2.17355 A3 2.19650 0.00049 0.00000 0.00006 0.00006 2.19655 A4 2.13975 -0.00296 0.00000 -0.00675 -0.00675 2.13300 A5 2.23013 -0.00237 0.00000 -0.01036 -0.01058 2.21955 A6 1.90605 0.00123 0.00000 0.00619 0.00596 1.91202 A7 2.14155 0.00134 0.00000 0.00800 0.00779 2.14933 A8 2.05916 0.00045 0.00000 0.00560 0.00560 2.06476 A9 2.15401 -0.00038 0.00000 -0.00345 -0.00345 2.15056 A10 2.06980 -0.00008 0.00000 -0.00215 -0.00215 2.06765 A11 1.90883 0.00001 0.00000 0.00002 0.00002 1.90885 A12 1.91823 -0.00001 0.00000 -0.00031 -0.00031 1.91792 A13 1.91977 0.00000 0.00000 0.00059 0.00059 1.92036 A14 1.91957 0.00000 0.00000 -0.00019 -0.00019 1.91938 A15 1.92251 -0.00000 0.00000 0.00038 0.00037 1.92289 A16 1.87476 -0.00000 0.00000 -0.00049 -0.00049 1.87427 D1 3.09904 -0.00003 0.00000 0.00063 0.00063 3.09967 D2 -0.03856 -0.00007 0.00000 0.00152 0.00152 -0.03704 D3 3.10640 -0.00002 0.00000 -0.00590 -0.00590 3.10050 D4 -1.06782 -0.00001 0.00000 -0.00632 -0.00632 -1.07415 D5 0.99284 -0.00002 0.00000 -0.00675 -0.00675 0.98609 D6 -0.03925 0.00002 0.00000 -0.00681 -0.00681 -0.04606 D7 2.06971 0.00002 0.00000 -0.00723 -0.00723 2.06248 D8 -2.15281 0.00001 0.00000 -0.00766 -0.00766 -2.16047 D9 0.73304 -0.00254 0.00000 0.00000 0.00000 0.73304 D10 -2.51938 -0.00034 0.00000 0.03953 0.03948 -2.47990 D11 3.06506 0.00147 0.00000 0.02188 0.02191 3.08697 D12 -0.09922 0.00105 0.00000 0.02129 0.02132 -0.07790 D13 0.04790 -0.00094 0.00000 -0.02218 -0.02221 0.02569 D14 -3.11637 -0.00136 0.00000 -0.02277 -0.02280 -3.13917 Item Value Threshold Converged? Maximum Force 0.002959 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.045942 0.001800 NO RMS Displacement 0.017295 0.001200 NO Predicted change in Energy=-8.115935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070830 -0.185966 -0.103334 2 8 0 0.079420 0.083280 1.233010 3 6 0 1.287246 -0.102334 1.894871 4 6 0 2.495059 0.205520 1.454254 5 1 0 3.337846 0.044910 2.113297 6 1 0 2.682808 0.589018 0.463344 7 6 0 -1.498536 0.057756 -0.510094 8 1 0 -1.603922 -0.116457 -1.577667 9 1 0 -2.161637 -0.609553 0.043883 10 1 0 -1.787369 1.081508 -0.265448 11 8 0 0.809748 -0.562790 -0.823707 12 1 0 1.099970 -0.484891 2.889813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371453 0.000000 3 C 2.417476 1.389733 0.000000 4 C 3.027067 2.428828 1.322017 0.000000 5 H 4.072571 3.375458 2.067450 1.081861 0.000000 6 H 2.916205 2.761483 2.115380 1.078992 1.856738 7 C 1.504393 2.351385 3.683758 4.453010 5.502085 8 H 2.128112 3.282293 4.518582 5.108607 6.170116 9 H 2.138357 2.629901 3.946926 4.933388 5.912285 10 H 2.139925 2.593596 3.939762 4.697225 5.744632 11 O 1.198479 2.276153 2.798338 2.935929 3.922572 12 H 3.227856 2.027149 1.082280 2.117491 2.427294 6 7 8 9 10 6 H 0.000000 7 C 4.325906 0.000000 8 H 4.799946 1.086817 0.000000 9 H 5.008111 1.091740 1.784269 0.000000 10 H 4.555894 1.091486 1.786251 1.759389 0.000000 11 O 2.547845 2.410728 2.567776 3.095809 3.124162 12 H 3.089726 4.313475 5.234994 4.330466 4.554779 11 12 11 O 0.000000 12 H 3.725658 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5086695 2.5738245 2.0629276 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9550208936 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.001134 -0.001990 0.008608 Rot= 0.999993 0.003412 0.000679 0.001322 Ang= 0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568145321 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427979 0.000809465 -0.000517168 2 8 -0.000204781 -0.002024233 0.000223504 3 6 -0.000147880 0.002343930 0.000604161 4 6 -0.000036313 -0.001066157 -0.000480160 5 1 -0.000012937 -0.000030890 -0.000003357 6 1 -0.000024620 -0.000017123 -0.000084497 7 6 -0.000056141 0.000045229 0.000079734 8 1 -0.000017488 -0.000011660 -0.000008727 9 1 0.000028843 -0.000010761 -0.000010626 10 1 0.000041214 -0.000009799 -0.000010408 11 8 -0.000032271 0.000097649 0.000197697 12 1 0.000034396 -0.000125649 0.000009846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343930 RMS 0.000592445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544322 RMS 0.000321553 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.86D-05 DEPred=-8.12D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 3.2980D-01 1.9208D-01 Trust test= 1.09D+00 RLast= 6.40D-02 DXMaxT set to 1.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00676 0.01526 0.02446 0.03204 0.04202 Eigenvalues --- 0.04901 0.07429 0.07522 0.10216 0.14204 Eigenvalues --- 0.15900 0.16099 0.16537 0.16599 0.20291 Eigenvalues --- 0.23427 0.27675 0.32410 0.34355 0.34639 Eigenvalues --- 0.34739 0.35367 0.35871 0.36000 0.36878 Eigenvalues --- 0.41248 0.53083 0.60930 1.012011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.65796432D-07 EMin= 6.76012817D-03 Quartic linear search produced a step of 0.10409. Iteration 1 RMS(Cart)= 0.00178313 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59167 0.00004 0.00011 0.00027 0.00038 2.59205 R2 2.84289 -0.00001 -0.00002 -0.00007 -0.00009 2.84280 R3 2.26480 -0.00017 -0.00004 -0.00017 -0.00021 2.26459 R4 2.62621 -0.00029 0.00023 -0.00065 -0.00043 2.62579 R5 2.49825 -0.00014 -0.00017 -0.00008 -0.00024 2.49801 R6 2.04521 0.00005 -0.00000 0.00013 0.00013 2.04534 R7 2.04442 -0.00001 -0.00002 0.00003 0.00000 2.04442 R8 2.03900 0.00007 0.00011 0.00003 0.00014 2.03914 R9 2.05379 0.00001 -0.00001 0.00005 0.00004 2.05382 R10 2.06309 -0.00002 0.00000 -0.00004 -0.00004 2.06305 R11 2.06261 -0.00002 -0.00001 -0.00006 -0.00007 2.06254 A1 1.91307 -0.00004 0.00007 -0.00041 -0.00034 1.91272 A2 2.17355 -0.00013 -0.00008 -0.00013 -0.00020 2.17335 A3 2.19655 0.00017 0.00001 0.00054 0.00054 2.19710 A4 2.13300 -0.00043 -0.00070 -0.00046 -0.00116 2.13184 A5 2.21955 -0.00026 -0.00110 0.00017 -0.00096 2.21859 A6 1.91202 0.00016 0.00062 0.00035 0.00094 1.91296 A7 2.14933 0.00015 0.00081 -0.00053 0.00025 2.14958 A8 2.06476 0.00001 0.00058 -0.00048 0.00010 2.06486 A9 2.15056 -0.00005 -0.00036 0.00023 -0.00013 2.15043 A10 2.06765 0.00004 -0.00022 0.00023 0.00001 2.06766 A11 1.90885 0.00003 0.00000 0.00021 0.00021 1.90906 A12 1.91792 -0.00003 -0.00003 -0.00017 -0.00020 1.91772 A13 1.92036 -0.00004 0.00006 -0.00032 -0.00026 1.92010 A14 1.91938 -0.00001 -0.00002 -0.00009 -0.00011 1.91927 A15 1.92289 0.00001 0.00004 0.00007 0.00011 1.92299 A16 1.87427 0.00004 -0.00005 0.00030 0.00025 1.87452 D1 3.09967 -0.00002 0.00007 -0.00090 -0.00084 3.09883 D2 -0.03704 -0.00004 0.00016 -0.00131 -0.00115 -0.03819 D3 3.10050 -0.00000 -0.00061 0.00066 0.00005 3.10054 D4 -1.07415 -0.00001 -0.00066 0.00058 -0.00008 -1.07423 D5 0.98609 -0.00000 -0.00070 0.00065 -0.00006 0.98603 D6 -0.04606 0.00002 -0.00071 0.00107 0.00036 -0.04570 D7 2.06248 0.00001 -0.00075 0.00099 0.00023 2.06271 D8 -2.16047 0.00001 -0.00080 0.00106 0.00026 -2.16021 D9 0.73304 -0.00154 0.00000 0.00000 -0.00000 0.73304 D10 -2.47990 -0.00077 0.00411 -0.00032 0.00378 -2.47612 D11 3.08697 0.00046 0.00228 -0.00016 0.00212 3.08909 D12 -0.07790 0.00040 0.00222 -0.00094 0.00129 -0.07661 D13 0.02569 -0.00041 -0.00231 0.00017 -0.00215 0.02354 D14 -3.13917 -0.00047 -0.00237 -0.00061 -0.00298 3.14103 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.004397 0.001800 NO RMS Displacement 0.001784 0.001200 NO Predicted change in Energy=-1.141779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070301 -0.185512 -0.102529 2 8 0 0.078875 0.084919 1.233902 3 6 0 1.286450 -0.101272 1.895585 4 6 0 2.493830 0.205702 1.453559 5 1 0 3.337500 0.043336 2.111043 6 1 0 2.680481 0.589531 0.462491 7 6 0 -1.497815 0.057669 -0.510102 8 1 0 -1.602927 -0.117366 -1.577589 9 1 0 -2.160868 -0.609458 0.044114 10 1 0 -1.786670 1.081553 -0.266213 11 8 0 0.811065 -0.562399 -0.821719 12 1 0 1.100183 -0.486704 2.889680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371653 0.000000 3 C 2.416677 1.389507 0.000000 4 C 3.024769 2.427931 1.321888 0.000000 5 H 4.070059 3.374869 2.067399 1.081863 0.000000 6 H 2.913201 2.760084 2.115253 1.079065 1.856806 7 C 1.504344 2.351222 3.683032 4.450968 5.500080 8 H 2.128237 3.282356 4.517931 5.106433 6.167630 9 H 2.138154 2.629487 3.945909 4.931251 5.910193 10 H 2.139666 2.593045 3.939100 4.695467 5.743375 11 O 1.198367 2.276115 2.796851 2.932332 3.918021 12 H 3.227082 2.027664 1.082348 2.117574 2.427510 6 7 8 9 10 6 H 0.000000 7 C 4.322844 0.000000 8 H 4.796792 1.086837 0.000000 9 H 5.005125 1.091719 1.784201 0.000000 10 H 4.552860 1.091448 1.786302 1.759501 0.000000 11 O 2.543788 2.410917 2.568414 3.095847 3.124003 12 H 3.089801 4.313287 5.234473 4.329753 4.555546 11 12 11 O 0.000000 12 H 3.723412 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5077791 2.5763890 2.0645096 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9983322326 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.55D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000263 0.000637 0.000766 Rot= 1.000000 0.000180 0.000099 0.000037 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568146515 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312711 0.000906001 -0.000364508 2 8 -0.000306493 -0.002027632 0.000170441 3 6 -0.000099015 0.002106842 0.000593603 4 6 0.000173729 -0.001015320 -0.000465955 5 1 -0.000006080 -0.000004187 0.000002694 6 1 -0.000024569 0.000003200 0.000000794 7 6 -0.000036914 -0.000003263 0.000020074 8 1 -0.000007735 0.000000445 -0.000001670 9 1 0.000007818 0.000001033 -0.000000314 10 1 0.000014276 0.000002541 -0.000008302 11 8 -0.000028818 0.000029955 0.000049844 12 1 0.000001091 0.000000385 0.000003298 ------------------------------------------------------------------- Cartesian Forces: Max 0.002106842 RMS 0.000562039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433234 RMS 0.000280303 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 8 out of 61 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 DE= -1.19D-06 DEPred=-1.14D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-03 DXNew= 3.2980D-01 1.9131D-02 Trust test= 1.05D+00 RLast= 6.38D-03 DXMaxT set to 1.96D-01 ITU= 1 1 0 Eigenvalues --- 0.00676 0.01507 0.02431 0.03230 0.04212 Eigenvalues --- 0.04903 0.07434 0.07525 0.10229 0.14161 Eigenvalues --- 0.15835 0.16081 0.16349 0.16600 0.20345 Eigenvalues --- 0.22707 0.27741 0.32658 0.34364 0.34639 Eigenvalues --- 0.34716 0.35366 0.35864 0.35998 0.36661 Eigenvalues --- 0.40880 0.53346 0.62291 1.006401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.89232270D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09316 -0.09316 Iteration 1 RMS(Cart)= 0.00038112 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59205 0.00008 0.00004 0.00019 0.00023 2.59228 R2 2.84280 0.00002 -0.00001 0.00006 0.00005 2.84285 R3 2.26459 -0.00006 -0.00002 -0.00006 -0.00008 2.26450 R4 2.62579 -0.00004 -0.00004 -0.00007 -0.00011 2.62568 R5 2.49801 0.00005 -0.00002 0.00009 0.00007 2.49807 R6 2.04534 0.00000 0.00001 0.00001 0.00002 2.04536 R7 2.04442 -0.00000 0.00000 -0.00001 -0.00001 2.04441 R8 2.03914 -0.00000 0.00001 -0.00001 0.00000 2.03914 R9 2.05382 0.00000 0.00000 0.00000 0.00001 2.05383 R10 2.06305 -0.00001 -0.00000 -0.00002 -0.00002 2.06303 R11 2.06254 -0.00000 -0.00001 -0.00001 -0.00001 2.06252 A1 1.91272 -0.00003 -0.00003 -0.00013 -0.00016 1.91256 A2 2.17335 -0.00001 -0.00002 -0.00003 -0.00005 2.17330 A3 2.19710 0.00004 0.00005 0.00016 0.00021 2.19731 A4 2.13184 0.00002 -0.00011 0.00015 0.00004 2.13188 A5 2.21859 0.00001 -0.00009 0.00007 -0.00002 2.21858 A6 1.91296 -0.00001 0.00009 -0.00005 0.00004 1.91300 A7 2.14958 0.00004 0.00002 -0.00003 -0.00001 2.14958 A8 2.06486 0.00001 0.00001 0.00005 0.00006 2.06492 A9 2.15043 -0.00003 -0.00001 -0.00016 -0.00017 2.15025 A10 2.06766 0.00002 0.00000 0.00011 0.00011 2.06777 A11 1.90906 0.00001 0.00002 0.00008 0.00010 1.90916 A12 1.91772 -0.00001 -0.00002 -0.00002 -0.00004 1.91768 A13 1.92010 -0.00002 -0.00002 -0.00011 -0.00013 1.91997 A14 1.91927 -0.00000 -0.00001 0.00001 0.00000 1.91927 A15 1.92299 -0.00000 0.00001 -0.00004 -0.00003 1.92296 A16 1.87452 0.00001 0.00002 0.00007 0.00010 1.87462 D1 3.09883 -0.00001 -0.00008 -0.00036 -0.00044 3.09839 D2 -0.03819 -0.00001 -0.00011 -0.00039 -0.00049 -0.03868 D3 3.10054 0.00000 0.00000 0.00051 0.00052 3.10106 D4 -1.07423 0.00001 -0.00001 0.00057 0.00056 -1.07367 D5 0.98603 0.00001 -0.00001 0.00058 0.00058 0.98661 D6 -0.04570 0.00000 0.00003 0.00054 0.00057 -0.04513 D7 2.06271 0.00000 0.00002 0.00059 0.00062 2.06333 D8 -2.16021 0.00001 0.00002 0.00061 0.00063 -2.15958 D9 0.73304 -0.00143 -0.00000 0.00000 -0.00000 0.73304 D10 -2.47612 -0.00080 0.00035 -0.00010 0.00025 -2.47587 D11 3.08909 0.00036 0.00020 -0.00004 0.00015 3.08924 D12 -0.07661 0.00036 0.00012 0.00013 0.00025 -0.07636 D13 0.02354 -0.00035 -0.00020 0.00007 -0.00013 0.02341 D14 3.14103 -0.00035 -0.00028 0.00025 -0.00003 3.14100 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-4.398724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3717 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5043 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1984 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3895 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3219 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0823 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0819 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0791 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.591 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.5239 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.8845 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1454 -DE/DX = 0.0 ! ! A5 A(2,3,4) 127.116 -DE/DX = 0.0 ! ! A6 A(2,3,12) 109.6045 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.1621 -DE/DX = 0.0 ! ! A8 A(3,4,5) 118.3077 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.2104 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.4679 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3809 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8773 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0135 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9661 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1794 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4022 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.5497 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -2.188 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 177.648 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -61.5486 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 56.4956 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -2.6187 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.1846 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -123.7712 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 42.0 -DE/DX = -0.0014 ! ! D10 D(1,2,3,12) -141.8713 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 176.9916 -DE/DX = 0.0004 ! ! D12 D(2,3,4,6) -4.3896 -DE/DX = 0.0004 ! ! D13 D(12,3,4,5) 1.349 -DE/DX = -0.0004 ! ! D14 D(12,3,4,6) 179.9678 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02990657 RMS(Int)= 0.00979306 Iteration 2 RMS(Cart)= 0.00057281 RMS(Int)= 0.00978552 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00978552 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00978552 Iteration 1 RMS(Cart)= 0.01071388 RMS(Int)= 0.00349990 Iteration 2 RMS(Cart)= 0.00383374 RMS(Int)= 0.00388079 Iteration 3 RMS(Cart)= 0.00137048 RMS(Int)= 0.00417508 Iteration 4 RMS(Cart)= 0.00048976 RMS(Int)= 0.00429569 Iteration 5 RMS(Cart)= 0.00017501 RMS(Int)= 0.00434054 Iteration 6 RMS(Cart)= 0.00006253 RMS(Int)= 0.00435678 Iteration 7 RMS(Cart)= 0.00002234 RMS(Int)= 0.00436261 Iteration 8 RMS(Cart)= 0.00000798 RMS(Int)= 0.00436470 Iteration 9 RMS(Cart)= 0.00000285 RMS(Int)= 0.00436544 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00436571 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00436581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078738 -0.213646 -0.107659 2 8 0 0.089478 0.083730 1.220913 3 6 0 1.295565 -0.125382 1.878353 4 6 0 2.499978 0.231810 1.466656 5 1 0 3.339279 0.062960 2.128080 6 1 0 2.688800 0.663218 0.495690 7 6 0 -1.501143 0.065090 -0.510495 8 1 0 -1.620564 -0.132351 -1.572579 9 1 0 -2.180518 -0.566853 0.064870 10 1 0 -1.755165 1.103388 -0.289651 11 8 0 0.784613 -0.635347 -0.823839 12 1 0 1.108218 -0.536618 2.861883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371799 0.000000 3 C 2.416762 1.389461 0.000000 4 C 3.053960 2.427515 1.322002 0.000000 5 H 4.093639 3.374107 2.067512 1.081859 0.000000 6 H 2.965162 2.760114 2.115360 1.079139 1.856914 7 C 1.504396 2.351212 3.682995 4.466082 5.512874 8 H 2.128339 3.282459 4.518051 5.133072 6.191371 9 H 2.138223 2.629178 3.945474 4.950748 5.926353 10 H 2.139651 2.593109 3.939171 4.685136 5.734220 11 O 1.198383 2.276247 2.796958 2.990118 3.965826 12 H 3.214242 2.028656 1.082379 2.115214 2.423962 6 7 8 9 10 6 H 0.000000 7 C 4.350378 0.000000 8 H 4.845749 1.086861 0.000000 9 H 5.040727 1.091763 1.784259 0.000000 10 H 4.534240 1.091494 1.786357 1.759635 0.000000 11 O 2.655815 2.411116 2.568754 3.096207 3.123944 12 H 3.088156 4.306246 5.222465 4.317404 4.562975 11 12 11 O 0.000000 12 H 3.701217 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5053615 2.5431461 2.0592799 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6461407865 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.69D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.004507 -0.033036 -0.006834 Rot= 0.999961 0.007845 -0.000921 0.003989 Ang= 1.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567823267 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708285 0.000772271 -0.000784393 2 8 -0.000305427 -0.002462230 -0.000587241 3 6 0.000154967 0.004674385 0.002733974 4 6 -0.000892885 -0.001874963 -0.000909174 5 1 0.000104976 -0.000195419 -0.000327701 6 1 -0.000058179 0.000066390 -0.000523151 7 6 -0.000029054 0.000031141 0.000003899 8 1 -0.000005295 0.000005324 0.000019482 9 1 0.000038834 0.000024926 -0.000014661 10 1 0.000001605 -0.000032761 -0.000011450 11 8 0.000148297 0.000201673 0.000690763 12 1 0.000133876 -0.001210737 -0.000290348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004674385 RMS 0.001121181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002697239 RMS 0.000861995 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00676 0.01507 0.02436 0.03230 0.04212 Eigenvalues --- 0.04903 0.07435 0.07525 0.10220 0.14161 Eigenvalues --- 0.15835 0.16072 0.16334 0.16600 0.20348 Eigenvalues --- 0.22708 0.27741 0.32656 0.34363 0.34639 Eigenvalues --- 0.34716 0.35366 0.35864 0.35998 0.36661 Eigenvalues --- 0.40880 0.53342 0.62291 1.006401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.73084271D-04 EMin= 6.76124355D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01752568 RMS(Int)= 0.00025597 Iteration 2 RMS(Cart)= 0.00027859 RMS(Int)= 0.00007615 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007615 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59232 -0.00023 0.00000 0.00284 0.00284 2.59516 R2 2.84290 0.00000 0.00000 0.00017 0.00017 2.84307 R3 2.26462 -0.00038 0.00000 -0.00116 -0.00116 2.26345 R4 2.62570 -0.00038 0.00000 0.00094 0.00094 2.62664 R5 2.49822 -0.00076 0.00000 -0.00107 -0.00107 2.49715 R6 2.04540 0.00017 0.00000 0.00027 0.00027 2.04567 R7 2.04442 -0.00009 0.00000 -0.00026 -0.00026 2.04416 R8 2.03928 0.00049 0.00000 0.00104 0.00104 2.04031 R9 2.05387 -0.00002 0.00000 -0.00000 -0.00000 2.05387 R10 2.06313 -0.00005 0.00000 -0.00017 -0.00017 2.06296 R11 2.06263 -0.00003 0.00000 -0.00023 -0.00023 2.06239 A1 1.91252 0.00045 0.00000 -0.00077 -0.00077 1.91175 A2 2.17333 -0.00094 0.00000 -0.00128 -0.00128 2.17205 A3 2.19733 0.00049 0.00000 0.00205 0.00205 2.19938 A4 2.13184 -0.00270 0.00000 -0.00652 -0.00652 2.12531 A5 2.21780 -0.00220 0.00000 -0.01021 -0.01049 2.20732 A6 1.91440 0.00117 0.00000 0.00711 0.00683 1.92123 A7 2.14519 0.00125 0.00000 0.00753 0.00725 2.15244 A8 2.06488 0.00040 0.00000 0.00560 0.00560 2.07048 A9 2.15032 -0.00037 0.00000 -0.00474 -0.00474 2.14559 A10 2.06774 -0.00003 0.00000 -0.00085 -0.00085 2.06689 A11 1.90911 0.00001 0.00000 0.00090 0.00090 1.91001 A12 1.91771 -0.00002 0.00000 -0.00078 -0.00078 1.91693 A13 1.91996 0.00001 0.00000 -0.00053 -0.00053 1.91943 A14 1.91927 0.00000 0.00000 -0.00023 -0.00023 1.91904 A15 1.92299 -0.00001 0.00000 0.00015 0.00015 1.92314 A16 1.87462 0.00000 0.00000 0.00047 0.00047 1.87509 D1 3.09839 -0.00001 0.00000 -0.00282 -0.00282 3.09556 D2 -0.03868 -0.00005 0.00000 -0.00257 -0.00257 -0.04125 D3 3.10106 -0.00001 0.00000 -0.00121 -0.00121 3.09985 D4 -1.07368 -0.00001 0.00000 -0.00142 -0.00142 -1.07510 D5 0.98661 -0.00002 0.00000 -0.00164 -0.00164 0.98497 D6 -0.04513 0.00002 0.00000 -0.00149 -0.00149 -0.04662 D7 2.06331 0.00002 0.00000 -0.00169 -0.00169 2.06162 D8 -2.15959 0.00002 0.00000 -0.00191 -0.00191 -2.16150 D9 0.83776 -0.00251 0.00000 0.00000 0.00000 0.83776 D10 -2.41754 -0.00028 0.00000 0.04409 0.04405 -2.37348 D11 3.06332 0.00152 0.00000 0.02506 0.02509 3.08841 D12 -0.10228 0.00112 0.00000 0.02572 0.02574 -0.07653 D13 0.04932 -0.00094 0.00000 -0.02417 -0.02420 0.02512 D14 -3.11628 -0.00134 0.00000 -0.02352 -0.02354 -3.13982 Item Value Threshold Converged? Maximum Force 0.002697 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.045467 0.001800 NO RMS Displacement 0.017636 0.001200 NO Predicted change in Energy=-8.706054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075654 -0.213252 -0.099493 2 8 0 0.086008 0.096461 1.228625 3 6 0 1.290907 -0.115918 1.888244 4 6 0 2.491765 0.234996 1.462810 5 1 0 3.343131 0.050966 2.104241 6 1 0 2.664740 0.678695 0.493823 7 6 0 -1.495377 0.065643 -0.511906 8 1 0 -1.610752 -0.139765 -1.572925 9 1 0 -2.178496 -0.560494 0.065198 10 1 0 -1.747591 1.106133 -0.300110 11 8 0 0.791109 -0.643778 -0.805197 12 1 0 1.110015 -0.559684 2.858914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373301 0.000000 3 C 2.414139 1.389959 0.000000 4 C 3.038644 2.421095 1.321436 0.000000 5 H 4.076070 3.373073 2.070296 1.081723 0.000000 6 H 2.942338 2.743864 2.112637 1.079687 1.856799 7 C 1.504486 2.351845 3.681992 4.452581 5.500509 8 H 2.129067 3.283821 4.516624 5.117301 6.172429 9 H 2.137672 2.629283 3.944351 4.939378 5.917764 10 H 2.139251 2.592017 3.938880 4.673211 5.727977 11 O 1.197768 2.276303 2.789814 2.967883 3.931960 12 H 3.205932 2.033951 1.082520 2.118928 2.435001 6 7 8 9 10 6 H 0.000000 7 C 4.323644 0.000000 8 H 4.818833 1.086860 0.000000 9 H 5.017593 1.091672 1.784038 0.000000 10 H 4.503520 1.091370 1.786350 1.759766 0.000000 11 O 2.635693 2.411911 2.571453 3.095654 3.124467 12 H 3.089402 4.305988 5.217289 4.314992 4.573870 11 12 11 O 0.000000 12 H 3.678924 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4913668 2.5569241 2.0696459 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8519815328 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.64D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.001904 0.000163 0.007792 Rot= 0.999994 0.003093 0.000776 0.001139 Ang= 0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567915363 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211528 0.001040299 0.000189368 2 8 -0.000551227 -0.001914132 -0.000148330 3 6 0.000285068 0.002012858 0.000675232 4 6 -0.000286255 -0.000987732 -0.000473058 5 1 0.000002504 -0.000008691 -0.000017937 6 1 0.000049153 -0.000012197 -0.000076682 7 6 0.000143710 -0.000045966 -0.000041053 8 1 0.000048410 -0.000000036 0.000001777 9 1 -0.000020862 0.000031369 0.000018355 10 1 -0.000045577 0.000010365 0.000010440 11 8 0.000134924 -0.000070142 -0.000112449 12 1 0.000028624 -0.000055995 -0.000025664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012858 RMS 0.000555348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001453365 RMS 0.000314448 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.21D-05 DEPred=-8.71D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 3.2980D-01 2.0631D-01 Trust test= 1.06D+00 RLast= 6.88D-02 DXMaxT set to 2.06D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00676 0.01515 0.02438 0.03226 0.04168 Eigenvalues --- 0.04900 0.07433 0.07531 0.10278 0.14185 Eigenvalues --- 0.15826 0.16076 0.16364 0.16599 0.20259 Eigenvalues --- 0.22788 0.27605 0.32043 0.34235 0.34637 Eigenvalues --- 0.34699 0.35366 0.35860 0.35997 0.36450 Eigenvalues --- 0.40750 0.52597 0.61751 1.007281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.76039011D-06 EMin= 6.76255722D-03 Quartic linear search produced a step of 0.06501. Iteration 1 RMS(Cart)= 0.00284179 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59516 -0.00034 0.00018 -0.00073 -0.00055 2.59462 R2 2.84307 -0.00012 0.00001 -0.00037 -0.00036 2.84271 R3 2.26345 0.00019 -0.00008 0.00027 0.00020 2.26365 R4 2.62664 -0.00004 0.00006 0.00008 0.00014 2.62678 R5 2.49715 -0.00030 -0.00007 -0.00036 -0.00043 2.49672 R6 2.04567 -0.00000 0.00002 -0.00006 -0.00004 2.04562 R7 2.04416 -0.00001 -0.00002 0.00002 0.00000 2.04416 R8 2.04031 0.00007 0.00007 0.00006 0.00013 2.04044 R9 2.05387 -0.00001 -0.00000 -0.00002 -0.00002 2.05385 R10 2.06296 0.00000 -0.00001 0.00003 0.00002 2.06298 R11 2.06239 0.00002 -0.00002 0.00008 0.00006 2.06246 A1 1.91175 0.00015 -0.00005 0.00059 0.00054 1.91229 A2 2.17205 -0.00007 -0.00008 0.00011 0.00002 2.17207 A3 2.19938 -0.00008 0.00013 -0.00070 -0.00056 2.19882 A4 2.12531 -0.00057 -0.00042 -0.00127 -0.00170 2.12361 A5 2.20732 -0.00027 -0.00068 -0.00030 -0.00100 2.20632 A6 1.92123 0.00015 0.00044 0.00034 0.00076 1.92200 A7 2.15244 0.00016 0.00047 -0.00011 0.00035 2.15279 A8 2.07048 -0.00001 0.00036 -0.00042 -0.00006 2.07042 A9 2.14559 0.00004 -0.00031 0.00056 0.00025 2.14584 A10 2.06689 -0.00003 -0.00006 -0.00016 -0.00021 2.06668 A11 1.91001 -0.00008 0.00006 -0.00054 -0.00048 1.90952 A12 1.91693 0.00003 -0.00005 0.00030 0.00024 1.91717 A13 1.91943 0.00006 -0.00003 0.00037 0.00033 1.91976 A14 1.91904 0.00003 -0.00002 0.00024 0.00023 1.91927 A15 1.92314 0.00001 0.00001 0.00001 0.00002 1.92316 A16 1.87509 -0.00005 0.00003 -0.00036 -0.00033 1.87476 D1 3.09556 0.00005 -0.00018 0.00250 0.00232 3.09788 D2 -0.04125 0.00003 -0.00017 0.00236 0.00219 -0.03905 D3 3.09985 -0.00001 -0.00008 0.00010 0.00002 3.09986 D4 -1.07510 -0.00000 -0.00009 0.00024 0.00014 -1.07496 D5 0.98497 -0.00001 -0.00011 0.00019 0.00009 0.98506 D6 -0.04662 0.00001 -0.00010 0.00024 0.00014 -0.04648 D7 2.06162 0.00001 -0.00011 0.00038 0.00027 2.06189 D8 -2.16150 0.00001 -0.00012 0.00034 0.00022 -2.16128 D9 0.83776 -0.00145 0.00000 0.00000 -0.00000 0.83776 D10 -2.37348 -0.00077 0.00286 -0.00104 0.00183 -2.37166 D11 3.08841 0.00040 0.00163 -0.00043 0.00120 3.08961 D12 -0.07653 0.00034 0.00167 -0.00154 0.00013 -0.07640 D13 0.02512 -0.00037 -0.00157 0.00072 -0.00086 0.02427 D14 -3.13982 -0.00042 -0.00153 -0.00039 -0.00192 3.14144 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.006999 0.001800 NO RMS Displacement 0.002843 0.001200 NO Predicted change in Energy=-1.229043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075683 -0.214066 -0.097275 2 8 0 0.084827 0.095744 1.230662 3 6 0 1.290542 -0.116283 1.889055 4 6 0 2.490044 0.235991 1.461634 5 1 0 3.342874 0.051529 2.100993 6 1 0 2.661036 0.680419 0.492554 7 6 0 -1.494244 0.066185 -0.512071 8 1 0 -1.607606 -0.139686 -1.573206 9 1 0 -2.179217 -0.558756 0.064151 10 1 0 -1.745970 1.107041 -0.301322 11 8 0 0.791435 -0.645780 -0.801995 12 1 0 1.111767 -0.562338 2.859042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373012 0.000000 3 C 2.412808 1.390031 0.000000 4 C 3.035737 2.420348 1.321208 0.000000 5 H 4.073015 3.372581 2.070059 1.081724 0.000000 6 H 2.938985 2.742900 2.112629 1.079754 1.856740 7 C 1.504298 2.351905 3.681540 4.449595 5.497820 8 H 2.128543 3.283509 4.515204 5.112936 6.167946 9 H 2.137692 2.629642 3.945287 4.938277 5.917319 10 H 2.139350 2.592588 3.938868 4.670177 5.725518 11 O 1.197874 2.276148 2.787693 2.964255 3.927267 12 H 3.204862 2.034527 1.082497 2.118897 2.435017 6 7 8 9 10 6 H 0.000000 7 C 4.318901 0.000000 8 H 4.812613 1.086849 0.000000 9 H 5.014692 1.091683 1.784179 0.000000 10 H 4.498216 1.091405 1.786383 1.759589 0.000000 11 O 2.632502 2.411489 2.570271 3.095570 3.124337 12 H 3.089489 4.307057 5.217131 4.317640 4.576177 11 12 11 O 0.000000 12 H 3.675972 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4899218 2.5594759 2.0719408 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9036932169 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.63D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000310 -0.001121 0.001656 Rot= 1.000000 0.000303 0.000055 0.000095 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567916776 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220598 0.000980291 -0.000040073 2 8 -0.000468429 -0.001906295 -0.000048545 3 6 0.000131584 0.001921971 0.000690102 4 6 0.000014031 -0.000953913 -0.000477381 5 1 0.000013644 0.000014932 -0.000008598 6 1 0.000023197 -0.000001557 -0.000008594 7 6 0.000040492 -0.000019231 -0.000035820 8 1 0.000001109 -0.000001815 0.000002114 9 1 -0.000013409 0.000010642 0.000003544 10 1 -0.000012458 0.000003650 0.000002779 11 8 0.000057055 -0.000044437 -0.000074655 12 1 -0.000007414 -0.000004237 -0.000004873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921971 RMS 0.000532508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370864 RMS 0.000269175 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 9 out of 61 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 DE= -1.41D-06 DEPred=-1.23D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-03 DXNew= 3.4697D-01 1.5337D-02 Trust test= 1.15D+00 RLast= 5.11D-03 DXMaxT set to 2.06D-01 ITU= 1 1 0 Eigenvalues --- 0.00676 0.01439 0.02476 0.03219 0.04255 Eigenvalues --- 0.04899 0.07432 0.07527 0.10336 0.14140 Eigenvalues --- 0.15256 0.16120 0.16202 0.16609 0.19813 Eigenvalues --- 0.21559 0.27965 0.32502 0.34065 0.34626 Eigenvalues --- 0.34699 0.35363 0.35802 0.35983 0.36401 Eigenvalues --- 0.39123 0.54153 0.61318 1.002911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.17345686D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30122 -0.30122 Iteration 1 RMS(Cart)= 0.00096394 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59462 -0.00011 -0.00016 -0.00019 -0.00035 2.59426 R2 2.84271 -0.00001 -0.00011 0.00007 -0.00004 2.84268 R3 2.26365 0.00010 0.00006 0.00009 0.00015 2.26380 R4 2.62678 0.00009 0.00004 0.00029 0.00033 2.62711 R5 2.49672 -0.00005 -0.00013 0.00001 -0.00012 2.49660 R6 2.04562 -0.00000 -0.00001 -0.00001 -0.00002 2.04560 R7 2.04416 0.00000 0.00000 0.00000 0.00000 2.04417 R8 2.04044 0.00001 0.00004 0.00000 0.00004 2.04048 R9 2.05385 -0.00000 -0.00001 -0.00000 -0.00001 2.05384 R10 2.06298 0.00000 0.00001 0.00001 0.00002 2.06300 R11 2.06246 0.00001 0.00002 0.00001 0.00003 2.06249 A1 1.91229 0.00005 0.00016 0.00013 0.00030 1.91258 A2 2.17207 -0.00000 0.00001 0.00004 0.00005 2.17212 A3 2.19882 -0.00005 -0.00017 -0.00017 -0.00034 2.19847 A4 2.12361 -0.00002 -0.00051 0.00038 -0.00013 2.12348 A5 2.20632 -0.00003 -0.00030 0.00001 -0.00030 2.20602 A6 1.92200 -0.00000 0.00023 -0.00023 -0.00000 1.92199 A7 2.15279 0.00007 0.00010 0.00019 0.00030 2.15309 A8 2.07042 0.00001 -0.00002 0.00018 0.00016 2.07058 A9 2.14584 0.00001 0.00008 -0.00005 0.00003 2.14586 A10 2.06668 -0.00003 -0.00006 -0.00013 -0.00019 2.06649 A11 1.90952 -0.00001 -0.00015 0.00006 -0.00008 1.90944 A12 1.91717 0.00002 0.00007 0.00007 0.00015 1.91732 A13 1.91976 0.00001 0.00010 0.00001 0.00011 1.91987 A14 1.91927 -0.00000 0.00007 -0.00005 0.00002 1.91929 A15 1.92316 -0.00000 0.00001 -0.00002 -0.00001 1.92315 A16 1.87476 -0.00002 -0.00010 -0.00008 -0.00018 1.87458 D1 3.09788 0.00002 0.00070 0.00053 0.00123 3.09911 D2 -0.03905 0.00002 0.00066 0.00061 0.00127 -0.03779 D3 3.09986 0.00000 0.00000 0.00027 0.00027 3.10014 D4 -1.07496 0.00000 0.00004 0.00030 0.00034 -1.07462 D5 0.98506 0.00000 0.00003 0.00025 0.00027 0.98533 D6 -0.04648 0.00000 0.00004 0.00019 0.00023 -0.04624 D7 2.06189 0.00000 0.00008 0.00022 0.00030 2.06219 D8 -2.16128 0.00000 0.00007 0.00017 0.00023 -2.16105 D9 0.83776 -0.00137 -0.00000 0.00000 -0.00000 0.83776 D10 -2.37166 -0.00077 0.00055 -0.00052 0.00003 -2.37162 D11 3.08961 0.00033 0.00036 -0.00053 -0.00017 3.08944 D12 -0.07640 0.00033 0.00004 -0.00027 -0.00023 -0.07664 D13 0.02427 -0.00035 -0.00026 0.00007 -0.00019 0.02408 D14 3.14144 -0.00034 -0.00058 0.00032 -0.00026 3.14118 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001989 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-1.089934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075813 -0.214603 -0.096709 2 8 0 0.084587 0.094875 1.231125 3 6 0 1.290685 -0.116764 1.889308 4 6 0 2.489708 0.236406 1.461476 5 1 0 3.343034 0.052527 2.100346 6 1 0 2.660035 0.681050 0.492354 7 6 0 -1.493996 0.066464 -0.512180 8 1 0 -1.606933 -0.139564 -1.573323 9 1 0 -2.179752 -0.557825 0.063836 10 1 0 -1.745270 1.107518 -0.301784 11 8 0 0.791195 -0.646832 -0.801385 12 1 0 1.112323 -0.563251 2.859158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372825 0.000000 3 C 2.412707 1.390204 0.000000 4 C 3.035334 2.420269 1.321146 0.000000 5 H 4.072706 3.372658 2.070105 1.081727 0.000000 6 H 2.938376 2.742684 2.112607 1.079776 1.856656 7 C 1.504279 2.351987 3.681733 4.449055 5.497485 8 H 2.128461 3.283463 4.515144 5.112125 6.167246 9 H 2.137787 2.629793 3.945987 4.938427 5.917860 10 H 2.139427 2.592997 3.939134 4.669365 5.724865 11 O 1.197953 2.276076 2.787524 2.964051 3.926963 12 H 3.204743 2.034666 1.082485 2.118999 2.435375 6 7 8 9 10 6 H 0.000000 7 C 4.317728 0.000000 8 H 4.811178 1.086843 0.000000 9 H 5.014177 1.091692 1.784196 0.000000 10 H 4.496581 1.091421 1.786383 1.759494 0.000000 11 O 2.632412 2.411333 2.569868 3.095651 3.124260 12 H 3.089573 4.307593 5.217351 4.318751 4.576993 11 12 11 O 0.000000 12 H 3.675553 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4892150 2.5595785 2.0722974 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9074423426 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.62D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000144 -0.000707 0.000399 Rot= 1.000000 0.000071 0.000000 0.000028 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567916907 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268309 0.000914008 -0.000180453 2 8 -0.000400741 -0.001891525 0.000046114 3 6 0.000016247 0.001923231 0.000649028 4 6 0.000086643 -0.000938100 -0.000490646 5 1 0.000005444 0.000005279 -0.000000060 6 1 0.000009974 -0.000001231 0.000004879 7 6 0.000004338 -0.000003557 -0.000006002 8 1 -0.000002520 -0.000002759 0.000001672 9 1 -0.000003366 0.000002261 0.000000771 10 1 0.000001479 0.000001911 -0.000001753 11 8 0.000016022 -0.000010823 -0.000021538 12 1 -0.000001830 0.000001305 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923231 RMS 0.000525206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362516 RMS 0.000265780 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 9 out of 61 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 DE= -1.31D-07 DEPred=-1.09D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.14D-03 DXMaxT set to 2.06D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00647 0.01354 0.02425 0.03225 0.04208 Eigenvalues --- 0.04899 0.07424 0.07526 0.10507 0.14072 Eigenvalues --- 0.14740 0.16052 0.16180 0.16615 0.19517 Eigenvalues --- 0.20815 0.28056 0.33542 0.34081 0.34611 Eigenvalues --- 0.34705 0.35349 0.35685 0.35963 0.36751 Eigenvalues --- 0.37180 0.54260 0.62246 0.992721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.90325504D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41061 -0.39770 -0.01291 Iteration 1 RMS(Cart)= 0.00032920 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59426 -0.00004 -0.00015 -0.00001 -0.00017 2.59410 R2 2.84268 0.00000 -0.00002 0.00002 -0.00000 2.84267 R3 2.26380 0.00003 0.00006 -0.00001 0.00006 2.26386 R4 2.62711 0.00003 0.00014 -0.00005 0.00009 2.62720 R5 2.49660 -0.00000 -0.00005 0.00003 -0.00002 2.49658 R6 2.04560 -0.00000 -0.00001 0.00000 -0.00001 2.04559 R7 2.04417 0.00000 0.00000 0.00001 0.00001 2.04418 R8 2.04048 -0.00000 0.00002 -0.00002 -0.00000 2.04048 R9 2.05384 -0.00000 -0.00000 0.00000 -0.00000 2.05383 R10 2.06300 0.00000 0.00001 -0.00000 0.00001 2.06300 R11 2.06249 0.00000 0.00001 -0.00000 0.00001 2.06250 A1 1.91258 0.00000 0.00013 -0.00005 0.00008 1.91266 A2 2.17212 0.00001 0.00002 -0.00000 0.00001 2.17213 A3 2.19847 -0.00001 -0.00015 0.00005 -0.00009 2.19838 A4 2.12348 0.00002 -0.00008 0.00011 0.00004 2.12352 A5 2.20602 0.00002 -0.00013 0.00014 0.00001 2.20603 A6 1.92199 -0.00002 0.00001 -0.00006 -0.00005 1.92195 A7 2.15309 0.00004 0.00013 -0.00009 0.00004 2.15312 A8 2.07058 -0.00000 0.00007 -0.00007 -0.00000 2.07058 A9 2.14586 0.00001 0.00001 0.00007 0.00008 2.14594 A10 2.06649 -0.00001 -0.00008 0.00000 -0.00008 2.06641 A11 1.90944 0.00000 -0.00004 0.00003 -0.00001 1.90943 A12 1.91732 0.00000 0.00006 -0.00001 0.00006 1.91738 A13 1.91987 -0.00000 0.00005 -0.00005 -0.00000 1.91987 A14 1.91929 -0.00000 0.00001 -0.00002 -0.00000 1.91928 A15 1.92315 -0.00000 -0.00001 -0.00000 -0.00001 1.92314 A16 1.87458 -0.00000 -0.00008 0.00005 -0.00003 1.87455 D1 3.09911 0.00000 0.00053 -0.00012 0.00041 3.09952 D2 -0.03779 0.00001 0.00055 -0.00014 0.00041 -0.03738 D3 3.10014 0.00000 0.00011 0.00029 0.00041 3.10054 D4 -1.07462 0.00000 0.00014 0.00029 0.00043 -1.07419 D5 0.98533 0.00000 0.00011 0.00031 0.00042 0.98576 D6 -0.04624 0.00000 0.00010 0.00031 0.00041 -0.04583 D7 2.06219 0.00000 0.00013 0.00031 0.00044 2.06262 D8 -2.16105 0.00000 0.00010 0.00033 0.00043 -2.16062 D9 0.83776 -0.00136 -0.00000 0.00000 -0.00000 0.83776 D10 -2.37162 -0.00076 0.00004 -0.00012 -0.00008 -2.37171 D11 3.08944 0.00033 -0.00005 -0.00010 -0.00016 3.08929 D12 -0.07664 0.00034 -0.00009 -0.00001 -0.00010 -0.07674 D13 0.02408 -0.00034 -0.00009 0.00003 -0.00006 0.02402 D14 3.14118 -0.00034 -0.00013 0.00013 -0.00000 3.14118 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.393382D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5043 -DE/DX = 0.0 ! ! R3 R(1,11) 1.198 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3902 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3211 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0825 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0798 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.583 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.4531 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.9633 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6666 -DE/DX = 0.0 ! ! A5 A(2,3,4) 126.3958 -DE/DX = 0.0 ! ! A6 A(2,3,12) 110.1222 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.3628 -DE/DX = 0.0 ! ! A8 A(3,4,5) 118.6357 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.9488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.4011 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4028 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8543 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0006 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9672 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1884 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4055 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.5658 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -2.165 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 177.6248 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -61.571 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 56.4555 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -2.6494 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.1547 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -123.8188 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 48.0 -DE/DX = -0.0014 ! ! D10 D(1,2,3,12) -135.8841 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 177.012 -DE/DX = 0.0003 ! ! D12 D(2,3,4,6) -4.3909 -DE/DX = 0.0003 ! ! D13 D(12,3,4,5) 1.3795 -DE/DX = -0.0003 ! ! D14 D(12,3,4,6) 179.9766 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03008237 RMS(Int)= 0.00979037 Iteration 2 RMS(Cart)= 0.00056728 RMS(Int)= 0.00978276 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00978276 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00978276 Iteration 1 RMS(Cart)= 0.01076797 RMS(Int)= 0.00349676 Iteration 2 RMS(Cart)= 0.00385037 RMS(Int)= 0.00387720 Iteration 3 RMS(Cart)= 0.00137550 RMS(Int)= 0.00417095 Iteration 4 RMS(Cart)= 0.00049124 RMS(Int)= 0.00429126 Iteration 5 RMS(Cart)= 0.00017542 RMS(Int)= 0.00433596 Iteration 6 RMS(Cart)= 0.00006264 RMS(Int)= 0.00435214 Iteration 7 RMS(Cart)= 0.00002237 RMS(Int)= 0.00435794 Iteration 8 RMS(Cart)= 0.00000799 RMS(Int)= 0.00436002 Iteration 9 RMS(Cart)= 0.00000285 RMS(Int)= 0.00436076 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00436103 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00436112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085458 -0.242615 -0.101962 2 8 0 0.096441 0.093476 1.216538 3 6 0 1.301225 -0.140194 1.869780 4 6 0 2.496453 0.262332 1.476056 5 1 0 3.345099 0.073452 2.119696 6 1 0 2.668893 0.752705 0.529551 7 6 0 -1.497659 0.073461 -0.512708 8 1 0 -1.626508 -0.154785 -1.567493 9 1 0 -2.197861 -0.514246 0.084145 10 1 0 -1.713807 1.126926 -0.326112 11 8 0 0.761158 -0.719179 -0.802991 12 1 0 1.121826 -0.611334 2.827720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372765 0.000000 3 C 2.412705 1.390263 0.000000 4 C 3.067797 2.419901 1.321217 0.000000 5 H 4.099315 3.371925 2.070151 1.081734 0.000000 6 H 2.995983 2.742998 2.112817 1.079848 1.856663 7 C 1.504303 2.351987 3.681800 4.465847 5.511974 8 H 2.128457 3.283445 4.515161 5.141594 6.193895 9 H 2.137911 2.629726 3.946139 4.957527 5.934076 10 H 2.139487 2.593219 3.939283 4.660646 5.717019 11 O 1.198045 2.276126 2.787580 3.027981 3.980844 12 H 3.190067 2.035702 1.082500 2.116574 2.431702 6 7 8 9 10 6 H 0.000000 7 C 4.348313 0.000000 8 H 4.865347 1.086862 0.000000 9 H 5.048647 1.091749 1.784254 0.000000 10 H 4.481099 1.091479 1.786458 1.759564 0.000000 11 O 2.753464 2.411389 2.569816 3.095932 3.124255 12 H 3.087976 4.299896 5.203814 4.307778 4.583560 11 12 11 O 0.000000 12 H 3.650175 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4893769 2.5234422 2.0659433 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5318304333 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.72D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.005120 -0.032768 -0.007491 Rot= 0.999961 0.007766 -0.001038 0.004042 Ang= 1.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567612346 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597710 0.000729139 -0.000540395 2 8 -0.000312438 -0.002217961 -0.000839082 3 6 0.000098079 0.004364593 0.002919677 4 6 -0.000761324 -0.001754873 -0.001027649 5 1 0.000096855 -0.000203541 -0.000298798 6 1 -0.000062510 0.000114380 -0.000437341 7 6 -0.000027406 0.000062065 -0.000012840 8 1 -0.000005927 0.000003082 0.000021581 9 1 0.000038269 0.000016759 -0.000017913 10 1 -0.000008374 -0.000038019 -0.000013159 11 8 0.000183686 0.000154004 0.000606000 12 1 0.000163379 -0.001229629 -0.000360081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004364593 RMS 0.001075632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369777 RMS 0.000793842 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00647 0.01354 0.02428 0.03225 0.04206 Eigenvalues --- 0.04899 0.07424 0.07525 0.10498 0.14069 Eigenvalues --- 0.14737 0.16038 0.16180 0.16615 0.19516 Eigenvalues --- 0.20817 0.28056 0.33541 0.34081 0.34611 Eigenvalues --- 0.34705 0.35349 0.35685 0.35963 0.36751 Eigenvalues --- 0.37179 0.54256 0.62246 0.992721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.76599314D-04 EMin= 6.46899699D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02013495 RMS(Int)= 0.00030200 Iteration 2 RMS(Cart)= 0.00033163 RMS(Int)= 0.00008622 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008622 Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59415 -0.00037 0.00000 0.00053 0.00053 2.59468 R2 2.84272 0.00002 0.00000 0.00005 0.00005 2.84277 R3 2.26398 -0.00029 0.00000 -0.00038 -0.00038 2.26360 R4 2.62722 -0.00025 0.00000 0.00199 0.00199 2.62921 R5 2.49674 -0.00069 0.00000 -0.00138 -0.00138 2.49536 R6 2.04563 0.00019 0.00000 0.00020 0.00020 2.04583 R7 2.04418 -0.00007 0.00000 -0.00010 -0.00010 2.04408 R8 2.04062 0.00043 0.00000 0.00096 0.00096 2.04158 R9 2.05387 -0.00002 0.00000 -0.00006 -0.00006 2.05381 R10 2.06311 -0.00004 0.00000 -0.00010 -0.00010 2.06300 R11 2.06260 -0.00004 0.00000 -0.00012 -0.00012 2.06248 A1 1.91262 0.00044 0.00000 0.00044 0.00044 1.91305 A2 2.17216 -0.00088 0.00000 -0.00121 -0.00121 2.17094 A3 2.19840 0.00044 0.00000 0.00078 0.00078 2.19918 A4 2.12348 -0.00237 0.00000 -0.00644 -0.00644 2.11704 A5 2.20523 -0.00197 0.00000 -0.01003 -0.01035 2.19488 A6 1.92340 0.00107 0.00000 0.00710 0.00679 1.93018 A7 2.14866 0.00112 0.00000 0.00769 0.00737 2.15603 A8 2.07054 0.00032 0.00000 0.00510 0.00510 2.07564 A9 2.14601 -0.00031 0.00000 -0.00353 -0.00353 2.14248 A10 2.06638 -0.00002 0.00000 -0.00152 -0.00153 2.06486 A11 1.90939 0.00001 0.00000 0.00055 0.00055 1.90994 A12 1.91740 -0.00003 0.00000 -0.00013 -0.00013 1.91728 A13 1.91987 0.00003 0.00000 -0.00025 -0.00025 1.91961 A14 1.91928 0.00000 0.00000 -0.00024 -0.00024 1.91905 A15 1.92317 -0.00001 0.00000 0.00006 0.00006 1.92323 A16 1.87454 -0.00000 0.00000 -0.00001 -0.00001 1.87453 D1 3.09952 0.00002 0.00000 0.00359 0.00359 3.10311 D2 -0.03738 -0.00001 0.00000 0.00399 0.00399 -0.03339 D3 3.10054 -0.00001 0.00000 0.00272 0.00272 3.10326 D4 -1.07420 -0.00002 0.00000 0.00269 0.00269 -1.07151 D5 0.98575 -0.00002 0.00000 0.00245 0.00245 0.98820 D6 -0.04583 0.00002 0.00000 0.00230 0.00230 -0.04353 D7 2.06261 0.00001 0.00000 0.00228 0.00228 2.06489 D8 -2.16062 0.00001 0.00000 0.00204 0.00204 -2.15858 D9 0.94248 -0.00234 0.00000 0.00000 0.00000 0.94248 D10 -2.31343 -0.00013 0.00000 0.04665 0.04661 -2.26682 D11 3.06337 0.00151 0.00000 0.02541 0.02544 3.08881 D12 -0.10265 0.00115 0.00000 0.02762 0.02765 -0.07501 D13 0.04992 -0.00092 0.00000 -0.02663 -0.02666 0.02327 D14 -3.11610 -0.00128 0.00000 -0.02442 -0.02445 -3.14055 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.054782 0.001800 NO RMS Displacement 0.020268 0.001200 NO Predicted change in Energy=-8.885436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083627 -0.244949 -0.091638 2 8 0 0.092129 0.101500 1.225306 3 6 0 1.297240 -0.133281 1.879791 4 6 0 2.487547 0.267677 1.472254 5 1 0 3.348993 0.065773 2.094489 6 1 0 2.643115 0.773666 0.530476 7 6 0 -1.491348 0.075356 -0.514414 8 1 0 -1.615931 -0.163761 -1.567266 9 1 0 -2.198668 -0.501218 0.084798 10 1 0 -1.701724 1.132109 -0.340626 11 8 0 0.765212 -0.732548 -0.781969 12 1 0 1.126866 -0.640323 2.821023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373048 0.000000 3 C 2.409522 1.391318 0.000000 4 C 3.052783 2.413840 1.320486 0.000000 5 H 4.081492 3.371041 2.072536 1.081679 0.000000 6 H 2.976530 2.728026 2.110588 1.080357 1.856209 7 C 1.504331 2.352596 3.681300 4.451454 5.498669 8 H 2.128855 3.284250 4.513280 5.124779 6.173460 9 H 2.137803 2.629027 3.946993 4.947408 5.927637 10 H 2.139281 2.594650 3.940209 4.645833 5.707591 11 O 1.197847 2.275484 2.779773 3.008057 3.948069 12 H 3.178870 2.041395 1.082607 2.120164 2.442185 6 7 8 9 10 6 H 0.000000 7 C 4.321252 0.000000 8 H 4.839295 1.086829 0.000000 9 H 5.026612 1.091693 1.784034 0.000000 10 H 4.445776 1.091416 1.786417 1.759460 0.000000 11 O 2.741845 2.411713 2.571003 3.096673 3.123700 12 H 3.089495 4.300277 5.196839 4.308765 4.597659 11 12 11 O 0.000000 12 H 3.622271 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4729609 2.5356853 2.0774325 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7366773716 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000809 -0.003456 0.009038 Rot= 0.999993 0.003437 0.000720 0.001266 Ang= 0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567706745 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406458 0.000633249 -0.000375683 2 8 -0.000311091 -0.001454289 0.000259768 3 6 -0.000069232 0.001612201 0.000534866 4 6 -0.000012838 -0.000772541 -0.000427864 5 1 -0.000034948 -0.000034711 -0.000008116 6 1 -0.000050632 -0.000007859 -0.000098644 7 6 0.000005170 -0.000002357 0.000033383 8 1 0.000038286 0.000006271 -0.000009574 9 1 0.000017931 0.000013616 0.000013700 10 1 -0.000013199 0.000000772 -0.000006115 11 8 -0.000017184 0.000053923 0.000089489 12 1 0.000041279 -0.000048273 -0.000005209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612201 RMS 0.000431099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258627 RMS 0.000272068 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.44D-05 DEPred=-8.89D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 3.4697D-01 2.1749D-01 Trust test= 1.06D+00 RLast= 7.25D-02 DXMaxT set to 2.17D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01354 0.02428 0.03224 0.04146 Eigenvalues --- 0.04897 0.07422 0.07527 0.10530 0.14070 Eigenvalues --- 0.14755 0.16048 0.16180 0.16614 0.19490 Eigenvalues --- 0.20767 0.28017 0.33121 0.33989 0.34611 Eigenvalues --- 0.34691 0.35351 0.35684 0.35965 0.36697 Eigenvalues --- 0.36787 0.53635 0.61841 0.992321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.97788449D-07 EMin= 6.46592922D-03 Quartic linear search produced a step of 0.07164. Iteration 1 RMS(Cart)= 0.00226487 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000640 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59468 0.00001 0.00004 0.00030 0.00034 2.59502 R2 2.84277 -0.00005 0.00000 -0.00015 -0.00015 2.84262 R3 2.26360 -0.00009 -0.00003 -0.00011 -0.00014 2.26346 R4 2.62921 -0.00024 0.00014 -0.00041 -0.00027 2.62894 R5 2.49536 -0.00017 -0.00010 -0.00015 -0.00025 2.49511 R6 2.04583 0.00001 0.00001 0.00002 0.00004 2.04587 R7 2.04408 -0.00003 -0.00001 -0.00004 -0.00005 2.04403 R8 2.04158 0.00007 0.00007 0.00009 0.00016 2.04174 R9 2.05381 0.00000 -0.00000 0.00002 0.00001 2.05382 R10 2.06300 -0.00001 -0.00001 -0.00002 -0.00003 2.06297 R11 2.06248 0.00000 -0.00001 0.00000 -0.00000 2.06247 A1 1.91305 0.00004 0.00003 -0.00010 -0.00006 1.91299 A2 2.17094 -0.00008 -0.00009 0.00003 -0.00006 2.17089 A3 2.19918 0.00005 0.00006 0.00007 0.00012 2.19930 A4 2.11704 -0.00056 -0.00046 -0.00111 -0.00158 2.11546 A5 2.19488 -0.00027 -0.00074 -0.00028 -0.00105 2.19384 A6 1.93018 0.00017 0.00049 0.00046 0.00093 1.93111 A7 2.15603 0.00014 0.00053 -0.00025 0.00025 2.15629 A8 2.07564 0.00000 0.00037 -0.00020 0.00017 2.07580 A9 2.14248 -0.00007 -0.00025 -0.00015 -0.00040 2.14209 A10 2.06486 0.00007 -0.00011 0.00032 0.00021 2.06506 A11 1.90994 -0.00005 0.00004 -0.00026 -0.00022 1.90972 A12 1.91728 -0.00001 -0.00001 -0.00004 -0.00005 1.91723 A13 1.91961 0.00003 -0.00002 0.00008 0.00006 1.91968 A14 1.91905 0.00004 -0.00002 0.00024 0.00022 1.91927 A15 1.92323 0.00000 0.00000 -0.00002 -0.00001 1.92322 A16 1.87453 -0.00000 -0.00000 0.00001 0.00001 1.87454 D1 3.10311 0.00001 0.00026 0.00066 0.00092 3.10403 D2 -0.03339 -0.00001 0.00029 0.00043 0.00071 -0.03268 D3 3.10326 -0.00001 0.00019 0.00009 0.00029 3.10355 D4 -1.07151 -0.00001 0.00019 0.00020 0.00039 -1.07111 D5 0.98820 -0.00000 0.00018 0.00023 0.00041 0.98861 D6 -0.04353 0.00000 0.00017 0.00033 0.00050 -0.04303 D7 2.06489 0.00001 0.00016 0.00044 0.00060 2.06549 D8 -2.15858 0.00001 0.00015 0.00047 0.00061 -2.15797 D9 0.94248 -0.00126 0.00000 0.00000 -0.00000 0.94248 D10 -2.26682 -0.00067 0.00334 -0.00114 0.00219 -2.26463 D11 3.08881 0.00036 0.00182 -0.00025 0.00157 3.09038 D12 -0.07501 0.00029 0.00198 -0.00173 0.00026 -0.07475 D13 0.02327 -0.00030 -0.00191 0.00101 -0.00090 0.02236 D14 -3.14055 -0.00037 -0.00175 -0.00047 -0.00222 3.14041 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.006851 0.001800 NO RMS Displacement 0.002266 0.001200 NO Predicted change in Energy=-9.275172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083291 -0.245193 -0.090214 2 8 0 0.091251 0.101706 1.226961 3 6 0 1.296607 -0.133290 1.880612 4 6 0 2.485999 0.268258 1.471418 5 1 0 3.348743 0.065464 2.091516 6 1 0 2.639490 0.774678 0.529433 7 6 0 -1.490346 0.075666 -0.514501 8 1 0 -1.613846 -0.164109 -1.567339 9 1 0 -2.198528 -0.500051 0.084487 10 1 0 -1.700283 1.132667 -0.341709 11 8 0 0.766095 -0.733251 -0.779416 12 1 0 1.127914 -0.642545 2.820974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373228 0.000000 3 C 2.408485 1.391174 0.000000 4 C 3.050177 2.412947 1.320353 0.000000 5 H 4.078641 3.370463 2.072497 1.081654 0.000000 6 H 2.972816 2.726345 2.110314 1.080442 1.856375 7 C 1.504252 2.352620 3.680671 4.448852 5.496200 8 H 2.128631 3.284224 4.512212 5.121495 6.169864 9 H 2.137685 2.628773 3.946714 4.945571 5.926229 10 H 2.139255 2.594842 3.939888 4.643231 5.705452 11 O 1.197772 2.275547 2.777975 3.004554 3.943383 12 H 3.178037 2.041924 1.082626 2.120203 2.442431 6 7 8 9 10 6 H 0.000000 7 C 4.316707 0.000000 8 H 4.834112 1.086836 0.000000 9 H 5.022881 1.091677 1.784163 0.000000 10 H 4.440797 1.091413 1.786412 1.759449 0.000000 11 O 2.737982 2.411649 2.570771 3.096724 3.123501 12 H 3.089424 4.300756 5.196483 4.309742 4.599200 11 12 11 O 0.000000 12 H 3.619661 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4704802 2.5382480 2.0794412 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7812880796 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.65D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000012 -0.000313 0.001254 Rot= 1.000000 0.000198 0.000086 0.000047 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567707764 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276283 0.000724347 -0.000278636 2 8 -0.000342806 -0.001511269 0.000162375 3 6 -0.000051248 0.001520596 0.000566344 4 6 0.000154641 -0.000754426 -0.000455509 5 1 -0.000013664 -0.000005118 0.000002120 6 1 -0.000030727 0.000004842 -0.000012642 7 6 -0.000001414 -0.000017908 -0.000002286 8 1 0.000008808 0.000004666 -0.000003194 9 1 0.000002156 0.000008068 0.000004603 10 1 -0.000005760 0.000002707 -0.000002006 11 8 0.000002120 0.000006442 0.000012065 12 1 0.000001611 0.000017054 0.000006765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520596 RMS 0.000426388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174421 RMS 0.000229813 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 10 out of 61 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 DE= -1.02D-06 DEPred=-9.28D-07 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-03 DXNew= 3.6577D-01 1.3759D-02 Trust test= 1.10D+00 RLast= 4.59D-03 DXMaxT set to 2.17D-01 ITU= 1 1 0 Eigenvalues --- 0.00647 0.01358 0.02566 0.03257 0.04225 Eigenvalues --- 0.04897 0.07417 0.07528 0.10519 0.14084 Eigenvalues --- 0.14659 0.15766 0.16185 0.16610 0.19533 Eigenvalues --- 0.20770 0.27318 0.30405 0.33957 0.34611 Eigenvalues --- 0.34674 0.35340 0.35567 0.35812 0.35992 Eigenvalues --- 0.36858 0.52458 0.62180 0.992441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.30454560D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98287 0.01713 Iteration 1 RMS(Cart)= 0.00032867 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59502 0.00004 -0.00001 0.00014 0.00013 2.59516 R2 2.84262 -0.00000 0.00000 -0.00001 -0.00001 2.84261 R3 2.26346 -0.00001 0.00000 -0.00003 -0.00002 2.26344 R4 2.62894 -0.00003 0.00000 -0.00004 -0.00004 2.62890 R5 2.49511 0.00001 0.00000 0.00003 0.00003 2.49514 R6 2.04587 -0.00000 -0.00000 -0.00000 -0.00000 2.04587 R7 2.04403 -0.00001 0.00000 -0.00003 -0.00003 2.04400 R8 2.04174 0.00001 -0.00000 0.00002 0.00002 2.04176 R9 2.05382 0.00000 -0.00000 0.00000 0.00000 2.05382 R10 2.06297 -0.00000 0.00000 -0.00001 -0.00001 2.06296 R11 2.06247 0.00000 0.00000 0.00001 0.00001 2.06248 A1 1.91299 0.00002 0.00000 0.00005 0.00005 1.91304 A2 2.17089 -0.00002 0.00000 -0.00005 -0.00005 2.17083 A3 2.19930 -0.00000 -0.00000 0.00000 -0.00000 2.19930 A4 2.11546 -0.00009 0.00003 -0.00032 -0.00029 2.11517 A5 2.19384 -0.00003 0.00002 -0.00014 -0.00012 2.19371 A6 1.93111 0.00001 -0.00002 0.00010 0.00008 1.93119 A7 2.15629 0.00005 -0.00000 0.00003 0.00003 2.15631 A8 2.07580 0.00001 -0.00000 0.00004 0.00004 2.07584 A9 2.14209 -0.00004 0.00001 -0.00025 -0.00025 2.14184 A10 2.06506 0.00003 -0.00000 0.00021 0.00021 2.06527 A11 1.90972 -0.00001 0.00000 -0.00007 -0.00007 1.90965 A12 1.91723 0.00000 0.00000 0.00001 0.00001 1.91724 A13 1.91968 0.00001 -0.00000 0.00003 0.00003 1.91970 A14 1.91927 0.00001 -0.00000 0.00010 0.00009 1.91936 A15 1.92322 -0.00000 0.00000 -0.00004 -0.00004 1.92318 A16 1.87454 -0.00001 -0.00000 -0.00003 -0.00003 1.87451 D1 3.10403 -0.00000 -0.00002 -0.00005 -0.00006 3.10397 D2 -0.03268 -0.00000 -0.00001 -0.00008 -0.00009 -0.03277 D3 3.10355 -0.00000 -0.00000 -0.00001 -0.00001 3.10354 D4 -1.07111 0.00000 -0.00001 0.00007 0.00007 -1.07105 D5 0.98861 0.00000 -0.00001 0.00006 0.00006 0.98867 D6 -0.04303 -0.00000 -0.00001 0.00003 0.00002 -0.04301 D7 2.06549 0.00000 -0.00001 0.00011 0.00010 2.06559 D8 -2.15797 0.00000 -0.00001 0.00010 0.00009 -2.15788 D9 0.94248 -0.00117 0.00000 0.00000 -0.00000 0.94248 D10 -2.26463 -0.00067 -0.00004 -0.00023 -0.00026 -2.26489 D11 3.09038 0.00029 -0.00003 0.00004 0.00001 3.09039 D12 -0.07475 0.00029 -0.00000 -0.00008 -0.00009 -0.07484 D13 0.02236 -0.00028 0.00002 0.00029 0.00030 0.02266 D14 3.14041 -0.00028 0.00004 0.00017 0.00021 3.14062 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001124 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-3.704220D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3732 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5043 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3204 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0826 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0804 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6062 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.3826 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.0106 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2071 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 125.6975 -DE/DX = 0.0 ! ! A6 A(2,3,12) 110.6442 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.5461 -DE/DX = 0.0 ! ! A8 A(3,4,5) 118.9349 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.7324 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3194 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4186 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8491 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9893 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9659 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1922 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4031 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.8478 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -1.8721 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 177.8204 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -61.3704 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 56.6433 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -2.4654 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.3439 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -123.6425 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 54.0001 -DE/DX = -0.0012 ! ! D10 D(1,2,3,12) -129.7535 -DE/DX = -0.0007 ! ! D11 D(2,3,4,5) 177.066 -DE/DX = 0.0003 ! ! D12 D(2,3,4,6) -4.2828 -DE/DX = 0.0003 ! ! D13 D(12,3,4,5) 1.2813 -DE/DX = -0.0003 ! ! D14 D(12,3,4,6) 179.9325 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03023653 RMS(Int)= 0.00978671 Iteration 2 RMS(Cart)= 0.00056166 RMS(Int)= 0.00977903 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00977903 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00977903 Iteration 1 RMS(Cart)= 0.01081153 RMS(Int)= 0.00349284 Iteration 2 RMS(Cart)= 0.00386251 RMS(Int)= 0.00387272 Iteration 3 RMS(Cart)= 0.00137872 RMS(Int)= 0.00416580 Iteration 4 RMS(Cart)= 0.00049200 RMS(Int)= 0.00428574 Iteration 5 RMS(Cart)= 0.00017556 RMS(Int)= 0.00433027 Iteration 6 RMS(Cart)= 0.00006264 RMS(Int)= 0.00434637 Iteration 7 RMS(Cart)= 0.00002235 RMS(Int)= 0.00435214 Iteration 8 RMS(Cart)= 0.00000797 RMS(Int)= 0.00435421 Iteration 9 RMS(Cart)= 0.00000285 RMS(Int)= 0.00435494 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00435521 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00435530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093773 -0.272297 -0.095704 2 8 0 0.104372 0.101274 1.210902 3 6 0 1.308317 -0.155462 1.858931 4 6 0 2.493227 0.293413 1.487310 5 1 0 3.351040 0.086276 2.112772 6 1 0 2.648165 0.843398 0.570228 7 6 0 -1.494278 0.081924 -0.515149 8 1 0 -1.635348 -0.179718 -1.560572 9 1 0 -2.214175 -0.456402 0.104380 10 1 0 -1.669584 1.148973 -0.366877 11 8 0 0.733309 -0.803499 -0.780199 12 1 0 1.138532 -0.687878 2.786199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373330 0.000000 3 C 2.408340 1.391164 0.000000 4 C 3.085211 2.412456 1.320455 0.000000 5 H 4.107636 3.369636 2.072581 1.081643 0.000000 6 H 3.034215 2.726186 2.110371 1.080522 1.856531 7 C 1.504269 2.352724 3.680645 4.467076 5.512087 8 H 2.128583 3.284303 4.512067 5.153500 6.199054 9 H 2.137764 2.628889 3.946766 4.963301 5.941360 10 H 2.139328 2.594991 3.940008 4.636700 5.699531 11 O 1.197820 2.275667 2.777696 3.072804 4.001687 12 H 3.161747 2.042990 1.082645 2.117839 2.438855 6 7 8 9 10 6 H 0.000000 7 C 4.349450 0.000000 8 H 4.892397 1.086861 0.000000 9 H 5.054586 1.091725 1.784282 0.000000 10 H 4.428825 1.091471 1.786477 1.759514 0.000000 11 O 2.864017 2.411715 2.570723 3.096873 3.123600 12 H 3.087770 4.292224 5.181414 4.299579 4.604500 11 12 11 O 0.000000 12 H 3.591208 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4743085 2.5006602 2.0718069 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3950556925 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.73D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.005390 -0.031558 -0.008121 Rot= 0.999962 0.007618 -0.001115 0.004070 Ang= 1.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567446632 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437327 0.000609084 -0.000314808 2 8 -0.000247042 -0.001785699 -0.001027754 3 6 -0.000015444 0.003829342 0.002980532 4 6 -0.000576085 -0.001506100 -0.001096977 5 1 0.000074241 -0.000212239 -0.000261476 6 1 -0.000084087 0.000145094 -0.000335716 7 6 -0.000019952 0.000071764 -0.000025455 8 1 -0.000002307 0.000006193 0.000021011 9 1 0.000037777 0.000013157 -0.000019160 10 1 -0.000020079 -0.000040415 -0.000014724 11 8 0.000220392 0.000100158 0.000536322 12 1 0.000195260 -0.001230340 -0.000441796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003829342 RMS 0.000981532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098904 RMS 0.000713680 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00647 0.01358 0.02569 0.03256 0.04224 Eigenvalues --- 0.04897 0.07418 0.07528 0.10511 0.14082 Eigenvalues --- 0.14652 0.15753 0.16184 0.16609 0.19533 Eigenvalues --- 0.20771 0.27317 0.30402 0.33957 0.34611 Eigenvalues --- 0.34674 0.35340 0.35567 0.35812 0.35992 Eigenvalues --- 0.36858 0.52454 0.62181 0.992441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.76300251D-04 EMin= 6.46642474D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02147913 RMS(Int)= 0.00031414 Iteration 2 RMS(Cart)= 0.00034381 RMS(Int)= 0.00008155 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008155 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59522 -0.00048 0.00000 0.00113 0.00113 2.59634 R2 2.84266 0.00003 0.00000 -0.00006 -0.00006 2.84260 R3 2.26355 -0.00020 0.00000 -0.00041 -0.00041 2.26315 R4 2.62892 -0.00015 0.00000 0.00161 0.00161 2.63053 R5 2.49530 -0.00058 0.00000 -0.00098 -0.00098 2.49432 R6 2.04590 0.00020 0.00000 0.00022 0.00022 2.04612 R7 2.04401 -0.00005 0.00000 -0.00025 -0.00025 2.04376 R8 2.04189 0.00035 0.00000 0.00091 0.00091 2.04280 R9 2.05387 -0.00002 0.00000 -0.00005 -0.00005 2.05382 R10 2.06306 -0.00004 0.00000 -0.00018 -0.00018 2.06288 R11 2.06258 -0.00004 0.00000 -0.00004 -0.00004 2.06254 A1 1.91300 0.00045 0.00000 0.00111 0.00111 1.91411 A2 2.17086 -0.00085 0.00000 -0.00171 -0.00171 2.16915 A3 2.19931 0.00040 0.00000 0.00060 0.00060 2.19992 A4 2.11513 -0.00210 0.00000 -0.00835 -0.00835 2.10678 A5 2.19291 -0.00173 0.00000 -0.01004 -0.01034 2.18257 A6 1.93264 0.00096 0.00000 0.00758 0.00728 1.93992 A7 2.15190 0.00097 0.00000 0.00704 0.00674 2.15863 A8 2.07581 0.00024 0.00000 0.00453 0.00453 2.08034 A9 2.14190 -0.00027 0.00000 -0.00489 -0.00489 2.13701 A10 2.06524 0.00002 0.00000 0.00042 0.00041 2.06565 A11 1.90960 0.00000 0.00000 -0.00012 -0.00012 1.90948 A12 1.91727 -0.00003 0.00000 -0.00001 -0.00001 1.91725 A13 1.91970 0.00005 0.00000 0.00015 0.00015 1.91985 A14 1.91936 0.00000 0.00000 0.00052 0.00052 1.91988 A15 1.92321 -0.00002 0.00000 -0.00025 -0.00025 1.92297 A16 1.87451 -0.00001 0.00000 -0.00028 -0.00028 1.87422 D1 3.10397 0.00005 0.00000 0.00438 0.00438 3.10835 D2 -0.03277 0.00003 0.00000 0.00476 0.00476 -0.02801 D3 3.10354 -0.00000 0.00000 0.00241 0.00241 3.10595 D4 -1.07106 -0.00002 0.00000 0.00297 0.00297 -1.06809 D5 0.98866 -0.00001 0.00000 0.00270 0.00270 0.99137 D6 -0.04301 0.00002 0.00000 0.00202 0.00202 -0.04099 D7 2.06558 0.00000 0.00000 0.00257 0.00257 2.06815 D8 -2.15788 0.00000 0.00000 0.00231 0.00231 -2.15558 D9 1.04720 -0.00200 0.00000 0.00000 0.00000 1.04720 D10 -2.20668 0.00010 0.00000 0.04521 0.04519 -2.16149 D11 3.06447 0.00145 0.00000 0.02557 0.02559 3.09006 D12 -0.10076 0.00114 0.00000 0.02843 0.02845 -0.07230 D13 0.04858 -0.00087 0.00000 -0.02488 -0.02490 0.02368 D14 -3.11665 -0.00118 0.00000 -0.02202 -0.02203 -3.13869 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.054450 0.001800 NO RMS Displacement 0.021614 0.001200 NO Predicted change in Energy=-8.865498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092297 -0.274330 -0.083693 2 8 0 0.099393 0.109164 1.221628 3 6 0 1.304126 -0.149930 1.869079 4 6 0 2.484036 0.298149 1.482726 5 1 0 3.354968 0.078052 2.084976 6 1 0 2.619412 0.864727 0.572105 7 6 0 -1.487464 0.084058 -0.517046 8 1 0 -1.622614 -0.188201 -1.560510 9 1 0 -2.215098 -0.442416 0.103459 10 1 0 -1.657072 1.153764 -0.382058 11 8 0 0.737197 -0.816347 -0.756311 12 1 0 1.145217 -0.716692 2.777869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373926 0.000000 3 C 2.403911 1.392015 0.000000 4 C 3.069021 2.406327 1.319936 0.000000 5 H 4.087901 3.368250 2.074738 1.081513 0.000000 6 H 3.013451 2.709843 2.107522 1.081003 1.857062 7 C 1.504237 2.354088 3.679853 4.451711 5.497245 8 H 2.128445 3.285426 4.508808 5.134432 6.175498 9 H 2.137654 2.628957 3.948152 4.953048 5.934891 10 H 2.139391 2.597723 3.941565 4.621501 5.688933 11 O 1.197605 2.274996 2.767344 3.050710 3.965550 12 H 3.148914 2.048823 1.082761 2.121258 2.448411 6 7 8 9 10 6 H 0.000000 7 C 4.319968 0.000000 8 H 4.863279 1.086833 0.000000 9 H 5.029984 1.091629 1.784504 0.000000 10 H 4.391160 1.091448 1.786282 1.759235 0.000000 11 O 2.851917 2.411865 2.570994 3.097592 3.123128 12 H 3.088613 4.292864 5.173174 4.303420 4.619153 11 12 11 O 0.000000 12 H 3.559051 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4576579 2.5139068 2.0847261 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6210837979 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000595 -0.003675 0.010428 Rot= 0.999993 0.003492 0.000719 0.001339 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567541647 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241640 0.000574754 -0.000010216 2 8 -0.000337907 -0.001194963 -0.000188343 3 6 0.000148110 0.001436922 0.000667391 4 6 -0.000252807 -0.000615889 -0.000382739 5 1 0.000030711 0.000006619 -0.000011924 6 1 0.000096767 -0.000035645 -0.000036756 7 6 0.000049083 0.000088699 0.000033194 8 1 -0.000026780 -0.000024056 0.000013518 9 1 -0.000004229 -0.000032220 -0.000013981 10 1 0.000018597 -0.000014241 0.000006269 11 8 0.000020238 -0.000024478 -0.000004733 12 1 0.000016578 -0.000165501 -0.000071680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436922 RMS 0.000378223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922393 RMS 0.000191486 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.50D-05 DEPred=-8.87D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 3.6577D-01 2.1261D-01 Trust test= 1.07D+00 RLast= 7.09D-02 DXMaxT set to 2.17D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00646 0.01355 0.02413 0.03260 0.04145 Eigenvalues --- 0.04895 0.07419 0.07527 0.10548 0.14083 Eigenvalues --- 0.14652 0.15805 0.16184 0.16610 0.19486 Eigenvalues --- 0.20745 0.27355 0.30720 0.33980 0.34612 Eigenvalues --- 0.34684 0.35338 0.35615 0.35851 0.36014 Eigenvalues --- 0.36744 0.52386 0.61997 0.992431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.88488840D-07 EMin= 6.46146723D-03 Quartic linear search produced a step of 0.08105. Iteration 1 RMS(Cart)= 0.00252029 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59634 -0.00022 0.00009 -0.00051 -0.00042 2.59592 R2 2.84260 -0.00004 -0.00000 -0.00013 -0.00014 2.84246 R3 2.26315 0.00003 -0.00003 0.00009 0.00006 2.26320 R4 2.63053 -0.00001 0.00013 0.00004 0.00017 2.63070 R5 2.49432 -0.00020 -0.00008 -0.00032 -0.00040 2.49391 R6 2.04612 0.00002 0.00002 0.00001 0.00003 2.04615 R7 2.04376 0.00002 -0.00002 0.00007 0.00005 2.04382 R8 2.04280 0.00002 0.00007 0.00002 0.00010 2.04290 R9 2.05382 -0.00000 -0.00000 0.00000 -0.00000 2.05381 R10 2.06288 0.00001 -0.00001 0.00005 0.00003 2.06291 R11 2.06254 -0.00002 -0.00000 -0.00003 -0.00004 2.06250 A1 1.91411 -0.00009 0.00009 -0.00033 -0.00024 1.91387 A2 2.16915 0.00004 -0.00014 0.00027 0.00013 2.16928 A3 2.19992 0.00005 0.00005 0.00006 0.00011 2.20002 A4 2.10678 -0.00002 -0.00068 0.00039 -0.00029 2.10649 A5 2.18257 -0.00006 -0.00084 0.00016 -0.00070 2.18187 A6 1.93992 0.00002 0.00059 -0.00009 0.00048 1.94039 A7 2.15863 0.00007 0.00055 -0.00002 0.00050 2.15914 A8 2.08034 -0.00002 0.00037 -0.00019 0.00018 2.08052 A9 2.13701 0.00010 -0.00040 0.00091 0.00052 2.13753 A10 2.06565 -0.00008 0.00003 -0.00074 -0.00070 2.06495 A11 1.90948 0.00003 -0.00001 0.00023 0.00022 1.90970 A12 1.91725 -0.00001 -0.00000 -0.00004 -0.00004 1.91722 A13 1.91985 -0.00002 0.00001 -0.00010 -0.00009 1.91976 A14 1.91988 -0.00003 0.00004 -0.00036 -0.00032 1.91956 A15 1.92297 0.00001 -0.00002 0.00017 0.00015 1.92312 A16 1.87422 0.00002 -0.00002 0.00009 0.00007 1.87429 D1 3.10835 0.00003 0.00036 0.00216 0.00251 3.11086 D2 -0.02801 0.00003 0.00039 0.00222 0.00261 -0.02540 D3 3.10595 0.00001 0.00020 0.00061 0.00080 3.10675 D4 -1.06809 -0.00001 0.00024 0.00028 0.00053 -1.06757 D5 0.99137 -0.00001 0.00022 0.00031 0.00053 0.99190 D6 -0.04099 0.00002 0.00016 0.00055 0.00071 -0.04028 D7 2.06815 -0.00001 0.00021 0.00022 0.00043 2.06858 D8 -2.15558 -0.00000 0.00019 0.00025 0.00044 -2.15514 D9 1.04720 -0.00092 0.00000 0.00000 0.00000 1.04720 D10 -2.16149 -0.00039 0.00366 0.00100 0.00466 -2.15682 D11 3.09006 0.00030 0.00207 -0.00038 0.00170 3.09175 D12 -0.07230 0.00024 0.00231 -0.00120 0.00111 -0.07119 D13 0.02368 -0.00029 -0.00202 -0.00150 -0.00352 0.02015 D14 -3.13869 -0.00035 -0.00179 -0.00232 -0.00411 3.14039 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007179 0.001800 NO RMS Displacement 0.002521 0.001200 NO Predicted change in Energy=-1.042000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092357 -0.275648 -0.082706 2 8 0 0.098762 0.108301 1.222330 3 6 0 1.303849 -0.149736 1.869738 4 6 0 2.482767 0.299588 1.482535 5 1 0 3.354740 0.079432 2.083306 6 1 0 2.617239 0.867026 0.572255 7 6 0 -1.486614 0.084675 -0.517129 8 1 0 -1.622007 -0.188598 -1.560295 9 1 0 -2.215454 -0.439935 0.103569 10 1 0 -1.654358 1.154801 -0.383298 11 8 0 0.736791 -0.819417 -0.754391 12 1 0 1.146445 -0.720491 2.776308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373704 0.000000 3 C 2.403598 1.392105 0.000000 4 C 3.067921 2.405780 1.319722 0.000000 5 H 4.086584 3.368013 2.074677 1.081542 0.000000 6 H 3.012738 2.709426 2.107667 1.081054 1.856741 7 C 1.504164 2.353655 3.679506 4.449813 5.495544 8 H 2.128539 3.285148 4.508577 5.132866 6.173790 9 H 2.137576 2.628266 3.948298 4.951941 5.934321 10 H 2.139250 2.597428 3.940682 4.618282 5.686090 11 O 1.197635 2.274899 2.766962 3.050318 3.964103 12 H 3.147456 2.049240 1.082777 2.121360 2.448815 6 7 8 9 10 6 H 0.000000 7 C 4.317458 0.000000 8 H 4.861412 1.086832 0.000000 9 H 5.028194 1.091645 1.784318 0.000000 10 H 4.386621 1.091429 1.786362 1.759276 0.000000 11 O 2.853098 2.411888 2.571253 3.097717 3.122954 12 H 3.088899 4.292787 5.172365 4.304023 4.619992 11 12 11 O 0.000000 12 H 3.555761 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4533014 2.5147751 2.0860527 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6420578188 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000286 -0.001517 0.000759 Rot= 1.000000 0.000418 0.000056 0.000136 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567542780 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214066 0.000519856 -0.000104720 2 8 -0.000272352 -0.001081337 -0.000008040 3 6 -0.000021467 0.001099860 0.000475305 4 6 0.000049778 -0.000517813 -0.000365619 5 1 0.000008094 0.000000882 0.000005210 6 1 0.000023295 -0.000006454 0.000006137 7 6 -0.000016396 0.000035778 0.000001632 8 1 -0.000008079 -0.000006834 0.000003107 9 1 0.000001295 -0.000014502 -0.000003564 10 1 0.000008700 -0.000006683 -0.000001267 11 8 0.000005691 -0.000003662 -0.000002291 12 1 0.000007376 -0.000019092 -0.000005891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099860 RMS 0.000307958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826796 RMS 0.000162126 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 11 out of 61 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 DE= -1.13D-06 DEPred=-1.04D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-03 DXNew= 3.6577D-01 2.5607D-02 Trust test= 1.09D+00 RLast= 8.54D-03 DXMaxT set to 2.17D-01 ITU= 1 1 0 Eigenvalues --- 0.00647 0.01368 0.02288 0.03229 0.04160 Eigenvalues --- 0.04895 0.07396 0.07521 0.10566 0.14084 Eigenvalues --- 0.14553 0.15646 0.16182 0.16610 0.19452 Eigenvalues --- 0.20862 0.27509 0.30617 0.33960 0.34615 Eigenvalues --- 0.34682 0.35037 0.35394 0.35795 0.35994 Eigenvalues --- 0.36580 0.52374 0.62252 0.992381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.47441222D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09374 -0.09374 Iteration 1 RMS(Cart)= 0.00026818 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59592 -0.00007 -0.00004 -0.00020 -0.00024 2.59568 R2 2.84246 0.00002 -0.00001 0.00007 0.00005 2.84251 R3 2.26320 0.00001 0.00001 0.00003 0.00003 2.26324 R4 2.63070 0.00001 0.00002 -0.00002 0.00000 2.63070 R5 2.49391 -0.00000 -0.00004 0.00003 -0.00001 2.49390 R6 2.04615 0.00000 0.00000 0.00001 0.00001 2.04616 R7 2.04382 0.00001 0.00001 0.00003 0.00003 2.04385 R8 2.04290 -0.00001 0.00001 -0.00003 -0.00002 2.04288 R9 2.05381 -0.00000 -0.00000 -0.00000 -0.00000 2.05381 R10 2.06291 0.00000 0.00000 0.00001 0.00001 2.06292 R11 2.06250 -0.00001 -0.00000 -0.00002 -0.00002 2.06248 A1 1.91387 -0.00002 -0.00002 -0.00001 -0.00004 1.91383 A2 2.16928 0.00001 0.00001 -0.00000 0.00001 2.16929 A3 2.20002 0.00001 0.00001 0.00002 0.00003 2.20005 A4 2.10649 0.00005 -0.00003 0.00018 0.00016 2.10665 A5 2.18187 0.00004 -0.00007 0.00021 0.00014 2.18201 A6 1.94039 -0.00002 0.00004 -0.00004 0.00001 1.94040 A7 2.15914 0.00000 0.00005 -0.00016 -0.00012 2.15902 A8 2.08052 -0.00001 0.00002 -0.00015 -0.00014 2.08038 A9 2.13753 0.00003 0.00005 0.00022 0.00026 2.13779 A10 2.06495 -0.00002 -0.00007 -0.00006 -0.00013 2.06483 A11 1.90970 0.00001 0.00002 0.00004 0.00006 1.90976 A12 1.91722 -0.00001 -0.00000 -0.00006 -0.00006 1.91716 A13 1.91976 -0.00001 -0.00001 -0.00002 -0.00003 1.91973 A14 1.91956 -0.00001 -0.00003 -0.00008 -0.00011 1.91945 A15 1.92312 0.00000 0.00001 0.00003 0.00004 1.92316 A16 1.87429 0.00001 0.00001 0.00009 0.00009 1.87438 D1 3.11086 0.00000 0.00024 -0.00023 0.00001 3.11087 D2 -0.02540 0.00000 0.00024 -0.00025 -0.00001 -0.02541 D3 3.10675 0.00000 0.00008 -0.00002 0.00006 3.10681 D4 -1.06757 -0.00001 0.00005 -0.00013 -0.00008 -1.06765 D5 0.99190 -0.00000 0.00005 -0.00007 -0.00002 0.99188 D6 -0.04028 0.00000 0.00007 0.00001 0.00008 -0.04020 D7 2.06858 -0.00000 0.00004 -0.00010 -0.00006 2.06852 D8 -2.15514 -0.00000 0.00004 -0.00004 -0.00000 -2.15514 D9 1.04720 -0.00083 0.00000 0.00000 -0.00000 1.04720 D10 -2.15682 -0.00045 0.00044 0.00011 0.00055 -2.15627 D11 3.09175 0.00021 0.00016 -0.00003 0.00013 3.09189 D12 -0.07119 0.00021 0.00010 0.00005 0.00016 -0.07104 D13 0.02015 -0.00022 -0.00033 -0.00016 -0.00049 0.01966 D14 3.14039 -0.00022 -0.00038 -0.00008 -0.00047 3.13992 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-3.763505D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3737 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1976 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3197 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0811 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6566 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.2906 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.052 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.693 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 125.0117 -DE/DX = 0.0 ! ! A6 A(2,3,12) 111.1764 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.7093 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.2048 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.4713 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.313 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4176 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8483 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.994 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9827 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1867 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3889 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.2394 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -1.4555 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.0039 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -61.1672 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 56.8314 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -2.3079 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.521 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -123.4804 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 60.0 -DE/DX = -0.0008 ! ! D10 D(1,2,3,12) -123.5768 -DE/DX = -0.0004 ! ! D11 D(2,3,4,5) 177.1445 -DE/DX = 0.0002 ! ! D12 D(2,3,4,6) -4.079 -DE/DX = 0.0002 ! ! D13 D(12,3,4,5) 1.1546 -DE/DX = -0.0002 ! ! D14 D(12,3,4,6) 179.9311 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03036191 RMS(Int)= 0.00978229 Iteration 2 RMS(Cart)= 0.00055637 RMS(Int)= 0.00977454 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00977454 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00977454 Iteration 1 RMS(Cart)= 0.01084174 RMS(Int)= 0.00348804 Iteration 2 RMS(Cart)= 0.00386916 RMS(Int)= 0.00386726 Iteration 3 RMS(Cart)= 0.00137976 RMS(Int)= 0.00415954 Iteration 4 RMS(Cart)= 0.00049192 RMS(Int)= 0.00427903 Iteration 5 RMS(Cart)= 0.00017537 RMS(Int)= 0.00432335 Iteration 6 RMS(Cart)= 0.00006252 RMS(Int)= 0.00433937 Iteration 7 RMS(Cart)= 0.00002229 RMS(Int)= 0.00434510 Iteration 8 RMS(Cart)= 0.00000794 RMS(Int)= 0.00434715 Iteration 9 RMS(Cart)= 0.00000283 RMS(Int)= 0.00434788 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00434814 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00434823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103779 -0.302077 -0.088694 2 8 0 0.113291 0.108443 1.204040 3 6 0 1.316880 -0.170290 1.845651 4 6 0 2.490692 0.324267 1.500017 5 1 0 3.357048 0.100526 2.107589 6 1 0 2.627179 0.933010 0.617063 7 6 0 -1.491078 0.090211 -0.517847 8 1 0 -1.646327 -0.204907 -1.552285 9 1 0 -2.228797 -0.395954 0.123432 10 1 0 -1.624402 1.168079 -0.409534 11 8 0 0.700931 -0.887964 -0.754799 12 1 0 1.158165 -0.763344 2.737591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373611 0.000000 3 C 2.403608 1.392115 0.000000 4 C 3.106057 2.405456 1.319805 0.000000 5 H 4.118625 3.367258 2.074666 1.081562 0.000000 6 H 3.079231 2.709997 2.107981 1.081112 1.856719 7 C 1.504214 2.353556 3.679485 4.470016 5.513379 8 H 2.128613 3.285083 4.508632 5.168316 6.206587 9 H 2.137642 2.628214 3.948264 4.968630 5.948533 10 H 2.139296 2.597310 3.940587 4.614368 5.682466 11 O 1.197714 2.274906 2.767091 3.123611 4.028069 12 H 3.129402 2.050257 1.082802 2.118989 2.445048 6 7 8 9 10 6 H 0.000000 7 C 4.354121 0.000000 8 H 4.925827 1.086858 0.000000 9 H 5.058688 1.091707 1.784320 0.000000 10 H 4.380079 1.091469 1.786464 1.759416 0.000000 11 O 2.984692 2.412027 2.571413 3.097849 3.123090 12 H 3.087435 4.283097 5.155586 4.294219 4.623577 11 12 11 O 0.000000 12 H 3.524398 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4624840 2.4757291 2.0762600 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2412974257 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.005733 -0.030559 -0.009121 Rot= 0.999963 0.007503 -0.001202 0.004102 Ang= 0.99 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567349253 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254280 0.000412085 -0.000009392 2 8 -0.000117437 -0.001204514 -0.001260504 3 6 -0.000125281 0.003138437 0.002935974 4 6 -0.000473701 -0.001160679 -0.001083773 5 1 0.000062645 -0.000212719 -0.000228064 6 1 -0.000083370 0.000145096 -0.000235648 7 6 -0.000033629 0.000098325 -0.000035664 8 1 -0.000003161 0.000005297 0.000021483 9 1 0.000039263 0.000001913 -0.000021559 10 1 -0.000020318 -0.000046070 -0.000018499 11 8 0.000270988 0.000056476 0.000475539 12 1 0.000229721 -0.001233648 -0.000539891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003138437 RMS 0.000864271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893761 RMS 0.000635350 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00647 0.01368 0.02293 0.03229 0.04160 Eigenvalues --- 0.04895 0.07396 0.07521 0.10554 0.14082 Eigenvalues --- 0.14546 0.15641 0.16182 0.16610 0.19449 Eigenvalues --- 0.20863 0.27508 0.30611 0.33960 0.34615 Eigenvalues --- 0.34682 0.35036 0.35394 0.35796 0.35994 Eigenvalues --- 0.36580 0.52371 0.62252 0.992381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.85965148D-04 EMin= 6.47157245D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02116124 RMS(Int)= 0.00036145 Iteration 2 RMS(Cart)= 0.00037948 RMS(Int)= 0.00010885 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010885 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59575 -0.00063 0.00000 -0.00156 -0.00156 2.59419 R2 2.84255 0.00005 0.00000 0.00036 0.00036 2.84291 R3 2.26335 -0.00011 0.00000 0.00008 0.00008 2.26343 R4 2.63072 -0.00008 0.00000 0.00162 0.00162 2.63234 R5 2.49407 -0.00049 0.00000 -0.00105 -0.00105 2.49302 R6 2.04620 0.00020 0.00000 0.00032 0.00032 2.04652 R7 2.04386 -0.00003 0.00000 0.00012 0.00012 2.04398 R8 2.04301 0.00026 0.00000 0.00055 0.00055 2.04356 R9 2.05386 -0.00002 0.00000 -0.00006 -0.00006 2.05380 R10 2.06303 -0.00004 0.00000 -0.00005 -0.00005 2.06298 R11 2.06258 -0.00004 0.00000 -0.00024 -0.00024 2.06233 A1 1.91379 0.00045 0.00000 0.00096 0.00096 1.91474 A2 2.16932 -0.00083 0.00000 -0.00169 -0.00169 2.16763 A3 2.20006 0.00038 0.00000 0.00073 0.00073 2.20079 A4 2.10661 -0.00189 0.00000 -0.00666 -0.00666 2.09995 A5 2.18122 -0.00152 0.00000 -0.00809 -0.00849 2.17273 A6 1.94184 0.00087 0.00000 0.00761 0.00721 1.94904 A7 2.15474 0.00084 0.00000 0.00560 0.00519 2.15994 A8 2.08035 0.00016 0.00000 0.00265 0.00264 2.08299 A9 2.13786 -0.00020 0.00000 -0.00188 -0.00189 2.13597 A10 2.06479 0.00004 0.00000 -0.00069 -0.00069 2.06410 A11 1.90971 0.00000 0.00000 0.00039 0.00039 1.91010 A12 1.91718 -0.00004 0.00000 -0.00048 -0.00048 1.91670 A13 1.91972 0.00005 0.00000 -0.00004 -0.00004 1.91968 A14 1.91945 -0.00000 0.00000 -0.00054 -0.00054 1.91891 A15 1.92320 -0.00002 0.00000 0.00015 0.00015 1.92335 A16 1.87438 -0.00000 0.00000 0.00050 0.00050 1.87488 D1 3.11087 0.00007 0.00000 0.00557 0.00557 3.11644 D2 -0.02541 0.00005 0.00000 0.00591 0.00591 -0.01951 D3 3.10681 0.00000 0.00000 0.00311 0.00311 3.10992 D4 -1.06766 -0.00002 0.00000 0.00239 0.00239 -1.06526 D5 0.99187 -0.00001 0.00000 0.00270 0.00270 0.99457 D6 -0.04020 0.00002 0.00000 0.00275 0.00275 -0.03745 D7 2.06851 -0.00000 0.00000 0.00204 0.00204 2.07055 D8 -2.15515 0.00000 0.00000 0.00234 0.00234 -2.15280 D9 1.15192 -0.00153 0.00000 0.00000 -0.00000 1.15192 D10 -2.09814 0.00041 0.00000 0.05179 0.05179 -2.04635 D11 3.06595 0.00135 0.00000 0.02698 0.02699 3.09295 D12 -0.09697 0.00108 0.00000 0.03112 0.03113 -0.06584 D13 0.04558 -0.00080 0.00000 -0.03087 -0.03087 0.01471 D14 -3.11734 -0.00107 0.00000 -0.02673 -0.02674 3.13911 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.057541 0.001800 NO RMS Displacement 0.021297 0.001200 NO Predicted change in Energy=-9.368240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103297 -0.304606 -0.076809 2 8 0 0.108539 0.116274 1.212579 3 6 0 1.312603 -0.163459 1.854725 4 6 0 2.482495 0.329922 1.496464 5 1 0 3.359903 0.092589 2.082763 6 1 0 2.604180 0.955746 0.622981 7 6 0 -1.485160 0.092505 -0.519511 8 1 0 -1.636654 -0.214278 -1.551074 9 1 0 -2.230006 -0.380912 0.123022 10 1 0 -1.611212 1.172426 -0.425145 11 8 0 0.702648 -0.902414 -0.730796 12 1 0 1.165764 -0.793793 2.723025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372784 0.000000 3 C 2.399066 1.392973 0.000000 4 C 3.092594 2.400397 1.319251 0.000000 5 H 4.100642 3.365881 2.075813 1.081627 0.000000 6 H 3.067348 2.698252 2.106652 1.081405 1.856643 7 C 1.504403 2.353843 3.678313 4.456771 5.499679 8 H 2.129038 3.285231 4.505570 5.152770 6.185832 9 H 2.137439 2.627378 3.949197 4.959768 5.942379 10 H 2.139339 2.599065 3.940950 4.600091 5.671652 11 O 1.197757 2.273191 2.757357 3.105994 3.995892 12 H 3.112698 2.056063 1.082972 2.121548 2.451501 6 7 8 9 10 6 H 0.000000 7 C 4.332802 0.000000 8 H 4.907152 1.086825 0.000000 9 H 5.040433 1.091681 1.783937 0.000000 10 H 4.349143 1.091340 1.786424 1.759617 0.000000 11 O 2.983504 2.412677 2.572688 3.098617 3.122872 12 H 3.088707 4.281000 5.143667 4.296712 4.635578 11 12 11 O 0.000000 12 H 3.486424 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4483534 2.4865205 2.0882106 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4528917468 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.70D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000141 -0.004311 0.009621 Rot= 0.999991 0.003874 0.000660 0.001488 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567445654 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147189 0.000127011 -0.000390813 2 8 -0.000140074 -0.000218978 0.000400353 3 6 0.000112242 0.000341442 0.000175567 4 6 0.000029727 -0.000250340 -0.000067763 5 1 -0.000044976 0.000017637 -0.000036486 6 1 -0.000095942 0.000011367 -0.000091234 7 6 0.000055803 -0.000109765 0.000004736 8 1 0.000043918 0.000019212 -0.000017407 9 1 0.000008922 0.000050126 0.000010720 10 1 -0.000035179 0.000018362 0.000006799 11 8 -0.000041366 0.000001893 0.000027228 12 1 -0.000040264 -0.000007967 -0.000021701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400353 RMS 0.000138903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419883 RMS 0.000129896 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.64D-05 DEPred=-9.37D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.98D-02 DXNew= 3.6577D-01 2.3948D-01 Trust test= 1.03D+00 RLast= 7.98D-02 DXMaxT set to 2.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01361 0.02333 0.03233 0.04145 Eigenvalues --- 0.04895 0.07393 0.07524 0.10492 0.14084 Eigenvalues --- 0.14563 0.15616 0.16182 0.16609 0.19454 Eigenvalues --- 0.20817 0.27267 0.29990 0.34035 0.34616 Eigenvalues --- 0.34679 0.35089 0.35391 0.35784 0.35991 Eigenvalues --- 0.36590 0.52284 0.62115 0.992371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.96918862D-06 EMin= 6.47239691D-03 Quartic linear search produced a step of 0.03652. Iteration 1 RMS(Cart)= 0.00331206 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59419 0.00027 -0.00006 0.00110 0.00105 2.59523 R2 2.84291 -0.00007 0.00001 -0.00024 -0.00023 2.84268 R3 2.26343 -0.00004 0.00000 -0.00019 -0.00019 2.26324 R4 2.63234 -0.00008 0.00006 0.00011 0.00017 2.63250 R5 2.49302 -0.00013 -0.00004 -0.00021 -0.00024 2.49278 R6 2.04652 -0.00001 0.00001 -0.00005 -0.00003 2.04649 R7 2.04398 -0.00006 0.00000 -0.00020 -0.00019 2.04379 R8 2.04356 0.00007 0.00002 0.00020 0.00022 2.04378 R9 2.05380 0.00000 -0.00000 0.00002 0.00002 2.05382 R10 2.06298 -0.00002 -0.00000 -0.00006 -0.00007 2.06291 R11 2.06233 0.00002 -0.00001 0.00007 0.00006 2.06239 A1 1.91474 0.00007 0.00003 0.00001 0.00005 1.91479 A2 2.16763 -0.00003 -0.00006 0.00012 0.00006 2.16769 A3 2.20079 -0.00004 0.00003 -0.00013 -0.00011 2.20069 A4 2.09995 -0.00042 -0.00024 -0.00121 -0.00146 2.09849 A5 2.17273 -0.00027 -0.00031 -0.00114 -0.00147 2.17126 A6 1.94904 0.00009 0.00026 0.00009 0.00034 1.94938 A7 2.15994 0.00019 0.00019 0.00100 0.00117 2.16111 A8 2.08299 0.00008 0.00010 0.00099 0.00109 2.08408 A9 2.13597 -0.00016 -0.00007 -0.00129 -0.00136 2.13462 A10 2.06410 0.00007 -0.00003 0.00029 0.00026 2.06436 A11 1.91010 -0.00005 0.00001 -0.00028 -0.00027 1.90984 A12 1.91670 0.00002 -0.00002 0.00015 0.00013 1.91683 A13 1.91968 0.00004 -0.00000 0.00015 0.00015 1.91983 A14 1.91891 0.00004 -0.00002 0.00045 0.00043 1.91935 A15 1.92335 -0.00001 0.00001 -0.00011 -0.00010 1.92324 A16 1.87488 -0.00004 0.00002 -0.00036 -0.00034 1.87455 D1 3.11644 0.00003 0.00020 0.00269 0.00289 3.11933 D2 -0.01951 0.00003 0.00022 0.00296 0.00318 -0.01633 D3 3.10992 -0.00002 0.00011 -0.00033 -0.00021 3.10971 D4 -1.06526 0.00001 0.00009 0.00014 0.00023 -1.06503 D5 0.99457 -0.00000 0.00010 -0.00011 -0.00001 0.99456 D6 -0.03745 -0.00002 0.00010 -0.00060 -0.00050 -0.03795 D7 2.07055 0.00001 0.00007 -0.00013 -0.00006 2.07049 D8 -2.15280 -0.00000 0.00009 -0.00039 -0.00030 -2.15311 D9 1.15192 -0.00039 -0.00000 0.00000 0.00000 1.15192 D10 -2.04635 -0.00021 0.00189 -0.00105 0.00085 -2.04550 D11 3.09295 0.00009 0.00099 -0.00061 0.00038 3.09332 D12 -0.06584 0.00007 0.00114 -0.00136 -0.00022 -0.06606 D13 0.01471 -0.00009 -0.00113 0.00060 -0.00053 0.01418 D14 3.13911 -0.00012 -0.00098 -0.00015 -0.00112 3.13799 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.010818 0.001800 NO RMS Displacement 0.003313 0.001200 NO Predicted change in Energy=-1.104922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103236 -0.305901 -0.075217 2 8 0 0.107665 0.114934 1.214928 3 6 0 1.312509 -0.164652 1.855868 4 6 0 2.480830 0.330698 1.495682 5 1 0 3.360382 0.094675 2.079101 6 1 0 2.598455 0.957104 0.621916 7 6 0 -1.483758 0.093317 -0.519798 8 1 0 -1.633995 -0.213263 -1.551614 9 1 0 -2.230294 -0.378581 0.121830 10 1 0 -1.608386 1.173464 -0.425766 11 8 0 0.702394 -0.905257 -0.727991 12 1 0 1.167238 -0.796538 2.723282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373337 0.000000 3 C 2.398619 1.393061 0.000000 4 C 3.090369 2.399435 1.319121 0.000000 5 H 4.098561 3.365616 2.076264 1.081525 0.000000 6 H 3.062729 2.695356 2.105857 1.081521 1.856800 7 C 1.504283 2.354223 3.678239 4.453815 5.497269 8 H 2.128745 3.285552 4.505018 5.149145 6.182291 9 H 2.137402 2.627637 3.950203 4.958350 5.942268 10 H 2.139364 2.599460 3.940563 4.596075 5.668051 11 O 1.197657 2.273637 2.756277 3.104053 3.993061 12 H 3.112302 2.056358 1.082954 2.122072 2.453389 6 7 8 9 10 6 H 0.000000 7 C 4.325979 0.000000 8 H 4.899758 1.086834 0.000000 9 H 5.034974 1.091646 1.784186 0.000000 10 H 4.340732 1.091372 1.786394 1.759397 0.000000 11 O 2.980886 2.412416 2.572144 3.098426 3.122839 12 H 3.088590 4.282194 5.144109 4.299473 4.636971 11 12 11 O 0.000000 12 H 3.484133 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4412302 2.4882202 2.0901799 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4758235449 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.69D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000198 -0.001761 0.001569 Rot= 1.000000 0.000326 0.000058 0.000153 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567446858 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028283 0.000220008 -0.000094782 2 8 -0.000115648 -0.000370601 0.000076915 3 6 -0.000034337 0.000345350 0.000174998 4 6 0.000110194 -0.000175209 -0.000164307 5 1 -0.000013044 -0.000010071 0.000007364 6 1 -0.000032483 0.000004723 -0.000003843 7 6 0.000031606 -0.000036333 -0.000002812 8 1 0.000005739 0.000003913 0.000000097 9 1 -0.000005318 0.000010543 0.000000580 10 1 -0.000009831 0.000007347 0.000002761 11 8 0.000039207 -0.000014894 -0.000001469 12 1 -0.000004369 0.000015223 0.000004499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370601 RMS 0.000110787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334977 RMS 0.000068887 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 12 out of 61 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 DE= -1.20D-06 DEPred=-1.10D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-03 DXNew= 4.0275D-01 1.6976D-02 Trust test= 1.09D+00 RLast= 5.66D-03 DXMaxT set to 2.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00647 0.01420 0.02378 0.03247 0.04157 Eigenvalues --- 0.04895 0.07354 0.07510 0.10371 0.13999 Eigenvalues --- 0.14423 0.15367 0.16187 0.16617 0.19471 Eigenvalues --- 0.21101 0.25029 0.28612 0.34172 0.34614 Eigenvalues --- 0.34680 0.35197 0.35391 0.35740 0.35988 Eigenvalues --- 0.36625 0.52098 0.62623 0.993271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.90805335D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96670 0.03330 Iteration 1 RMS(Cart)= 0.00042963 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59523 0.00002 -0.00003 0.00012 0.00009 2.59532 R2 2.84268 -0.00002 0.00001 -0.00010 -0.00009 2.84259 R3 2.26324 0.00003 0.00001 0.00003 0.00004 2.26328 R4 2.63250 -0.00000 -0.00001 0.00003 0.00003 2.63253 R5 2.49278 0.00003 0.00001 0.00007 0.00008 2.49285 R6 2.04649 -0.00000 0.00000 -0.00001 -0.00001 2.04647 R7 2.04379 -0.00000 0.00001 -0.00003 -0.00002 2.04376 R8 2.04378 0.00000 -0.00001 0.00001 -0.00000 2.04378 R9 2.05382 -0.00000 -0.00000 -0.00001 -0.00001 2.05381 R10 2.06291 -0.00000 0.00000 -0.00001 -0.00001 2.06291 R11 2.06239 0.00001 -0.00000 0.00004 0.00003 2.06243 A1 1.91479 0.00004 -0.00000 0.00017 0.00017 1.91496 A2 2.16769 -0.00005 -0.00000 -0.00014 -0.00015 2.16754 A3 2.20069 0.00001 0.00000 -0.00003 -0.00003 2.20066 A4 2.09849 -0.00010 0.00005 -0.00044 -0.00040 2.09810 A5 2.17126 -0.00002 0.00005 -0.00013 -0.00008 2.17118 A6 1.94938 0.00000 -0.00001 0.00002 0.00001 1.94939 A7 2.16111 0.00002 -0.00004 0.00009 0.00006 2.16116 A8 2.08408 -0.00000 -0.00004 0.00003 -0.00001 2.08407 A9 2.13462 -0.00003 0.00005 -0.00035 -0.00031 2.13431 A10 2.06436 0.00003 -0.00001 0.00032 0.00031 2.06467 A11 1.90984 -0.00001 0.00001 -0.00008 -0.00007 1.90976 A12 1.91683 0.00001 -0.00000 0.00010 0.00010 1.91693 A13 1.91983 0.00001 -0.00000 0.00006 0.00005 1.91988 A14 1.91935 0.00000 -0.00001 0.00010 0.00009 1.91944 A15 1.92324 -0.00000 0.00000 -0.00005 -0.00004 1.92320 A16 1.87455 -0.00001 0.00001 -0.00013 -0.00012 1.87443 D1 3.11933 -0.00001 -0.00010 -0.00020 -0.00030 3.11903 D2 -0.01633 -0.00001 -0.00011 -0.00022 -0.00032 -0.01665 D3 3.10971 -0.00000 0.00001 -0.00018 -0.00017 3.10954 D4 -1.06503 0.00000 -0.00001 -0.00004 -0.00005 -1.06508 D5 0.99456 -0.00000 0.00000 -0.00010 -0.00010 0.99446 D6 -0.03795 -0.00000 0.00002 -0.00016 -0.00015 -0.03810 D7 2.07049 0.00000 0.00000 -0.00003 -0.00002 2.07046 D8 -2.15311 -0.00000 0.00001 -0.00009 -0.00008 -2.15318 D9 1.15192 -0.00033 -0.00000 0.00000 0.00000 1.15192 D10 -2.04550 -0.00019 -0.00003 -0.00021 -0.00023 -2.04574 D11 3.09332 0.00008 -0.00001 0.00007 0.00006 3.09338 D12 -0.06606 0.00008 0.00001 0.00009 0.00010 -0.06596 D13 0.01418 -0.00008 0.00002 0.00030 0.00032 0.01450 D14 3.13799 -0.00007 0.00004 0.00033 0.00036 3.13835 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-4.944207D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3733 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5043 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3191 -DE/DX = 0.0 ! ! R6 R(3,12) 1.083 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0815 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.7095 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.1995 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.0901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2347 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 124.4038 -DE/DX = 0.0 ! ! A6 A(2,3,12) 111.6914 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.8224 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.4089 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.3045 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.279 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4256 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8262 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9984 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9704 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1938 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4036 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.7244 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.9357 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.1732 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -61.0219 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 56.984 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -2.1747 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.6302 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -123.3638 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 66.0 -DE/DX = -0.0003 ! ! D10 D(1,2,3,12) -117.1987 -DE/DX = -0.0002 ! ! D11 D(2,3,4,5) 177.2343 -DE/DX = 0.0001 ! ! D12 D(2,3,4,6) -3.7848 -DE/DX = 0.0001 ! ! D13 D(12,3,4,5) 0.8125 -DE/DX = -0.0001 ! ! D14 D(12,3,4,6) 179.7933 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03045517 RMS(Int)= 0.00977713 Iteration 2 RMS(Cart)= 0.00055176 RMS(Int)= 0.00976931 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00976931 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00976931 Iteration 1 RMS(Cart)= 0.01085781 RMS(Int)= 0.00348246 Iteration 2 RMS(Cart)= 0.00387012 RMS(Int)= 0.00386092 Iteration 3 RMS(Cart)= 0.00137860 RMS(Int)= 0.00415228 Iteration 4 RMS(Cart)= 0.00049099 RMS(Int)= 0.00427126 Iteration 5 RMS(Cart)= 0.00017486 RMS(Int)= 0.00431535 Iteration 6 RMS(Cart)= 0.00006227 RMS(Int)= 0.00433126 Iteration 7 RMS(Cart)= 0.00002218 RMS(Int)= 0.00433695 Iteration 8 RMS(Cart)= 0.00000790 RMS(Int)= 0.00433898 Iteration 9 RMS(Cart)= 0.00000281 RMS(Int)= 0.00433970 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00433996 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00434005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115316 -0.331081 -0.081016 2 8 0 0.123279 0.116001 1.195493 3 6 0 1.326765 -0.183971 1.829783 4 6 0 2.489094 0.354333 1.514118 5 1 0 3.362954 0.115268 2.104791 6 1 0 2.607405 1.019742 0.669688 7 6 0 -1.488389 0.098031 -0.520688 8 1 0 -1.659569 -0.230068 -1.542601 9 1 0 -2.241257 -0.334623 0.140980 10 1 0 -1.579717 1.183550 -0.453216 11 8 0 0.664444 -0.970943 -0.726866 12 1 0 1.180112 -0.836237 2.681755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373421 0.000000 3 C 2.398415 1.393085 0.000000 4 C 3.130047 2.399042 1.319251 0.000000 5 H 4.132232 3.364865 2.076352 1.081517 0.000000 6 H 3.130733 2.695199 2.105892 1.081586 1.857000 7 C 1.504253 2.354373 3.678224 4.475097 5.516245 8 H 2.128651 3.285647 4.504808 5.186180 6.216789 9 H 2.137503 2.627944 3.950384 4.973568 5.955345 10 H 2.139419 2.599635 3.940792 4.594913 5.666977 11 O 1.197736 2.273713 2.755803 3.179263 4.059568 12 H 3.092931 2.057335 1.082966 2.119969 2.450112 6 7 8 9 10 6 H 0.000000 7 C 4.363722 0.000000 8 H 4.966217 1.086857 0.000000 9 H 5.061952 1.091698 1.784304 0.000000 10 H 4.338172 1.091441 1.786464 1.759419 0.000000 11 O 3.112601 2.412448 2.572034 3.098573 3.122977 12 H 3.087108 4.271931 5.126053 4.291028 4.639423 11 12 11 O 0.000000 12 H 3.450037 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4572671 2.4498195 2.0784680 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0797963243 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.77D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.005785 -0.029119 -0.009423 Rot= 0.999964 0.007318 -0.001253 0.004112 Ang= 0.97 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567341277 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011585 0.000164430 0.000279342 2 8 0.000089476 -0.000480823 -0.001432112 3 6 -0.000230869 0.002291854 0.002765195 4 6 -0.000393290 -0.000735306 -0.000967491 5 1 0.000044123 -0.000215087 -0.000199238 6 1 -0.000093699 0.000126088 -0.000154521 7 6 -0.000003942 0.000080615 -0.000042243 8 1 -0.000004807 0.000008685 0.000021218 9 1 0.000033462 0.000002516 -0.000021855 10 1 -0.000025333 -0.000044415 -0.000018665 11 8 0.000340159 0.000013860 0.000417381 12 1 0.000256305 -0.001212418 -0.000647012 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765195 RMS 0.000733583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001796234 RMS 0.000571562 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00647 0.01420 0.02380 0.03247 0.04156 Eigenvalues --- 0.04895 0.07354 0.07510 0.10363 0.13998 Eigenvalues --- 0.14411 0.15364 0.16187 0.16617 0.19469 Eigenvalues --- 0.21103 0.25023 0.28612 0.34172 0.34614 Eigenvalues --- 0.34680 0.35196 0.35391 0.35740 0.35988 Eigenvalues --- 0.36624 0.52096 0.62623 0.993271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.91616741D-04 EMin= 6.47419266D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02244153 RMS(Int)= 0.00038520 Iteration 2 RMS(Cart)= 0.00040183 RMS(Int)= 0.00010867 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010867 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59539 -0.00072 0.00000 -0.00100 -0.00100 2.59439 R2 2.84263 0.00003 0.00000 -0.00023 -0.00023 2.84240 R3 2.26339 -0.00001 0.00000 0.00031 0.00031 2.26370 R4 2.63255 -0.00005 0.00000 0.00175 0.00175 2.63430 R5 2.49302 -0.00041 0.00000 -0.00069 -0.00069 2.49233 R6 2.04651 0.00019 0.00000 0.00022 0.00022 2.04673 R7 2.04377 -0.00003 0.00000 -0.00004 -0.00004 2.04373 R8 2.04390 0.00019 0.00000 0.00044 0.00044 2.04434 R9 2.05386 -0.00002 0.00000 -0.00010 -0.00010 2.05376 R10 2.06301 -0.00004 0.00000 -0.00010 -0.00010 2.06291 R11 2.06253 -0.00004 0.00000 -0.00004 -0.00004 2.06248 A1 1.91492 0.00047 0.00000 0.00199 0.00199 1.91691 A2 2.16758 -0.00085 0.00000 -0.00241 -0.00241 2.16517 A3 2.20067 0.00037 0.00000 0.00042 0.00042 2.20109 A4 2.09806 -0.00180 0.00000 -0.00899 -0.00899 2.08907 A5 2.17042 -0.00137 0.00000 -0.00851 -0.00892 2.16150 A6 1.95077 0.00079 0.00000 0.00744 0.00704 1.95781 A7 2.15713 0.00073 0.00000 0.00593 0.00553 2.16266 A8 2.08404 0.00009 0.00000 0.00250 0.00250 2.08654 A9 2.13438 -0.00016 0.00000 -0.00355 -0.00355 2.13083 A10 2.06463 0.00007 0.00000 0.00112 0.00112 2.06575 A11 1.90972 0.00001 0.00000 -0.00011 -0.00011 1.90961 A12 1.91695 -0.00003 0.00000 0.00011 0.00011 1.91706 A13 1.91987 0.00005 0.00000 0.00030 0.00030 1.92017 A14 1.91944 -0.00000 0.00000 0.00010 0.00010 1.91953 A15 1.92323 -0.00002 0.00000 -0.00015 -0.00015 1.92308 A16 1.87443 -0.00001 0.00000 -0.00024 -0.00024 1.87419 D1 3.11903 0.00006 0.00000 0.00508 0.00508 3.12411 D2 -0.01665 0.00004 0.00000 0.00539 0.00539 -0.01127 D3 3.10954 0.00000 0.00000 0.00219 0.00219 3.11173 D4 -1.06509 -0.00002 0.00000 0.00231 0.00231 -1.06278 D5 0.99445 -0.00001 0.00000 0.00226 0.00226 0.99671 D6 -0.03810 0.00002 0.00000 0.00186 0.00186 -0.03624 D7 2.07045 -0.00000 0.00000 0.00198 0.00198 2.07243 D8 -2.15319 0.00001 0.00000 0.00193 0.00193 -2.15126 D9 1.25664 -0.00095 0.00000 0.00000 0.00000 1.25664 D10 -1.98770 0.00077 0.00000 0.05160 0.05159 -1.93611 D11 3.06743 0.00121 0.00000 0.02713 0.02714 3.09457 D12 -0.09190 0.00097 0.00000 0.03206 0.03207 -0.05984 D13 0.04044 -0.00068 0.00000 -0.03036 -0.03037 0.01007 D14 -3.11890 -0.00093 0.00000 -0.02543 -0.02544 3.13884 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.056610 0.001800 NO RMS Displacement 0.022586 0.001200 NO Predicted change in Energy=-9.646423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115138 -0.332252 -0.067119 2 8 0 0.117866 0.125106 1.206209 3 6 0 1.322244 -0.178111 1.839299 4 6 0 2.480898 0.358870 1.509708 5 1 0 3.366479 0.106066 2.076688 6 1 0 2.581631 1.041675 0.676666 7 6 0 -1.481918 0.100139 -0.522489 8 1 0 -1.647294 -0.239322 -1.541587 9 1 0 -2.242613 -0.319470 0.138537 10 1 0 -1.567049 1.186920 -0.469076 11 8 0 0.666528 -0.983427 -0.699523 12 1 0 1.188170 -0.866194 2.664909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372892 0.000000 3 C 2.392541 1.394012 0.000000 4 C 3.115034 2.393884 1.318886 0.000000 5 H 4.112138 3.363269 2.077500 1.081493 0.000000 6 H 3.116641 2.681539 2.103723 1.081818 1.857798 7 C 1.504131 2.355489 3.676790 4.461017 5.501154 8 H 2.128425 3.286180 4.500255 5.168192 6.192667 9 H 2.137431 2.628580 3.952313 4.965060 5.949741 10 H 2.139510 2.602493 3.942071 4.581172 5.655869 11 O 1.197899 2.271935 2.743012 3.158228 4.022943 12 H 3.073709 2.063016 1.083082 2.122832 2.456893 6 7 8 9 10 6 H 0.000000 7 C 4.340148 0.000000 8 H 4.944229 1.086805 0.000000 9 H 5.041392 1.091643 1.784277 0.000000 10 H 4.306434 1.091418 1.786305 1.759202 0.000000 11 O 3.108465 2.412731 2.572263 3.099401 3.122880 12 H 3.087849 4.268803 5.111500 4.295549 4.650632 11 12 11 O 0.000000 12 H 3.406649 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4449915 2.4622588 2.0917743 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3186442747 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.71D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000088 -0.003614 0.011295 Rot= 0.999991 0.003938 0.000668 0.001573 Ang= 0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567439549 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081887 -0.000204850 0.000035597 2 8 0.000018872 0.000271604 -0.000031364 3 6 0.000202005 -0.000096267 -0.000083379 4 6 -0.000280043 0.000042804 0.000195305 5 1 0.000010243 0.000050724 -0.000019409 6 1 0.000069081 -0.000024326 -0.000050292 7 6 -0.000010242 0.000081346 0.000015281 8 1 -0.000016560 -0.000007765 -0.000008309 9 1 0.000012223 -0.000023276 -0.000000822 10 1 0.000013414 -0.000019914 -0.000002738 11 8 -0.000090566 0.000012865 0.000003268 12 1 -0.000010313 -0.000082945 -0.000053138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280043 RMS 0.000096931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231566 RMS 0.000066166 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.83D-05 DEPred=-9.65D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 4.0275D-01 2.3911D-01 Trust test= 1.02D+00 RLast= 7.97D-02 DXMaxT set to 2.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01411 0.02310 0.03270 0.04158 Eigenvalues --- 0.04895 0.07357 0.07508 0.10358 0.14040 Eigenvalues --- 0.14422 0.15387 0.16187 0.16616 0.19461 Eigenvalues --- 0.21071 0.25124 0.28694 0.34230 0.34614 Eigenvalues --- 0.34683 0.35205 0.35391 0.35739 0.35990 Eigenvalues --- 0.36645 0.52191 0.62529 0.993151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.07116023D-07 EMin= 6.47242794D-03 Quartic linear search produced a step of 0.02374. Iteration 1 RMS(Cart)= 0.00234854 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59439 0.00001 -0.00002 0.00008 0.00005 2.59444 R2 2.84240 0.00001 -0.00001 0.00005 0.00005 2.84244 R3 2.26370 -0.00007 0.00001 -0.00011 -0.00010 2.26360 R4 2.63430 0.00001 0.00004 0.00009 0.00013 2.63443 R5 2.49233 -0.00018 -0.00002 -0.00034 -0.00036 2.49198 R6 2.04673 0.00001 0.00001 0.00002 0.00003 2.04675 R7 2.04373 -0.00001 -0.00000 -0.00002 -0.00002 2.04371 R8 2.04434 0.00003 0.00001 0.00011 0.00012 2.04446 R9 2.05376 0.00001 -0.00000 0.00005 0.00004 2.05381 R10 2.06291 0.00000 -0.00000 0.00002 0.00001 2.06292 R11 2.06248 -0.00002 -0.00000 -0.00007 -0.00008 2.06241 A1 1.91691 -0.00011 0.00005 -0.00048 -0.00044 1.91647 A2 2.16517 0.00012 -0.00006 0.00039 0.00033 2.16550 A3 2.20109 -0.00001 0.00001 0.00009 0.00010 2.20119 A4 2.08907 0.00007 -0.00021 0.00040 0.00018 2.08925 A5 2.16150 -0.00004 -0.00021 -0.00018 -0.00040 2.16110 A6 1.95781 -0.00001 0.00017 -0.00010 0.00006 1.95787 A7 2.16266 0.00004 0.00013 0.00031 0.00043 2.16309 A8 2.08654 0.00003 0.00006 0.00036 0.00042 2.08696 A9 2.13083 0.00004 -0.00008 0.00045 0.00037 2.13120 A10 2.06575 -0.00007 0.00003 -0.00082 -0.00080 2.06495 A11 1.90961 0.00002 -0.00000 0.00027 0.00026 1.90987 A12 1.91706 -0.00003 0.00000 -0.00023 -0.00022 1.91683 A13 1.92017 -0.00001 0.00001 -0.00007 -0.00007 1.92010 A14 1.91953 -0.00001 0.00000 -0.00021 -0.00021 1.91932 A15 1.92308 0.00000 -0.00000 0.00010 0.00009 1.92317 A16 1.87419 0.00002 -0.00001 0.00014 0.00014 1.87433 D1 3.12411 0.00004 0.00012 0.00302 0.00315 3.12725 D2 -0.01127 0.00004 0.00013 0.00325 0.00338 -0.00788 D3 3.11173 0.00001 0.00005 0.00036 0.00041 3.11214 D4 -1.06278 -0.00001 0.00005 0.00012 0.00018 -1.06261 D5 0.99671 -0.00000 0.00005 0.00011 0.00017 0.99688 D6 -0.03624 0.00001 0.00004 0.00012 0.00017 -0.03608 D7 2.07243 -0.00001 0.00005 -0.00011 -0.00007 2.07236 D8 -2.15126 -0.00000 0.00005 -0.00012 -0.00007 -2.15133 D9 1.25664 0.00023 0.00000 0.00000 -0.00000 1.25664 D10 -1.93611 0.00017 0.00122 0.00073 0.00195 -1.93416 D11 3.09457 -0.00006 0.00064 -0.00074 -0.00010 3.09447 D12 -0.05984 -0.00009 0.00076 -0.00142 -0.00066 -0.06050 D13 0.01007 0.00001 -0.00072 -0.00154 -0.00226 0.00781 D14 3.13884 -0.00002 -0.00060 -0.00222 -0.00283 3.13602 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006329 0.001800 NO RMS Displacement 0.002349 0.001200 NO Predicted change in Energy=-5.073574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115358 -0.334003 -0.066677 2 8 0 0.117427 0.123180 1.206784 3 6 0 1.322333 -0.178668 1.839674 4 6 0 2.479842 0.360127 1.509776 5 1 0 3.366278 0.108926 2.076114 6 1 0 2.579669 1.042890 0.676509 7 6 0 -1.481174 0.100918 -0.522615 8 1 0 -1.647183 -0.238479 -1.541657 9 1 0 -2.242734 -0.317258 0.138336 10 1 0 -1.564195 1.187830 -0.469368 11 8 0 0.665318 -0.986776 -0.698552 12 1 0 1.189580 -0.868687 2.663899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372920 0.000000 3 C 2.392752 1.394081 0.000000 4 C 3.114818 2.393523 1.318697 0.000000 5 H 4.112120 3.363178 2.077576 1.081484 0.000000 6 H 3.116301 2.681360 2.103819 1.081881 1.857402 7 C 1.504157 2.355174 3.676715 4.459536 5.500114 8 H 2.128656 3.286118 4.500556 5.167389 6.192233 9 H 2.137297 2.627913 3.952653 4.964114 5.949591 10 H 2.139454 2.602080 3.940944 4.577810 5.652705 11 O 1.197845 2.272112 2.743593 3.159646 4.024242 12 H 3.073239 2.063128 1.083095 2.122913 2.457484 6 7 8 9 10 6 H 0.000000 7 C 4.337701 0.000000 8 H 4.942514 1.086828 0.000000 9 H 5.039365 1.091651 1.784170 0.000000 10 H 4.301819 1.091378 1.786350 1.759264 0.000000 11 O 3.110478 2.412770 2.572632 3.099258 3.122846 12 H 3.088073 4.269302 5.111858 4.296897 4.650796 11 12 11 O 0.000000 12 H 3.405125 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4383353 2.4622382 2.0924249 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3188438013 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.72D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000463 -0.001954 0.000412 Rot= 1.000000 0.000298 0.000020 0.000120 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567440031 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051384 -0.000161216 0.000092894 2 8 0.000090418 0.000299977 -0.000050910 3 6 -0.000010682 -0.000299643 -0.000168143 4 6 -0.000009199 0.000149928 0.000122853 5 1 -0.000002129 -0.000001011 0.000003242 6 1 -0.000002589 -0.000000520 0.000004233 7 6 -0.000029932 0.000013831 -0.000004169 8 1 0.000006260 -0.000000645 -0.000000371 9 1 0.000004977 -0.000003875 0.000000803 10 1 0.000002519 -0.000002898 -0.000003499 11 8 -0.000001723 0.000005016 0.000003018 12 1 0.000003462 0.000001054 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299977 RMS 0.000090545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264027 RMS 0.000051827 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 13 out of 61 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 DE= -4.81D-07 DEPred=-5.07D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 6.40D-03 DXMaxT set to 2.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00648 0.01471 0.02255 0.03277 0.04164 Eigenvalues --- 0.04895 0.07355 0.07509 0.10403 0.14174 Eigenvalues --- 0.14424 0.15365 0.16203 0.16594 0.19460 Eigenvalues --- 0.21303 0.25096 0.28374 0.34398 0.34614 Eigenvalues --- 0.34726 0.35225 0.35397 0.35738 0.35991 Eigenvalues --- 0.36659 0.52361 0.62891 0.992001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.09752540D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95007 0.04993 Iteration 1 RMS(Cart)= 0.00021432 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59444 -0.00002 -0.00000 -0.00006 -0.00006 2.59438 R2 2.84244 0.00002 -0.00000 0.00006 0.00006 2.84251 R3 2.26360 -0.00001 0.00001 -0.00000 0.00000 2.26360 R4 2.63443 -0.00000 -0.00001 -0.00001 -0.00001 2.63442 R5 2.49198 0.00002 0.00002 0.00001 0.00003 2.49200 R6 2.04675 -0.00000 -0.00000 -0.00000 -0.00000 2.04675 R7 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R8 2.04446 -0.00000 -0.00001 -0.00001 -0.00001 2.04444 R9 2.05381 -0.00000 -0.00000 0.00000 -0.00000 2.05380 R10 2.06292 -0.00000 -0.00000 -0.00000 -0.00000 2.06292 R11 2.06241 -0.00000 0.00000 -0.00001 -0.00001 2.06240 A1 1.91647 0.00000 0.00002 -0.00001 0.00002 1.91649 A2 2.16550 -0.00000 -0.00002 0.00002 0.00000 2.16550 A3 2.20119 -0.00000 -0.00001 -0.00001 -0.00002 2.20118 A4 2.08925 -0.00001 -0.00001 -0.00001 -0.00002 2.08924 A5 2.16110 0.00001 0.00002 0.00005 0.00007 2.16117 A6 1.95787 0.00000 -0.00000 0.00000 0.00000 1.95787 A7 2.16309 -0.00002 -0.00002 -0.00004 -0.00007 2.16302 A8 2.08696 -0.00000 -0.00002 -0.00003 -0.00005 2.08691 A9 2.13120 -0.00000 -0.00002 0.00003 0.00001 2.13121 A10 2.06495 0.00000 0.00004 0.00000 0.00004 2.06499 A11 1.90987 -0.00001 -0.00001 -0.00004 -0.00005 1.90982 A12 1.91683 -0.00001 0.00001 -0.00005 -0.00004 1.91680 A13 1.92010 0.00000 0.00000 0.00001 0.00001 1.92011 A14 1.91932 0.00001 0.00001 0.00002 0.00003 1.91935 A15 1.92317 0.00000 -0.00000 0.00000 -0.00000 1.92317 A16 1.87433 0.00001 -0.00001 0.00006 0.00005 1.87438 D1 3.12725 -0.00000 -0.00016 -0.00012 -0.00028 3.12698 D2 -0.00788 -0.00000 -0.00017 -0.00013 -0.00030 -0.00819 D3 3.11214 -0.00000 -0.00002 -0.00004 -0.00006 3.11208 D4 -1.06261 -0.00000 -0.00001 -0.00008 -0.00008 -1.06269 D5 0.99688 0.00000 -0.00001 -0.00003 -0.00003 0.99685 D6 -0.03608 0.00000 -0.00001 -0.00003 -0.00004 -0.03611 D7 2.07236 -0.00000 0.00000 -0.00006 -0.00006 2.07231 D8 -2.15133 0.00000 0.00000 -0.00001 -0.00001 -2.15134 D9 1.25664 0.00026 0.00000 0.00000 -0.00000 1.25664 D10 -1.93416 0.00015 -0.00010 0.00014 0.00004 -1.93411 D11 3.09447 -0.00007 0.00000 0.00000 0.00001 3.09448 D12 -0.06050 -0.00006 0.00003 0.00006 0.00009 -0.06041 D13 0.00781 0.00006 0.00011 -0.00016 -0.00005 0.00776 D14 3.13602 0.00007 0.00014 -0.00010 0.00004 3.13606 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000504 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-4.545186D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3729 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3187 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0831 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0819 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.8059 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.0738 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1191 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7054 -DE/DX = 0.0 ! ! A5 A(2,3,4) 123.8221 -DE/DX = 0.0 ! ! A6 A(2,3,12) 112.1779 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.9357 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.5742 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.1086 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3129 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4276 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8264 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0139 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9691 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1898 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3911 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.1783 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.4518 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.3124 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.8829 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 57.1171 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -2.067 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.7377 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -123.2623 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 72.0 -DE/DX = 0.0003 ! ! D10 D(1,2,3,12) -110.8192 -DE/DX = 0.0001 ! ! D11 D(2,3,4,5) 177.3003 -DE/DX = -0.0001 ! ! D12 D(2,3,4,6) -3.4663 -DE/DX = -0.0001 ! ! D13 D(12,3,4,5) 0.4472 -DE/DX = 0.0001 ! ! D14 D(12,3,4,6) 179.6806 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03051659 RMS(Int)= 0.00977174 Iteration 2 RMS(Cart)= 0.00054818 RMS(Int)= 0.00976387 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00976387 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00976387 Iteration 1 RMS(Cart)= 0.01086205 RMS(Int)= 0.00347689 Iteration 2 RMS(Cart)= 0.00386680 RMS(Int)= 0.00385459 Iteration 3 RMS(Cart)= 0.00137591 RMS(Int)= 0.00414504 Iteration 4 RMS(Cart)= 0.00048953 RMS(Int)= 0.00426351 Iteration 5 RMS(Cart)= 0.00017416 RMS(Int)= 0.00430737 Iteration 6 RMS(Cart)= 0.00006196 RMS(Int)= 0.00432317 Iteration 7 RMS(Cart)= 0.00002204 RMS(Int)= 0.00432882 Iteration 8 RMS(Cart)= 0.00000784 RMS(Int)= 0.00433084 Iteration 9 RMS(Cart)= 0.00000279 RMS(Int)= 0.00433155 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00433181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128001 -0.358256 -0.072825 2 8 0 0.134352 0.124805 1.185248 3 6 0 1.337807 -0.196287 1.811396 4 6 0 2.488549 0.383007 1.529523 5 1 0 3.368711 0.129390 2.104510 6 1 0 2.589210 1.102149 0.727469 7 6 0 -1.486296 0.104886 -0.523572 8 1 0 -1.675112 -0.255825 -1.531289 9 1 0 -2.251253 -0.273367 0.157298 10 1 0 -1.536811 1.194840 -0.497952 11 8 0 0.625116 -1.050048 -0.696698 12 1 0 1.203529 -0.905294 2.619115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372926 0.000000 3 C 2.392722 1.394082 0.000000 4 C 3.156474 2.393207 1.318803 0.000000 5 H 4.147962 3.362461 2.077631 1.081488 0.000000 6 H 3.186925 2.681621 2.104007 1.081937 1.857451 7 C 1.504207 2.355199 3.676729 4.482404 5.520735 8 H 2.128653 3.286125 4.500530 5.206991 6.229573 9 H 2.137373 2.627991 3.952636 4.977907 5.961363 10 H 2.139529 2.602100 3.941035 4.579656 5.654391 11 O 1.197906 2.272191 2.743606 3.237606 4.094528 12 H 3.052665 2.064030 1.083112 2.120898 2.454262 6 7 8 9 10 6 H 0.000000 7 C 4.378286 0.000000 8 H 5.013036 1.086857 0.000000 9 H 5.064309 1.091704 1.784257 0.000000 10 H 4.305148 1.091424 1.786433 1.759379 0.000000 11 O 3.243127 2.412863 2.572622 3.099361 3.122971 12 H 3.086789 4.258181 5.092568 4.288985 4.651466 11 12 11 O 0.000000 12 H 3.368996 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4621253 2.4246047 2.0777682 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9217090864 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.79D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.005858 -0.027889 -0.010268 Rot= 0.999965 0.007167 -0.001301 0.004118 Ang= 0.96 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567436569 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246337 -0.000142453 0.000588347 2 8 0.000373432 0.000275623 -0.001595945 3 6 -0.000359515 0.001409964 0.002485847 4 6 -0.000365305 -0.000289912 -0.000746522 5 1 0.000032835 -0.000212740 -0.000183458 6 1 -0.000093222 0.000095476 -0.000092270 7 6 -0.000024873 0.000077341 -0.000051187 8 1 0.000001239 0.000010827 0.000020403 9 1 0.000035542 -0.000000039 -0.000020952 10 1 -0.000022504 -0.000046394 -0.000020956 11 8 0.000386452 -0.000002313 0.000375539 12 1 0.000282256 -0.001175380 -0.000758847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002485847 RMS 0.000639213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746126 RMS 0.000532523 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00648 0.01471 0.02257 0.03276 0.04163 Eigenvalues --- 0.04895 0.07355 0.07509 0.10395 0.14174 Eigenvalues --- 0.14414 0.15365 0.16203 0.16594 0.19457 Eigenvalues --- 0.21304 0.25090 0.28373 0.34398 0.34614 Eigenvalues --- 0.34726 0.35225 0.35397 0.35738 0.35991 Eigenvalues --- 0.36659 0.52359 0.62891 0.992001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.98018941D-04 EMin= 6.48212508D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02247949 RMS(Int)= 0.00041460 Iteration 2 RMS(Cart)= 0.00042514 RMS(Int)= 0.00012338 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012338 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59445 -0.00081 0.00000 -0.00169 -0.00169 2.59277 R2 2.84254 0.00004 0.00000 0.00027 0.00027 2.84281 R3 2.26371 0.00005 0.00000 0.00030 0.00030 2.26402 R4 2.63443 -0.00008 0.00000 0.00164 0.00164 2.63608 R5 2.49218 -0.00033 0.00000 -0.00083 -0.00083 2.49135 R6 2.04679 0.00017 0.00000 0.00021 0.00021 2.04700 R7 2.04372 -0.00002 0.00000 -0.00003 -0.00003 2.04369 R8 2.04456 0.00012 0.00000 0.00030 0.00030 2.04486 R9 2.05386 -0.00002 0.00000 -0.00006 -0.00006 2.05380 R10 2.06302 -0.00004 0.00000 -0.00011 -0.00011 2.06291 R11 2.06249 -0.00005 0.00000 -0.00020 -0.00020 2.06229 A1 1.91645 0.00049 0.00000 0.00167 0.00167 1.91812 A2 2.16553 -0.00085 0.00000 -0.00202 -0.00202 2.16351 A3 2.20118 0.00036 0.00000 0.00034 0.00034 2.20153 A4 2.08920 -0.00175 0.00000 -0.00863 -0.00863 2.08057 A5 2.16046 -0.00125 0.00000 -0.00796 -0.00842 2.15204 A6 1.95918 0.00073 0.00000 0.00714 0.00669 1.96587 A7 2.15928 0.00064 0.00000 0.00566 0.00520 2.16449 A8 2.08689 0.00004 0.00000 0.00213 0.00213 2.08902 A9 2.13127 -0.00013 0.00000 -0.00258 -0.00258 2.12869 A10 2.06495 0.00008 0.00000 0.00050 0.00050 2.06544 A11 1.90978 -0.00000 0.00000 -0.00015 -0.00015 1.90963 A12 1.91682 -0.00003 0.00000 -0.00038 -0.00038 1.91644 A13 1.92010 0.00005 0.00000 0.00022 0.00022 1.92032 A14 1.91935 0.00000 0.00000 0.00003 0.00003 1.91939 A15 1.92321 -0.00002 0.00000 -0.00008 -0.00008 1.92313 A16 1.87438 -0.00000 0.00000 0.00035 0.00035 1.87473 D1 3.12697 0.00005 0.00000 0.00582 0.00582 3.13280 D2 -0.00819 0.00002 0.00000 0.00603 0.00603 -0.00216 D3 3.11208 -0.00000 0.00000 0.00227 0.00227 3.11435 D4 -1.06270 -0.00002 0.00000 0.00199 0.00199 -1.06072 D5 0.99684 -0.00001 0.00000 0.00232 0.00232 0.99916 D6 -0.03611 0.00002 0.00000 0.00205 0.00205 -0.03406 D7 2.07230 0.00000 0.00000 0.00176 0.00176 2.07406 D8 -2.15135 0.00001 0.00000 0.00209 0.00209 -2.14925 D9 1.36136 -0.00030 0.00000 0.00000 0.00000 1.36136 D10 -1.87618 0.00115 0.00000 0.05474 0.05473 -1.82144 D11 3.06851 0.00105 0.00000 0.02684 0.02685 3.09536 D12 -0.08637 0.00083 0.00000 0.03205 0.03206 -0.05431 D13 0.03371 -0.00055 0.00000 -0.03404 -0.03405 -0.00034 D14 -3.12117 -0.00077 0.00000 -0.02883 -0.02884 3.13317 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.056891 0.001800 NO RMS Displacement 0.022629 0.001200 NO Predicted change in Energy=-9.977091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128187 -0.359585 -0.058704 2 8 0 0.128984 0.133661 1.195509 3 6 0 1.333075 -0.190534 1.820773 4 6 0 2.480556 0.387684 1.525762 5 1 0 3.371926 0.121573 2.077331 6 1 0 2.565222 1.123173 0.736574 7 6 0 -1.480056 0.107183 -0.525235 8 1 0 -1.663881 -0.264906 -1.529700 9 1 0 -2.252244 -0.257671 0.154687 10 1 0 -1.523417 1.197579 -0.513738 11 8 0 0.625845 -1.062756 -0.668909 12 1 0 1.211981 -0.935400 2.597873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372034 0.000000 3 C 2.386692 1.394952 0.000000 4 C 3.142369 2.388197 1.318363 0.000000 5 H 4.128553 3.360718 2.078496 1.081473 0.000000 6 H 3.175767 2.669272 2.102261 1.082095 1.857849 7 C 1.504352 2.355986 3.675064 4.468973 5.505932 8 H 2.128650 3.286333 4.495881 5.190191 6.206399 9 H 2.137180 2.628059 3.954094 4.969479 5.955810 10 H 2.139738 2.604587 3.941617 4.565883 5.642323 11 O 1.198067 2.270317 2.731201 3.218743 4.060225 12 H 3.030678 2.069395 1.083223 2.123501 2.460390 6 7 8 9 10 6 H 0.000000 7 C 4.357600 0.000000 8 H 4.994805 1.086826 0.000000 9 H 5.045127 1.091644 1.784203 0.000000 10 H 4.276188 1.091318 1.786273 1.759470 0.000000 11 O 3.242662 2.413342 2.573008 3.099979 3.122902 12 H 3.087623 4.252980 5.075135 4.292938 4.659841 11 12 11 O 0.000000 12 H 3.321391 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4485442 2.4364880 2.0905333 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1559990927 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000498 -0.003933 0.011269 Rot= 0.999990 0.004071 0.000654 0.001655 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567535830 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400958 -0.000429929 0.000214299 2 8 0.000311134 0.001021854 -0.000049965 3 6 0.000081158 -0.001013104 -0.000650862 4 6 -0.000085570 0.000495121 0.000498520 5 1 -0.000003002 0.000003220 0.000007833 6 1 -0.000012191 -0.000004252 -0.000022513 7 6 0.000089823 -0.000069988 0.000005085 8 1 -0.000007856 0.000003712 -0.000000486 9 1 -0.000014618 0.000019229 -0.000006786 10 1 -0.000011484 0.000015265 0.000009920 11 8 0.000069761 -0.000045867 0.000001769 12 1 -0.000016197 0.000004740 -0.000006814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021854 RMS 0.000312464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918566 RMS 0.000181381 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.93D-05 DEPred=-9.98D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 4.0275D-01 2.5233D-01 Trust test= 9.95D-01 RLast= 8.41D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00648 0.01467 0.02293 0.03283 0.04175 Eigenvalues --- 0.04895 0.07356 0.07509 0.10389 0.14165 Eigenvalues --- 0.14424 0.15363 0.16205 0.16597 0.19487 Eigenvalues --- 0.21315 0.24920 0.28326 0.34390 0.34614 Eigenvalues --- 0.34728 0.35214 0.35398 0.35736 0.35990 Eigenvalues --- 0.36628 0.52311 0.62896 0.992141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.00601897D-07 EMin= 6.48114257D-03 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.00080519 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59277 0.00003 0.00000 0.00013 0.00013 2.59289 R2 2.84281 -0.00006 -0.00000 -0.00023 -0.00023 2.84258 R3 2.26402 0.00007 -0.00000 0.00007 0.00007 2.26409 R4 2.63608 0.00001 -0.00000 0.00010 0.00009 2.63617 R5 2.49135 0.00002 0.00000 0.00005 0.00005 2.49139 R6 2.04700 -0.00001 -0.00000 -0.00002 -0.00002 2.04698 R7 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R8 2.04486 0.00001 -0.00000 0.00003 0.00003 2.04489 R9 2.05380 0.00000 0.00000 -0.00000 -0.00000 2.05380 R10 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R11 2.06229 0.00002 0.00000 0.00006 0.00006 2.06235 A1 1.91812 0.00006 -0.00000 0.00026 0.00026 1.91838 A2 2.16351 -0.00008 0.00000 -0.00030 -0.00030 2.16321 A3 2.20153 0.00002 -0.00000 0.00004 0.00004 2.20157 A4 2.08057 -0.00012 0.00000 -0.00053 -0.00053 2.08005 A5 2.15204 -0.00000 0.00000 0.00003 0.00003 2.15207 A6 1.96587 -0.00001 -0.00000 -0.00012 -0.00012 1.96575 A7 2.16449 -0.00000 -0.00000 0.00008 0.00008 2.16456 A8 2.08902 0.00001 -0.00000 0.00006 0.00006 2.08908 A9 2.12869 -0.00002 0.00000 -0.00015 -0.00015 2.12855 A10 2.06544 0.00001 -0.00000 0.00008 0.00008 2.06552 A11 1.90963 0.00001 0.00000 0.00006 0.00006 1.90969 A12 1.91644 0.00003 0.00000 0.00022 0.00022 1.91666 A13 1.92032 0.00000 -0.00000 -0.00000 -0.00000 1.92032 A14 1.91939 -0.00001 -0.00000 -0.00000 -0.00000 1.91939 A15 1.92313 -0.00000 0.00000 -0.00003 -0.00003 1.92310 A16 1.87473 -0.00002 -0.00000 -0.00025 -0.00025 1.87448 D1 3.13280 0.00001 -0.00000 0.00112 0.00112 3.13391 D2 -0.00216 0.00001 -0.00000 0.00116 0.00116 -0.00100 D3 3.11435 -0.00000 -0.00000 0.00010 0.00010 3.11445 D4 -1.06072 0.00001 -0.00000 0.00027 0.00027 -1.06044 D5 0.99916 -0.00000 -0.00000 0.00010 0.00010 0.99926 D6 -0.03406 -0.00000 -0.00000 0.00005 0.00005 -0.03401 D7 2.07406 0.00001 -0.00000 0.00023 0.00023 2.07428 D8 -2.14925 -0.00001 -0.00000 0.00005 0.00005 -2.14920 D9 1.36136 0.00092 -0.00000 0.00000 -0.00000 1.36136 D10 -1.82144 0.00050 -0.00000 -0.00031 -0.00031 -1.82176 D11 3.09536 -0.00024 -0.00000 -0.00031 -0.00031 3.09505 D12 -0.05431 -0.00025 -0.00000 -0.00061 -0.00061 -0.05492 D13 -0.00034 0.00023 0.00000 0.00004 0.00004 -0.00030 D14 3.13317 0.00022 0.00000 -0.00026 -0.00026 3.13292 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001842 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-9.957259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128408 -0.359817 -0.058148 2 8 0 0.128572 0.133158 1.196283 3 6 0 1.333154 -0.190927 1.820771 4 6 0 2.480291 0.387918 1.525539 5 1 0 3.372012 0.122078 2.076674 6 1 0 2.564248 1.123492 0.736333 7 6 0 -1.479779 0.107332 -0.525342 8 1 0 -1.663280 -0.264717 -1.529879 9 1 0 -2.252576 -0.256982 0.154178 10 1 0 -1.522786 1.197773 -0.513920 11 8 0 0.625777 -1.063244 -0.667943 12 1 0 1.212581 -0.936066 2.597677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372101 0.000000 3 C 2.386425 1.395003 0.000000 4 C 3.142051 2.388282 1.318388 0.000000 5 H 4.128271 3.360820 2.078557 1.081474 0.000000 6 H 3.175185 2.669238 2.102212 1.082111 1.857909 7 C 1.504228 2.356153 3.675023 4.468445 5.505505 8 H 2.128584 3.286487 4.495655 5.189479 6.205723 9 H 2.137229 2.628319 3.954663 4.969563 5.956145 10 H 2.139651 2.604838 3.941530 4.565072 5.641573 11 O 1.198105 2.270227 2.730388 3.218145 4.059522 12 H 3.030465 2.069353 1.083214 2.123558 2.460539 6 7 8 9 10 6 H 0.000000 7 C 4.356439 0.000000 8 H 4.993479 1.086824 0.000000 9 H 5.044443 1.091644 1.784202 0.000000 10 H 4.274634 1.091349 1.786278 1.759335 0.000000 11 O 3.242141 2.413286 2.573006 3.100138 3.122858 12 H 3.087618 4.253320 5.075234 4.294084 4.660208 11 12 11 O 0.000000 12 H 3.320359 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4477514 2.4367814 2.0910240 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1615375892 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000149 -0.000420 0.000509 Rot= 1.000000 0.000063 0.000001 0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567535929 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304707 -0.000490230 0.000253535 2 8 0.000338113 0.001013536 -0.000130798 3 6 0.000071473 -0.000976126 -0.000592517 4 6 -0.000129284 0.000476219 0.000479102 5 1 -0.000005256 -0.000001842 0.000000886 6 1 -0.000004250 0.000002745 -0.000002812 7 6 0.000030757 -0.000014865 0.000006922 8 1 -0.000004765 0.000000193 0.000000578 9 1 -0.000004944 0.000001345 -0.000001333 10 1 -0.000001076 0.000002375 0.000001371 11 8 0.000017109 -0.000014678 -0.000014838 12 1 -0.000003170 0.000001327 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013536 RMS 0.000304606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919639 RMS 0.000179158 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 14 out of 61 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 DE= -9.92D-08 DEPred=-9.96D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.02D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00647 0.01571 0.02287 0.03297 0.04180 Eigenvalues --- 0.04897 0.07331 0.07452 0.10163 0.14013 Eigenvalues --- 0.14430 0.15369 0.15880 0.16521 0.19635 Eigenvalues --- 0.21968 0.24484 0.27592 0.34508 0.34597 Eigenvalues --- 0.34837 0.35163 0.35432 0.35718 0.36088 Eigenvalues --- 0.36741 0.52529 0.63297 0.978101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.12989846D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92471 0.07529 Iteration 1 RMS(Cart)= 0.00009492 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59289 0.00001 -0.00001 0.00002 0.00001 2.59291 R2 2.84258 -0.00002 0.00002 -0.00009 -0.00008 2.84250 R3 2.26409 0.00003 -0.00001 0.00003 0.00003 2.26412 R4 2.63617 0.00000 -0.00001 0.00003 0.00002 2.63619 R5 2.49139 -0.00002 -0.00000 -0.00002 -0.00003 2.49137 R6 2.04698 -0.00000 0.00000 -0.00001 -0.00000 2.04697 R7 2.04369 -0.00000 -0.00000 -0.00001 -0.00001 2.04368 R8 2.04489 0.00000 -0.00000 0.00002 0.00001 2.04491 R9 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05380 R10 2.06291 0.00000 -0.00000 0.00001 0.00001 2.06291 R11 2.06235 0.00000 -0.00000 0.00002 0.00001 2.06236 A1 1.91838 -0.00001 -0.00002 0.00000 -0.00001 1.91837 A2 2.16321 0.00000 0.00002 -0.00001 0.00001 2.16322 A3 2.20157 0.00000 -0.00000 0.00001 0.00001 2.20158 A4 2.08005 0.00000 0.00004 -0.00003 0.00001 2.08006 A5 2.15207 -0.00002 -0.00000 -0.00007 -0.00007 2.15200 A6 1.96575 0.00001 0.00001 -0.00001 -0.00001 1.96575 A7 2.16456 -0.00001 -0.00001 0.00008 0.00007 2.16464 A8 2.08908 -0.00000 -0.00000 0.00000 -0.00000 2.08908 A9 2.12855 -0.00000 0.00001 -0.00007 -0.00006 2.12849 A10 2.06552 0.00001 -0.00001 0.00006 0.00006 2.06558 A11 1.90969 0.00001 -0.00000 0.00005 0.00005 1.90974 A12 1.91666 0.00001 -0.00002 0.00005 0.00004 1.91670 A13 1.92032 -0.00000 0.00000 -0.00001 -0.00001 1.92031 A14 1.91939 -0.00001 0.00000 -0.00003 -0.00003 1.91936 A15 1.92310 -0.00000 0.00000 -0.00001 -0.00001 1.92310 A16 1.87448 -0.00000 0.00002 -0.00006 -0.00004 1.87444 D1 3.13391 -0.00000 -0.00008 -0.00009 -0.00017 3.13374 D2 -0.00100 -0.00000 -0.00009 -0.00009 -0.00017 -0.00117 D3 3.11445 0.00000 -0.00001 0.00003 0.00003 3.11448 D4 -1.06044 0.00000 -0.00002 0.00007 0.00005 -1.06040 D5 0.99926 -0.00000 -0.00001 0.00002 0.00001 0.99927 D6 -0.03401 0.00000 -0.00000 0.00003 0.00003 -0.03398 D7 2.07428 0.00000 -0.00002 0.00007 0.00005 2.07433 D8 -2.14920 -0.00000 -0.00000 0.00002 0.00001 -2.14919 D9 1.36136 0.00092 0.00000 0.00000 -0.00000 1.36136 D10 -1.82176 0.00051 0.00002 -0.00006 -0.00003 -1.82179 D11 3.09505 -0.00023 0.00002 -0.00001 0.00002 3.09507 D12 -0.05492 -0.00023 0.00005 -0.00006 -0.00001 -0.05493 D13 -0.00030 0.00023 -0.00000 0.00006 0.00005 -0.00024 D14 3.13292 0.00023 0.00002 0.00001 0.00003 3.13295 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-3.801631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3721 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.395 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3184 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0832 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0821 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.9153 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.9428 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1406 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1781 -DE/DX = 0.0 ! ! A5 A(2,3,4) 123.3044 -DE/DX = 0.0 ! ! A6 A(2,3,12) 112.6293 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.0203 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.6957 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.9568 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3458 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4172 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8164 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0263 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9727 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1856 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3999 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.5599 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.057 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.4448 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.7588 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 57.2535 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -1.9486 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.8477 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -123.14 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 78.0 -DE/DX = 0.0009 ! ! D10 D(1,2,3,12) -104.3791 -DE/DX = 0.0005 ! ! D11 D(2,3,4,5) 177.3334 -DE/DX = -0.0002 ! ! D12 D(2,3,4,6) -3.1467 -DE/DX = -0.0002 ! ! D13 D(12,3,4,5) -0.017 -DE/DX = 0.0002 ! ! D14 D(12,3,4,6) 179.5029 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03054815 RMS(Int)= 0.00976646 Iteration 2 RMS(Cart)= 0.00054594 RMS(Int)= 0.00975854 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00975854 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00975854 Iteration 1 RMS(Cart)= 0.01085542 RMS(Int)= 0.00347145 Iteration 2 RMS(Cart)= 0.00385970 RMS(Int)= 0.00384841 Iteration 3 RMS(Cart)= 0.00137194 RMS(Int)= 0.00413798 Iteration 4 RMS(Cart)= 0.00048763 RMS(Int)= 0.00425596 Iteration 5 RMS(Cart)= 0.00017332 RMS(Int)= 0.00429959 Iteration 6 RMS(Cart)= 0.00006160 RMS(Int)= 0.00431530 Iteration 7 RMS(Cart)= 0.00002189 RMS(Int)= 0.00432091 Iteration 8 RMS(Cart)= 0.00000778 RMS(Int)= 0.00432291 Iteration 9 RMS(Cart)= 0.00000277 RMS(Int)= 0.00432362 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00432387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141418 -0.382983 -0.064326 2 8 0 0.146624 0.135358 1.173071 3 6 0 1.349790 -0.206990 1.790546 4 6 0 2.489151 0.409894 1.546273 5 1 0 3.374295 0.142130 2.106990 6 1 0 2.573267 1.179221 0.789851 7 6 0 -1.485126 0.110566 -0.526373 8 1 0 -1.692930 -0.282443 -1.518149 9 1 0 -2.258737 -0.213118 0.172605 10 1 0 -1.496760 1.201772 -0.543607 11 8 0 0.583997 -1.123839 -0.664773 12 1 0 1.227652 -0.969567 2.550113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372151 0.000000 3 C 2.386467 1.395022 0.000000 4 C 3.184741 2.387903 1.318468 0.000000 5 H 4.165404 3.360076 2.078615 1.081472 0.000000 6 H 3.246477 2.669289 2.102348 1.082179 1.857972 7 C 1.504203 2.356127 3.675011 4.492252 5.527166 8 H 2.128591 3.286515 4.495698 5.230661 6.244891 9 H 2.137295 2.628332 3.954648 4.981721 5.966498 10 H 2.139652 2.604790 3.941539 4.569699 5.645855 11 O 1.198178 2.270362 2.730502 3.297070 4.131720 12 H 3.008941 2.070200 1.083228 2.121788 2.457702 6 7 8 9 10 6 H 0.000000 7 C 4.398297 0.000000 8 H 5.065941 1.086857 0.000000 9 H 5.066346 1.091703 1.784262 0.000000 10 H 4.282959 1.091404 1.786368 1.759399 0.000000 11 O 3.373012 2.413334 2.573052 3.100283 3.122931 12 H 3.086501 4.241535 5.054967 4.287152 4.659210 11 12 11 O 0.000000 12 H 3.282314 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4800670 2.4012544 2.0734889 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7740750306 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.78D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.005725 -0.026633 -0.010793 Rot= 0.999966 0.007033 -0.001319 0.004122 Ang= 0.95 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567641725 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521504 -0.000439532 0.000866121 2 8 0.000715391 0.000997867 -0.001723035 3 6 -0.000474926 0.000566442 0.002136060 4 6 -0.000384194 0.000139557 -0.000443634 5 1 0.000022831 -0.000210906 -0.000176840 6 1 -0.000084911 0.000063410 -0.000044392 7 6 -0.000002727 0.000050429 -0.000049294 8 1 -0.000001683 0.000014006 0.000020279 9 1 0.000029664 0.000001059 -0.000020189 10 1 -0.000020605 -0.000044775 -0.000019722 11 8 0.000423982 -0.000022363 0.000324296 12 1 0.000298681 -0.001115193 -0.000869650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136060 RMS 0.000615506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676526 RMS 0.000520333 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00647 0.01571 0.02288 0.03297 0.04179 Eigenvalues --- 0.04897 0.07330 0.07452 0.10155 0.14013 Eigenvalues --- 0.14420 0.15369 0.15879 0.16521 0.19633 Eigenvalues --- 0.21969 0.24480 0.27591 0.34508 0.34597 Eigenvalues --- 0.34836 0.35163 0.35432 0.35718 0.36087 Eigenvalues --- 0.36741 0.52526 0.63297 0.978101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.95233878D-04 EMin= 6.47289232D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02190029 RMS(Int)= 0.00040785 Iteration 2 RMS(Cart)= 0.00041185 RMS(Int)= 0.00012239 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012239 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59299 -0.00083 0.00000 -0.00168 -0.00168 2.59131 R2 2.84253 0.00002 0.00000 -0.00013 -0.00013 2.84241 R3 2.26423 0.00011 0.00000 0.00050 0.00050 2.26473 R4 2.63621 -0.00013 0.00000 0.00151 0.00151 2.63772 R5 2.49154 -0.00027 0.00000 -0.00071 -0.00071 2.49084 R6 2.04700 0.00014 0.00000 0.00013 0.00013 2.04713 R7 2.04369 -0.00002 0.00000 -0.00004 -0.00004 2.04365 R8 2.04502 0.00007 0.00000 0.00019 0.00019 2.04521 R9 2.05386 -0.00002 0.00000 -0.00006 -0.00006 2.05380 R10 2.06302 -0.00003 0.00000 -0.00010 -0.00010 2.06292 R11 2.06246 -0.00004 0.00000 -0.00012 -0.00012 2.06233 A1 1.91833 0.00049 0.00000 0.00194 0.00194 1.92027 A2 2.16325 -0.00083 0.00000 -0.00229 -0.00229 2.16097 A3 2.20158 0.00035 0.00000 0.00035 0.00035 2.20193 A4 2.08003 -0.00168 0.00000 -0.00882 -0.00882 2.07121 A5 2.15134 -0.00115 0.00000 -0.00755 -0.00800 2.14334 A6 1.96697 0.00067 0.00000 0.00647 0.00601 1.97298 A7 2.16124 0.00057 0.00000 0.00553 0.00508 2.16632 A8 2.08906 0.00000 0.00000 0.00169 0.00169 2.09075 A9 2.12856 -0.00009 0.00000 -0.00242 -0.00242 2.12613 A10 2.06553 0.00009 0.00000 0.00076 0.00076 2.06629 A11 1.90970 0.00001 0.00000 0.00006 0.00006 1.90976 A12 1.91672 -0.00002 0.00000 -0.00004 -0.00004 1.91668 A13 1.92029 0.00004 0.00000 0.00011 0.00011 1.92041 A14 1.91936 -0.00000 0.00000 -0.00002 -0.00002 1.91934 A15 1.92313 -0.00002 0.00000 -0.00015 -0.00015 1.92298 A16 1.87444 -0.00000 0.00000 0.00004 0.00004 1.87448 D1 3.13374 0.00003 0.00000 0.00498 0.00498 3.13871 D2 -0.00117 -0.00000 0.00000 0.00501 0.00501 0.00384 D3 3.11448 -0.00001 0.00000 0.00242 0.00242 3.11689 D4 -1.06040 -0.00002 0.00000 0.00240 0.00240 -1.05801 D5 0.99927 -0.00001 0.00000 0.00249 0.00249 1.00175 D6 -0.03398 0.00002 0.00000 0.00237 0.00237 -0.03161 D7 2.07432 0.00001 0.00000 0.00235 0.00235 2.07667 D8 -2.14919 0.00002 0.00000 0.00244 0.00244 -2.14675 D9 1.46608 0.00039 0.00000 0.00000 0.00000 1.46608 D10 -1.76395 0.00155 0.00000 0.05435 0.05434 -1.70961 D11 3.06908 0.00088 0.00000 0.02628 0.02629 3.09538 D12 -0.08091 0.00067 0.00000 0.03130 0.03131 -0.04960 D13 0.02573 -0.00040 0.00000 -0.03404 -0.03405 -0.00832 D14 -3.12427 -0.00061 0.00000 -0.02902 -0.02903 3.12989 Item Value Threshold Converged? Maximum Force 0.001677 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.053196 0.001800 NO RMS Displacement 0.022038 0.001200 NO Predicted change in Energy=-9.831762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141824 -0.383356 -0.050224 2 8 0 0.141434 0.144639 1.183206 3 6 0 1.344923 -0.201721 1.799622 4 6 0 2.481798 0.413914 1.542947 5 1 0 3.377587 0.134160 2.080386 6 1 0 2.550966 1.198335 0.800501 7 6 0 -1.479162 0.112408 -0.527896 8 1 0 -1.682451 -0.291708 -1.516101 9 1 0 -2.259550 -0.197852 0.169556 10 1 0 -1.484112 1.203294 -0.558957 11 8 0 0.584711 -1.134397 -0.637039 12 1 0 1.235483 -0.997717 2.526221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371263 0.000000 3 C 2.380197 1.395822 0.000000 4 C 3.171313 2.383113 1.318094 0.000000 5 H 4.146514 3.358233 2.079271 1.081453 0.000000 6 H 3.236757 2.657551 2.100699 1.082278 1.858461 7 C 1.504136 2.356956 3.673074 4.479788 5.512860 8 H 2.128550 3.286824 4.490780 5.215040 6.222545 9 H 2.137166 2.628595 3.955927 4.974017 5.961445 10 H 2.139627 2.607352 3.942132 4.557364 5.634297 11 O 1.198444 2.268418 2.717558 3.278497 4.098023 12 H 2.985378 2.074996 1.083297 2.124342 2.463438 6 7 8 9 10 6 H 0.000000 7 C 4.380161 0.000000 8 H 5.050613 1.086824 0.000000 9 H 5.048613 1.091652 1.784178 0.000000 10 H 4.257934 1.091340 1.786196 1.759331 0.000000 11 O 3.372583 2.413713 2.573499 3.101215 3.122647 12 H 3.087272 4.234301 5.035191 4.290561 4.664651 11 12 11 O 0.000000 12 H 3.232399 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4690427 2.4131913 2.0855816 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0083619510 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.73D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000441 -0.003168 0.011250 Rot= 0.999991 0.003905 0.000639 0.001599 Ang= 0.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567739929 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526661 -0.000813692 0.000521204 2 8 0.000563897 0.001608866 -0.000250011 3 6 0.000047348 -0.001559121 -0.001125117 4 6 -0.000142962 0.000789017 0.000860451 5 1 -0.000000255 0.000008678 0.000017016 6 1 0.000004105 -0.000016612 -0.000002376 7 6 0.000004306 -0.000007354 -0.000000057 8 1 0.000004788 0.000002765 -0.000001105 9 1 0.000000322 0.000003015 0.000001372 10 1 -0.000003401 0.000003297 -0.000004832 11 8 0.000047055 -0.000014142 0.000006928 12 1 0.000001459 -0.000004717 -0.000023472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608866 RMS 0.000507342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586736 RMS 0.000310022 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.82D-05 DEPred=-9.83D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 4.2437D-01 2.4990D-01 Trust test= 9.99D-01 RLast= 8.33D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01571 0.02285 0.03303 0.04205 Eigenvalues --- 0.04896 0.07330 0.07452 0.10168 0.14004 Eigenvalues --- 0.14428 0.15374 0.15880 0.16521 0.19659 Eigenvalues --- 0.22039 0.24400 0.27590 0.34502 0.34596 Eigenvalues --- 0.34833 0.35133 0.35428 0.35717 0.36087 Eigenvalues --- 0.36704 0.52434 0.63328 0.978131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.40687802D-07 EMin= 6.47006198D-03 Quartic linear search produced a step of 0.00294. Iteration 1 RMS(Cart)= 0.00037132 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59131 -0.00006 -0.00000 -0.00015 -0.00015 2.59116 R2 2.84241 -0.00000 -0.00000 -0.00004 -0.00004 2.84236 R3 2.26473 0.00003 0.00000 0.00007 0.00007 2.26480 R4 2.63772 -0.00000 0.00000 -0.00001 -0.00001 2.63771 R5 2.49084 0.00008 -0.00000 0.00011 0.00011 2.49095 R6 2.04713 -0.00001 0.00000 -0.00002 -0.00002 2.04711 R7 2.04365 0.00001 -0.00000 0.00002 0.00002 2.04367 R8 2.04521 -0.00001 0.00000 -0.00004 -0.00004 2.04517 R9 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05379 R10 2.06292 0.00000 -0.00000 0.00001 0.00000 2.06293 R11 2.06233 0.00000 -0.00000 0.00002 0.00002 2.06235 A1 1.92027 0.00003 0.00001 0.00015 0.00016 1.92042 A2 2.16097 -0.00006 -0.00001 -0.00018 -0.00019 2.16077 A3 2.20193 0.00002 0.00000 0.00003 0.00004 2.20197 A4 2.07121 -0.00009 -0.00003 -0.00030 -0.00033 2.07088 A5 2.14334 0.00007 -0.00002 0.00041 0.00039 2.14373 A6 1.97298 -0.00003 0.00002 -0.00016 -0.00014 1.97284 A7 2.16632 -0.00006 0.00001 -0.00025 -0.00023 2.16609 A8 2.09075 -0.00000 0.00000 -0.00015 -0.00015 2.09061 A9 2.12613 0.00000 -0.00001 0.00015 0.00014 2.12628 A10 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 A11 1.90976 -0.00000 0.00000 -0.00002 -0.00002 1.90974 A12 1.91668 0.00000 -0.00000 0.00005 0.00005 1.91673 A13 1.92041 0.00001 0.00000 0.00001 0.00002 1.92042 A14 1.91934 0.00000 -0.00000 0.00003 0.00003 1.91937 A15 1.92298 -0.00000 -0.00000 -0.00005 -0.00005 1.92293 A16 1.87448 -0.00000 0.00000 -0.00003 -0.00003 1.87445 D1 3.13871 0.00001 0.00001 0.00024 0.00026 3.13897 D2 0.00384 -0.00000 0.00001 0.00014 0.00015 0.00399 D3 3.11689 -0.00000 0.00001 0.00031 0.00031 3.11720 D4 -1.05801 -0.00000 0.00001 0.00036 0.00037 -1.05764 D5 1.00175 0.00000 0.00001 0.00037 0.00038 1.00213 D6 -0.03161 0.00000 0.00001 0.00041 0.00042 -0.03119 D7 2.07667 0.00000 0.00001 0.00047 0.00048 2.07715 D8 -2.14675 0.00001 0.00001 0.00048 0.00049 -2.14627 D9 1.46608 0.00159 0.00000 0.00000 -0.00000 1.46608 D10 -1.70961 0.00088 0.00016 0.00009 0.00025 -1.70936 D11 3.09538 -0.00041 0.00008 -0.00041 -0.00034 3.09504 D12 -0.04960 -0.00041 0.00009 -0.00039 -0.00030 -0.04990 D13 -0.00832 0.00038 -0.00010 -0.00051 -0.00061 -0.00893 D14 3.12989 0.00038 -0.00009 -0.00050 -0.00058 3.12931 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-6.974675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3713 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1984 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3958 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3181 -DE/DX = 0.0001 ! ! R6 R(3,12) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.0232 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.8142 -DE/DX = -0.0001 ! ! A3 A(7,1,11) 126.1613 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.6714 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 122.8044 -DE/DX = 0.0001 ! ! A6 A(2,3,12) 113.0435 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.121 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 119.7913 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.8186 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3899 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4209 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8174 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0314 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.97 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1788 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3996 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.8351 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.2201 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.5848 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.6193 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 57.3963 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -1.8114 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.9845 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -122.9999 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 84.0 -DE/DX = 0.0016 ! ! D10 D(1,2,3,12) -97.9533 -DE/DX = 0.0009 ! ! D11 D(2,3,4,5) 177.352 -DE/DX = -0.0004 ! ! D12 D(2,3,4,6) -2.842 -DE/DX = -0.0004 ! ! D13 D(12,3,4,5) -0.4766 -DE/DX = 0.0004 ! ! D14 D(12,3,4,6) 179.3294 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03054795 RMS(Int)= 0.00976151 Iteration 2 RMS(Cart)= 0.00054518 RMS(Int)= 0.00975356 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00975356 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00975356 Iteration 1 RMS(Cart)= 0.01083846 RMS(Int)= 0.00346650 Iteration 2 RMS(Cart)= 0.00384928 RMS(Int)= 0.00384280 Iteration 3 RMS(Cart)= 0.00136692 RMS(Int)= 0.00413156 Iteration 4 RMS(Cart)= 0.00048541 RMS(Int)= 0.00424910 Iteration 5 RMS(Cart)= 0.00017238 RMS(Int)= 0.00429252 Iteration 6 RMS(Cart)= 0.00006121 RMS(Int)= 0.00430815 Iteration 7 RMS(Cart)= 0.00002174 RMS(Int)= 0.00431372 Iteration 8 RMS(Cart)= 0.00000772 RMS(Int)= 0.00431571 Iteration 9 RMS(Cart)= 0.00000274 RMS(Int)= 0.00431641 Iteration 10 RMS(Cart)= 0.00000097 RMS(Int)= 0.00431666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155213 -0.405204 -0.056038 2 8 0 0.160239 0.147516 1.158561 3 6 0 1.362607 -0.215982 1.767254 4 6 0 2.490877 0.434919 1.564486 5 1 0 3.379511 0.153262 2.112734 6 1 0 2.560027 1.250550 0.856405 7 6 0 -1.484950 0.114912 -0.528985 8 1 0 -1.713518 -0.310060 -1.502850 9 1 0 -2.263667 -0.154080 0.187307 10 1 0 -1.459970 1.204310 -0.590097 11 8 0 0.541923 -1.191859 -0.631942 12 1 0 1.251939 -1.028285 2.475389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371226 0.000000 3 C 2.379910 1.395824 0.000000 4 C 3.214607 2.383117 1.318249 0.000000 5 H 4.184463 3.357706 2.079327 1.081470 0.000000 6 H 3.308565 2.658376 2.100994 1.082319 1.858483 7 C 1.504128 2.357016 3.672980 4.504689 5.535623 8 H 2.128528 3.286860 4.490542 5.257421 6.263071 9 H 2.137255 2.628615 3.955999 4.984901 5.970526 10 H 2.139660 2.607623 3.942242 4.565456 5.641859 11 O 1.198537 2.268372 2.716983 3.356952 4.170672 12 H 2.962504 2.075657 1.083300 2.122659 2.460515 6 7 8 9 10 6 H 0.000000 7 C 4.423892 0.000000 8 H 5.124917 1.086857 0.000000 9 H 5.068402 1.091711 1.784272 0.000000 10 H 4.272574 1.091396 1.786259 1.759406 0.000000 11 O 3.500469 2.413807 2.573531 3.101530 3.122651 12 H 3.086307 4.221815 5.013598 4.284745 4.662203 11 12 11 O 0.000000 12 H 3.191612 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5122415 2.3803943 2.0651455 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6375737220 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.75D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.005597 -0.025191 -0.011059 Rot= 0.999967 0.006932 -0.001330 0.004120 Ang= 0.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567956920 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000764876 -0.000723220 0.001115942 2 8 0.001104290 0.001623290 -0.001824138 3 6 -0.000582326 -0.000165453 0.001742768 4 6 -0.000432111 0.000503236 -0.000073264 5 1 0.000010495 -0.000207520 -0.000183320 6 1 -0.000070463 0.000046109 -0.000013507 7 6 -0.000014588 0.000022625 -0.000045062 8 1 0.000003537 0.000016714 0.000018603 9 1 0.000029597 0.000003657 -0.000018996 10 1 -0.000013329 -0.000043770 -0.000019709 11 8 0.000421835 -0.000040898 0.000274359 12 1 0.000307940 -0.001034769 -0.000973675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824138 RMS 0.000663412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942204 RMS 0.000537248 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00647 0.01571 0.02286 0.03303 0.04204 Eigenvalues --- 0.04896 0.07329 0.07452 0.10160 0.14004 Eigenvalues --- 0.14420 0.15376 0.15880 0.16521 0.19658 Eigenvalues --- 0.22040 0.24397 0.27590 0.34502 0.34596 Eigenvalues --- 0.34833 0.35133 0.35428 0.35717 0.36087 Eigenvalues --- 0.36704 0.52432 0.63328 0.978131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.91655668D-04 EMin= 6.47024503D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02099109 RMS(Int)= 0.00039922 Iteration 2 RMS(Cart)= 0.00039396 RMS(Int)= 0.00012338 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012338 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59124 -0.00079 0.00000 -0.00181 -0.00181 2.58943 R2 2.84239 0.00002 0.00000 -0.00012 -0.00012 2.84227 R3 2.26491 0.00014 0.00000 0.00057 0.00057 2.26548 R4 2.63773 -0.00022 0.00000 0.00114 0.00114 2.63887 R5 2.49113 -0.00021 0.00000 -0.00048 -0.00048 2.49065 R6 2.04714 0.00011 0.00000 0.00004 0.00004 2.04718 R7 2.04368 -0.00003 0.00000 -0.00003 -0.00003 2.04365 R8 2.04529 0.00004 0.00000 0.00005 0.00005 2.04534 R9 2.05386 -0.00002 0.00000 -0.00006 -0.00006 2.05380 R10 2.06303 -0.00003 0.00000 -0.00010 -0.00010 2.06293 R11 2.06244 -0.00004 0.00000 -0.00012 -0.00012 2.06232 A1 1.92039 0.00047 0.00000 0.00202 0.00202 1.92241 A2 2.16081 -0.00078 0.00000 -0.00233 -0.00233 2.15848 A3 2.20197 0.00031 0.00000 0.00031 0.00031 2.20228 A4 2.07084 -0.00156 0.00000 -0.00864 -0.00864 2.06220 A5 2.14314 -0.00105 0.00000 -0.00671 -0.00716 2.13598 A6 1.97396 0.00060 0.00000 0.00571 0.00525 1.97921 A7 2.16304 0.00052 0.00000 0.00508 0.00463 2.16767 A8 2.09059 -0.00003 0.00000 0.00113 0.00113 2.09172 A9 2.12635 -0.00005 0.00000 -0.00187 -0.00188 2.12447 A10 2.06624 0.00008 0.00000 0.00075 0.00075 2.06699 A11 1.90970 0.00000 0.00000 0.00004 0.00004 1.90974 A12 1.91675 -0.00001 0.00000 -0.00000 -0.00000 1.91675 A13 1.92041 0.00003 0.00000 0.00002 0.00002 1.92042 A14 1.91937 0.00000 0.00000 0.00005 0.00005 1.91942 A15 1.92297 -0.00002 0.00000 -0.00021 -0.00021 1.92275 A16 1.87445 0.00000 0.00000 0.00011 0.00011 1.87456 D1 3.13897 0.00001 0.00000 0.00373 0.00373 -3.14048 D2 0.00399 -0.00002 0.00000 0.00361 0.00361 0.00761 D3 3.11720 -0.00001 0.00000 0.00259 0.00259 3.11980 D4 -1.05764 -0.00001 0.00000 0.00268 0.00268 -1.05497 D5 1.00212 -0.00000 0.00000 0.00282 0.00282 1.00494 D6 -0.03119 0.00002 0.00000 0.00270 0.00270 -0.02850 D7 2.07714 0.00001 0.00000 0.00278 0.00278 2.07993 D8 -2.14627 0.00002 0.00000 0.00292 0.00292 -2.14335 D9 1.57080 0.00108 0.00000 0.00000 0.00000 1.57080 D10 -1.65160 0.00194 0.00000 0.05440 0.05439 -1.59721 D11 3.06904 0.00071 0.00000 0.02576 0.02577 3.09482 D12 -0.07590 0.00050 0.00000 0.03096 0.03097 -0.04494 D13 0.01706 -0.00023 0.00000 -0.03451 -0.03452 -0.01746 D14 -3.12789 -0.00044 0.00000 -0.02931 -0.02933 3.12597 Item Value Threshold Converged? Maximum Force 0.001562 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.050948 0.001800 NO RMS Displacement 0.021109 0.001200 NO Predicted change in Energy=-9.650648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155737 -0.404638 -0.042374 2 8 0 0.155434 0.157374 1.167977 3 6 0 1.357515 -0.210738 1.775850 4 6 0 2.484488 0.438290 1.561835 5 1 0 3.382795 0.144821 2.087633 6 1 0 2.540756 1.267784 0.868835 7 6 0 -1.479686 0.116214 -0.530313 8 1 0 -1.704284 -0.319772 -1.500189 9 1 0 -2.264264 -0.139698 0.184294 10 1 0 -1.448644 1.204536 -0.605149 11 8 0 0.542620 -1.200243 -0.604982 12 1 0 1.258811 -1.053929 2.448806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370268 0.000000 3 C 2.373493 1.396429 0.000000 4 C 3.202312 2.378766 1.317994 0.000000 5 H 4.166539 3.355858 2.079757 1.081454 0.000000 6 H 3.301268 2.648067 2.099705 1.082347 1.858909 7 C 1.504066 2.357860 3.670831 4.493940 5.522516 8 H 2.128480 3.287146 4.485414 5.243707 6.242331 9 H 2.137161 2.628844 3.956688 4.978185 5.965981 10 H 2.139572 2.610286 3.942928 4.555489 5.631773 11 O 1.198840 2.266367 2.703985 3.339272 4.138353 12 H 2.937432 2.079716 1.083321 2.125022 2.465513 6 7 8 9 10 6 H 0.000000 7 C 4.409953 0.000000 8 H 5.113998 1.086824 0.000000 9 H 5.053495 1.091657 1.784233 0.000000 10 H 4.253462 1.091334 1.786047 1.759381 0.000000 11 O 3.500834 2.414199 2.573947 3.102630 3.122194 12 H 3.087077 4.212334 4.991341 4.286711 4.664507 11 12 11 O 0.000000 12 H 3.140057 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5050465 2.3919633 2.0759805 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8655325205 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.71D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000381 -0.002253 0.010846 Rot= 0.999992 0.003720 0.000616 0.001529 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568052876 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000781650 -0.001096183 0.000747147 2 8 0.000859965 0.002154039 -0.000383304 3 6 0.000128273 -0.002035601 -0.001629784 4 6 -0.000264175 0.001013613 0.001297474 5 1 -0.000007131 0.000007453 0.000014095 6 1 -0.000001381 -0.000011609 -0.000011712 7 6 0.000007623 -0.000027880 0.000007717 8 1 0.000008455 0.000002853 -0.000000931 9 1 0.000000414 0.000009399 0.000000047 10 1 -0.000001627 0.000007424 -0.000005255 11 8 0.000049264 -0.000028746 -0.000011932 12 1 0.000001971 0.000005239 -0.000023563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154039 RMS 0.000697214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253131 RMS 0.000438883 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.60D-05 DEPred=-9.65D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 4.2437D-01 2.4921D-01 Trust test= 9.94D-01 RLast= 8.31D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.01571 0.02288 0.03310 0.04230 Eigenvalues --- 0.04895 0.07328 0.07452 0.10166 0.13996 Eigenvalues --- 0.14425 0.15379 0.15880 0.16521 0.19681 Eigenvalues --- 0.22101 0.24359 0.27586 0.34499 0.34596 Eigenvalues --- 0.34832 0.35120 0.35427 0.35715 0.36087 Eigenvalues --- 0.36697 0.52374 0.63348 0.978201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.03543852D-07 EMin= 6.46640316D-03 Quartic linear search produced a step of -0.00183. Iteration 1 RMS(Cart)= 0.00035874 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58943 -0.00003 0.00000 -0.00011 -0.00010 2.58933 R2 2.84227 -0.00002 0.00000 -0.00007 -0.00007 2.84220 R3 2.26548 0.00005 -0.00000 0.00008 0.00008 2.26556 R4 2.63887 -0.00001 -0.00000 -0.00003 -0.00003 2.63884 R5 2.49065 0.00005 0.00000 0.00008 0.00008 2.49072 R6 2.04718 -0.00002 -0.00000 -0.00004 -0.00004 2.04714 R7 2.04365 -0.00000 0.00000 0.00000 0.00000 2.04365 R8 2.04534 -0.00000 -0.00000 -0.00001 -0.00001 2.04533 R9 2.05380 -0.00000 0.00000 -0.00001 -0.00001 2.05379 R10 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06293 R11 2.06232 0.00001 0.00000 0.00003 0.00003 2.06235 A1 1.92241 0.00003 -0.00000 0.00015 0.00014 1.92255 A2 2.15848 -0.00004 0.00000 -0.00015 -0.00015 2.15833 A3 2.20228 0.00001 -0.00000 0.00001 0.00001 2.20228 A4 2.06220 -0.00003 0.00002 -0.00015 -0.00013 2.06207 A5 2.13598 0.00007 0.00001 0.00037 0.00038 2.13636 A6 1.97921 -0.00003 -0.00001 -0.00015 -0.00016 1.97905 A7 2.16767 -0.00006 -0.00001 -0.00022 -0.00022 2.16745 A8 2.09172 -0.00000 -0.00000 -0.00012 -0.00012 2.09160 A9 2.12447 -0.00000 0.00000 0.00007 0.00007 2.12454 A10 2.06699 0.00001 -0.00000 0.00005 0.00005 2.06704 A11 1.90974 -0.00001 -0.00000 -0.00004 -0.00004 1.90970 A12 1.91675 0.00001 0.00000 0.00010 0.00010 1.91684 A13 1.92042 0.00000 -0.00000 -0.00001 -0.00001 1.92041 A14 1.91942 0.00001 -0.00000 0.00006 0.00006 1.91948 A15 1.92275 -0.00000 0.00000 -0.00006 -0.00006 1.92269 A16 1.87456 -0.00001 -0.00000 -0.00004 -0.00004 1.87451 D1 -3.14048 0.00000 -0.00001 0.00003 0.00002 -3.14046 D2 0.00761 -0.00000 -0.00001 -0.00007 -0.00007 0.00753 D3 3.11980 -0.00000 -0.00000 0.00036 0.00036 3.12015 D4 -1.05497 0.00000 -0.00000 0.00047 0.00047 -1.05450 D5 1.00494 0.00000 -0.00001 0.00047 0.00046 1.00541 D6 -0.02850 -0.00000 -0.00000 0.00046 0.00046 -0.02804 D7 2.07993 0.00001 -0.00001 0.00057 0.00057 2.08049 D8 -2.14335 0.00001 -0.00001 0.00057 0.00057 -2.14279 D9 1.57080 0.00225 -0.00000 0.00000 -0.00000 1.57080 D10 -1.59721 0.00124 -0.00010 0.00013 0.00003 -1.59718 D11 3.09482 -0.00057 -0.00005 -0.00033 -0.00038 3.09444 D12 -0.04494 -0.00058 -0.00006 -0.00041 -0.00046 -0.04540 D13 -0.01746 0.00055 0.00006 -0.00048 -0.00042 -0.01788 D14 3.12597 0.00055 0.00005 -0.00056 -0.00050 3.12547 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-4.967237D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3703 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1988 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3964 -DE/DX = 0.0 ! ! R5 R(3,4) 1.318 -DE/DX = 0.0001 ! ! R6 R(3,12) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.146 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.6716 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1556 -DE/DX = 0.0 ! ! A5 A(2,3,4) 122.3824 -DE/DX = 0.0001 ! ! A6 A(2,3,12) 113.4005 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.1983 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 119.8467 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.7231 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.4301 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4202 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8216 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0322 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9746 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1655 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4041 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9365 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.4359 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.7511 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.4451 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 57.579 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -1.6328 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 119.171 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -122.8049 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 90.0001 -DE/DX = 0.0023 ! ! D10 D(1,2,3,12) -91.5135 -DE/DX = 0.0012 ! ! D11 D(2,3,4,5) 177.32 -DE/DX = -0.0006 ! ! D12 D(2,3,4,6) -2.5746 -DE/DX = -0.0006 ! ! D13 D(12,3,4,5) -1.0005 -DE/DX = 0.0005 ! ! D14 D(12,3,4,6) 179.1049 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03051450 RMS(Int)= 0.00975725 Iteration 2 RMS(Cart)= 0.00054604 RMS(Int)= 0.00974928 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00974928 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974928 Iteration 1 RMS(Cart)= 0.01081122 RMS(Int)= 0.00346225 Iteration 2 RMS(Cart)= 0.00383579 RMS(Int)= 0.00383798 Iteration 3 RMS(Cart)= 0.00136101 RMS(Int)= 0.00412606 Iteration 4 RMS(Cart)= 0.00048295 RMS(Int)= 0.00424322 Iteration 5 RMS(Cart)= 0.00017137 RMS(Int)= 0.00428648 Iteration 6 RMS(Cart)= 0.00006081 RMS(Int)= 0.00430203 Iteration 7 RMS(Cart)= 0.00002158 RMS(Int)= 0.00430757 Iteration 8 RMS(Cart)= 0.00000766 RMS(Int)= 0.00430954 Iteration 9 RMS(Cart)= 0.00000272 RMS(Int)= 0.00431024 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00431049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169118 -0.425131 -0.048266 2 8 0 0.175352 0.160932 1.141475 3 6 0 1.376257 -0.223215 1.741677 4 6 0 2.493610 0.458101 1.584182 5 1 0 3.384234 0.162834 2.121919 6 1 0 2.549356 1.316027 0.926575 7 6 0 -1.485840 0.118005 -0.531359 8 1 0 -1.736763 -0.338332 -1.485326 9 1 0 -2.266140 -0.096443 0.201428 10 1 0 -1.426620 1.202646 -0.637159 11 8 0 0.499215 -1.254470 -0.598704 12 1 0 1.276261 -1.080954 2.395781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370260 0.000000 3 C 2.373362 1.396418 0.000000 4 C 3.245782 2.378785 1.318132 0.000000 5 H 4.204963 3.355324 2.079806 1.081460 0.000000 6 H 3.372247 2.648834 2.099957 1.082401 1.858958 7 C 1.504039 2.357918 3.670793 4.519646 5.546127 8 H 2.128424 3.287177 4.485275 5.286987 6.283948 9 H 2.137261 2.628843 3.956702 4.987459 5.973462 10 H 2.139572 2.610560 3.943103 4.566936 5.642521 11 O 1.198938 2.266378 2.703715 3.416943 4.211161 12 H 2.914205 2.080280 1.083314 2.123516 2.462836 6 7 8 9 10 6 H 0.000000 7 C 4.454619 0.000000 8 H 5.188929 1.086857 0.000000 9 H 5.070494 1.091712 1.784346 0.000000 10 H 4.273933 1.091397 1.786111 1.759448 0.000000 11 O 3.624501 2.414263 2.573908 3.102970 3.122137 12 H 3.086236 4.199388 4.969185 4.281712 4.660378 11 12 11 O 0.000000 12 H 3.098524 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5586865 2.3620628 2.0526266 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5089209811 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.70D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.005176 -0.023696 -0.011635 Rot= 0.999968 0.006792 -0.001320 0.004102 Ang= 0.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568375816 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001008189 -0.000972136 0.001328827 2 8 0.001521950 0.002110525 -0.001907733 3 6 -0.000702210 -0.000753952 0.001346258 4 6 -0.000491008 0.000808280 0.000319827 5 1 0.000004248 -0.000204943 -0.000198896 6 1 -0.000053853 0.000026173 0.000009178 7 6 -0.000008450 -0.000011275 -0.000033647 8 1 0.000004886 0.000018978 0.000018492 9 1 0.000026092 0.000007659 -0.000018532 10 1 -0.000007445 -0.000040405 -0.000017391 11 8 0.000403052 -0.000051911 0.000221771 12 1 0.000310929 -0.000936992 -0.001068154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110525 RMS 0.000753295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002300656 RMS 0.000576491 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00647 0.01571 0.02288 0.03311 0.04228 Eigenvalues --- 0.04895 0.07327 0.07452 0.10158 0.13996 Eigenvalues --- 0.14418 0.15382 0.15880 0.16521 0.19681 Eigenvalues --- 0.22101 0.24355 0.27586 0.34498 0.34596 Eigenvalues --- 0.34831 0.35119 0.35427 0.35715 0.36087 Eigenvalues --- 0.36697 0.52373 0.63348 0.978201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.85206682D-04 EMin= 6.46661198D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01973258 RMS(Int)= 0.00037835 Iteration 2 RMS(Cart)= 0.00036585 RMS(Int)= 0.00012180 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012180 Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58942 -0.00071 0.00000 -0.00174 -0.00174 2.58768 R2 2.84222 -0.00000 0.00000 -0.00016 -0.00016 2.84206 R3 2.26566 0.00016 0.00000 0.00061 0.00061 2.26628 R4 2.63885 -0.00033 0.00000 0.00067 0.00067 2.63951 R5 2.49091 -0.00015 0.00000 -0.00028 -0.00028 2.49063 R6 2.04717 0.00007 0.00000 -0.00008 -0.00008 2.04708 R7 2.04366 -0.00004 0.00000 -0.00005 -0.00005 2.04362 R8 2.04544 0.00001 0.00000 -0.00004 -0.00004 2.04541 R9 2.05386 -0.00003 0.00000 -0.00006 -0.00006 2.05380 R10 2.06304 -0.00003 0.00000 -0.00011 -0.00011 2.06293 R11 2.06244 -0.00004 0.00000 -0.00010 -0.00010 2.06234 A1 1.92252 0.00043 0.00000 0.00198 0.00198 1.92450 A2 2.15837 -0.00070 0.00000 -0.00227 -0.00227 2.15610 A3 2.20228 0.00027 0.00000 0.00028 0.00028 2.20257 A4 2.06204 -0.00140 0.00000 -0.00807 -0.00807 2.05398 A5 2.13583 -0.00097 0.00000 -0.00592 -0.00637 2.12946 A6 1.98008 0.00053 0.00000 0.00484 0.00439 1.98447 A7 2.16475 0.00048 0.00000 0.00477 0.00432 2.16907 A8 2.09158 -0.00006 0.00000 0.00069 0.00069 2.09227 A9 2.12461 -0.00002 0.00000 -0.00147 -0.00147 2.12314 A10 2.06699 0.00008 0.00000 0.00077 0.00077 2.06776 A11 1.90966 0.00000 0.00000 0.00004 0.00004 1.90971 A12 1.91686 -0.00001 0.00000 0.00008 0.00008 1.91694 A13 1.92039 0.00002 0.00000 -0.00011 -0.00011 1.92028 A14 1.91949 0.00000 0.00000 0.00013 0.00013 1.91961 A15 1.92273 -0.00002 0.00000 -0.00027 -0.00027 1.92246 A16 1.87451 0.00000 0.00000 0.00014 0.00014 1.87465 D1 -3.14046 -0.00002 0.00000 0.00199 0.00199 -3.13847 D2 0.00753 -0.00004 0.00000 0.00173 0.00173 0.00926 D3 3.12015 -0.00001 0.00000 0.00270 0.00270 3.12285 D4 -1.05450 -0.00001 0.00000 0.00293 0.00293 -1.05157 D5 1.00540 -0.00000 0.00000 0.00308 0.00308 1.00848 D6 -0.02804 0.00001 0.00000 0.00295 0.00295 -0.02509 D7 2.08049 0.00001 0.00000 0.00318 0.00318 2.08367 D8 -2.14279 0.00002 0.00000 0.00333 0.00333 -2.13946 D9 1.67551 0.00172 0.00000 0.00000 0.00000 1.67552 D10 -1.53949 0.00230 0.00000 0.05392 0.05390 -1.48560 D11 3.06843 0.00056 0.00000 0.02530 0.02531 3.09374 D12 -0.07141 0.00035 0.00000 0.03018 0.03020 -0.04121 D13 0.00812 -0.00007 0.00000 -0.03433 -0.03435 -0.02623 D14 -3.13172 -0.00029 0.00000 -0.02945 -0.02946 3.12201 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.053613 0.001800 NO RMS Displacement 0.019827 0.001200 NO Predicted change in Energy=-9.321430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169578 -0.423701 -0.035536 2 8 0 0.171217 0.171282 1.149769 3 6 0 1.370948 -0.217917 1.749884 4 6 0 2.488245 0.460821 1.582413 5 1 0 3.387522 0.154013 2.098816 6 1 0 2.533301 1.330981 0.940275 7 6 0 -1.481359 0.118684 -0.532449 8 1 0 -1.729020 -0.348371 -1.482033 9 1 0 -2.266449 -0.083279 0.198682 10 1 0 -1.416893 1.201584 -0.651637 11 8 0 0.500117 -1.260642 -0.573372 12 1 0 1.281752 -1.103455 2.367411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369341 0.000000 3 C 2.367127 1.396770 0.000000 4 C 3.234836 2.374791 1.317985 0.000000 5 H 4.188338 3.353447 2.080062 1.081435 0.000000 6 H 3.366998 2.639741 2.098957 1.082382 1.859345 7 C 1.503953 2.358736 3.668515 4.510815 5.534511 8 H 2.128353 3.287449 4.480190 5.275504 6.265291 9 H 2.137197 2.628989 3.956641 4.981753 5.969439 10 H 2.139375 2.613175 3.943900 4.559585 5.634253 11 O 1.199262 2.264463 2.691308 3.400513 4.180782 12 H 2.888352 2.083481 1.083269 2.125749 2.467315 6 7 8 9 10 6 H 0.000000 7 C 4.444781 0.000000 8 H 5.182198 1.086823 0.000000 9 H 5.058428 1.091653 1.784350 0.000000 10 H 4.260864 1.091345 1.785872 1.759448 0.000000 11 O 3.625117 2.414635 2.574287 3.104213 3.121475 12 H 3.087001 4.187791 4.945009 4.281807 4.659457 11 12 11 O 0.000000 12 H 3.046943 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5556154 2.3730015 2.0619316 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7253503737 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000168 -0.001262 0.010116 Rot= 0.999993 0.003454 0.000601 0.001415 Ang= 0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568468235 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001014418 -0.001330712 0.000975304 2 8 0.001143182 0.002541696 -0.000536763 3 6 0.000190234 -0.002342897 -0.002106186 4 6 -0.000384675 0.001166633 0.001700901 5 1 -0.000006188 0.000008480 0.000013368 6 1 0.000001738 -0.000011304 -0.000009956 7 6 0.000021092 -0.000039341 0.000013046 8 1 0.000008106 0.000003076 -0.000000146 9 1 -0.000001412 0.000013852 -0.000000349 10 1 -0.000003089 0.000010268 -0.000005619 11 8 0.000037920 -0.000029644 -0.000019445 12 1 0.000007510 0.000009893 -0.000024156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541696 RMS 0.000852712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002853393 RMS 0.000555482 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.24D-05 DEPred=-9.32D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 4.2437D-01 2.4606D-01 Trust test= 9.91D-01 RLast= 8.20D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00646 0.01572 0.02286 0.03317 0.04256 Eigenvalues --- 0.04895 0.07325 0.07453 0.10165 0.13991 Eigenvalues --- 0.14421 0.15383 0.15881 0.16521 0.19703 Eigenvalues --- 0.22163 0.24377 0.27582 0.34498 0.34597 Eigenvalues --- 0.34832 0.35121 0.35429 0.35715 0.36087 Eigenvalues --- 0.36720 0.52342 0.63366 0.978251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.14960081D-07 EMin= 6.46168256D-03 Quartic linear search produced a step of -0.00491. Iteration 1 RMS(Cart)= 0.00041447 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58768 -0.00000 0.00001 -0.00007 -0.00006 2.58762 R2 2.84206 -0.00003 0.00000 -0.00009 -0.00009 2.84197 R3 2.26628 0.00005 -0.00000 0.00006 0.00006 2.26634 R4 2.63951 -0.00002 -0.00000 -0.00011 -0.00011 2.63940 R5 2.49063 0.00005 0.00000 0.00008 0.00008 2.49071 R6 2.04708 -0.00002 0.00000 -0.00005 -0.00005 2.04703 R7 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R8 2.04541 -0.00000 0.00000 -0.00001 -0.00001 2.04540 R9 2.05380 -0.00000 0.00000 -0.00001 -0.00001 2.05379 R10 2.06293 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R11 2.06234 0.00001 0.00000 0.00003 0.00003 2.06237 A1 1.92450 0.00002 -0.00001 0.00010 0.00009 1.92459 A2 2.15610 -0.00002 0.00001 -0.00011 -0.00010 2.15600 A3 2.20257 0.00000 -0.00000 0.00001 0.00001 2.20258 A4 2.05398 0.00004 0.00004 0.00007 0.00011 2.05409 A5 2.12946 0.00008 0.00003 0.00042 0.00046 2.12992 A6 1.98447 -0.00003 -0.00002 -0.00012 -0.00014 1.98434 A7 2.16907 -0.00007 -0.00002 -0.00030 -0.00032 2.16875 A8 2.09227 -0.00000 -0.00000 -0.00012 -0.00013 2.09214 A9 2.12314 -0.00000 0.00001 0.00013 0.00014 2.12328 A10 2.06776 0.00000 -0.00000 -0.00001 -0.00001 2.06774 A11 1.90971 -0.00001 -0.00000 -0.00003 -0.00003 1.90967 A12 1.91694 0.00001 -0.00000 0.00010 0.00010 1.91704 A13 1.92028 0.00000 0.00000 -0.00001 -0.00001 1.92027 A14 1.91961 0.00000 -0.00000 0.00005 0.00005 1.91967 A15 1.92246 -0.00000 0.00000 -0.00006 -0.00006 1.92240 A16 1.87465 -0.00001 -0.00000 -0.00006 -0.00006 1.87460 D1 -3.13847 0.00000 -0.00001 0.00006 0.00005 -3.13843 D2 0.00926 0.00000 -0.00001 -0.00004 -0.00005 0.00921 D3 3.12285 -0.00000 -0.00001 0.00043 0.00042 3.12327 D4 -1.05157 0.00001 -0.00001 0.00054 0.00053 -1.05105 D5 1.00848 0.00000 -0.00002 0.00053 0.00051 1.00899 D6 -0.02509 -0.00000 -0.00001 0.00053 0.00051 -0.02457 D7 2.08367 0.00001 -0.00002 0.00064 0.00062 2.08430 D8 -2.13946 0.00001 -0.00002 0.00063 0.00061 -2.13885 D9 1.67552 0.00285 -0.00000 0.00000 -0.00000 1.67552 D10 -1.48560 0.00157 -0.00026 0.00028 0.00002 -1.48558 D11 3.09374 -0.00072 -0.00012 -0.00028 -0.00041 3.09333 D12 -0.04121 -0.00072 -0.00015 -0.00030 -0.00045 -0.04166 D13 -0.02623 0.00070 0.00017 -0.00060 -0.00043 -0.02666 D14 3.12201 0.00070 0.00014 -0.00062 -0.00047 3.12154 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001271 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-5.792585D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3693 -DE/DX = 0.0 ! ! R2 R(1,7) 1.504 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1993 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3968 -DE/DX = 0.0 ! ! R5 R(3,4) 1.318 -DE/DX = 0.0001 ! ! R6 R(3,12) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0824 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.2657 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.5354 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1978 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.6842 -DE/DX = 0.0 ! ! A5 A(2,3,4) 122.0091 -DE/DX = 0.0001 ! ! A6 A(2,3,12) 113.702 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.2786 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 119.8784 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.6468 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.4737 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4181 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8325 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0238 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9857 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1487 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4096 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.8213 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.5307 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.9263 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.2508 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 57.7816 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -1.4373 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 119.3857 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -122.582 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 96.0 -DE/DX = 0.0029 ! ! D10 D(1,2,3,12) -85.1183 -DE/DX = 0.0016 ! ! D11 D(2,3,4,5) 177.258 -DE/DX = -0.0007 ! ! D12 D(2,3,4,6) -2.3614 -DE/DX = -0.0007 ! ! D13 D(12,3,4,5) -1.5027 -DE/DX = 0.0007 ! ! D14 D(12,3,4,6) 178.8779 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03044718 RMS(Int)= 0.00975388 Iteration 2 RMS(Cart)= 0.00054846 RMS(Int)= 0.00974589 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00974589 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974589 Iteration 1 RMS(Cart)= 0.01077413 RMS(Int)= 0.00345887 Iteration 2 RMS(Cart)= 0.00381953 RMS(Int)= 0.00383414 Iteration 3 RMS(Cart)= 0.00135436 RMS(Int)= 0.00412169 Iteration 4 RMS(Cart)= 0.00048030 RMS(Int)= 0.00423856 Iteration 5 RMS(Cart)= 0.00017034 RMS(Int)= 0.00428168 Iteration 6 RMS(Cart)= 0.00006041 RMS(Int)= 0.00429717 Iteration 7 RMS(Cart)= 0.00002143 RMS(Int)= 0.00430269 Iteration 8 RMS(Cart)= 0.00000760 RMS(Int)= 0.00430465 Iteration 9 RMS(Cart)= 0.00000269 RMS(Int)= 0.00430535 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00430560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182843 -0.442978 -0.041408 2 8 0 0.192118 0.175318 1.121455 3 6 0 1.390680 -0.228594 1.714008 4 6 0 2.497178 0.479444 1.605376 5 1 0 3.388238 0.170854 2.134814 6 1 0 2.541172 1.375396 0.999573 7 6 0 -1.487781 0.119889 -0.533427 8 1 0 -1.762680 -0.366906 -1.465479 9 1 0 -2.266162 -0.040452 0.215067 10 1 0 -1.396921 1.196976 -0.684413 11 8 0 0.456370 -1.311862 -0.565699 12 1 0 1.300434 -1.127085 2.312355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369357 0.000000 3 C 2.367155 1.396716 0.000000 4 C 3.277998 2.374863 1.318126 0.000000 5 H 4.226743 3.352924 2.080114 1.081444 0.000000 6 H 3.436624 2.640662 2.099246 1.082433 1.859359 7 C 1.503916 2.358764 3.668507 4.536921 5.558567 8 H 2.128297 3.287472 4.480173 5.319102 6.307397 9 H 2.137293 2.628923 3.956604 4.989254 5.975142 10 H 2.139367 2.613425 3.944033 4.574056 5.647895 11 O 1.199348 2.264515 2.691369 3.476671 4.252890 12 H 2.865016 2.083953 1.083258 2.124371 2.464770 6 7 8 9 10 6 H 0.000000 7 C 4.489861 0.000000 8 H 5.256923 1.086858 0.000000 9 H 5.072528 1.091709 1.784460 0.000000 10 H 4.286750 1.091407 1.785938 1.759508 0.000000 11 O 3.744040 2.414680 2.574244 3.104555 3.121387 12 H 3.086298 4.174633 4.922659 4.277850 4.653773 11 12 11 O 0.000000 12 H 3.004960 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6191370 2.3459782 2.0362666 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3857825944 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.63D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.004707 -0.022389 -0.012155 Rot= 0.999968 0.006709 -0.001294 0.004098 Ang= 0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568884588 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001223704 -0.001167857 0.001496340 2 8 0.001935210 0.002425263 -0.001980437 3 6 -0.000819499 -0.001162336 0.000993333 4 6 -0.000554369 0.001026790 0.000702882 5 1 0.000001648 -0.000202017 -0.000224597 6 1 -0.000037742 0.000013698 0.000022323 7 6 -0.000000613 -0.000045782 -0.000017757 8 1 0.000006073 0.000021069 0.000019143 9 1 0.000021972 0.000012703 -0.000018641 10 1 -0.000002575 -0.000036021 -0.000013831 11 8 0.000363303 -0.000056931 0.000171837 12 1 0.000310294 -0.000828578 -0.001150596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425263 RMS 0.000847955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002607069 RMS 0.000625136 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00646 0.01572 0.02286 0.03317 0.04255 Eigenvalues --- 0.04895 0.07325 0.07453 0.10158 0.13992 Eigenvalues --- 0.14414 0.15387 0.15881 0.16521 0.19703 Eigenvalues --- 0.22164 0.24373 0.27581 0.34497 0.34597 Eigenvalues --- 0.34832 0.35121 0.35429 0.35715 0.36087 Eigenvalues --- 0.36720 0.52341 0.63366 0.978251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.78074240D-04 EMin= 6.46192139D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01845380 RMS(Int)= 0.00035404 Iteration 2 RMS(Cart)= 0.00033700 RMS(Int)= 0.00011957 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011957 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58771 -0.00059 0.00000 -0.00151 -0.00151 2.58620 R2 2.84199 -0.00003 0.00000 -0.00022 -0.00022 2.84177 R3 2.26644 0.00016 0.00000 0.00059 0.00059 2.26703 R4 2.63941 -0.00046 0.00000 0.00007 0.00007 2.63948 R5 2.49090 -0.00009 0.00000 -0.00008 -0.00008 2.49082 R6 2.04706 0.00003 0.00000 -0.00022 -0.00022 2.04684 R7 2.04363 -0.00005 0.00000 -0.00007 -0.00007 2.04356 R8 2.04550 -0.00000 0.00000 -0.00009 -0.00009 2.04541 R9 2.05386 -0.00003 0.00000 -0.00007 -0.00007 2.05380 R10 2.06303 -0.00003 0.00000 -0.00012 -0.00012 2.06291 R11 2.06246 -0.00003 0.00000 -0.00008 -0.00008 2.06238 A1 1.92456 0.00038 0.00000 0.00181 0.00181 1.92637 A2 2.15604 -0.00061 0.00000 -0.00210 -0.00210 2.15394 A3 2.20257 0.00023 0.00000 0.00029 0.00029 2.20286 A4 2.05406 -0.00119 0.00000 -0.00708 -0.00708 2.04698 A5 2.12946 -0.00089 0.00000 -0.00516 -0.00560 2.12386 A6 1.98527 0.00046 0.00000 0.00396 0.00352 1.98879 A7 2.16638 0.00045 0.00000 0.00452 0.00407 2.17045 A8 2.09213 -0.00008 0.00000 0.00035 0.00034 2.09248 A9 2.12334 0.00001 0.00000 -0.00107 -0.00107 2.12227 A10 2.06769 0.00007 0.00000 0.00070 0.00070 2.06838 A11 1.90964 0.00001 0.00000 0.00006 0.00006 1.90970 A12 1.91706 0.00000 0.00000 0.00014 0.00014 1.91720 A13 1.92025 0.00000 0.00000 -0.00024 -0.00024 1.92001 A14 1.91967 0.00000 0.00000 0.00019 0.00019 1.91986 A15 1.92243 -0.00001 0.00000 -0.00031 -0.00031 1.92213 A16 1.87460 -0.00000 0.00000 0.00015 0.00015 1.87475 D1 -3.13843 -0.00004 0.00000 0.00048 0.00048 -3.13794 D2 0.00921 -0.00006 0.00000 0.00015 0.00015 0.00937 D3 3.12327 -0.00001 0.00000 0.00276 0.00276 3.12603 D4 -1.05105 -0.00000 0.00000 0.00311 0.00311 -1.04794 D5 1.00899 0.00000 0.00000 0.00325 0.00325 1.01224 D6 -0.02457 0.00001 0.00000 0.00309 0.00309 -0.02149 D7 2.08429 0.00002 0.00000 0.00344 0.00344 2.08773 D8 -2.13885 0.00002 0.00000 0.00358 0.00358 -2.13528 D9 1.78023 0.00227 0.00000 0.00000 0.00000 1.78024 D10 -1.42795 0.00261 0.00000 0.05330 0.05327 -1.37468 D11 3.06730 0.00044 0.00000 0.02497 0.02499 3.09229 D12 -0.06769 0.00021 0.00000 0.02940 0.02942 -0.03827 D13 -0.00064 0.00007 0.00000 -0.03389 -0.03391 -0.03455 D14 -3.13563 -0.00015 0.00000 -0.02947 -0.02948 3.11807 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.055725 0.001800 NO RMS Displacement 0.018525 0.001200 NO Predicted change in Energy=-8.957097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183233 -0.441132 -0.029882 2 8 0 0.188791 0.185668 1.128422 3 6 0 1.385216 -0.223279 1.721931 4 6 0 2.492717 0.481718 1.604588 5 1 0 3.391524 0.162092 2.113927 6 1 0 2.528044 1.388250 1.014238 7 6 0 -1.484020 0.120046 -0.534309 8 1 0 -1.756541 -0.376957 -1.461618 9 1 0 -2.266161 -0.028307 0.212644 10 1 0 -1.388499 1.194798 -0.698209 11 8 0 0.457231 -1.316541 -0.542376 12 1 0 1.304735 -1.146356 2.282866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368556 0.000000 3 C 2.361427 1.396754 0.000000 4 C 3.268616 2.371172 1.318086 0.000000 5 H 4.211731 3.351011 2.080251 1.081407 0.000000 6 H 3.433343 2.632745 2.098550 1.082387 1.859671 7 C 1.503800 2.359508 3.666197 4.529915 5.548500 8 H 2.128212 3.287730 4.475403 5.309909 6.291078 9 H 2.137249 2.628920 3.955820 4.984431 5.971643 10 H 2.139064 2.615868 3.944808 4.568938 5.641206 11 O 1.199660 2.262798 2.680198 3.462137 4.225207 12 H 2.839048 2.086231 1.083142 2.126497 2.468859 6 7 8 9 10 6 H 0.000000 7 C 4.483637 0.000000 8 H 5.253902 1.086822 0.000000 9 H 5.062962 1.091646 1.784495 0.000000 10 H 4.278926 1.091366 1.785683 1.759525 0.000000 11 O 3.745291 2.415016 2.574609 3.105876 3.120549 12 H 3.087091 4.161419 4.897402 4.276348 4.649873 11 12 11 O 0.000000 12 H 2.954525 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6192321 2.3559464 2.0439439 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5851732559 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000012 -0.000651 0.009212 Rot= 0.999994 0.003197 0.000588 0.001305 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568973287 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001217599 -0.001491407 0.001198538 2 8 0.001390641 0.002779898 -0.000701807 3 6 0.000261517 -0.002491942 -0.002520807 4 6 -0.000499393 0.001242373 0.002061669 5 1 -0.000007055 0.000006645 0.000011258 6 1 0.000000151 -0.000010668 -0.000009698 7 6 0.000032388 -0.000050706 0.000017685 8 1 0.000008436 0.000003107 0.000000546 9 1 -0.000002817 0.000018592 -0.000000626 10 1 -0.000005277 0.000012986 -0.000005550 11 8 0.000023662 -0.000031410 -0.000029273 12 1 0.000015348 0.000012532 -0.000021934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779898 RMS 0.000971566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003357209 RMS 0.000653557 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.87D-05 DEPred=-8.96D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 8.08D-02 DXNew= 4.2437D-01 2.4246D-01 Trust test= 9.90D-01 RLast= 8.08D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00646 0.01572 0.02281 0.03324 0.04281 Eigenvalues --- 0.04895 0.07323 0.07454 0.10166 0.13989 Eigenvalues --- 0.14416 0.15385 0.15880 0.16521 0.19720 Eigenvalues --- 0.22221 0.24454 0.27575 0.34499 0.34599 Eigenvalues --- 0.34836 0.35133 0.35433 0.35715 0.36087 Eigenvalues --- 0.36761 0.52341 0.63382 0.978301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.56471106D-07 EMin= 6.45627780D-03 Quartic linear search produced a step of -0.00650. Iteration 1 RMS(Cart)= 0.00046819 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58620 0.00002 0.00001 -0.00004 -0.00003 2.58617 R2 2.84177 -0.00004 0.00000 -0.00010 -0.00009 2.84168 R3 2.26703 0.00005 -0.00000 0.00005 0.00004 2.26707 R4 2.63948 -0.00004 -0.00000 -0.00019 -0.00019 2.63929 R5 2.49082 0.00005 0.00000 0.00008 0.00008 2.49090 R6 2.04684 -0.00002 0.00000 -0.00005 -0.00005 2.04679 R7 2.04356 -0.00000 0.00000 0.00000 0.00000 2.04357 R8 2.04541 -0.00000 0.00000 -0.00001 -0.00001 2.04541 R9 2.05380 -0.00000 0.00000 -0.00001 -0.00001 2.05379 R10 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R11 2.06238 0.00001 0.00000 0.00003 0.00003 2.06241 A1 1.92637 0.00000 -0.00001 0.00005 0.00004 1.92641 A2 2.15394 0.00001 0.00001 -0.00005 -0.00004 2.15391 A3 2.20286 -0.00001 -0.00000 -0.00000 -0.00000 2.20286 A4 2.04698 0.00010 0.00005 0.00031 0.00036 2.04734 A5 2.12386 0.00009 0.00004 0.00044 0.00048 2.12434 A6 1.98879 -0.00003 -0.00002 -0.00006 -0.00008 1.98870 A7 2.17045 -0.00008 -0.00003 -0.00037 -0.00040 2.17006 A8 2.09248 -0.00000 -0.00000 -0.00013 -0.00013 2.09235 A9 2.12227 -0.00000 0.00001 0.00016 0.00016 2.12244 A10 2.06838 0.00000 -0.00000 -0.00003 -0.00003 2.06835 A11 1.90970 -0.00001 -0.00000 -0.00003 -0.00003 1.90966 A12 1.91720 0.00002 -0.00000 0.00011 0.00011 1.91731 A13 1.92001 0.00001 0.00000 -0.00000 -0.00000 1.92001 A14 1.91986 0.00000 -0.00000 0.00005 0.00005 1.91991 A15 1.92213 -0.00000 0.00000 -0.00005 -0.00005 1.92208 A16 1.87475 -0.00001 -0.00000 -0.00007 -0.00007 1.87468 D1 -3.13794 0.00000 -0.00000 0.00010 0.00009 -3.13785 D2 0.00937 0.00000 -0.00000 0.00001 0.00001 0.00938 D3 3.12603 -0.00000 -0.00002 0.00045 0.00044 3.12646 D4 -1.04794 0.00001 -0.00002 0.00057 0.00055 -1.04739 D5 1.01224 0.00000 -0.00002 0.00055 0.00052 1.01276 D6 -0.02149 -0.00000 -0.00002 0.00055 0.00053 -0.02096 D7 2.08773 0.00001 -0.00002 0.00066 0.00064 2.08837 D8 -2.13528 0.00001 -0.00002 0.00064 0.00061 -2.13466 D9 1.78024 0.00336 -0.00000 0.00000 -0.00000 1.78024 D10 -1.37468 0.00185 -0.00035 0.00039 0.00004 -1.37464 D11 3.09229 -0.00085 -0.00016 -0.00020 -0.00036 3.09193 D12 -0.03827 -0.00085 -0.00019 -0.00021 -0.00040 -0.03867 D13 -0.03455 0.00082 0.00022 -0.00063 -0.00041 -0.03497 D14 3.11807 0.00082 0.00019 -0.00064 -0.00045 3.11762 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-7.898324D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3686 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5038 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3968 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3181 -DE/DX = 0.0001 ! ! R6 R(3,12) 1.0831 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0824 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.3728 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.4118 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2145 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.2834 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 121.6882 -DE/DX = 0.0001 ! ! A6 A(2,3,12) 113.9492 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.3578 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 119.8902 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.5972 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5097 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4176 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8477 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0084 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9997 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1298 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4154 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.791 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.5367 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.108 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.0425 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 57.9968 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -1.231 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 119.6184 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -122.3423 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 102.0 -DE/DX = 0.0034 ! ! D10 D(1,2,3,12) -78.7633 -DE/DX = 0.0018 ! ! D11 D(2,3,4,5) 177.1752 -DE/DX = -0.0008 ! ! D12 D(2,3,4,6) -2.1929 -DE/DX = -0.0008 ! ! D13 D(12,3,4,5) -1.9797 -DE/DX = 0.0008 ! ! D14 D(12,3,4,6) 178.6522 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03034576 RMS(Int)= 0.00975139 Iteration 2 RMS(Cart)= 0.00055234 RMS(Int)= 0.00974339 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00974339 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974339 Iteration 1 RMS(Cart)= 0.01072790 RMS(Int)= 0.00345650 Iteration 2 RMS(Cart)= 0.00380087 RMS(Int)= 0.00383147 Iteration 3 RMS(Cart)= 0.00134714 RMS(Int)= 0.00411864 Iteration 4 RMS(Cart)= 0.00047755 RMS(Int)= 0.00423531 Iteration 5 RMS(Cart)= 0.00016930 RMS(Int)= 0.00427834 Iteration 6 RMS(Cart)= 0.00006002 RMS(Int)= 0.00429379 Iteration 7 RMS(Cart)= 0.00002128 RMS(Int)= 0.00429930 Iteration 8 RMS(Cart)= 0.00000754 RMS(Int)= 0.00430125 Iteration 9 RMS(Cart)= 0.00000267 RMS(Int)= 0.00430195 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00430219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196232 -0.459215 -0.035614 2 8 0 0.210577 0.190083 1.098388 3 6 0 1.405888 -0.232207 1.684531 4 6 0 2.501205 0.499098 1.627963 5 1 0 3.391301 0.177628 2.151266 6 1 0 2.534688 1.428831 1.074659 7 6 0 -1.490582 0.120774 -0.535173 8 1 0 -1.791007 -0.395241 -1.443321 9 1 0 -2.263754 0.014105 0.228136 10 1 0 -1.370544 1.187652 -0.731585 11 8 0 0.413481 -1.364802 -0.533135 12 1 0 1.324782 -1.166706 2.226108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368591 0.000000 3 C 2.361613 1.396660 0.000000 4 C 3.310893 2.371268 1.318229 0.000000 5 H 4.249518 3.350479 2.080306 1.081416 0.000000 6 H 3.500764 2.633733 2.098853 1.082437 1.859671 7 C 1.503758 2.359506 3.666226 4.555946 5.572519 8 H 2.128154 3.287739 4.475507 5.353102 6.332894 9 H 2.137344 2.628806 3.955758 4.989946 5.975350 10 H 2.139055 2.616083 3.944894 4.586067 5.657398 11 O 1.199736 2.262898 2.680612 3.535966 4.295638 12 H 2.815921 2.086644 1.083131 2.125242 2.466442 6 7 8 9 10 6 H 0.000000 7 C 4.528286 0.000000 8 H 5.327203 1.086858 0.000000 9 H 5.073765 1.091702 1.784607 0.000000 10 H 4.309469 1.091428 1.785751 1.759574 0.000000 11 O 3.858615 2.415036 2.574539 3.106204 3.120441 12 H 3.086506 4.148319 4.875244 4.273616 4.642816 11 12 11 O 0.000000 12 H 2.912581 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6916861 2.3316274 2.0168275 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2656638921 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.58D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.004148 -0.021159 -0.012588 Rot= 0.999969 0.006659 -0.001253 0.004102 Ang= 0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569464585 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001399099 -0.001305966 0.001615676 2 8 0.002311302 0.002564918 -0.002046055 3 6 -0.000926260 -0.001392647 0.000721328 4 6 -0.000614634 0.001160022 0.001043040 5 1 0.000003390 -0.000199013 -0.000258348 6 1 -0.000024415 0.000002995 0.000027102 7 6 0.000004783 -0.000075599 0.000000785 8 1 0.000007359 0.000022482 0.000020143 9 1 0.000018230 0.000017766 -0.000018839 10 1 0.000001510 -0.000031430 -0.000009519 11 8 0.000309762 -0.000050584 0.000120055 12 1 0.000308071 -0.000712944 -0.001215366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564918 RMS 0.000925256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002834851 RMS 0.000667931 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00646 0.01572 0.02281 0.03324 0.04279 Eigenvalues --- 0.04895 0.07322 0.07454 0.10160 0.13989 Eigenvalues --- 0.14410 0.15390 0.15881 0.16521 0.19721 Eigenvalues --- 0.22221 0.24451 0.27575 0.34498 0.34599 Eigenvalues --- 0.34836 0.35133 0.35433 0.35715 0.36087 Eigenvalues --- 0.36761 0.52339 0.63382 0.978301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.70210913D-04 EMin= 6.45654866D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01699197 RMS(Int)= 0.00032361 Iteration 2 RMS(Cart)= 0.00030603 RMS(Int)= 0.00011632 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011632 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58626 -0.00044 0.00000 -0.00119 -0.00119 2.58508 R2 2.84169 -0.00005 0.00000 -0.00026 -0.00026 2.84143 R3 2.26717 0.00015 0.00000 0.00052 0.00052 2.26769 R4 2.63930 -0.00059 0.00000 -0.00059 -0.00059 2.63871 R5 2.49109 -0.00003 0.00000 0.00012 0.00012 2.49121 R6 2.04682 -0.00002 0.00000 -0.00035 -0.00035 2.04647 R7 2.04358 -0.00006 0.00000 -0.00010 -0.00010 2.04348 R8 2.04551 -0.00001 0.00000 -0.00012 -0.00012 2.04539 R9 2.05386 -0.00003 0.00000 -0.00007 -0.00007 2.05379 R10 2.06302 -0.00003 0.00000 -0.00013 -0.00013 2.06289 R11 2.06250 -0.00003 0.00000 -0.00006 -0.00006 2.06244 A1 1.92638 0.00031 0.00000 0.00151 0.00151 1.92789 A2 2.15395 -0.00049 0.00000 -0.00180 -0.00180 2.15215 A3 2.20285 0.00018 0.00000 0.00029 0.00029 2.20314 A4 2.04731 -0.00093 0.00000 -0.00567 -0.00567 2.04164 A5 2.12394 -0.00082 0.00000 -0.00444 -0.00487 2.11907 A6 1.98955 0.00039 0.00000 0.00311 0.00268 1.99223 A7 2.16797 0.00044 0.00000 0.00431 0.00388 2.17185 A8 2.09234 -0.00009 0.00000 0.00009 0.00009 2.09243 A9 2.12250 0.00003 0.00000 -0.00075 -0.00075 2.12175 A10 2.06829 0.00006 0.00000 0.00063 0.00062 2.06892 A11 1.90963 0.00001 0.00000 0.00008 0.00008 1.90971 A12 1.91733 0.00001 0.00000 0.00019 0.00019 1.91752 A13 1.91998 -0.00001 0.00000 -0.00035 -0.00035 1.91964 A14 1.91992 0.00000 0.00000 0.00024 0.00024 1.92015 A15 1.92211 -0.00001 0.00000 -0.00032 -0.00032 1.92178 A16 1.87468 -0.00000 0.00000 0.00016 0.00016 1.87484 D1 -3.13785 -0.00006 0.00000 -0.00122 -0.00122 -3.13907 D2 0.00938 -0.00007 0.00000 -0.00164 -0.00164 0.00774 D3 3.12646 -0.00001 0.00000 0.00271 0.00271 3.12917 D4 -1.04739 0.00001 0.00000 0.00317 0.00317 -1.04422 D5 1.01276 0.00001 0.00000 0.00328 0.00328 1.01603 D6 -0.02096 0.00000 0.00000 0.00314 0.00314 -0.01782 D7 2.08837 0.00002 0.00000 0.00360 0.00360 2.09197 D8 -2.13467 0.00002 0.00000 0.00371 0.00371 -2.13096 D9 1.88495 0.00269 0.00000 0.00000 0.00000 1.88496 D10 -1.31705 0.00283 0.00000 0.05246 0.05243 -1.26462 D11 3.06589 0.00035 0.00000 0.02484 0.02485 3.09075 D12 -0.06471 0.00010 0.00000 0.02847 0.02849 -0.03622 D13 -0.00894 0.00020 0.00000 -0.03305 -0.03307 -0.04201 D14 -3.13954 -0.00005 0.00000 -0.02941 -0.02943 3.11421 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.056039 0.001800 NO RMS Displacement 0.017041 0.001200 NO Predicted change in Energy=-8.555287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196488 -0.457253 -0.025609 2 8 0 0.208255 0.200108 1.103720 3 6 0 1.400314 -0.226880 1.692327 4 6 0 2.497553 0.501032 1.628254 5 1 0 3.394548 0.169215 2.132875 6 1 0 2.524262 1.439556 1.089745 7 6 0 -1.487518 0.120478 -0.535855 8 1 0 -1.786572 -0.405019 -1.438959 9 1 0 -2.263358 0.025220 0.226159 10 1 0 -1.363370 1.184521 -0.744524 11 8 0 0.414199 -1.368382 -0.512364 12 1 0 1.327976 -1.182597 2.196453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367964 0.000000 3 C 2.356725 1.396346 0.000000 4 C 3.303246 2.367822 1.318292 0.000000 5 H 4.236397 3.348519 2.080371 1.081363 0.000000 6 H 3.499196 2.626845 2.098421 1.082374 1.859916 7 C 1.503622 2.360125 3.664018 4.550712 5.564087 8 H 2.128063 3.287967 4.471345 5.346256 6.319157 9 H 2.137316 2.628606 3.954200 4.985835 5.972286 10 H 2.138662 2.618221 3.945662 4.583008 5.652262 11 O 1.200011 2.261482 2.671350 3.523822 4.271297 12 H 2.790641 2.087992 1.082945 2.127291 2.470254 6 7 8 9 10 6 H 0.000000 7 C 4.525142 0.000000 8 H 5.327296 1.086820 0.000000 9 H 5.066303 1.091635 1.784671 0.000000 10 H 4.306189 1.091396 1.785491 1.759598 0.000000 11 O 3.860522 2.415323 2.574887 3.107548 3.119450 12 H 3.087327 4.134068 4.849872 4.270663 4.636371 11 12 11 O 0.000000 12 H 2.864820 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6943649 2.3402747 2.0228160 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4424676970 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000220 -0.000217 0.008084 Rot= 0.999995 0.002908 0.000581 0.001182 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569549250 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001372461 -0.001568310 0.001392466 2 8 0.001571128 0.002860761 -0.000860859 3 6 0.000348396 -0.002481487 -0.002836592 4 6 -0.000608668 0.001235669 0.002343824 5 1 -0.000008480 0.000005098 0.000009503 6 1 -0.000001653 -0.000010859 -0.000009818 7 6 0.000043623 -0.000060342 0.000021212 8 1 0.000008531 0.000003109 0.000001283 9 1 -0.000004010 0.000022415 -0.000000802 10 1 -0.000007828 0.000015690 -0.000005140 11 8 0.000007638 -0.000032912 -0.000039298 12 1 0.000023784 0.000011167 -0.000015779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860761 RMS 0.001046196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003723999 RMS 0.000725126 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.47D-05 DEPred=-8.56D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 7.93D-02 DXNew= 4.2437D-01 2.3800D-01 Trust test= 9.90D-01 RLast= 7.93D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.01572 0.02275 0.03330 0.04303 Eigenvalues --- 0.04894 0.07320 0.07456 0.10168 0.13989 Eigenvalues --- 0.14411 0.15385 0.15880 0.16522 0.19732 Eigenvalues --- 0.22269 0.24572 0.27568 0.34499 0.34602 Eigenvalues --- 0.34842 0.35146 0.35439 0.35716 0.36087 Eigenvalues --- 0.36801 0.52376 0.63395 0.978331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.24572692D-07 EMin= 6.45054163D-03 Quartic linear search produced a step of -0.00760. Iteration 1 RMS(Cart)= 0.00053097 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58508 0.00004 0.00001 -0.00001 -0.00000 2.58507 R2 2.84143 -0.00005 0.00000 -0.00010 -0.00010 2.84133 R3 2.26769 0.00004 -0.00000 0.00003 0.00003 2.26772 R4 2.63871 -0.00004 0.00000 -0.00025 -0.00024 2.63847 R5 2.49121 0.00005 -0.00000 0.00007 0.00007 2.49128 R6 2.04647 -0.00002 0.00000 -0.00004 -0.00003 2.04644 R7 2.04348 -0.00000 0.00000 0.00000 0.00000 2.04348 R8 2.04539 -0.00000 0.00000 -0.00001 -0.00001 2.04538 R9 2.05379 -0.00001 0.00000 -0.00001 -0.00001 2.05378 R10 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R11 2.06244 0.00002 0.00000 0.00003 0.00003 2.06247 A1 1.92789 -0.00001 -0.00001 -0.00000 -0.00002 1.92787 A2 2.15215 0.00003 0.00001 0.00003 0.00004 2.15219 A3 2.20314 -0.00002 -0.00000 -0.00002 -0.00002 2.20311 A4 2.04164 0.00017 0.00004 0.00053 0.00057 2.04221 A5 2.11907 0.00009 0.00004 0.00044 0.00048 2.11955 A6 1.99223 -0.00002 -0.00002 0.00000 -0.00002 1.99221 A7 2.17185 -0.00008 -0.00003 -0.00044 -0.00047 2.17139 A8 2.09243 -0.00000 -0.00000 -0.00013 -0.00013 2.09231 A9 2.12175 -0.00000 0.00001 0.00017 0.00018 2.12192 A10 2.06892 0.00001 -0.00000 -0.00004 -0.00005 2.06887 A11 1.90971 -0.00001 -0.00000 -0.00003 -0.00003 1.90968 A12 1.91752 0.00002 -0.00000 0.00011 0.00011 1.91764 A13 1.91964 0.00001 0.00000 0.00001 0.00001 1.91965 A14 1.92015 0.00000 -0.00000 0.00005 0.00005 1.92020 A15 1.92178 -0.00000 0.00000 -0.00005 -0.00004 1.92174 A16 1.87484 -0.00002 -0.00000 -0.00009 -0.00009 1.87475 D1 -3.13907 0.00001 0.00001 0.00015 0.00016 -3.13891 D2 0.00774 0.00001 0.00001 0.00008 0.00009 0.00782 D3 3.12917 -0.00000 -0.00002 0.00046 0.00044 3.12961 D4 -1.04422 0.00001 -0.00002 0.00057 0.00055 -1.04367 D5 1.01603 0.00000 -0.00002 0.00053 0.00051 1.01654 D6 -0.01782 -0.00000 -0.00002 0.00054 0.00052 -0.01731 D7 2.09197 0.00001 -0.00003 0.00065 0.00063 2.09260 D8 -2.13096 0.00001 -0.00003 0.00061 0.00059 -2.13037 D9 1.88496 0.00372 -0.00000 0.00000 -0.00000 1.88496 D10 -1.26462 0.00205 -0.00040 0.00044 0.00005 -1.26458 D11 3.09075 -0.00094 -0.00019 -0.00015 -0.00033 3.09041 D12 -0.03622 -0.00094 -0.00022 -0.00016 -0.00038 -0.03659 D13 -0.04201 0.00091 0.00025 -0.00064 -0.00039 -0.04240 D14 3.11421 0.00091 0.00022 -0.00065 -0.00043 3.11378 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-1.128298D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.368 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5036 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3183 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0829 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0824 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.4599 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.309 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2304 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.9776 -DE/DX = 0.0002 ! ! A5 A(2,3,4) 121.4139 -DE/DX = 0.0001 ! ! A6 A(2,3,12) 114.1463 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.438 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 119.8876 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.5672 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5401 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4182 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.866 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9871 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0167 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1101 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4205 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.8553 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.4433 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.2882 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.8295 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.2143 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -1.0212 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 119.8611 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -122.095 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 108.0001 -DE/DX = 0.0037 ! ! D10 D(1,2,3,12) -72.4576 -DE/DX = 0.0021 ! ! D11 D(2,3,4,5) 177.0867 -DE/DX = -0.0009 ! ! D12 D(2,3,4,6) -2.0751 -DE/DX = -0.0009 ! ! D13 D(12,3,4,5) -2.407 -DE/DX = 0.0009 ! ! D14 D(12,3,4,6) 178.4312 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03021290 RMS(Int)= 0.00974988 Iteration 2 RMS(Cart)= 0.00055743 RMS(Int)= 0.00974189 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00974189 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974189 Iteration 1 RMS(Cart)= 0.01067370 RMS(Int)= 0.00345516 Iteration 2 RMS(Cart)= 0.00378027 RMS(Int)= 0.00382996 Iteration 3 RMS(Cart)= 0.00133952 RMS(Int)= 0.00411693 Iteration 4 RMS(Cart)= 0.00047475 RMS(Int)= 0.00423349 Iteration 5 RMS(Cart)= 0.00016827 RMS(Int)= 0.00427647 Iteration 6 RMS(Cart)= 0.00005965 RMS(Int)= 0.00429191 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00429740 Iteration 8 RMS(Cart)= 0.00000749 RMS(Int)= 0.00429935 Iteration 9 RMS(Cart)= 0.00000266 RMS(Int)= 0.00430005 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00430029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209090 -0.474164 -0.031082 2 8 0 0.230812 0.204788 1.072085 3 6 0 1.421880 -0.234154 1.653567 4 6 0 2.505331 0.517113 1.651822 5 1 0 3.393153 0.183368 2.171199 6 1 0 2.529222 1.476318 1.150832 7 6 0 -1.494079 0.120847 -0.536558 8 1 0 -1.821473 -0.422823 -1.418881 9 1 0 -2.258863 0.067233 0.240631 10 1 0 -1.347359 1.175031 -0.778321 11 8 0 0.370756 -1.413722 -0.501390 12 1 0 1.349516 -1.199835 2.138318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368015 0.000000 3 C 2.357056 1.396222 0.000000 4 C 3.344081 2.367927 1.318435 0.000000 5 H 4.273002 3.347971 2.080429 1.081372 0.000000 6 H 3.563657 2.627865 2.098729 1.082422 1.859905 7 C 1.503576 2.360090 3.664081 4.576168 5.587566 8 H 2.128004 3.287959 4.471563 5.388314 6.359911 9 H 2.137407 2.628444 3.954124 4.989128 5.973765 10 H 2.138660 2.618396 3.945703 4.602355 5.670584 11 O 1.200076 2.261633 2.672094 3.594559 4.339161 12 H 2.768059 2.088377 1.082940 2.126146 2.467951 6 7 8 9 10 6 H 0.000000 7 C 4.568538 0.000000 8 H 5.398028 1.086857 0.000000 9 H 5.073435 1.091692 1.784782 0.000000 10 H 4.340540 1.091458 1.785564 1.759637 0.000000 11 O 3.967511 2.415315 2.574789 3.107849 3.119336 12 H 3.086848 4.121310 4.828311 4.269318 4.628165 11 12 11 O 0.000000 12 H 2.823434 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7742603 2.3183941 1.9951958 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1454843850 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.52D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.003520 -0.020003 -0.012933 Rot= 0.999969 0.006636 -0.001201 0.004112 Ang= 0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.570091497 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001517496 -0.001375508 0.001678964 2 8 0.002614535 0.002531851 -0.002100529 3 6 -0.001010978 -0.001450503 0.000560258 4 6 -0.000668977 0.001205213 0.001304876 5 1 0.000010100 -0.000195873 -0.000297787 6 1 -0.000011775 -0.000001575 0.000030320 7 6 0.000009306 -0.000097603 0.000019300 8 1 0.000008379 0.000023445 0.000021272 9 1 0.000014576 0.000021427 -0.000019188 10 1 0.000004402 -0.000026808 -0.000005052 11 8 0.000241258 -0.000038753 0.000066842 12 1 0.000306670 -0.000595315 -0.001259276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614535 RMS 0.000971170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002973015 RMS 0.000694816 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00645 0.01572 0.02275 0.03330 0.04302 Eigenvalues --- 0.04894 0.07320 0.07456 0.10161 0.13989 Eigenvalues --- 0.14406 0.15391 0.15880 0.16521 0.19734 Eigenvalues --- 0.22270 0.24569 0.27568 0.34499 0.34602 Eigenvalues --- 0.34842 0.35146 0.35439 0.35716 0.36087 Eigenvalues --- 0.36801 0.52375 0.63395 0.978331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.62645474D-04 EMin= 6.45084531D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01550604 RMS(Int)= 0.00029150 Iteration 2 RMS(Cart)= 0.00027834 RMS(Int)= 0.00011244 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011244 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58517 -0.00028 0.00000 -0.00080 -0.00080 2.58437 R2 2.84135 -0.00007 0.00000 -0.00027 -0.00027 2.84108 R3 2.26781 0.00012 0.00000 0.00041 0.00041 2.26823 R4 2.63848 -0.00070 0.00000 -0.00127 -0.00127 2.63721 R5 2.49148 0.00002 0.00000 0.00029 0.00029 2.49177 R6 2.04646 -0.00005 0.00000 -0.00046 -0.00046 2.04600 R7 2.04350 -0.00007 0.00000 -0.00013 -0.00013 2.04337 R8 2.04548 -0.00002 0.00000 -0.00013 -0.00013 2.04535 R9 2.05386 -0.00003 0.00000 -0.00007 -0.00007 2.05379 R10 2.06300 -0.00002 0.00000 -0.00013 -0.00013 2.06287 R11 2.06256 -0.00002 0.00000 -0.00005 -0.00005 2.06251 A1 1.92784 0.00023 0.00000 0.00111 0.00111 1.92895 A2 2.15223 -0.00036 0.00000 -0.00137 -0.00137 2.15086 A3 2.20310 0.00013 0.00000 0.00026 0.00026 2.20337 A4 2.04219 -0.00064 0.00000 -0.00391 -0.00391 2.03827 A5 2.11921 -0.00075 0.00000 -0.00378 -0.00419 2.11502 A6 1.99298 0.00033 0.00000 0.00233 0.00192 1.99490 A7 2.16956 0.00043 0.00000 0.00411 0.00370 2.17326 A8 2.09230 -0.00010 0.00000 -0.00011 -0.00011 2.09219 A9 2.12199 0.00005 0.00000 -0.00045 -0.00045 2.12154 A10 2.06881 0.00005 0.00000 0.00052 0.00052 2.06932 A11 1.90965 0.00001 0.00000 0.00009 0.00009 1.90974 A12 1.91765 0.00002 0.00000 0.00021 0.00021 1.91786 A13 1.91963 -0.00002 0.00000 -0.00042 -0.00042 1.91921 A14 1.92021 -0.00000 0.00000 0.00027 0.00027 1.92048 A15 1.92177 -0.00001 0.00000 -0.00032 -0.00032 1.92145 A16 1.87475 -0.00001 0.00000 0.00016 0.00016 1.87491 D1 -3.13890 -0.00008 0.00000 -0.00274 -0.00274 3.14154 D2 0.00782 -0.00009 0.00000 -0.00320 -0.00320 0.00462 D3 3.12961 -0.00001 0.00000 0.00258 0.00258 3.13219 D4 -1.04368 0.00001 0.00000 0.00311 0.00311 -1.04057 D5 1.01654 0.00001 0.00000 0.00318 0.00318 1.01972 D6 -0.01731 -0.00000 0.00000 0.00306 0.00306 -0.01425 D7 2.09259 0.00002 0.00000 0.00358 0.00358 2.09618 D8 -2.13038 0.00001 0.00000 0.00365 0.00365 -2.12672 D9 1.98967 0.00295 0.00000 0.00000 0.00000 1.98968 D10 -1.20702 0.00297 0.00000 0.05149 0.05144 -1.15557 D11 3.06437 0.00031 0.00000 0.02486 0.02488 3.08925 D12 -0.06263 0.00004 0.00000 0.02757 0.02759 -0.03504 D13 -0.01637 0.00029 0.00000 -0.03191 -0.03193 -0.04830 D14 3.13981 0.00001 0.00000 -0.02920 -0.02922 3.11060 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.054819 0.001800 NO RMS Displacement 0.015535 0.001200 NO Predicted change in Energy=-8.169106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209256 -0.472504 -0.022732 2 8 0 0.229568 0.213975 1.075669 3 6 0 1.416300 -0.228940 1.661377 4 6 0 2.502286 0.518888 1.653176 5 1 0 3.396324 0.175737 2.155329 6 1 0 2.520941 1.485180 1.165917 7 6 0 -1.491587 0.120267 -0.537084 8 1 0 -1.818717 -0.431939 -1.414139 9 1 0 -2.257983 0.077563 0.239096 10 1 0 -1.341085 1.171195 -0.790310 11 8 0 0.370957 -1.416886 -0.483384 12 1 0 1.352056 -1.212537 2.109309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367591 0.000000 3 C 2.353291 1.395550 0.000000 4 C 3.338261 2.364685 1.318590 0.000000 5 H 4.261968 3.345964 2.080444 1.081303 0.000000 6 H 3.563620 2.621927 2.098552 1.082354 1.860074 7 C 1.503432 2.360535 3.662100 4.572434 5.580667 8 H 2.127916 3.288134 4.468259 5.383638 6.348782 9 H 2.137384 2.627997 3.951857 4.985433 5.970994 10 H 2.138215 2.620134 3.946431 4.600829 5.666637 11 O 1.200294 2.260608 2.665325 3.585341 4.318808 12 H 2.744256 2.088858 1.082697 2.128125 2.471528 6 7 8 9 10 6 H 0.000000 7 C 4.567667 0.000000 8 H 5.400432 1.086817 0.000000 9 H 5.067395 1.091623 1.784863 0.000000 10 H 4.340583 1.091433 1.785311 1.759662 0.000000 11 O 3.970468 2.415532 2.575093 3.109129 3.118246 12 H 3.087711 4.106832 4.803939 4.265493 4.619847 11 12 11 O 0.000000 12 H 2.779636 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7781649 2.3254588 1.9995294 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2946269970 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000341 -0.000155 0.006855 Rot= 0.999996 0.002633 0.000576 0.001074 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.570172418 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001470178 -0.001562393 0.001544060 2 8 0.001671744 0.002799415 -0.001004932 3 6 0.000445118 -0.002340282 -0.003028154 4 6 -0.000704046 0.001160396 0.002525414 5 1 -0.000010397 0.000000686 0.000006885 6 1 -0.000004800 -0.000010504 -0.000007656 7 6 0.000053338 -0.000066327 0.000022903 8 1 0.000008453 0.000003228 0.000001627 9 1 -0.000004763 0.000024711 -0.000001350 10 1 -0.000010146 0.000017849 -0.000004508 11 8 -0.000007888 -0.000035811 -0.000047870 12 1 0.000033565 0.000009031 -0.000006418 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028154 RMS 0.001076347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003938212 RMS 0.000767050 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.09D-05 DEPred=-8.17D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 4.2437D-01 2.3309D-01 Trust test= 9.91D-01 RLast= 7.77D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00645 0.01571 0.02273 0.03334 0.04321 Eigenvalues --- 0.04894 0.07318 0.07459 0.10170 0.13988 Eigenvalues --- 0.14406 0.15384 0.15879 0.16522 0.19739 Eigenvalues --- 0.22305 0.24698 0.27559 0.34498 0.34604 Eigenvalues --- 0.34849 0.35150 0.35445 0.35717 0.36087 Eigenvalues --- 0.36818 0.52450 0.63406 0.978351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.91056843D-07 EMin= 6.44500522D-03 Quartic linear search produced a step of -0.00704. Iteration 1 RMS(Cart)= 0.00058297 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58437 0.00005 0.00001 0.00002 0.00002 2.58439 R2 2.84108 -0.00005 0.00000 -0.00011 -0.00011 2.84097 R3 2.26823 0.00004 -0.00000 0.00002 0.00002 2.26824 R4 2.63721 -0.00004 0.00001 -0.00027 -0.00026 2.63694 R5 2.49177 0.00004 -0.00000 0.00007 0.00006 2.49184 R6 2.04600 -0.00001 0.00000 -0.00002 -0.00002 2.04598 R7 2.04337 -0.00001 0.00000 0.00000 0.00000 2.04337 R8 2.04535 -0.00001 0.00000 -0.00001 -0.00001 2.04535 R9 2.05379 -0.00001 0.00000 -0.00001 -0.00001 2.05378 R10 2.06287 0.00000 0.00000 0.00000 0.00001 2.06287 R11 2.06251 0.00002 0.00000 0.00003 0.00003 2.06254 A1 1.92895 -0.00002 -0.00001 -0.00005 -0.00006 1.92890 A2 2.15086 0.00006 0.00001 0.00010 0.00011 2.15096 A3 2.20337 -0.00004 -0.00000 -0.00005 -0.00005 2.20331 A4 2.03827 0.00021 0.00003 0.00068 0.00070 2.03898 A5 2.11502 0.00009 0.00003 0.00042 0.00045 2.11547 A6 1.99490 -0.00001 -0.00001 0.00009 0.00008 1.99498 A7 2.17326 -0.00009 -0.00003 -0.00050 -0.00053 2.17273 A8 2.09219 -0.00000 0.00000 -0.00014 -0.00014 2.09206 A9 2.12154 -0.00001 0.00000 0.00019 0.00019 2.12173 A10 2.06932 0.00001 -0.00000 -0.00005 -0.00005 2.06927 A11 1.90974 -0.00001 -0.00000 -0.00003 -0.00003 1.90970 A12 1.91786 0.00002 -0.00000 0.00011 0.00011 1.91797 A13 1.91921 0.00001 0.00000 0.00003 0.00003 1.91925 A14 1.92048 0.00000 -0.00000 0.00004 0.00004 1.92052 A15 1.92145 -0.00001 0.00000 -0.00004 -0.00004 1.92141 A16 1.87491 -0.00002 -0.00000 -0.00011 -0.00011 1.87480 D1 3.14154 0.00001 0.00002 0.00035 0.00037 -3.14127 D2 0.00462 0.00001 0.00002 0.00029 0.00032 0.00494 D3 3.13219 -0.00000 -0.00002 0.00044 0.00042 3.13261 D4 -1.04057 0.00001 -0.00002 0.00054 0.00052 -1.04005 D5 1.01972 0.00000 -0.00002 0.00049 0.00046 1.02018 D6 -0.01425 -0.00000 -0.00002 0.00050 0.00048 -0.01377 D7 2.09618 0.00001 -0.00003 0.00060 0.00057 2.09675 D8 -2.12672 0.00000 -0.00003 0.00055 0.00052 -2.12620 D9 1.98968 0.00394 -0.00000 0.00000 -0.00000 1.98968 D10 -1.15557 0.00217 -0.00036 0.00043 0.00007 -1.15550 D11 3.08925 -0.00099 -0.00018 -0.00008 -0.00025 3.08900 D12 -0.03504 -0.00099 -0.00019 -0.00008 -0.00028 -0.03532 D13 -0.04830 0.00097 0.00022 -0.00056 -0.00033 -0.04863 D14 3.11060 0.00097 0.00021 -0.00056 -0.00036 3.11024 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001458 0.001800 YES RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-1.440770D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3676 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5034 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.2003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3956 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3186 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0827 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0813 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0824 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5209 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.235 -DE/DX = 0.0001 ! ! A3 A(7,1,11) 126.2436 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7844 -DE/DX = 0.0002 ! ! A5 A(2,3,4) 121.1816 -DE/DX = 0.0001 ! ! A6 A(2,3,12) 114.2994 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.5186 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 119.8738 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.5554 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5636 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4199 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8853 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9627 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0354 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0909 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4244 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -180.003 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.2649 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.4614 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.62 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.4255 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.8164 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.1022 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.8523 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 114.0001 -DE/DX = 0.0039 ! ! D10 D(1,2,3,12) -66.2094 -DE/DX = 0.0022 ! ! D11 D(2,3,4,5) 177.0011 -DE/DX = -0.001 ! ! D12 D(2,3,4,6) -2.0077 -DE/DX = -0.001 ! ! D13 D(12,3,4,5) -2.7672 -DE/DX = 0.001 ! ! D14 D(12,3,4,6) 178.224 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03005226 RMS(Int)= 0.00974923 Iteration 2 RMS(Cart)= 0.00056342 RMS(Int)= 0.00974124 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00974123 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974123 Iteration 1 RMS(Cart)= 0.01061275 RMS(Int)= 0.00345468 Iteration 2 RMS(Cart)= 0.00375806 RMS(Int)= 0.00382943 Iteration 3 RMS(Cart)= 0.00133156 RMS(Int)= 0.00411634 Iteration 4 RMS(Cart)= 0.00047191 RMS(Int)= 0.00423287 Iteration 5 RMS(Cart)= 0.00016726 RMS(Int)= 0.00427584 Iteration 6 RMS(Cart)= 0.00005928 RMS(Int)= 0.00429127 Iteration 7 RMS(Cart)= 0.00002101 RMS(Int)= 0.00429676 Iteration 8 RMS(Cart)= 0.00000745 RMS(Int)= 0.00429871 Iteration 9 RMS(Cart)= 0.00000264 RMS(Int)= 0.00429940 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00429965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221382 -0.488290 -0.027749 2 8 0 0.252735 0.218785 1.042643 3 6 0 1.438720 -0.234691 1.621420 4 6 0 2.509075 0.533640 1.676690 5 1 0 3.393563 0.188440 2.194140 6 1 0 2.523673 1.518247 1.227327 7 6 0 -1.497978 0.120405 -0.537599 8 1 0 -1.853637 -0.449038 -1.392289 9 1 0 -2.251452 0.119269 0.252366 10 1 0 -1.326823 1.159550 -0.824381 11 8 0 0.328028 -1.459407 -0.470383 12 1 0 1.375282 -1.226910 2.050037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367656 0.000000 3 C 2.353722 1.395415 0.000000 4 C 3.377107 2.364788 1.318730 0.000000 5 H 4.296811 3.345395 2.080495 1.081312 0.000000 6 H 3.624464 2.622950 2.098862 1.082400 1.860060 7 C 1.503381 2.360475 3.662192 4.596773 5.603053 8 H 2.127854 3.288113 4.468556 5.423794 6.387641 9 H 2.137469 2.627811 3.951830 4.986283 5.970047 10 H 2.138224 2.620271 3.946400 4.621821 5.686525 11 O 1.200352 2.260807 2.666309 3.652277 4.383217 12 H 2.722516 2.089256 1.082699 2.127066 2.469299 6 7 8 9 10 6 H 0.000000 7 C 4.608970 0.000000 8 H 5.467489 1.086855 0.000000 9 H 5.070454 1.091682 1.784971 0.000000 10 H 4.377726 1.091495 1.785388 1.759689 0.000000 11 O 4.070565 2.415496 2.574960 3.109390 3.118138 12 H 3.087319 4.094722 4.783369 4.265797 4.610732 11 12 11 O 0.000000 12 H 2.739218 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8633663 2.3058064 1.9723175 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0224870354 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.48D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002868 -0.018967 -0.013131 Rot= 0.999969 0.006654 -0.001141 0.004137 Ang= 0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.570740477 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001575569 -0.001379758 0.001688898 2 8 0.002825513 0.002356702 -0.002143267 3 6 -0.001073243 -0.001372698 0.000521686 4 6 -0.000706800 0.001182886 0.001469807 5 1 0.000022795 -0.000193366 -0.000341952 6 1 -0.000002642 -0.000002063 0.000035944 7 6 0.000012101 -0.000109715 0.000035008 8 1 0.000009025 0.000024186 0.000023001 9 1 0.000011921 0.000023002 -0.000019928 10 1 0.000006324 -0.000022733 -0.000000757 11 8 0.000163102 -0.000026210 0.000013753 12 1 0.000307474 -0.000480231 -0.001282192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825513 RMS 0.000984690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003045784 RMS 0.000702473 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00645 0.01571 0.02273 0.03334 0.04319 Eigenvalues --- 0.04894 0.07317 0.07459 0.10164 0.13988 Eigenvalues --- 0.14402 0.15391 0.15880 0.16522 0.19741 Eigenvalues --- 0.22306 0.24695 0.27559 0.34498 0.34604 Eigenvalues --- 0.34849 0.35150 0.35445 0.35717 0.36087 Eigenvalues --- 0.36819 0.52449 0.63406 0.978351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.56619005D-04 EMin= 6.44533931D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01419717 RMS(Int)= 0.00026280 Iteration 2 RMS(Cart)= 0.00025840 RMS(Int)= 0.00010855 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010855 Iteration 1 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000332 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58450 -0.00012 0.00000 -0.00040 -0.00040 2.58409 R2 2.84098 -0.00008 0.00000 -0.00027 -0.00027 2.84071 R3 2.26834 0.00009 0.00000 0.00029 0.00029 2.26862 R4 2.63695 -0.00079 0.00000 -0.00188 -0.00188 2.63507 R5 2.49204 0.00007 0.00000 0.00044 0.00044 2.49248 R6 2.04600 -0.00009 0.00000 -0.00054 -0.00054 2.04546 R7 2.04338 -0.00008 0.00000 -0.00016 -0.00016 2.04323 R8 2.04544 -0.00002 0.00000 -0.00013 -0.00013 2.04531 R9 2.05386 -0.00003 0.00000 -0.00008 -0.00008 2.05378 R10 2.06298 -0.00002 0.00000 -0.00013 -0.00013 2.06285 R11 2.06263 -0.00002 0.00000 -0.00004 -0.00004 2.06259 A1 1.92887 0.00014 0.00000 0.00064 0.00064 1.92951 A2 2.15100 -0.00021 0.00000 -0.00084 -0.00084 2.15016 A3 2.20330 0.00007 0.00000 0.00020 0.00020 2.20351 A4 2.03895 -0.00032 0.00000 -0.00198 -0.00198 2.03698 A5 2.11517 -0.00069 0.00000 -0.00320 -0.00360 2.11157 A6 1.99568 0.00027 0.00000 0.00169 0.00129 1.99697 A7 2.17111 0.00042 0.00000 0.00393 0.00353 2.17464 A8 2.09206 -0.00011 0.00000 -0.00027 -0.00027 2.09178 A9 2.12179 0.00007 0.00000 -0.00016 -0.00016 2.12163 A10 2.06921 0.00005 0.00000 0.00041 0.00041 2.06962 A11 1.90968 0.00001 0.00000 0.00010 0.00010 1.90978 A12 1.91798 0.00003 0.00000 0.00021 0.00021 1.91819 A13 1.91922 -0.00002 0.00000 -0.00044 -0.00044 1.91878 A14 1.92053 -0.00000 0.00000 0.00028 0.00028 1.92081 A15 1.92144 -0.00000 0.00000 -0.00030 -0.00030 1.92115 A16 1.87480 -0.00001 0.00000 0.00014 0.00014 1.87494 D1 -3.14127 -0.00009 0.00000 -0.00369 -0.00369 3.13822 D2 0.00494 -0.00009 0.00000 -0.00415 -0.00415 0.00079 D3 3.13261 -0.00000 0.00000 0.00238 0.00238 3.13499 D4 -1.04005 0.00002 0.00000 0.00292 0.00292 -1.03713 D5 1.02018 0.00001 0.00000 0.00295 0.00295 1.02313 D6 -0.01377 -0.00000 0.00000 0.00285 0.00285 -0.01092 D7 2.09675 0.00002 0.00000 0.00339 0.00339 2.10014 D8 -2.12620 0.00001 0.00000 0.00343 0.00343 -2.12278 D9 2.09439 0.00305 0.00000 0.00000 0.00000 2.09440 D10 -1.09795 0.00302 0.00000 0.05050 0.05045 -1.04750 D11 3.06295 0.00032 0.00000 0.02513 0.02515 3.08811 D12 -0.06136 0.00001 0.00000 0.02690 0.02693 -0.03444 D13 -0.02260 0.00035 0.00000 -0.03053 -0.03056 -0.05315 D14 3.13627 0.00004 0.00000 -0.02876 -0.02878 3.10749 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.052597 0.001800 NO RMS Displacement 0.014214 0.001200 NO Predicted change in Energy=-7.861270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221613 -0.487398 -0.020922 2 8 0 0.252483 0.226523 1.044653 3 6 0 1.433265 -0.229836 1.629369 4 6 0 2.506341 0.535483 1.678965 5 1 0 3.396698 0.182077 2.180388 6 1 0 2.516585 1.525722 1.242200 7 6 0 -1.495834 0.119785 -0.538047 8 1 0 -1.852360 -0.457031 -1.387361 9 1 0 -2.250009 0.129274 0.251097 10 1 0 -1.320819 1.155287 -0.835401 11 8 0 0.327139 -1.462961 -0.454924 12 1 0 1.377926 -1.236927 2.022204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367442 0.000000 3 C 2.351259 1.394418 0.000000 4 C 3.373074 2.361712 1.318964 0.000000 5 H 4.287906 3.343346 2.080472 1.081229 0.000000 6 H 3.625721 2.617843 2.098920 1.082332 1.860155 7 C 1.503239 2.360708 3.660539 4.594056 5.597378 8 H 2.127772 3.288206 4.466275 5.420859 6.378864 9 H 2.137444 2.627100 3.949063 4.982638 5.967433 10 H 2.137766 2.621542 3.946978 4.620968 5.683053 11 O 1.200504 2.260234 2.662403 3.646392 4.367288 12 H 2.700867 2.088999 1.082412 2.128983 2.472658 6 7 8 9 10 6 H 0.000000 7 C 4.609278 0.000000 8 H 5.471159 1.086812 0.000000 9 H 5.064856 1.091612 1.785055 0.000000 10 H 4.379420 1.091473 1.785151 1.759708 0.000000 11 O 4.075061 2.415621 2.575180 3.110525 3.117010 12 H 3.088233 4.080937 4.761105 4.262070 4.601285 11 12 11 O 0.000000 12 H 2.700260 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8665125 2.3112256 1.9751274 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1408176217 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000277 -0.000592 0.005717 Rot= 0.999996 0.002420 0.000570 0.001009 Ang= 0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.570818520 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001508253 -0.001488875 0.001647122 2 8 0.001693086 0.002627001 -0.001126699 3 6 0.000543809 -0.002104286 -0.003095097 4 6 -0.000778612 0.001037678 0.002604088 5 1 -0.000012147 -0.000006238 0.000002697 6 1 -0.000009986 -0.000010938 -0.000005242 7 6 0.000058656 -0.000067301 0.000022501 8 1 0.000007805 0.000003101 0.000001805 9 1 -0.000004692 0.000024917 -0.000001801 10 1 -0.000011371 0.000018910 -0.000003807 11 8 -0.000019649 -0.000037502 -0.000051744 12 1 0.000041353 0.000003533 0.000006178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003095097 RMS 0.001067522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004003302 RMS 0.000779845 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.80D-05 DEPred=-7.86D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 4.2437D-01 2.2824D-01 Trust test= 9.93D-01 RLast= 7.61D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.01571 0.02279 0.03337 0.04328 Eigenvalues --- 0.04894 0.07315 0.07461 0.10172 0.13987 Eigenvalues --- 0.14401 0.15382 0.15879 0.16522 0.19741 Eigenvalues --- 0.22328 0.24799 0.27551 0.34494 0.34606 Eigenvalues --- 0.34858 0.35139 0.35448 0.35719 0.36087 Eigenvalues --- 0.36799 0.52549 0.63413 0.978361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.21362442D-07 EMin= 6.44019905D-03 Quartic linear search produced a step of -0.00526. Iteration 1 RMS(Cart)= 0.00063534 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58409 0.00006 0.00000 0.00003 0.00003 2.58412 R2 2.84071 -0.00006 0.00000 -0.00011 -0.00011 2.84060 R3 2.26862 0.00004 -0.00000 0.00001 0.00001 2.26863 R4 2.63507 -0.00003 0.00001 -0.00026 -0.00025 2.63482 R5 2.49248 0.00004 -0.00000 0.00006 0.00006 2.49254 R6 2.04546 -0.00000 0.00000 0.00000 0.00000 2.04547 R7 2.04323 -0.00001 0.00000 -0.00000 -0.00000 2.04323 R8 2.04531 -0.00001 0.00000 -0.00001 -0.00001 2.04530 R9 2.05378 -0.00001 0.00000 -0.00001 -0.00001 2.05377 R10 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R11 2.06259 0.00002 0.00000 0.00003 0.00003 2.06262 A1 1.92951 -0.00003 -0.00000 -0.00008 -0.00008 1.92943 A2 2.15016 0.00008 0.00000 0.00015 0.00016 2.15032 A3 2.20351 -0.00005 -0.00000 -0.00007 -0.00007 2.20343 A4 2.03698 0.00023 0.00001 0.00073 0.00074 2.03772 A5 2.11157 0.00009 0.00002 0.00038 0.00040 2.11197 A6 1.99697 -0.00000 -0.00001 0.00017 0.00016 1.99714 A7 2.17464 -0.00009 -0.00002 -0.00055 -0.00056 2.17408 A8 2.09178 -0.00001 0.00000 -0.00016 -0.00015 2.09163 A9 2.12163 -0.00001 0.00000 0.00017 0.00017 2.12180 A10 2.06962 0.00002 -0.00000 -0.00002 -0.00002 2.06960 A11 1.90978 -0.00001 -0.00000 -0.00003 -0.00003 1.90975 A12 1.91819 0.00002 -0.00000 0.00011 0.00011 1.91830 A13 1.91878 0.00001 0.00000 0.00005 0.00005 1.91883 A14 1.92081 0.00000 -0.00000 0.00003 0.00003 1.92084 A15 1.92115 -0.00001 0.00000 -0.00003 -0.00003 1.92112 A16 1.87494 -0.00002 -0.00000 -0.00013 -0.00013 1.87482 D1 3.13822 0.00002 0.00002 0.00058 0.00060 3.13882 D2 0.00079 0.00001 0.00002 0.00053 0.00055 0.00134 D3 3.13499 -0.00000 -0.00001 0.00038 0.00037 3.13536 D4 -1.03713 0.00001 -0.00002 0.00047 0.00045 -1.03668 D5 1.02313 0.00000 -0.00002 0.00041 0.00039 1.02352 D6 -0.01092 -0.00000 -0.00001 0.00043 0.00042 -0.01051 D7 2.10014 0.00001 -0.00002 0.00052 0.00050 2.10065 D8 -2.12278 0.00000 -0.00002 0.00046 0.00044 -2.12234 D9 2.09440 0.00400 -0.00000 0.00000 -0.00000 2.09440 D10 -1.04750 0.00220 -0.00027 0.00034 0.00008 -1.04742 D11 3.08811 -0.00100 -0.00013 0.00001 -0.00012 3.08799 D12 -0.03444 -0.00100 -0.00014 -0.00002 -0.00016 -0.03459 D13 -0.05315 0.00099 0.00016 -0.00037 -0.00021 -0.05336 D14 3.10749 0.00099 0.00015 -0.00039 -0.00024 3.10725 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001704 0.001800 YES RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.602985D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3674 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.5032 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.2005 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(3,4) 1.319 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0824 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0812 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5528 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.1952 -DE/DX = 0.0001 ! ! A3 A(7,1,11) 126.2516 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7102 -DE/DX = 0.0002 ! ! A5 A(2,3,4) 120.9839 -DE/DX = 0.0001 ! ! A6 A(2,3,12) 114.4182 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.5979 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 119.8503 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.5604 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5805 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4222 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9042 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9381 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0542 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0736 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4264 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.8067 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.0452 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.6215 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.4233 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.6212 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.6259 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.3292 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.6263 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 120.0 -DE/DX = 0.004 ! ! D10 D(1,2,3,12) -60.0172 -DE/DX = 0.0022 ! ! D11 D(2,3,4,5) 176.9356 -DE/DX = -0.001 ! ! D12 D(2,3,4,6) -1.973 -DE/DX = -0.001 ! ! D13 D(12,3,4,5) -3.0454 -DE/DX = 0.001 ! ! D14 D(12,3,4,6) 178.046 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02986971 RMS(Int)= 0.00974934 Iteration 2 RMS(Cart)= 0.00056998 RMS(Int)= 0.00974136 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00974136 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974136 Iteration 1 RMS(Cart)= 0.01054678 RMS(Int)= 0.00345487 Iteration 2 RMS(Cart)= 0.00373475 RMS(Int)= 0.00382966 Iteration 3 RMS(Cart)= 0.00132340 RMS(Int)= 0.00411661 Iteration 4 RMS(Cart)= 0.00046906 RMS(Int)= 0.00423317 Iteration 5 RMS(Cart)= 0.00016626 RMS(Int)= 0.00427616 Iteration 6 RMS(Cart)= 0.00005894 RMS(Int)= 0.00429159 Iteration 7 RMS(Cart)= 0.00002089 RMS(Int)= 0.00429709 Iteration 8 RMS(Cart)= 0.00000741 RMS(Int)= 0.00429904 Iteration 9 RMS(Cart)= 0.00000263 RMS(Int)= 0.00429973 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00429998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233174 -0.502033 -0.025310 2 8 0 0.276116 0.231426 1.010431 3 6 0 1.456478 -0.234163 1.588369 4 6 0 2.511920 0.548849 1.702208 5 1 0 3.392423 0.193218 2.219235 6 1 0 2.516673 1.555137 1.303586 7 6 0 -1.501916 0.119779 -0.538349 8 1 0 -1.886918 -0.473270 -1.363764 9 1 0 -2.241491 0.170672 0.263016 10 1 0 -1.308184 1.141636 -0.869597 11 8 0 0.284988 -1.502621 -0.439639 12 1 0 1.402889 -1.248631 1.962037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367515 0.000000 3 C 2.351731 1.394289 0.000000 4 C 3.409430 2.361807 1.319100 0.000000 5 H 4.320452 3.342759 2.080511 1.081238 0.000000 6 H 3.682332 2.618825 2.099216 1.082375 1.860154 7 C 1.503185 2.360631 3.660642 4.616825 5.618203 8 H 2.127712 3.288178 4.466605 5.458451 6.415102 9 H 2.137522 2.626912 3.949105 4.980884 5.963915 10 H 2.137783 2.621639 3.946869 4.643142 5.704041 11 O 1.200557 2.260465 2.663493 3.708810 4.427373 12 H 2.680235 2.089436 1.082426 2.128003 2.470491 6 7 8 9 10 6 H 0.000000 7 C 4.647798 0.000000 8 H 5.533607 1.086851 0.000000 9 H 5.063561 1.091672 1.785160 0.000000 10 H 4.418511 1.091535 1.785234 1.759728 0.000000 11 O 4.167630 2.415564 2.575023 3.110744 3.116915 12 H 3.087910 4.069689 4.741832 4.264106 4.591454 11 12 11 O 0.000000 12 H 2.661252 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9547314 2.2936682 1.9490989 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8955987302 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.43D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002176 -0.017960 -0.013194 Rot= 0.999968 0.006697 -0.001074 0.004169 Ang= 0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.571387897 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001571275 -0.001326393 0.001651316 2 8 0.002936482 0.002080772 -0.002173221 3 6 -0.001116758 -0.001202400 0.000603025 4 6 -0.000724305 0.001110101 0.001533354 5 1 0.000042908 -0.000189379 -0.000389709 6 1 0.000002674 0.000000996 0.000044772 7 6 0.000012655 -0.000112675 0.000045924 8 1 0.000009368 0.000024333 0.000025066 9 1 0.000010608 0.000022673 -0.000020319 10 1 0.000007223 -0.000019433 0.000003365 11 8 0.000080291 -0.000015727 -0.000037734 12 1 0.000310129 -0.000372869 -0.001285841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002936482 RMS 0.000970413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002994017 RMS 0.000690971 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00644 0.01571 0.02278 0.03337 0.04327 Eigenvalues --- 0.04894 0.07315 0.07461 0.10166 0.13987 Eigenvalues --- 0.14399 0.15390 0.15880 0.16522 0.19744 Eigenvalues --- 0.22329 0.24795 0.27551 0.34494 0.34606 Eigenvalues --- 0.34858 0.35139 0.35448 0.35719 0.36087 Eigenvalues --- 0.36800 0.52547 0.63413 0.978361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.52784590D-04 EMin= 6.44055828D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01316165 RMS(Int)= 0.00023929 Iteration 2 RMS(Cart)= 0.00024629 RMS(Int)= 0.00010494 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010494 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000357 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58423 0.00004 0.00000 -0.00004 -0.00004 2.58419 R2 2.84061 -0.00009 0.00000 -0.00025 -0.00025 2.84036 R3 2.26872 0.00006 0.00000 0.00017 0.00017 2.26889 R4 2.63482 -0.00083 0.00000 -0.00238 -0.00238 2.63245 R5 2.49274 0.00011 0.00000 0.00057 0.00057 2.49330 R6 2.04549 -0.00011 0.00000 -0.00059 -0.00059 2.04490 R7 2.04324 -0.00009 0.00000 -0.00018 -0.00018 2.04307 R8 2.04539 -0.00002 0.00000 -0.00012 -0.00012 2.04527 R9 2.05385 -0.00004 0.00000 -0.00009 -0.00009 2.05377 R10 2.06296 -0.00002 0.00000 -0.00013 -0.00013 2.06283 R11 2.06270 -0.00002 0.00000 -0.00004 -0.00004 2.06267 A1 1.92940 0.00005 0.00000 0.00015 0.00015 1.92955 A2 2.15036 -0.00006 0.00000 -0.00025 -0.00025 2.15011 A3 2.20342 0.00001 0.00000 0.00010 0.00010 2.20352 A4 2.03770 0.00001 0.00000 -0.00002 -0.00002 2.03767 A5 2.11170 -0.00063 0.00000 -0.00274 -0.00313 2.10857 A6 1.99779 0.00022 0.00000 0.00119 0.00080 1.99859 A7 2.17262 0.00042 0.00000 0.00378 0.00339 2.17602 A8 2.09163 -0.00012 0.00000 -0.00040 -0.00040 2.09123 A9 2.12187 0.00008 0.00000 0.00006 0.00006 2.12193 A10 2.06954 0.00004 0.00000 0.00033 0.00033 2.06986 A11 1.90972 0.00001 0.00000 0.00010 0.00010 1.90982 A12 1.91830 0.00003 0.00000 0.00018 0.00018 1.91848 A13 1.91881 -0.00003 0.00000 -0.00042 -0.00042 1.91839 A14 1.92085 -0.00000 0.00000 0.00027 0.00027 1.92112 A15 1.92115 -0.00000 0.00000 -0.00025 -0.00025 1.92089 A16 1.87482 -0.00001 0.00000 0.00012 0.00012 1.87494 D1 3.13882 -0.00010 0.00000 -0.00414 -0.00414 3.13468 D2 0.00134 -0.00010 0.00000 -0.00457 -0.00457 -0.00323 D3 3.13536 -0.00000 0.00000 0.00210 0.00210 3.13746 D4 -1.03668 0.00002 0.00000 0.00262 0.00262 -1.03407 D5 1.02352 0.00001 0.00000 0.00261 0.00261 1.02613 D6 -0.01051 -0.00001 0.00000 0.00254 0.00254 -0.00797 D7 2.10064 0.00001 0.00000 0.00306 0.00306 2.10370 D8 -2.12234 0.00000 0.00000 0.00305 0.00305 -2.11929 D9 2.19911 0.00299 0.00000 0.00000 0.00000 2.19912 D10 -0.98987 0.00299 0.00000 0.04958 0.04953 -0.94034 D11 3.06194 0.00036 0.00000 0.02570 0.02572 3.08766 D12 -0.06064 0.00003 0.00000 0.02654 0.02656 -0.03408 D13 -0.02732 0.00038 0.00000 -0.02895 -0.02897 -0.05630 D14 3.13328 0.00004 0.00000 -0.02811 -0.02813 3.10515 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.049767 0.001800 NO RMS Displacement 0.013176 0.001200 NO Predicted change in Energy=-7.665701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233623 -0.502211 -0.019751 2 8 0 0.276701 0.237272 1.011159 3 6 0 1.451254 -0.229916 1.596561 4 6 0 2.509228 0.550916 1.705215 5 1 0 3.395640 0.188471 2.206992 6 1 0 2.509812 1.561650 1.318158 7 6 0 -1.499899 0.119331 -0.538791 8 1 0 -1.886848 -0.479769 -1.358849 9 1 0 -2.239407 0.180722 0.261807 10 1 0 -1.301906 1.137180 -0.879656 11 8 0 0.282530 -1.507115 -0.426324 12 1 0 1.406321 -1.256531 1.935702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367495 0.000000 3 C 2.350622 1.393031 0.000000 4 C 3.407025 2.358869 1.319399 0.000000 5 H 4.313581 3.340685 2.080459 1.081144 0.000000 6 H 3.684557 2.614385 2.099467 1.082311 1.860197 7 C 1.503053 2.360628 3.659372 4.614643 5.613413 8 H 2.127637 3.288166 4.465401 5.456765 6.408311 9 H 2.137484 2.625933 3.946032 4.976947 5.961338 10 H 2.137350 2.622407 3.947213 4.642199 5.700384 11 O 1.200645 2.260371 2.662558 3.706364 4.415973 12 H 2.661243 2.088604 1.082115 2.129881 2.473665 6 7 8 9 10 6 H 0.000000 7 C 4.648261 0.000000 8 H 5.537543 1.086806 0.000000 9 H 5.057462 1.091603 1.785237 0.000000 10 H 4.420380 1.091516 1.785023 1.759732 0.000000 11 O 4.173885 2.415580 2.575120 3.111668 3.115805 12 H 3.088882 4.057366 4.722540 4.261332 4.581548 11 12 11 O 0.000000 12 H 2.627710 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9554557 2.2975386 1.9505731 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9824010950 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000044 -0.001404 0.004755 Rot= 0.999997 0.002273 0.000565 0.000992 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.571464265 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001488899 -0.001361717 0.001695550 2 8 0.001641254 0.002373475 -0.001217213 3 6 0.000635845 -0.001807757 -0.003042347 4 6 -0.000832533 0.000879509 0.002581677 5 1 -0.000012277 -0.000012276 -0.000002519 6 1 -0.000013879 -0.000010782 -0.000002245 7 6 0.000059723 -0.000063237 0.000019138 8 1 0.000006415 0.000002604 0.000001938 9 1 -0.000004227 0.000023231 -0.000001722 10 1 -0.000011597 0.000018432 -0.000003018 11 8 -0.000024928 -0.000037504 -0.000046063 12 1 0.000045102 -0.000003979 0.000016824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042347 RMS 0.001025111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003932068 RMS 0.000765843 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.64D-05 DEPred=-7.67D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 4.2437D-01 2.2373D-01 Trust test= 9.96D-01 RLast= 7.46D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.01570 0.02293 0.03338 0.04323 Eigenvalues --- 0.04894 0.07313 0.07464 0.10173 0.13985 Eigenvalues --- 0.14398 0.15380 0.15879 0.16522 0.19742 Eigenvalues --- 0.22345 0.24851 0.27542 0.34486 0.34608 Eigenvalues --- 0.34867 0.35113 0.35449 0.35719 0.36086 Eigenvalues --- 0.36751 0.52641 0.63417 0.978351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.92753084D-07 EMin= 6.43623929D-03 Quartic linear search produced a step of -0.00186. Iteration 1 RMS(Cart)= 0.00069991 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58419 0.00006 0.00000 0.00003 0.00003 2.58422 R2 2.84036 -0.00006 0.00000 -0.00012 -0.00012 2.84024 R3 2.26889 0.00004 -0.00000 0.00001 0.00001 2.26890 R4 2.63245 -0.00002 0.00000 -0.00021 -0.00021 2.63224 R5 2.49330 0.00003 -0.00000 0.00004 0.00004 2.49334 R6 2.04490 0.00001 0.00000 0.00003 0.00003 2.04493 R7 2.04307 -0.00001 0.00000 -0.00000 -0.00000 2.04306 R8 2.04527 -0.00001 0.00000 -0.00001 -0.00001 2.04526 R9 2.05377 -0.00001 0.00000 -0.00001 -0.00001 2.05375 R10 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 R11 2.06267 0.00002 0.00000 0.00003 0.00003 2.06270 A1 1.92955 -0.00003 -0.00000 -0.00008 -0.00008 1.92947 A2 2.15011 0.00008 0.00000 0.00016 0.00016 2.15027 A3 2.20352 -0.00005 -0.00000 -0.00008 -0.00008 2.20344 A4 2.03767 0.00020 0.00000 0.00064 0.00064 2.03831 A5 2.10857 0.00008 0.00001 0.00034 0.00035 2.10892 A6 1.99859 0.00001 -0.00000 0.00022 0.00022 1.99881 A7 2.17602 -0.00008 -0.00001 -0.00056 -0.00057 2.17545 A8 2.09123 -0.00001 0.00000 -0.00017 -0.00017 2.09106 A9 2.12193 -0.00001 -0.00000 0.00016 0.00016 2.12209 A10 2.06986 0.00002 -0.00000 0.00001 0.00001 2.06987 A11 1.90982 -0.00001 -0.00000 -0.00002 -0.00002 1.90980 A12 1.91848 0.00002 -0.00000 0.00009 0.00009 1.91858 A13 1.91839 0.00001 0.00000 0.00006 0.00006 1.91845 A14 1.92112 0.00000 -0.00000 0.00002 0.00002 1.92114 A15 1.92089 -0.00000 0.00000 -0.00002 -0.00002 1.92088 A16 1.87494 -0.00002 -0.00000 -0.00014 -0.00014 1.87480 D1 3.13468 0.00002 0.00001 0.00089 0.00090 3.13558 D2 -0.00323 0.00002 0.00001 0.00087 0.00088 -0.00235 D3 3.13746 -0.00000 -0.00000 0.00033 0.00033 3.13778 D4 -1.03407 0.00001 -0.00000 0.00040 0.00040 -1.03367 D5 1.02613 0.00000 -0.00000 0.00033 0.00033 1.02646 D6 -0.00797 0.00000 -0.00000 0.00036 0.00036 -0.00761 D7 2.10370 0.00001 -0.00001 0.00043 0.00043 2.10412 D8 -2.11929 0.00000 -0.00001 0.00036 0.00035 -2.11893 D9 2.19912 0.00393 -0.00000 0.00000 -0.00000 2.19912 D10 -0.94034 0.00217 -0.00009 0.00023 0.00014 -0.94020 D11 3.08766 -0.00098 -0.00005 0.00008 0.00004 3.08770 D12 -0.03408 -0.00098 -0.00005 0.00007 0.00002 -0.03406 D13 -0.05630 0.00098 0.00005 -0.00017 -0.00012 -0.05641 D14 3.10515 0.00098 0.00005 -0.00018 -0.00013 3.10502 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002102 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-1.441533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233935 -0.502737 -0.019811 2 8 0 0.276610 0.236458 1.011221 3 6 0 1.451403 -0.229954 1.596497 4 6 0 2.509113 0.551245 1.705363 5 1 0 3.395547 0.188853 2.207136 6 1 0 2.509523 1.562068 1.318558 7 6 0 -1.499826 0.119454 -0.538832 8 1 0 -1.887174 -0.479559 -1.358758 9 1 0 -2.239281 0.181525 0.261768 10 1 0 -1.301312 1.137152 -0.879897 11 8 0 0.281703 -1.507844 -0.426552 12 1 0 1.407433 -1.256662 1.935531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367513 0.000000 3 C 2.351006 1.392920 0.000000 4 C 3.407553 2.359024 1.319421 0.000000 5 H 4.314015 3.340696 2.080378 1.081142 0.000000 6 H 3.685270 2.614881 2.099574 1.082304 1.860196 7 C 1.502992 2.360525 3.659436 4.614590 5.613361 8 H 2.127561 3.288075 4.465639 5.456989 6.408550 9 H 2.137502 2.625720 3.946133 4.976737 5.961191 10 H 2.137353 2.622482 3.947017 4.641788 5.699958 11 O 1.200650 2.260487 2.663443 3.707595 4.417139 12 H 2.661927 2.088664 1.082131 2.129601 2.473030 6 7 8 9 10 6 H 0.000000 7 C 4.648216 0.000000 8 H 5.537798 1.086800 0.000000 9 H 5.057059 1.091608 1.785250 0.000000 10 H 4.419980 1.091531 1.785020 1.759661 0.000000 11 O 4.175279 2.415481 2.574957 3.111770 3.115679 12 H 3.088770 4.058118 4.723416 4.262439 4.581951 11 12 11 O 0.000000 12 H 2.628649 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9539993 2.2971508 1.9502074 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9737806157 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.43D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000313 -0.000488 -0.000054 Rot= 1.000000 0.000026 -0.000011 0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.571464450 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001445132 -0.001402994 0.001705154 2 8 0.001625382 0.002450118 -0.001222147 3 6 0.000692024 -0.001901750 -0.003039831 4 6 -0.000865021 0.000895075 0.002562576 5 1 -0.000009785 -0.000008400 -0.000004082 6 1 -0.000018225 -0.000004368 -0.000001658 7 6 0.000021316 -0.000036153 0.000015095 8 1 0.000002600 0.000001388 -0.000000186 9 1 -0.000000701 0.000014593 -0.000001223 10 1 -0.000003167 0.000007881 -0.000004083 11 8 -0.000005971 -0.000010213 -0.000018421 12 1 0.000006679 -0.000005178 0.000008805 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039831 RMS 0.001034928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003933402 RMS 0.000764948 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 22 out of 61 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 DE= -1.85D-07 DEPred=-1.44D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.88D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00600 0.01574 0.02298 0.03339 0.04307 Eigenvalues --- 0.04887 0.07282 0.07463 0.10342 0.13401 Eigenvalues --- 0.14247 0.15278 0.15911 0.16531 0.19785 Eigenvalues --- 0.21872 0.22764 0.27328 0.32672 0.34530 Eigenvalues --- 0.34650 0.34935 0.35392 0.35633 0.35922 Eigenvalues --- 0.36338 0.52365 0.63212 0.974191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.25925544D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72474 -0.72474 Iteration 1 RMS(Cart)= 0.00043982 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58422 0.00003 0.00002 0.00002 0.00005 2.58427 R2 2.84024 -0.00002 -0.00008 -0.00003 -0.00011 2.84013 R3 2.26890 0.00001 0.00001 0.00001 0.00001 2.26891 R4 2.63224 -0.00002 -0.00015 0.00002 -0.00013 2.63211 R5 2.49334 0.00002 0.00003 0.00000 0.00003 2.49338 R6 2.04493 0.00001 0.00002 0.00002 0.00004 2.04497 R7 2.04306 -0.00001 -0.00000 -0.00003 -0.00003 2.04304 R8 2.04526 -0.00000 -0.00001 0.00001 -0.00000 2.04526 R9 2.05375 -0.00000 -0.00001 0.00000 -0.00001 2.05375 R10 2.06284 0.00000 0.00001 -0.00001 0.00000 2.06284 R11 2.06270 0.00001 0.00002 0.00001 0.00004 2.06273 A1 1.92947 -0.00001 -0.00006 0.00004 -0.00002 1.92945 A2 2.15027 0.00002 0.00011 -0.00003 0.00008 2.15035 A3 2.20344 -0.00002 -0.00006 -0.00001 -0.00006 2.20338 A4 2.03831 0.00005 0.00046 -0.00023 0.00024 2.03855 A5 2.10892 0.00002 0.00025 -0.00012 0.00014 2.10906 A6 1.99881 -0.00000 0.00016 -0.00010 0.00006 1.99887 A7 2.17545 -0.00001 -0.00041 0.00022 -0.00019 2.17526 A8 2.09106 -0.00000 -0.00012 0.00005 -0.00008 2.09098 A9 2.12209 -0.00002 0.00012 -0.00021 -0.00010 2.12199 A10 2.06987 0.00002 0.00001 0.00017 0.00018 2.07005 A11 1.90980 -0.00000 -0.00002 0.00001 -0.00001 1.90979 A12 1.91858 0.00001 0.00007 0.00006 0.00013 1.91870 A13 1.91845 0.00000 0.00005 -0.00004 0.00000 1.91845 A14 1.92114 0.00000 0.00002 0.00005 0.00007 1.92121 A15 1.92088 -0.00000 -0.00001 -0.00004 -0.00005 1.92082 A16 1.87480 -0.00001 -0.00010 -0.00004 -0.00013 1.87467 D1 3.13558 0.00000 0.00065 -0.00029 0.00037 3.13595 D2 -0.00235 0.00000 0.00064 -0.00031 0.00032 -0.00203 D3 3.13778 -0.00000 0.00024 0.00036 0.00060 3.13838 D4 -1.03367 0.00001 0.00029 0.00047 0.00075 -1.03291 D5 1.02646 0.00000 0.00024 0.00043 0.00067 1.02713 D6 -0.00761 -0.00000 0.00026 0.00039 0.00065 -0.00696 D7 2.10412 0.00001 0.00031 0.00050 0.00080 2.10493 D8 -2.11893 0.00000 0.00026 0.00046 0.00072 -2.11822 D9 2.19912 0.00393 -0.00000 0.00000 0.00000 2.19912 D10 -0.94020 0.00216 0.00010 -0.00010 -0.00001 -0.94021 D11 3.08770 -0.00098 0.00003 0.00007 0.00009 3.08779 D12 -0.03406 -0.00098 0.00001 0.00007 0.00009 -0.03397 D13 -0.05641 0.00098 -0.00008 0.00018 0.00010 -0.05631 D14 3.10502 0.00098 -0.00010 0.00019 0.00009 3.10511 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001426 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-3.113014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3675 -DE/DX = 0.0 ! ! R2 R(1,7) 1.503 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3194 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0811 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5506 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.2012 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2478 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7867 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 120.8323 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.5236 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.644 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.8089 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.5867 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5949 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4234 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9263 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.919 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0734 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0581 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4184 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.6554 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.1346 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.7818 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.2247 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.8119 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.436 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.5575 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.406 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 126.0 -DE/DX = 0.0039 ! ! D10 D(1,2,3,12) -53.8696 -DE/DX = 0.0022 ! ! D11 D(2,3,4,5) 176.9122 -DE/DX = -0.001 ! ! D12 D(2,3,4,6) -1.9515 -DE/DX = -0.001 ! ! D13 D(12,3,4,5) -3.2321 -DE/DX = 0.001 ! ! D14 D(12,3,4,6) 177.9043 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02967062 RMS(Int)= 0.00974956 Iteration 2 RMS(Cart)= 0.00057673 RMS(Int)= 0.00974159 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00974159 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974159 Iteration 1 RMS(Cart)= 0.01047675 RMS(Int)= 0.00345514 Iteration 2 RMS(Cart)= 0.00371027 RMS(Int)= 0.00382997 Iteration 3 RMS(Cart)= 0.00131486 RMS(Int)= 0.00411699 Iteration 4 RMS(Cart)= 0.00046608 RMS(Int)= 0.00423359 Iteration 5 RMS(Cart)= 0.00016522 RMS(Int)= 0.00427659 Iteration 6 RMS(Cart)= 0.00005857 RMS(Int)= 0.00429204 Iteration 7 RMS(Cart)= 0.00002076 RMS(Int)= 0.00429754 Iteration 8 RMS(Cart)= 0.00000736 RMS(Int)= 0.00429949 Iteration 9 RMS(Cart)= 0.00000261 RMS(Int)= 0.00430018 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00430043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.244642 -0.515821 -0.023355 2 8 0 0.300581 0.241917 0.976085 3 6 0 1.475256 -0.232947 1.554606 4 6 0 2.513342 0.562968 1.728106 5 1 0 3.389753 0.198043 2.245398 6 1 0 2.506514 1.587672 1.379659 7 6 0 -1.505488 0.119267 -0.538860 8 1 0 -1.920993 -0.495204 -1.333219 9 1 0 -2.228741 0.222579 0.272288 10 1 0 -1.290450 1.121434 -0.914359 11 8 0 0.241170 -1.544022 -0.408682 12 1 0 1.433502 -1.265886 1.874556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367595 0.000000 3 C 2.351176 1.392854 0.000000 4 C 3.440621 2.359008 1.319547 0.000000 5 H 4.343463 3.340069 2.080444 1.081138 0.000000 6 H 3.736575 2.615353 2.099703 1.082350 1.860292 7 C 1.502935 2.360506 3.659438 4.635407 5.632201 8 H 2.127516 3.288104 4.465738 5.491335 6.441360 9 H 2.137590 2.625486 3.946066 4.972185 5.954935 10 H 2.137336 2.622730 3.947058 4.665119 5.721977 11 O 1.200703 2.260683 2.663904 3.764044 4.471298 12 H 2.642127 2.089074 1.082162 2.128898 2.471342 6 7 8 9 10 6 H 0.000000 7 C 4.683278 0.000000 8 H 5.594721 1.086842 0.000000 9 H 5.050979 1.091664 1.785379 0.000000 10 H 4.460587 1.091595 1.785090 1.759677 0.000000 11 O 4.258809 2.415428 2.574828 3.112084 3.115482 12 H 3.088539 4.047332 4.704935 4.265539 4.571353 11 12 11 O 0.000000 12 H 2.590790 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0436850 2.2819137 1.9262420 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7636441920 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.37D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.001252 -0.016613 -0.013048 Rot= 0.999968 0.006710 -0.000998 0.004172 Ang= 0.91 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.572013774 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001480283 -0.001251582 0.001582668 2 8 0.002929654 0.001774411 -0.002204054 3 6 -0.001109688 -0.001033808 0.000801007 4 6 -0.000766619 0.001001421 0.001483227 5 1 0.000080147 -0.000173844 -0.000434946 6 1 0.000020722 0.000010546 0.000064449 7 6 -0.000016857 -0.000074100 0.000041589 8 1 0.000005183 0.000022579 0.000027163 9 1 0.000012473 0.000009847 -0.000018993 10 1 0.000013411 -0.000027092 0.000006317 11 8 0.000007373 0.000010405 -0.000062143 12 1 0.000304484 -0.000268782 -0.001286283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002929654 RMS 0.000937616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002890675 RMS 0.000664068 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00600 0.01574 0.02298 0.03339 0.04306 Eigenvalues --- 0.04887 0.07282 0.07463 0.10344 0.13402 Eigenvalues --- 0.14247 0.15286 0.15912 0.16531 0.19791 Eigenvalues --- 0.21875 0.22765 0.27328 0.32669 0.34530 Eigenvalues --- 0.34650 0.34934 0.35391 0.35633 0.35922 Eigenvalues --- 0.36338 0.52365 0.63213 0.974181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.52281680D-04 EMin= 6.00436497D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01301900 RMS(Int)= 0.00023049 Iteration 2 RMS(Cart)= 0.00024693 RMS(Int)= 0.00010303 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010303 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000351 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58438 0.00016 0.00000 0.00027 0.00027 2.58465 R2 2.84014 -0.00006 0.00000 -0.00030 -0.00030 2.83983 R3 2.26900 0.00001 0.00000 0.00007 0.00007 2.26907 R4 2.63211 -0.00082 0.00000 -0.00282 -0.00282 2.62929 R5 2.49358 0.00013 0.00000 0.00068 0.00068 2.49426 R6 2.04499 -0.00014 0.00000 -0.00057 -0.00057 2.04442 R7 2.04305 -0.00008 0.00000 -0.00020 -0.00020 2.04285 R8 2.04534 -0.00001 0.00000 -0.00012 -0.00012 2.04523 R9 2.05383 -0.00003 0.00000 -0.00009 -0.00009 2.05374 R10 2.06295 -0.00002 0.00000 -0.00013 -0.00013 2.06282 R11 2.06282 -0.00002 0.00000 -0.00001 -0.00001 2.06281 A1 1.92943 -0.00002 0.00000 -0.00031 -0.00031 1.92912 A2 2.15039 0.00005 0.00000 0.00038 0.00038 2.15077 A3 2.20336 -0.00003 0.00000 -0.00007 -0.00007 2.20329 A4 2.03853 0.00024 0.00000 0.00190 0.00190 2.04043 A5 2.10882 -0.00060 0.00000 -0.00223 -0.00261 2.10621 A6 1.99949 0.00017 0.00000 0.00083 0.00045 1.99994 A7 2.17392 0.00044 0.00000 0.00349 0.00311 2.17703 A8 2.09099 -0.00012 0.00000 -0.00059 -0.00059 2.09040 A9 2.12205 0.00011 0.00000 0.00025 0.00025 2.12230 A10 2.06998 0.00002 0.00000 0.00034 0.00034 2.07032 A11 1.90976 0.00002 0.00000 0.00010 0.00010 1.90986 A12 1.91871 0.00002 0.00000 0.00024 0.00024 1.91894 A13 1.91843 -0.00003 0.00000 -0.00038 -0.00038 1.91805 A14 1.92122 -0.00001 0.00000 0.00030 0.00030 1.92153 A15 1.92085 0.00000 0.00000 -0.00025 -0.00025 1.92060 A16 1.87468 0.00000 0.00000 -0.00001 -0.00001 1.87467 D1 3.13595 -0.00011 0.00000 -0.00341 -0.00341 3.13254 D2 -0.00203 -0.00010 0.00000 -0.00378 -0.00378 -0.00580 D3 3.13838 0.00001 0.00000 0.00266 0.00266 3.14104 D4 -1.03291 0.00002 0.00000 0.00325 0.00325 -1.02966 D5 1.02713 0.00001 0.00000 0.00315 0.00315 1.03028 D6 -0.00696 -0.00001 0.00000 0.00304 0.00304 -0.00392 D7 2.10493 0.00001 0.00000 0.00363 0.00363 2.10856 D8 -2.11822 0.00000 0.00000 0.00353 0.00353 -2.11469 D9 2.30383 0.00282 0.00000 0.00000 0.00000 2.30384 D10 -0.88265 0.00289 0.00000 0.04907 0.04902 -0.83363 D11 3.06174 0.00044 0.00000 0.02668 0.02671 3.08845 D12 -0.06002 0.00008 0.00000 0.02676 0.02679 -0.03323 D13 -0.03027 0.00038 0.00000 -0.02742 -0.02744 -0.05771 D14 3.13115 0.00001 0.00000 -0.02734 -0.02736 3.10379 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.048098 0.001800 NO RMS Displacement 0.013043 0.001200 NO Predicted change in Energy=-7.640379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245607 -0.517401 -0.018609 2 8 0 0.301595 0.245211 0.976231 3 6 0 1.470399 -0.229615 1.563021 4 6 0 2.510342 0.565498 1.731749 5 1 0 3.393274 0.195227 2.233700 6 1 0 2.498479 1.593908 1.394733 7 6 0 -1.503328 0.119202 -0.539384 8 1 0 -1.922179 -0.500204 -1.328064 9 1 0 -2.225701 0.234000 0.270915 10 1 0 -1.282972 1.116640 -0.924261 11 8 0 0.236524 -1.549977 -0.396913 12 1 0 1.438977 -1.272490 1.849104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367740 0.000000 3 C 2.351394 1.391361 0.000000 4 C 3.439720 2.356258 1.319907 0.000000 5 H 4.338454 3.337994 2.080324 1.081029 0.000000 6 H 3.739675 2.611595 2.100120 1.082288 1.860331 7 C 1.502774 2.360235 3.658529 4.633224 5.627831 8 H 2.127407 3.287946 4.465555 5.490484 6.436134 9 H 2.137568 2.623894 3.942795 4.967295 5.952050 10 H 2.136919 2.623378 3.947155 4.663408 5.717429 11 O 1.200740 2.261074 2.665923 3.765194 4.464407 12 H 2.626087 2.087813 1.081859 2.130679 2.474143 6 7 8 9 10 6 H 0.000000 7 C 4.682950 0.000000 8 H 5.598316 1.086792 0.000000 9 H 5.042836 1.091598 1.785473 0.000000 10 H 4.461490 1.091591 1.784888 1.759613 0.000000 11 O 4.267370 2.415272 2.574697 3.113056 3.114131 12 H 3.089537 4.037182 4.689157 4.264980 4.561634 11 12 11 O 0.000000 12 H 2.562711 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0402624 2.2844222 1.9265462 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8198929345 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.37D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000495 -0.002658 0.004165 Rot= 0.999997 0.002197 0.000562 0.001022 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.572090033 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001375832 -0.001252075 0.001711121 2 8 0.001501428 0.002136616 -0.001296490 3 6 0.000780106 -0.001580476 -0.002875270 4 6 -0.000937710 0.000705305 0.002451929 5 1 0.000004649 -0.000004612 -0.000003353 6 1 0.000005141 -0.000004425 0.000006485 7 6 0.000005345 -0.000000034 -0.000001046 8 1 -0.000001099 -0.000000165 0.000001644 9 1 0.000001542 0.000002784 0.000000586 10 1 -0.000000192 0.000000411 -0.000003939 11 8 -0.000006597 -0.000002405 -0.000005894 12 1 0.000023221 -0.000000925 0.000014227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875270 RMS 0.000966842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003757595 RMS 0.000730814 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.63D-05 DEPred=-7.64D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 4.2437D-01 2.2155D-01 Trust test= 9.98D-01 RLast= 7.38D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.01574 0.02319 0.03337 0.04296 Eigenvalues --- 0.04888 0.07279 0.07465 0.10340 0.13399 Eigenvalues --- 0.14243 0.15275 0.15910 0.16531 0.19786 Eigenvalues --- 0.21891 0.22741 0.27327 0.32665 0.34530 Eigenvalues --- 0.34650 0.34935 0.35392 0.35634 0.35922 Eigenvalues --- 0.36337 0.52395 0.63212 0.974181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.23106876D-08 EMin= 5.99854904D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00058535 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58465 0.00001 0.00000 -0.00000 -0.00000 2.58465 R2 2.83983 -0.00000 -0.00000 -0.00003 -0.00003 2.83980 R3 2.26907 0.00000 0.00000 0.00000 0.00000 2.26907 R4 2.62929 0.00003 -0.00000 -0.00004 -0.00004 2.62926 R5 2.49426 0.00000 0.00000 0.00000 0.00000 2.49427 R6 2.04442 0.00000 -0.00000 0.00003 0.00003 2.04444 R7 2.04285 0.00000 -0.00000 0.00001 0.00001 2.04286 R8 2.04523 -0.00001 -0.00000 -0.00001 -0.00001 2.04522 R9 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R10 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R11 2.06281 0.00000 -0.00000 0.00001 0.00001 2.06282 A1 1.92912 -0.00001 -0.00000 -0.00003 -0.00003 1.92909 A2 2.15077 0.00001 0.00000 0.00005 0.00005 2.15082 A3 2.20329 -0.00001 -0.00000 -0.00002 -0.00002 2.20328 A4 2.04043 0.00004 0.00000 0.00018 0.00018 2.04061 A5 2.10621 0.00003 -0.00000 0.00017 0.00017 2.10638 A6 1.99994 0.00001 0.00000 0.00016 0.00016 2.00010 A7 2.17703 -0.00003 0.00000 -0.00033 -0.00033 2.17670 A8 2.09040 -0.00001 -0.00000 -0.00010 -0.00010 2.09029 A9 2.12230 0.00001 0.00000 0.00014 0.00014 2.12244 A10 2.07032 -0.00000 0.00000 -0.00004 -0.00004 2.07028 A11 1.90986 0.00000 0.00000 -0.00000 -0.00000 1.90986 A12 1.91894 -0.00000 0.00000 0.00004 0.00004 1.91898 A13 1.91805 0.00000 -0.00000 0.00001 0.00001 1.91806 A14 1.92153 0.00000 0.00000 0.00001 0.00001 1.92154 A15 1.92060 -0.00000 -0.00000 -0.00002 -0.00002 1.92058 A16 1.87467 -0.00000 -0.00000 -0.00004 -0.00004 1.87463 D1 3.13254 0.00001 -0.00000 0.00084 0.00084 3.13338 D2 -0.00580 0.00001 -0.00000 0.00080 0.00080 -0.00500 D3 3.14104 0.00000 0.00000 0.00058 0.00058 -3.14156 D4 -1.02966 0.00000 0.00000 0.00061 0.00061 -1.02905 D5 1.03028 0.00000 0.00000 0.00060 0.00060 1.03087 D6 -0.00392 0.00000 0.00000 0.00062 0.00062 -0.00330 D7 2.10856 0.00000 0.00000 0.00065 0.00065 2.10921 D8 -2.11469 0.00000 0.00000 0.00064 0.00064 -2.11405 D9 2.30384 0.00376 0.00000 0.00000 -0.00000 2.30383 D10 -0.83363 0.00207 0.00000 0.00008 0.00009 -0.83354 D11 3.08845 -0.00093 0.00000 0.00014 0.00014 3.08859 D12 -0.03323 -0.00093 0.00000 0.00012 0.00012 -0.03311 D13 -0.05771 0.00094 -0.00000 0.00005 0.00005 -0.05766 D14 3.10379 0.00094 -0.00000 0.00003 0.00003 3.10381 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001568 0.001800 YES RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-2.877369D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3677 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5028 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2007 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3199 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0819 -DE/DX = 0.0 ! ! R7 R(4,5) 1.081 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5302 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.23 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.9079 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.6768 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.5882 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.7345 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.771 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.599 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6205 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4268 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9473 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8962 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0953 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0422 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4106 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.4812 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.3325 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -180.0314 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.9955 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.0305 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.2246 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.8114 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.1627 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 132.0 -DE/DX = 0.0038 ! ! D10 D(1,2,3,12) -47.7633 -DE/DX = 0.0021 ! ! D11 D(2,3,4,5) 176.9551 -DE/DX = -0.0009 ! ! D12 D(2,3,4,6) -1.9041 -DE/DX = -0.0009 ! ! D13 D(12,3,4,5) -3.3068 -DE/DX = 0.0009 ! ! D14 D(12,3,4,6) 177.834 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02946611 RMS(Int)= 0.00975086 Iteration 2 RMS(Cart)= 0.00058337 RMS(Int)= 0.00974290 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00974290 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974290 Iteration 1 RMS(Cart)= 0.01040917 RMS(Int)= 0.00345671 Iteration 2 RMS(Cart)= 0.00368770 RMS(Int)= 0.00383176 Iteration 3 RMS(Cart)= 0.00130732 RMS(Int)= 0.00411904 Iteration 4 RMS(Cart)= 0.00046356 RMS(Int)= 0.00423579 Iteration 5 RMS(Cart)= 0.00016438 RMS(Int)= 0.00427886 Iteration 6 RMS(Cart)= 0.00005829 RMS(Int)= 0.00429434 Iteration 7 RMS(Cart)= 0.00002067 RMS(Int)= 0.00429985 Iteration 8 RMS(Cart)= 0.00000733 RMS(Int)= 0.00430181 Iteration 9 RMS(Cart)= 0.00000260 RMS(Int)= 0.00430250 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00430275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255689 -0.529305 -0.021218 2 8 0 0.325681 0.250693 0.940281 3 6 0 1.494909 -0.231274 1.520325 4 6 0 2.513041 0.575753 1.753907 5 1 0 3.385797 0.202744 2.271419 6 1 0 2.492556 1.615895 1.455382 7 6 0 -1.508540 0.119011 -0.539234 8 1 0 -1.955140 -0.514756 -1.300877 9 1 0 -2.213353 0.274709 0.279731 10 1 0 -1.273543 1.099074 -0.958679 11 8 0 0.197130 -1.583249 -0.376244 12 1 0 1.466954 -1.279295 1.787428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367797 0.000000 3 C 2.351546 1.391344 0.000000 4 C 3.469595 2.356310 1.320018 0.000000 5 H 4.364917 3.337445 2.080378 1.081045 0.000000 6 H 3.786170 2.612366 2.100370 1.082327 1.860321 7 C 1.502760 2.360227 3.658577 4.651905 5.644583 8 H 2.127410 3.287985 4.465690 5.521373 6.465425 9 H 2.137629 2.623661 3.942879 4.960103 5.943272 10 H 2.136931 2.623607 3.947102 4.687238 5.739895 11 O 1.200787 2.261218 2.666278 3.816055 4.513035 12 H 2.607908 2.088307 1.081884 2.129935 2.472377 6 7 8 9 10 6 H 0.000000 7 C 4.714650 0.000000 8 H 5.649659 1.086836 0.000000 9 H 5.032546 1.091654 1.785568 0.000000 10 H 4.503143 1.091642 1.784972 1.759682 0.000000 11 O 4.342621 2.415278 2.574664 3.113317 3.113996 12 H 3.089375 4.027676 4.672566 4.269981 4.550611 11 12 11 O 0.000000 12 H 2.527116 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1276902 2.2710738 1.9047419 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6366756335 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.29D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000592 -0.015677 -0.012854 Rot= 0.999968 0.006801 -0.000929 0.004213 Ang= 0.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.572603322 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376980 -0.001123211 0.001472349 2 8 0.002860346 0.001430320 -0.002201769 3 6 -0.001129149 -0.000805388 0.001053610 4 6 -0.000750545 0.000872787 0.001376555 5 1 0.000115798 -0.000161236 -0.000486482 6 1 0.000021923 0.000019188 0.000090614 7 6 -0.000016967 -0.000061223 0.000042519 8 1 0.000005805 0.000021263 0.000029051 9 1 0.000012560 0.000005302 -0.000018981 10 1 0.000013875 -0.000026536 0.000010424 11 8 -0.000067826 0.000009123 -0.000101717 12 1 0.000311159 -0.000180389 -0.001266174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860346 RMS 0.000892808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002746006 RMS 0.000626616 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00600 0.01574 0.02319 0.03337 0.04295 Eigenvalues --- 0.04888 0.07279 0.07466 0.10343 0.13400 Eigenvalues --- 0.14243 0.15283 0.15911 0.16531 0.19792 Eigenvalues --- 0.21894 0.22742 0.27327 0.32663 0.34530 Eigenvalues --- 0.34650 0.34934 0.35392 0.35634 0.35922 Eigenvalues --- 0.36337 0.52395 0.63213 0.974181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.53342077D-04 EMin= 5.99856896D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01333829 RMS(Int)= 0.00022773 Iteration 2 RMS(Cart)= 0.00024891 RMS(Int)= 0.00010123 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010123 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000386 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58476 0.00027 0.00000 0.00050 0.00050 2.58526 R2 2.83981 -0.00006 0.00000 -0.00028 -0.00028 2.83952 R3 2.26916 -0.00000 0.00000 -0.00001 -0.00001 2.26915 R4 2.62926 -0.00079 0.00000 -0.00296 -0.00296 2.62630 R5 2.49447 0.00015 0.00000 0.00072 0.00072 2.49519 R6 2.04446 -0.00015 0.00000 -0.00055 -0.00055 2.04392 R7 2.04288 -0.00008 0.00000 -0.00021 -0.00021 2.04267 R8 2.04530 -0.00001 0.00000 -0.00010 -0.00010 2.04520 R9 2.05382 -0.00004 0.00000 -0.00010 -0.00010 2.05373 R10 2.06293 -0.00002 0.00000 -0.00013 -0.00013 2.06280 R11 2.06290 -0.00002 0.00000 -0.00001 -0.00001 2.06290 A1 1.92906 -0.00009 0.00000 -0.00066 -0.00066 1.92840 A2 2.15086 0.00018 0.00000 0.00085 0.00085 2.15171 A3 2.20326 -0.00008 0.00000 -0.00019 -0.00019 2.20307 A4 2.04059 0.00049 0.00000 0.00310 0.00310 2.04370 A5 2.10616 -0.00054 0.00000 -0.00195 -0.00233 2.10384 A6 2.00069 0.00012 0.00000 0.00044 0.00007 2.00076 A7 2.17546 0.00043 0.00000 0.00349 0.00312 2.17857 A8 2.09030 -0.00012 0.00000 -0.00067 -0.00067 2.08963 A9 2.12250 0.00012 0.00000 0.00041 0.00041 2.12291 A10 2.07021 0.00001 0.00000 0.00027 0.00027 2.07048 A11 1.90983 0.00001 0.00000 0.00009 0.00009 1.90992 A12 1.91899 0.00001 0.00000 0.00022 0.00022 1.91920 A13 1.91803 -0.00003 0.00000 -0.00036 -0.00036 1.91767 A14 1.92155 -0.00001 0.00000 0.00030 0.00030 1.92185 A15 1.92061 0.00001 0.00000 -0.00022 -0.00022 1.92038 A16 1.87464 0.00001 0.00000 -0.00003 -0.00003 1.87461 D1 3.13338 -0.00011 0.00000 -0.00247 -0.00247 3.13091 D2 -0.00500 -0.00009 0.00000 -0.00275 -0.00275 -0.00776 D3 -3.14156 0.00001 0.00000 0.00307 0.00307 -3.13850 D4 -1.02905 0.00002 0.00000 0.00364 0.00364 -1.02542 D5 1.03087 0.00001 0.00000 0.00351 0.00351 1.03438 D6 -0.00330 -0.00001 0.00000 0.00337 0.00337 0.00006 D7 2.10921 0.00000 0.00000 0.00394 0.00394 2.11314 D8 -2.11405 -0.00000 0.00000 0.00381 0.00381 -2.11024 D9 2.40855 0.00255 0.00000 0.00000 0.00000 2.40855 D10 -0.77595 0.00275 0.00000 0.04857 0.04851 -0.72744 D11 3.06254 0.00056 0.00000 0.02792 0.02794 3.09049 D12 -0.05916 0.00017 0.00000 0.02735 0.02737 -0.03179 D13 -0.03163 0.00035 0.00000 -0.02565 -0.02568 -0.05730 D14 3.12985 -0.00004 0.00000 -0.02622 -0.02625 3.10361 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.046897 0.001800 NO RMS Displacement 0.013374 0.001200 NO Predicted change in Energy=-7.692638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257182 -0.531987 -0.016781 2 8 0 0.326805 0.251848 0.940373 3 6 0 1.490374 -0.228962 1.528942 4 6 0 2.509655 0.578564 1.757904 5 1 0 3.389987 0.201656 2.259276 6 1 0 2.482868 1.621826 1.471198 7 6 0 -1.506153 0.119356 -0.539909 8 1 0 -1.957076 -0.518276 -1.295685 9 1 0 -2.209461 0.287251 0.277851 10 1 0 -1.264890 1.093947 -0.968440 11 8 0 0.190534 -1.590331 -0.365118 12 1 0 1.474343 -1.284891 1.762612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368059 0.000000 3 C 2.352666 1.389779 0.000000 4 C 3.469614 2.353706 1.320400 0.000000 5 H 4.361251 3.335432 2.080228 1.080933 0.000000 6 H 3.789573 2.609065 2.100903 1.082273 1.860326 7 C 1.502611 2.359773 3.657957 4.649466 5.640425 8 H 2.127304 3.287729 4.466221 5.520792 6.461202 9 H 2.137604 2.621609 3.939604 4.954339 5.940302 10 H 2.136537 2.624156 3.946959 4.684631 5.734302 11 O 1.200783 2.261969 2.670276 3.819640 4.509453 12 H 2.594471 2.086741 1.081593 2.131750 2.475115 6 7 8 9 10 6 H 0.000000 7 C 4.713200 0.000000 8 H 5.652325 1.086785 0.000000 9 H 5.022261 1.091587 1.785661 0.000000 10 H 4.502908 1.091639 1.784789 1.759606 0.000000 11 O 4.352563 2.415021 2.574391 3.114273 3.112492 12 H 3.090477 4.019560 4.659990 4.271598 4.541025 11 12 11 O 0.000000 12 H 2.503736 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1204945 2.2727128 1.9043233 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6707057901 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.29D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.001018 -0.003766 0.003947 Rot= 0.999997 0.002191 0.000567 0.001092 Ang= 0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.572680232 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001286090 -0.001078946 0.001664667 2 8 0.001363147 0.001811832 -0.001319336 3 6 0.000826661 -0.001245305 -0.002644343 4 6 -0.000948467 0.000523041 0.002287726 5 1 0.000009284 -0.000007292 -0.000009374 6 1 0.000007721 -0.000004148 0.000011620 7 6 0.000002415 0.000010392 -0.000008294 8 1 -0.000001852 -0.000000330 0.000001796 9 1 0.000002588 -0.000001327 0.000001130 10 1 0.000000629 -0.000001491 -0.000002953 11 8 -0.000002617 -0.000001077 -0.000002004 12 1 0.000026582 -0.000005349 0.000019365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644343 RMS 0.000883587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003498465 RMS 0.000680527 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.69D-05 DEPred=-7.69D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 4.2437D-01 2.1961D-01 Trust test= 1.00D+00 RLast= 7.32D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01572 0.02346 0.03334 0.04269 Eigenvalues --- 0.04889 0.07277 0.07468 0.10340 0.13397 Eigenvalues --- 0.14239 0.15272 0.15910 0.16532 0.19786 Eigenvalues --- 0.21897 0.22739 0.27328 0.32672 0.34531 Eigenvalues --- 0.34650 0.34938 0.35392 0.35634 0.35923 Eigenvalues --- 0.36340 0.52425 0.63212 0.974181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.57474704D-08 EMin= 5.99368585D-03 Quartic linear search produced a step of 0.00168. Iteration 1 RMS(Cart)= 0.00064186 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58526 0.00001 0.00000 -0.00000 -0.00000 2.58525 R2 2.83952 0.00000 -0.00000 -0.00002 -0.00002 2.83950 R3 2.26915 0.00000 -0.00000 0.00000 0.00000 2.26915 R4 2.62630 0.00005 -0.00000 0.00003 0.00002 2.62633 R5 2.49519 -0.00001 0.00000 -0.00002 -0.00001 2.49518 R6 2.04392 0.00001 -0.00000 0.00004 0.00004 2.04395 R7 2.04267 0.00001 -0.00000 0.00002 0.00002 2.04269 R8 2.04520 -0.00001 -0.00000 -0.00001 -0.00001 2.04518 R9 2.05373 -0.00000 -0.00000 -0.00000 -0.00000 2.05372 R10 2.06280 -0.00000 -0.00000 0.00000 0.00000 2.06280 R11 2.06290 -0.00000 -0.00000 0.00000 0.00000 2.06290 A1 1.92840 -0.00000 -0.00000 -0.00001 -0.00001 1.92839 A2 2.15171 0.00001 0.00000 0.00001 0.00001 2.15173 A3 2.20307 -0.00000 -0.00000 -0.00000 -0.00000 2.20306 A4 2.04370 0.00001 0.00001 0.00004 0.00004 2.04374 A5 2.10384 0.00003 -0.00000 0.00017 0.00017 2.10400 A6 2.00076 0.00001 0.00000 0.00018 0.00018 2.00094 A7 2.17857 -0.00004 0.00001 -0.00035 -0.00035 2.17823 A8 2.08963 -0.00001 -0.00000 -0.00011 -0.00012 2.08952 A9 2.12291 0.00002 0.00000 0.00019 0.00019 2.12310 A10 2.07048 -0.00001 0.00000 -0.00007 -0.00007 2.07041 A11 1.90992 0.00000 0.00000 0.00000 0.00000 1.90992 A12 1.91920 -0.00000 0.00000 0.00001 0.00001 1.91921 A13 1.91767 0.00000 -0.00000 0.00001 0.00001 1.91768 A14 1.92185 0.00000 0.00000 -0.00001 -0.00001 1.92184 A15 1.92038 -0.00000 -0.00000 -0.00000 -0.00000 1.92038 A16 1.87461 0.00000 -0.00000 -0.00001 -0.00001 1.87460 D1 3.13091 0.00002 -0.00000 0.00102 0.00101 3.13192 D2 -0.00776 0.00001 -0.00000 0.00096 0.00095 -0.00680 D3 -3.13850 0.00000 0.00001 0.00046 0.00047 -3.13803 D4 -1.02542 -0.00000 0.00001 0.00046 0.00047 -1.02495 D5 1.03438 -0.00000 0.00001 0.00046 0.00047 1.03485 D6 0.00006 0.00000 0.00001 0.00053 0.00053 0.00060 D7 2.11314 0.00000 0.00001 0.00053 0.00053 2.11368 D8 -2.11024 0.00000 0.00001 0.00053 0.00053 -2.10971 D9 2.40855 0.00350 0.00000 0.00000 -0.00000 2.40855 D10 -0.72744 0.00193 0.00008 0.00007 0.00015 -0.72729 D11 3.09049 -0.00086 0.00005 0.00028 0.00033 3.09082 D12 -0.03179 -0.00086 0.00005 0.00020 0.00025 -0.03154 D13 -0.05730 0.00088 -0.00004 0.00021 0.00017 -0.05714 D14 3.10361 0.00087 -0.00004 0.00013 0.00009 3.10369 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001618 0.001800 YES RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-3.553127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3681 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3898 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3204 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0816 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0809 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.4894 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.284 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2263 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.0952 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.541 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.635 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.8231 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.7272 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.6339 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6299 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4304 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9622 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8744 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1139 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.03 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4073 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.3879 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.4444 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.8225 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.752 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.2659 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.0036 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.0742 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.908 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 138.0 -DE/DX = 0.0035 ! ! D10 D(1,2,3,12) -41.6793 -DE/DX = 0.0019 ! ! D11 D(2,3,4,5) 177.0718 -DE/DX = -0.0009 ! ! D12 D(2,3,4,6) -1.8213 -DE/DX = -0.0009 ! ! D13 D(12,3,4,5) -3.2833 -DE/DX = 0.0009 ! ! D14 D(12,3,4,6) 177.8236 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02926345 RMS(Int)= 0.00975282 Iteration 2 RMS(Cart)= 0.00058960 RMS(Int)= 0.00974488 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00974488 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974488 Iteration 1 RMS(Cart)= 0.01034491 RMS(Int)= 0.00345889 Iteration 2 RMS(Cart)= 0.00366695 RMS(Int)= 0.00383425 Iteration 3 RMS(Cart)= 0.00130060 RMS(Int)= 0.00412190 Iteration 4 RMS(Cart)= 0.00046139 RMS(Int)= 0.00423886 Iteration 5 RMS(Cart)= 0.00016369 RMS(Int)= 0.00428203 Iteration 6 RMS(Cart)= 0.00005807 RMS(Int)= 0.00429755 Iteration 7 RMS(Cart)= 0.00002060 RMS(Int)= 0.00430308 Iteration 8 RMS(Cart)= 0.00000731 RMS(Int)= 0.00430504 Iteration 9 RMS(Cart)= 0.00000259 RMS(Int)= 0.00430574 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00430599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266505 -0.542545 -0.018392 2 8 0 0.350980 0.257579 0.903699 3 6 0 1.515417 -0.229246 1.485605 4 6 0 2.510812 0.587222 1.779361 5 1 0 3.380878 0.207290 2.296176 6 1 0 2.473885 1.640026 1.531099 7 6 0 -1.510858 0.119116 -0.539550 8 1 0 -1.988892 -0.531780 -1.266888 9 1 0 -2.195408 0.327457 0.284870 10 1 0 -1.256993 1.074553 -1.002661 11 8 0 0.152637 -1.620433 -0.341610 12 1 0 1.503851 -1.289240 1.700514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368115 0.000000 3 C 2.352745 1.389793 0.000000 4 C 3.495966 2.353789 1.320502 0.000000 5 H 4.384390 3.334936 2.080272 1.080953 0.000000 6 H 3.830701 2.609888 2.101168 1.082309 1.860299 7 C 1.502604 2.359785 3.657998 4.665866 5.654927 8 H 2.127316 3.287786 4.466310 5.547894 6.486607 9 H 2.137648 2.621436 3.939784 4.944642 5.929144 10 H 2.136553 2.624354 3.946849 4.708874 5.757110 11 O 1.200830 2.262093 2.670447 3.864357 4.551925 12 H 2.578052 2.087264 1.081622 2.131032 2.473387 6 7 8 9 10 6 H 0.000000 7 C 4.741195 0.000000 8 H 5.697530 1.086831 0.000000 9 H 5.007815 1.091642 1.785746 0.000000 10 H 4.545234 1.091686 1.784880 1.759691 0.000000 11 O 4.418804 2.415042 2.574383 3.114493 3.112394 12 H 3.090350 4.011213 4.645263 4.278115 4.529562 11 12 11 O 0.000000 12 H 2.470979 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2033968 2.2612451 1.8850360 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5152457574 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.13D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000162 -0.014598 -0.012586 Rot= 0.999967 0.006879 -0.000861 0.004239 Ang= 0.93 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.573144991 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001242283 -0.000974146 0.001335192 2 8 0.002721035 0.001097008 -0.002178735 3 6 -0.001155865 -0.000591618 0.001348804 4 6 -0.000701443 0.000739456 0.001211520 5 1 0.000154848 -0.000143502 -0.000535401 6 1 0.000013350 0.000023595 0.000119697 7 6 -0.000014085 -0.000051623 0.000039275 8 1 0.000006470 0.000021235 0.000030625 9 1 0.000012882 0.000001861 -0.000018821 10 1 0.000012636 -0.000024953 0.000014279 11 8 -0.000126607 0.000007904 -0.000124354 12 1 0.000319064 -0.000105217 -0.001242083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721035 RMS 0.000844624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002566913 RMS 0.000581740 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.01572 0.02345 0.03334 0.04268 Eigenvalues --- 0.04889 0.07277 0.07468 0.10343 0.13398 Eigenvalues --- 0.14240 0.15281 0.15911 0.16532 0.19792 Eigenvalues --- 0.21900 0.22740 0.27328 0.32669 0.34531 Eigenvalues --- 0.34650 0.34937 0.35392 0.35634 0.35923 Eigenvalues --- 0.36340 0.52425 0.63213 0.974181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.55988631D-04 EMin= 5.99372708D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01419258 RMS(Int)= 0.00023490 Iteration 2 RMS(Cart)= 0.00025530 RMS(Int)= 0.00010062 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010062 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000417 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58536 0.00035 0.00000 0.00062 0.00062 2.58598 R2 2.83951 -0.00006 0.00000 -0.00027 -0.00027 2.83924 R3 2.26924 -0.00002 0.00000 -0.00005 -0.00005 2.26919 R4 2.62633 -0.00074 0.00000 -0.00292 -0.00292 2.62341 R5 2.49539 0.00016 0.00000 0.00072 0.00072 2.49610 R6 2.04397 -0.00015 0.00000 -0.00050 -0.00050 2.04347 R7 2.04271 -0.00008 0.00000 -0.00020 -0.00020 2.04250 R8 2.04527 -0.00000 0.00000 -0.00010 -0.00010 2.04517 R9 2.05381 -0.00004 0.00000 -0.00010 -0.00010 2.05371 R10 2.06290 -0.00002 0.00000 -0.00013 -0.00013 2.06278 R11 2.06299 -0.00003 0.00000 -0.00001 -0.00001 2.06298 A1 1.92837 -0.00015 0.00000 -0.00089 -0.00089 1.92748 A2 2.15177 0.00027 0.00000 0.00118 0.00118 2.15295 A3 2.20304 -0.00012 0.00000 -0.00029 -0.00029 2.20276 A4 2.04372 0.00066 0.00000 0.00384 0.00384 2.04756 A5 2.10381 -0.00048 0.00000 -0.00167 -0.00204 2.10177 A6 2.00150 0.00008 0.00000 0.00010 -0.00027 2.00123 A7 2.17706 0.00042 0.00000 0.00347 0.00310 2.18016 A8 2.08953 -0.00012 0.00000 -0.00073 -0.00073 2.08880 A9 2.12316 0.00013 0.00000 0.00056 0.00056 2.12372 A10 2.07035 -0.00000 0.00000 0.00018 0.00018 2.07053 A11 1.90990 0.00001 0.00000 0.00008 0.00008 1.90998 A12 1.91921 0.00001 0.00000 0.00019 0.00019 1.91940 A13 1.91765 -0.00003 0.00000 -0.00033 -0.00033 1.91732 A14 1.92185 -0.00001 0.00000 0.00029 0.00029 1.92214 A15 1.92041 0.00001 0.00000 -0.00018 -0.00018 1.92022 A16 1.87461 0.00001 0.00000 -0.00005 -0.00005 1.87456 D1 3.13192 -0.00010 0.00000 -0.00090 -0.00090 3.13102 D2 -0.00681 -0.00007 0.00000 -0.00112 -0.00112 -0.00792 D3 -3.13803 0.00002 0.00000 0.00344 0.00344 -3.13459 D4 -1.02495 0.00002 0.00000 0.00396 0.00396 -1.02099 D5 1.03485 0.00001 0.00000 0.00382 0.00382 1.03867 D6 0.00060 -0.00001 0.00000 0.00366 0.00366 0.00426 D7 2.11368 -0.00000 0.00000 0.00419 0.00419 2.11787 D8 -2.10971 -0.00001 0.00000 0.00404 0.00404 -2.10567 D9 2.51327 0.00221 0.00000 0.00000 0.00000 2.51327 D10 -0.66967 0.00257 0.00000 0.04835 0.04829 -0.62137 D11 3.06477 0.00070 0.00000 0.02939 0.02941 3.09418 D12 -0.05758 0.00028 0.00000 0.02826 0.02829 -0.02930 D13 -0.03110 0.00031 0.00000 -0.02398 -0.02400 -0.05511 D14 3.12973 -0.00010 0.00000 -0.02510 -0.02513 3.10460 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.046901 0.001800 NO RMS Displacement 0.014239 0.001200 NO Predicted change in Energy=-7.826128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268680 -0.546142 -0.013749 2 8 0 0.351833 0.256840 0.904301 3 6 0 1.511171 -0.227944 1.494346 4 6 0 2.507018 0.590207 1.783560 5 1 0 3.386095 0.207767 2.282751 6 1 0 2.462178 1.645610 1.548201 7 6 0 -1.508188 0.119866 -0.540476 8 1 0 -1.991229 -0.533896 -1.261832 9 1 0 -2.190814 0.341133 0.282081 10 1 0 -1.247077 1.068995 -1.012436 11 8 0 0.144090 -1.628452 -0.330219 12 1 0 1.513407 -1.293985 1.675695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368442 0.000000 3 C 2.354458 1.388249 0.000000 4 C 3.496585 2.351394 1.320881 0.000000 5 H 4.381743 3.333059 2.080088 1.080847 0.000000 6 H 3.834195 2.607076 2.101790 1.082257 1.860264 7 C 1.502462 2.359199 3.657596 4.663073 5.650872 8 H 2.127213 3.287451 4.467318 5.547274 6.483035 9 H 2.137610 2.619030 3.936767 4.938229 5.926414 10 H 2.136189 2.624878 3.946383 4.705322 5.750326 11 O 1.200802 2.263078 2.675699 3.869617 4.550814 12 H 2.566968 2.085512 1.081358 2.132857 2.476032 6 7 8 9 10 6 H 0.000000 7 C 4.738594 0.000000 8 H 5.699067 1.086779 0.000000 9 H 4.995504 1.091575 1.785827 0.000000 10 H 4.543998 1.091682 1.784718 1.759601 0.000000 11 O 4.429613 2.414715 2.574013 3.115438 3.110785 12 H 3.091543 4.005050 4.635652 4.282175 4.519955 11 12 11 O 0.000000 12 H 2.451650 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1929940 2.2623165 1.8841625 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5329604927 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.12D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.001629 -0.004837 0.004109 Rot= 0.999997 0.002276 0.000578 0.001211 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.573223182 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001168556 -0.000904967 0.001573990 2 8 0.001207838 0.001488761 -0.001295904 3 6 0.000837942 -0.000926486 -0.002367687 4 6 -0.000918303 0.000353060 0.002078228 5 1 0.000010916 -0.000009522 -0.000016045 6 1 0.000002862 -0.000003190 0.000014421 7 6 -0.000000925 0.000014415 -0.000013055 8 1 -0.000002205 0.000000054 0.000001050 9 1 0.000003548 -0.000003447 0.000001876 10 1 0.000001033 -0.000002505 -0.000002034 11 8 0.000003776 0.000004112 -0.000000560 12 1 0.000022074 -0.000010285 0.000025718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367687 RMS 0.000790085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003173834 RMS 0.000617523 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.82D-05 DEPred=-7.83D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 4.2437D-01 2.1919D-01 Trust test= 9.99D-01 RLast= 7.31D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01570 0.02379 0.03328 0.04228 Eigenvalues --- 0.04890 0.07275 0.07470 0.10339 0.13394 Eigenvalues --- 0.14236 0.15269 0.15909 0.16532 0.19786 Eigenvalues --- 0.21897 0.22773 0.27329 0.32689 0.34532 Eigenvalues --- 0.34651 0.34941 0.35393 0.35634 0.35923 Eigenvalues --- 0.36348 0.52445 0.63212 0.974191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.69264284D-08 EMin= 5.99085751D-03 Quartic linear search produced a step of 0.00092. Iteration 1 RMS(Cart)= 0.00053336 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58598 0.00000 0.00000 0.00001 0.00001 2.58599 R2 2.83924 0.00001 -0.00000 -0.00000 -0.00000 2.83924 R3 2.26919 -0.00000 -0.00000 0.00000 0.00000 2.26919 R4 2.62341 0.00006 -0.00000 0.00008 0.00007 2.62348 R5 2.49610 -0.00002 0.00000 -0.00003 -0.00003 2.49608 R6 2.04347 0.00001 -0.00000 0.00005 0.00005 2.04352 R7 2.04250 0.00000 -0.00000 0.00002 0.00001 2.04252 R8 2.04517 -0.00001 -0.00000 -0.00001 -0.00001 2.04516 R9 2.05371 0.00000 -0.00000 -0.00000 -0.00000 2.05371 R10 2.06278 -0.00000 -0.00000 0.00000 0.00000 2.06278 R11 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 A1 1.92748 0.00000 -0.00000 0.00001 0.00001 1.92749 A2 2.15295 -0.00000 0.00000 -0.00002 -0.00002 2.15293 A3 2.20276 0.00000 -0.00000 0.00001 0.00001 2.20277 A4 2.04756 -0.00002 0.00000 -0.00012 -0.00012 2.04744 A5 2.10177 0.00003 -0.00000 0.00015 0.00015 2.10192 A6 2.00123 0.00001 -0.00000 0.00016 0.00016 2.00139 A7 2.18016 -0.00003 0.00000 -0.00031 -0.00030 2.17986 A8 2.08880 -0.00001 -0.00000 -0.00010 -0.00010 2.08869 A9 2.12372 0.00001 0.00000 0.00015 0.00015 2.12386 A10 2.07053 -0.00000 0.00000 -0.00004 -0.00004 2.07049 A11 1.90998 0.00000 0.00000 0.00001 0.00001 1.90999 A12 1.91940 -0.00001 0.00000 -0.00001 -0.00001 1.91939 A13 1.91732 -0.00000 -0.00000 -0.00000 -0.00000 1.91732 A14 1.92214 0.00000 0.00000 -0.00001 -0.00001 1.92213 A15 1.92022 -0.00000 -0.00000 0.00001 0.00001 1.92023 A16 1.87456 0.00000 -0.00000 0.00001 0.00001 1.87457 D1 3.13102 0.00002 -0.00000 0.00084 0.00084 3.13186 D2 -0.00792 0.00001 -0.00000 0.00072 0.00072 -0.00720 D3 -3.13459 -0.00000 0.00000 0.00031 0.00031 -3.13428 D4 -1.02099 -0.00000 0.00000 0.00030 0.00030 -1.02069 D5 1.03867 -0.00000 0.00000 0.00030 0.00030 1.03897 D6 0.00426 0.00001 0.00000 0.00043 0.00043 0.00469 D7 2.11787 0.00000 0.00000 0.00041 0.00042 2.11828 D8 -2.10567 0.00001 0.00000 0.00042 0.00042 -2.10525 D9 2.51327 0.00317 0.00000 0.00000 -0.00000 2.51327 D10 -0.62137 0.00175 0.00004 0.00001 0.00005 -0.62132 D11 3.09418 -0.00077 0.00003 0.00044 0.00047 3.09465 D12 -0.02930 -0.00078 0.00003 0.00028 0.00031 -0.02899 D13 -0.05511 0.00081 -0.00002 0.00043 0.00041 -0.05470 D14 3.10460 0.00080 -0.00002 0.00028 0.00025 3.10485 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001530 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-3.619537D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3882 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.3209 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0814 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0808 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.4364 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.3548 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.3165 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.4227 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.662 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.914 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.6794 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.6801 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6326 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4339 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9737 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8546 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1305 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0207 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4046 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.3942 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.454 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.5988 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.4982 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.5113 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.2441 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.3447 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.6458 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 144.0 -DE/DX = 0.0032 ! ! D10 D(1,2,3,12) -35.6022 -DE/DX = 0.0018 ! ! D11 D(2,3,4,5) 177.2835 -DE/DX = -0.0008 ! ! D12 D(2,3,4,6) -1.6785 -DE/DX = -0.0008 ! ! D13 D(12,3,4,5) -3.1574 -DE/DX = 0.0008 ! ! D14 D(12,3,4,6) 177.8806 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02907041 RMS(Int)= 0.00975549 Iteration 2 RMS(Cart)= 0.00059518 RMS(Int)= 0.00974756 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00974756 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974756 Iteration 1 RMS(Cart)= 0.01028683 RMS(Int)= 0.00346181 Iteration 2 RMS(Cart)= 0.00364909 RMS(Int)= 0.00383758 Iteration 3 RMS(Cart)= 0.00129510 RMS(Int)= 0.00412572 Iteration 4 RMS(Cart)= 0.00045971 RMS(Int)= 0.00424296 Iteration 5 RMS(Cart)= 0.00016319 RMS(Int)= 0.00428625 Iteration 6 RMS(Cart)= 0.00005793 RMS(Int)= 0.00430183 Iteration 7 RMS(Cart)= 0.00002056 RMS(Int)= 0.00430738 Iteration 8 RMS(Cart)= 0.00000730 RMS(Int)= 0.00430935 Iteration 9 RMS(Cart)= 0.00000259 RMS(Int)= 0.00431005 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00431030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277098 -0.555214 -0.014406 2 8 0 0.376106 0.262990 0.866886 3 6 0 1.536632 -0.226816 1.450509 4 6 0 2.506653 0.597153 1.804226 5 1 0 3.375359 0.211412 2.318837 6 1 0 2.450231 1.659816 1.606936 7 6 0 -1.512396 0.119546 -0.539884 8 1 0 -2.021750 -0.546378 -1.231473 9 1 0 -2.175183 0.380608 0.287289 10 1 0 -1.240872 1.047828 -1.046281 11 8 0 0.108066 -1.655129 -0.304005 12 1 0 1.544056 -1.295814 1.613589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368506 0.000000 3 C 2.354451 1.388289 0.000000 4 C 3.519182 2.351490 1.320977 0.000000 5 H 4.401384 3.332618 2.080133 1.080865 0.000000 6 H 3.869552 2.607833 2.102026 1.082294 1.860252 7 C 1.502461 2.359241 3.657623 4.677148 5.663115 8 H 2.127237 3.287536 4.467351 5.570418 6.504439 9 H 2.137640 2.618938 3.936955 4.926213 5.913064 10 H 2.136205 2.625033 3.946290 4.729952 5.773491 11 O 1.200847 2.263186 2.675668 3.907766 4.586772 12 H 2.552540 2.086036 1.081391 2.132196 2.474424 6 7 8 9 10 6 H 0.000000 7 C 4.762739 0.000000 8 H 5.737810 1.086826 0.000000 9 H 4.977177 1.091630 1.785912 0.000000 10 H 4.586757 1.091728 1.784813 1.759696 0.000000 11 O 4.486234 2.414748 2.574032 3.115618 3.110721 12 H 3.091431 3.997823 4.622878 4.289778 4.508147 11 12 11 O 0.000000 12 H 2.422466 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2690690 2.2526751 1.8676199 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4044656317 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.82D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.001002 -0.013380 -0.012322 Rot= 0.999967 0.006923 -0.000798 0.004240 Ang= 0.93 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.573629072 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001078843 -0.000811831 0.001175699 2 8 0.002518559 0.000797330 -0.002132662 3 6 -0.001193312 -0.000411948 0.001664473 4 6 -0.000624002 0.000602820 0.000998904 5 1 0.000196863 -0.000117954 -0.000579229 6 1 -0.000002127 0.000023402 0.000148943 7 6 -0.000009920 -0.000043286 0.000033784 8 1 0.000006934 0.000021395 0.000031376 9 1 0.000012912 -0.000001667 -0.000018561 10 1 0.000010034 -0.000023025 0.000017886 11 8 -0.000165247 0.000008291 -0.000130341 12 1 0.000328149 -0.000043526 -0.001210273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518559 RMS 0.000797266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354890 RMS 0.000530265 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.01570 0.02379 0.03328 0.04227 Eigenvalues --- 0.04890 0.07275 0.07471 0.10342 0.13396 Eigenvalues --- 0.14237 0.15278 0.15910 0.16532 0.19792 Eigenvalues --- 0.21899 0.22773 0.27329 0.32686 0.34532 Eigenvalues --- 0.34651 0.34940 0.35393 0.35634 0.35923 Eigenvalues --- 0.36347 0.52444 0.63213 0.974181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58063974D-04 EMin= 5.99091306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01505228 RMS(Int)= 0.00024385 Iteration 2 RMS(Cart)= 0.00026037 RMS(Int)= 0.00009959 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009959 Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000447 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58610 0.00038 0.00000 0.00065 0.00065 2.58675 R2 2.83924 -0.00006 0.00000 -0.00025 -0.00025 2.83899 R3 2.26927 -0.00003 0.00000 -0.00008 -0.00008 2.26920 R4 2.62349 -0.00067 0.00000 -0.00271 -0.00271 2.62077 R5 2.49629 0.00015 0.00000 0.00067 0.00067 2.49695 R6 2.04353 -0.00014 0.00000 -0.00042 -0.00042 2.04311 R7 2.04254 -0.00008 0.00000 -0.00018 -0.00018 2.04235 R8 2.04524 -0.00000 0.00000 -0.00010 -0.00010 2.04514 R9 2.05380 -0.00004 0.00000 -0.00010 -0.00010 2.05370 R10 2.06288 -0.00002 0.00000 -0.00012 -0.00012 2.06276 R11 2.06307 -0.00003 0.00000 -0.00001 -0.00001 2.06305 A1 1.92747 -0.00018 0.00000 -0.00099 -0.00099 1.92647 A2 2.15297 0.00032 0.00000 0.00134 0.00134 2.15430 A3 2.20275 -0.00015 0.00000 -0.00034 -0.00034 2.20241 A4 2.04743 0.00074 0.00000 0.00404 0.00404 2.05147 A5 2.10174 -0.00042 0.00000 -0.00138 -0.00175 2.09999 A6 2.00194 0.00004 0.00000 -0.00025 -0.00062 2.00132 A7 2.17875 0.00040 0.00000 0.00347 0.00310 2.18185 A8 2.08870 -0.00011 0.00000 -0.00074 -0.00074 2.08796 A9 2.12392 0.00013 0.00000 0.00063 0.00063 2.12455 A10 2.07042 -0.00001 0.00000 0.00014 0.00014 2.07056 A11 1.90997 0.00001 0.00000 0.00008 0.00008 1.91005 A12 1.91939 0.00001 0.00000 0.00014 0.00014 1.91953 A13 1.91730 -0.00003 0.00000 -0.00029 -0.00029 1.91701 A14 1.92214 -0.00001 0.00000 0.00026 0.00026 1.92240 A15 1.92025 0.00001 0.00000 -0.00015 -0.00015 1.92011 A16 1.87459 0.00001 0.00000 -0.00006 -0.00006 1.87453 D1 3.13186 -0.00008 0.00000 0.00053 0.00053 3.13238 D2 -0.00720 -0.00006 0.00000 0.00033 0.00033 -0.00688 D3 -3.13428 0.00002 0.00000 0.00357 0.00357 -3.13071 D4 -1.02069 0.00002 0.00000 0.00403 0.00403 -1.01665 D5 1.03897 0.00001 0.00000 0.00388 0.00388 1.04285 D6 0.00469 -0.00001 0.00000 0.00378 0.00378 0.00847 D7 2.11828 -0.00001 0.00000 0.00424 0.00424 2.12253 D8 -2.10525 -0.00001 0.00000 0.00409 0.00409 -2.10116 D9 2.61799 0.00181 0.00000 0.00000 0.00000 2.61799 D10 -0.56365 0.00235 0.00000 0.04803 0.04797 -0.51568 D11 3.06860 0.00084 0.00000 0.03091 0.03093 3.09954 D12 -0.05503 0.00041 0.00000 0.02927 0.02930 -0.02573 D13 -0.02866 0.00025 0.00000 -0.02215 -0.02218 -0.05084 D14 3.13089 -0.00018 0.00000 -0.02378 -0.02381 3.10708 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.047097 0.001800 NO RMS Displacement 0.015103 0.001200 NO Predicted change in Energy=-7.931492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279896 -0.559288 -0.009323 2 8 0 0.376521 0.261002 0.868171 3 6 0 1.532562 -0.226355 1.459286 4 6 0 2.502617 0.600045 1.808525 5 1 0 3.381836 0.213066 2.303784 6 1 0 2.436806 1.664656 1.625447 7 6 0 -1.509532 0.120562 -0.541103 8 1 0 -2.024173 -0.547368 -1.226734 9 1 0 -2.170158 0.394887 0.283416 10 1 0 -1.230138 1.041788 -1.056016 11 8 0 0.098060 -1.663479 -0.291897 12 1 0 1.555299 -1.299514 1.588667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368851 0.000000 3 C 2.356408 1.386854 0.000000 4 C 3.520086 2.349362 1.321330 0.000000 5 H 4.399463 3.330945 2.079923 1.080768 0.000000 6 H 3.872838 2.605472 2.102663 1.082241 1.860198 7 C 1.502329 2.358596 3.657355 4.674185 5.659277 8 H 2.127142 3.287160 4.468570 5.569667 6.501365 9 H 2.137577 2.616379 3.934304 4.919642 5.910971 10 H 2.135877 2.625543 3.945560 4.725906 5.765876 11 O 1.200807 2.264271 2.681373 3.913721 4.587173 12 H 2.543511 2.084188 1.081169 2.134028 2.476999 6 7 8 9 10 6 H 0.000000 7 C 4.759386 0.000000 8 H 5.738320 1.086773 0.000000 9 H 4.963615 1.091564 1.785976 0.000000 10 H 4.585268 1.091721 1.784673 1.759601 0.000000 11 O 4.496935 2.414386 2.573616 3.116516 3.109093 12 H 3.092687 3.993210 4.615715 4.295778 4.498300 11 12 11 O 0.000000 12 H 2.406769 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2571432 2.2533950 1.8665548 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4119980708 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.80D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002123 -0.005546 0.004426 Rot= 0.999996 0.002380 0.000594 0.001335 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.573708099 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001027048 -0.000725972 0.001435524 2 8 0.001031950 0.001166313 -0.001223819 3 6 0.000810984 -0.000627604 -0.002047820 4 6 -0.000856371 0.000193302 0.001821807 5 1 0.000011522 -0.000007958 -0.000020001 6 1 -0.000000428 -0.000001691 0.000014862 7 6 -0.000000486 0.000013991 -0.000016421 8 1 -0.000002455 0.000000555 0.000000533 9 1 0.000003039 -0.000004638 0.000002377 10 1 0.000000164 -0.000001835 -0.000000829 11 8 0.000009536 0.000009249 0.000000893 12 1 0.000019593 -0.000013713 0.000032894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047820 RMS 0.000685232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785309 RMS 0.000542148 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.90D-05 DEPred=-7.93D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 4.2437D-01 2.1861D-01 Trust test= 9.96D-01 RLast= 7.29D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01569 0.02419 0.03319 0.04182 Eigenvalues --- 0.04892 0.07274 0.07473 0.10339 0.13392 Eigenvalues --- 0.14234 0.15267 0.15909 0.16532 0.19785 Eigenvalues --- 0.21896 0.22833 0.27330 0.32715 0.34533 Eigenvalues --- 0.34651 0.34943 0.35393 0.35635 0.35923 Eigenvalues --- 0.36359 0.52457 0.63213 0.974191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.35048943D-08 EMin= 5.99143469D-03 Quartic linear search produced a step of -0.00179. Iteration 1 RMS(Cart)= 0.00039369 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58675 0.00000 -0.00000 0.00002 0.00002 2.58678 R2 2.83899 0.00001 0.00000 0.00000 0.00000 2.83899 R3 2.26920 -0.00001 0.00000 -0.00000 -0.00000 2.26919 R4 2.62077 0.00006 0.00000 0.00010 0.00011 2.62088 R5 2.49695 -0.00002 -0.00000 -0.00004 -0.00004 2.49691 R6 2.04311 0.00002 0.00000 0.00005 0.00005 2.04316 R7 2.04235 0.00000 0.00000 0.00001 0.00001 2.04236 R8 2.04514 -0.00000 0.00000 -0.00001 -0.00001 2.04513 R9 2.05370 0.00000 0.00000 0.00000 0.00000 2.05370 R10 2.06276 -0.00000 0.00000 0.00000 0.00000 2.06276 R11 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 A1 1.92647 0.00001 0.00000 0.00003 0.00003 1.92651 A2 2.15430 -0.00001 -0.00000 -0.00005 -0.00006 2.15425 A3 2.20241 0.00001 0.00000 0.00002 0.00002 2.20243 A4 2.05147 -0.00005 -0.00001 -0.00022 -0.00022 2.05124 A5 2.09999 0.00003 0.00000 0.00013 0.00013 2.10012 A6 2.00132 0.00002 0.00000 0.00015 0.00015 2.00147 A7 2.18185 -0.00003 -0.00001 -0.00028 -0.00028 2.18156 A8 2.08796 -0.00001 0.00000 -0.00008 -0.00008 2.08788 A9 2.12455 0.00001 -0.00000 0.00010 0.00010 2.12466 A10 2.07056 -0.00000 -0.00000 -0.00002 -0.00002 2.07054 A11 1.91005 0.00000 -0.00000 0.00001 0.00001 1.91006 A12 1.91953 -0.00001 -0.00000 -0.00003 -0.00003 1.91951 A13 1.91701 0.00000 0.00000 0.00000 0.00000 1.91702 A14 1.92240 0.00000 -0.00000 -0.00002 -0.00002 1.92238 A15 1.92011 -0.00000 0.00000 0.00001 0.00001 1.92012 A16 1.87453 0.00000 0.00000 0.00002 0.00002 1.87455 D1 3.13238 0.00001 -0.00000 0.00055 0.00055 3.13293 D2 -0.00688 0.00000 -0.00000 0.00039 0.00039 -0.00648 D3 -3.13071 -0.00000 -0.00001 0.00009 0.00009 -3.13062 D4 -1.01665 -0.00001 -0.00001 0.00007 0.00006 -1.01659 D5 1.04285 -0.00000 -0.00001 0.00007 0.00007 1.04291 D6 0.00847 0.00001 -0.00001 0.00026 0.00025 0.00873 D7 2.12253 0.00000 -0.00001 0.00023 0.00022 2.12275 D8 -2.10116 0.00001 -0.00001 0.00024 0.00023 -2.10093 D9 2.61799 0.00279 -0.00000 0.00000 -0.00000 2.61799 D10 -0.51568 0.00154 -0.00009 -0.00005 -0.00014 -0.51582 D11 3.09954 -0.00067 -0.00006 0.00054 0.00049 3.10002 D12 -0.02573 -0.00068 -0.00005 0.00032 0.00026 -0.02547 D13 -0.05084 0.00071 0.00004 0.00060 0.00064 -0.05020 D14 3.10708 0.00070 0.00004 0.00038 0.00042 3.10750 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-4.027685D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3689 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5023 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3869 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.3213 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0812 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0808 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.3788 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.4324 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1886 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5405 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.3206 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.667 -DE/DX = 0.0 ! ! A7 A(4,3,12) 125.0106 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.6314 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.7279 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6342 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4379 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9811 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8368 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1455 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.014 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4027 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.4723 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.3939 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.3762 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.2499 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.7508 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.4855 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.6118 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.3875 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 150.0 -DE/DX = 0.0028 ! ! D10 D(1,2,3,12) -29.5464 -DE/DX = 0.0015 ! ! D11 D(2,3,4,5) 177.5903 -DE/DX = -0.0007 ! ! D12 D(2,3,4,6) -1.4743 -DE/DX = -0.0007 ! ! D13 D(12,3,4,5) -2.9129 -DE/DX = 0.0007 ! ! D14 D(12,3,4,6) 178.0225 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02889431 RMS(Int)= 0.00975876 Iteration 2 RMS(Cart)= 0.00059996 RMS(Int)= 0.00975084 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00975084 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00975084 Iteration 1 RMS(Cart)= 0.01023723 RMS(Int)= 0.00346536 Iteration 2 RMS(Cart)= 0.00363479 RMS(Int)= 0.00384162 Iteration 3 RMS(Cart)= 0.00129101 RMS(Int)= 0.00413036 Iteration 4 RMS(Cart)= 0.00045859 RMS(Int)= 0.00424793 Iteration 5 RMS(Cart)= 0.00016291 RMS(Int)= 0.00429138 Iteration 6 RMS(Cart)= 0.00005787 RMS(Int)= 0.00430702 Iteration 7 RMS(Cart)= 0.00002056 RMS(Int)= 0.00431260 Iteration 8 RMS(Cart)= 0.00000730 RMS(Int)= 0.00431458 Iteration 9 RMS(Cart)= 0.00000259 RMS(Int)= 0.00431529 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00431554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287344 -0.566831 -0.009044 2 8 0 0.400862 0.267584 0.830047 3 6 0 1.558355 -0.223818 1.415074 4 6 0 2.500732 0.605226 1.828307 5 1 0 3.369478 0.214742 2.339086 6 1 0 2.421984 1.674763 1.682643 7 6 0 -1.513243 0.120171 -0.540270 8 1 0 -2.053269 -0.558785 -1.194924 9 1 0 -2.153137 0.433489 0.286772 10 1 0 -1.225646 1.018962 -1.089284 11 8 0 0.064093 -1.686655 -0.263054 12 1 0 1.586940 -1.298848 1.526870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368922 0.000000 3 C 2.356347 1.386912 0.000000 4 C 3.538777 2.349464 1.321420 0.000000 5 H 4.415531 3.330567 2.079976 1.080784 0.000000 6 H 3.902179 2.606148 2.102870 1.082280 1.860195 7 C 1.502332 2.358664 3.657378 4.685876 5.669268 8 H 2.127174 3.287271 4.468571 5.588718 6.518724 9 H 2.137598 2.616406 3.934500 4.905539 5.895686 10 H 2.135900 2.625629 3.945500 4.750727 5.789271 11 O 1.200848 2.264362 2.681199 3.945088 4.616494 12 H 2.531368 2.084719 1.081205 2.133395 2.475498 6 7 8 9 10 6 H 0.000000 7 C 4.779552 0.000000 8 H 5.770357 1.086821 0.000000 9 H 4.941755 1.091618 1.786058 0.000000 10 H 4.628051 1.091766 1.784771 1.759701 0.000000 11 O 4.543625 2.414427 2.573654 3.116637 3.109091 12 H 3.092560 3.987208 4.605104 4.304301 4.486329 11 12 11 O 0.000000 12 H 2.381867 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3238746 2.2455218 1.8528869 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3087688155 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.37D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.001850 -0.012146 -0.012035 Rot= 0.999967 0.006957 -0.000742 0.004228 Ang= 0.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574045424 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000889642 -0.000640620 0.000992664 2 8 0.002259722 0.000542597 -0.002058669 3 6 -0.001251853 -0.000282441 0.001992680 4 6 -0.000516874 0.000469695 0.000744840 5 1 0.000240395 -0.000084252 -0.000615938 6 1 -0.000021679 0.000018734 0.000175809 7 6 -0.000004603 -0.000035712 0.000026576 8 1 0.000007206 0.000021384 0.000031873 9 1 0.000011992 -0.000005870 -0.000018824 10 1 0.000006599 -0.000020445 0.000021471 11 8 -0.000181473 0.000010307 -0.000120965 12 1 0.000340210 0.000006622 -0.001171516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259722 RMS 0.000754675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111097 RMS 0.000474359 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.01569 0.02419 0.03320 0.04181 Eigenvalues --- 0.04892 0.07274 0.07473 0.10342 0.13394 Eigenvalues --- 0.14236 0.15276 0.15910 0.16532 0.19791 Eigenvalues --- 0.21899 0.22833 0.27330 0.32713 0.34533 Eigenvalues --- 0.34651 0.34943 0.35393 0.35635 0.35923 Eigenvalues --- 0.36359 0.52456 0.63214 0.974191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58611180D-04 EMin= 5.99149367D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01564717 RMS(Int)= 0.00025017 Iteration 2 RMS(Cart)= 0.00026175 RMS(Int)= 0.00009752 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009752 Iteration 1 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000463 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58689 0.00037 0.00000 0.00060 0.00060 2.58749 R2 2.83900 -0.00006 0.00000 -0.00023 -0.00023 2.83877 R3 2.26927 -0.00004 0.00000 -0.00008 -0.00008 2.26920 R4 2.62088 -0.00058 0.00000 -0.00237 -0.00237 2.61851 R5 2.49712 0.00014 0.00000 0.00057 0.00057 2.49769 R6 2.04318 -0.00012 0.00000 -0.00032 -0.00032 2.04286 R7 2.04239 -0.00007 0.00000 -0.00016 -0.00016 2.04223 R8 2.04521 -0.00000 0.00000 -0.00010 -0.00010 2.04511 R9 2.05379 -0.00004 0.00000 -0.00010 -0.00010 2.05370 R10 2.06286 -0.00002 0.00000 -0.00012 -0.00012 2.06274 R11 2.06314 -0.00003 0.00000 -0.00002 -0.00002 2.06312 A1 1.92649 -0.00018 0.00000 -0.00096 -0.00096 1.92552 A2 2.15429 0.00034 0.00000 0.00132 0.00132 2.15560 A3 2.20241 -0.00015 0.00000 -0.00035 -0.00035 2.20206 A4 2.05123 0.00074 0.00000 0.00377 0.00377 2.05500 A5 2.09995 -0.00034 0.00000 -0.00107 -0.00142 2.09853 A6 2.00201 -0.00000 0.00000 -0.00056 -0.00092 2.00109 A7 2.18049 0.00037 0.00000 0.00341 0.00305 2.18354 A8 2.08789 -0.00010 0.00000 -0.00071 -0.00071 2.08718 A9 2.12471 0.00012 0.00000 0.00063 0.00063 2.12535 A10 2.07047 -0.00001 0.00000 0.00011 0.00011 2.07057 A11 1.91004 0.00001 0.00000 0.00008 0.00008 1.91012 A12 1.91950 0.00000 0.00000 0.00008 0.00008 1.91959 A13 1.91699 -0.00002 0.00000 -0.00023 -0.00023 1.91677 A14 1.92240 -0.00001 0.00000 0.00021 0.00021 1.92261 A15 1.92014 0.00001 0.00000 -0.00010 -0.00010 1.92004 A16 1.87456 0.00000 0.00000 -0.00005 -0.00005 1.87451 D1 3.13293 -0.00007 0.00000 0.00158 0.00158 3.13451 D2 -0.00648 -0.00004 0.00000 0.00134 0.00134 -0.00514 D3 -3.13062 0.00002 0.00000 0.00336 0.00336 -3.12726 D4 -1.01659 0.00002 0.00000 0.00373 0.00373 -1.01287 D5 1.04291 0.00001 0.00000 0.00358 0.00358 1.04649 D6 0.00873 -0.00001 0.00000 0.00361 0.00361 0.01234 D7 2.12275 -0.00001 0.00000 0.00398 0.00398 2.12673 D8 -2.10093 -0.00002 0.00000 0.00383 0.00383 -2.09710 D9 2.72271 0.00136 0.00000 0.00000 0.00000 2.72271 D10 -0.45808 0.00211 0.00000 0.04746 0.04739 -0.41069 D11 3.07398 0.00100 0.00000 0.03231 0.03234 3.10632 D12 -0.05151 0.00056 0.00000 0.03018 0.03020 -0.02130 D13 -0.02417 0.00017 0.00000 -0.02017 -0.02020 -0.04437 D14 3.13353 -0.00027 0.00000 -0.02231 -0.02234 3.11119 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.046949 0.001800 NO RMS Displacement 0.015696 0.001200 NO Predicted change in Energy=-7.960801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290635 -0.570921 -0.003443 2 8 0 0.400789 0.265044 0.831971 3 6 0 1.554322 -0.223975 1.423804 4 6 0 2.496681 0.607750 1.832636 5 1 0 3.377299 0.217182 2.322414 6 1 0 2.407486 1.678403 1.702411 7 6 0 -1.510331 0.121283 -0.541806 8 1 0 -2.055500 -0.558992 -1.190716 9 1 0 -2.148063 0.447682 0.281753 10 1 0 -1.214670 1.012490 -1.098821 11 8 0 0.053244 -1.694705 -0.250006 12 1 0 1.599182 -1.301242 1.502026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369241 0.000000 3 C 2.358234 1.385657 0.000000 4 C 3.539715 2.347668 1.321723 0.000000 5 H 4.414119 3.329162 2.079751 1.080699 0.000000 6 H 3.905029 2.604244 2.103463 1.082226 1.860136 7 C 1.502212 2.358031 3.657174 4.683031 5.665852 8 H 2.127090 3.286891 4.469761 5.587871 6.516121 9 H 2.137505 2.613951 3.932309 4.899440 5.894662 10 H 2.135623 2.626089 3.944591 4.746724 5.781310 11 O 1.200806 2.265408 2.686618 3.950832 4.617574 12 H 2.524126 2.082876 1.081035 2.135195 2.477973 6 7 8 9 10 6 H 0.000000 7 C 4.776026 0.000000 8 H 5.770127 1.086769 0.000000 9 H 4.928080 1.091553 1.786092 0.000000 10 H 4.627133 1.091756 1.784655 1.759607 0.000000 11 O 4.553267 2.414069 2.573244 3.117425 3.107571 12 H 3.093832 3.983704 4.599837 4.311571 4.476106 11 12 11 O 0.000000 12 H 2.369462 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3122792 2.2460284 1.8518475 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3114023959 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.35D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002444 -0.005839 0.004776 Rot= 0.999996 0.002478 0.000612 0.001444 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574124507 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000862165 -0.000548776 0.001247277 2 8 0.000839301 0.000857004 -0.001098229 3 6 0.000741462 -0.000366351 -0.001686502 4 6 -0.000760657 0.000055467 0.001519584 5 1 0.000011300 -0.000004024 -0.000021313 6 1 -0.000001822 0.000000856 0.000013609 7 6 0.000002522 0.000011026 -0.000019660 8 1 -0.000002316 0.000000888 0.000000390 9 1 0.000001469 -0.000005296 0.000002678 10 1 -0.000001408 -0.000000296 0.000001174 11 8 0.000012095 0.000012391 0.000001160 12 1 0.000020219 -0.000012890 0.000039831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686502 RMS 0.000569309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334133 RMS 0.000454575 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.91D-05 DEPred=-7.96D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 4.2437D-01 2.1703D-01 Trust test= 9.93D-01 RLast= 7.23D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.01569 0.02463 0.03310 0.04136 Eigenvalues --- 0.04895 0.07272 0.07474 0.10339 0.13391 Eigenvalues --- 0.14233 0.15266 0.15909 0.16532 0.19784 Eigenvalues --- 0.21897 0.22894 0.27330 0.32745 0.34534 Eigenvalues --- 0.34652 0.34946 0.35393 0.35635 0.35924 Eigenvalues --- 0.36371 0.52465 0.63215 0.974201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.90971367D-08 EMin= 5.99625492D-03 Quartic linear search produced a step of -0.00459. Iteration 1 RMS(Cart)= 0.00033017 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000044 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58749 0.00000 -0.00000 0.00004 0.00003 2.58752 R2 2.83877 0.00001 0.00000 0.00001 0.00001 2.83878 R3 2.26920 -0.00001 0.00000 -0.00001 -0.00001 2.26918 R4 2.61851 0.00007 0.00001 0.00011 0.00012 2.61863 R5 2.49769 -0.00003 -0.00000 -0.00005 -0.00005 2.49764 R6 2.04286 0.00002 0.00000 0.00004 0.00004 2.04290 R7 2.04223 0.00000 0.00000 0.00000 0.00000 2.04223 R8 2.04511 -0.00000 0.00000 -0.00000 -0.00000 2.04511 R9 2.05370 0.00000 0.00000 0.00000 0.00000 2.05370 R10 2.06274 -0.00000 0.00000 0.00000 0.00000 2.06274 R11 2.06312 -0.00000 0.00000 -0.00001 -0.00001 2.06311 A1 1.92552 0.00001 0.00000 0.00004 0.00004 1.92556 A2 2.15560 -0.00002 -0.00001 -0.00007 -0.00007 2.15553 A3 2.20206 0.00001 0.00000 0.00003 0.00003 2.20209 A4 2.05500 -0.00005 -0.00002 -0.00023 -0.00025 2.05475 A5 2.09853 0.00002 0.00001 0.00010 0.00011 2.09864 A6 2.00109 0.00002 0.00000 0.00017 0.00018 2.00127 A7 2.18354 -0.00004 -0.00001 -0.00027 -0.00029 2.18325 A8 2.08718 -0.00000 0.00000 -0.00005 -0.00005 2.08713 A9 2.12535 0.00001 -0.00000 0.00007 0.00007 2.12541 A10 2.07057 -0.00000 -0.00000 -0.00001 -0.00002 2.07056 A11 1.91012 0.00000 -0.00000 0.00001 0.00001 1.91014 A12 1.91959 -0.00001 -0.00000 -0.00004 -0.00004 1.91955 A13 1.91677 0.00000 0.00000 0.00001 0.00001 1.91678 A14 1.92261 -0.00000 -0.00000 -0.00003 -0.00003 1.92258 A15 1.92004 -0.00000 0.00000 0.00002 0.00002 1.92006 A16 1.87451 0.00000 0.00000 0.00002 0.00002 1.87453 D1 3.13451 0.00001 -0.00001 0.00022 0.00021 3.13473 D2 -0.00514 -0.00000 -0.00001 0.00003 0.00003 -0.00512 D3 -3.12726 -0.00000 -0.00002 -0.00020 -0.00022 -3.12747 D4 -1.01287 -0.00001 -0.00002 -0.00025 -0.00027 -1.01313 D5 1.04649 -0.00001 -0.00002 -0.00024 -0.00026 1.04623 D6 0.01234 0.00001 -0.00002 -0.00000 -0.00002 0.01232 D7 2.12673 0.00000 -0.00002 -0.00005 -0.00007 2.12666 D8 -2.09710 0.00000 -0.00002 -0.00005 -0.00006 -2.09716 D9 2.72271 0.00233 -0.00000 0.00000 -0.00000 2.72271 D10 -0.41069 0.00128 -0.00022 -0.00012 -0.00034 -0.41103 D11 3.10632 -0.00056 -0.00015 0.00059 0.00044 3.10676 D12 -0.02130 -0.00057 -0.00014 0.00031 0.00017 -0.02114 D13 -0.04437 0.00061 0.00009 0.00073 0.00082 -0.04355 D14 3.11119 0.00059 0.00010 0.00045 0.00055 3.11174 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-4.529955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3692 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5022 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3857 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.3217 -DE/DX = 0.0 ! ! R6 R(3,12) 1.081 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0807 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.3243 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.507 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1686 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.743 -DE/DX = -0.0001 ! ! A5 A(2,3,4) 120.2368 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.6539 -DE/DX = 0.0 ! ! A7 A(4,3,12) 125.1075 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.5867 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.7734 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6352 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.442 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9842 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8227 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1573 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.01 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4015 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.5944 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.2947 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.1785 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.033 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.9596 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.707 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.8525 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.1549 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 156.0 -DE/DX = 0.0023 ! ! D10 D(1,2,3,12) -23.5309 -DE/DX = 0.0013 ! ! D11 D(2,3,4,5) 177.9791 -DE/DX = -0.0006 ! ! D12 D(2,3,4,6) -1.2207 -DE/DX = -0.0006 ! ! D13 D(12,3,4,5) -2.542 -DE/DX = 0.0006 ! ! D14 D(12,3,4,6) 178.2582 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02874160 RMS(Int)= 0.00976235 Iteration 2 RMS(Cart)= 0.00060385 RMS(Int)= 0.00975444 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00975444 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00975444 Iteration 1 RMS(Cart)= 0.01019751 RMS(Int)= 0.00346920 Iteration 2 RMS(Cart)= 0.00362430 RMS(Int)= 0.00384600 Iteration 3 RMS(Cart)= 0.00128836 RMS(Int)= 0.00413538 Iteration 4 RMS(Cart)= 0.00045800 RMS(Int)= 0.00425331 Iteration 5 RMS(Cart)= 0.00016282 RMS(Int)= 0.00429692 Iteration 6 RMS(Cart)= 0.00005788 RMS(Int)= 0.00431263 Iteration 7 RMS(Cart)= 0.00002058 RMS(Int)= 0.00431824 Iteration 8 RMS(Cart)= 0.00000732 RMS(Int)= 0.00432024 Iteration 9 RMS(Cart)= 0.00000260 RMS(Int)= 0.00432095 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00432120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297070 -0.576942 -0.002248 2 8 0 0.425166 0.271998 0.793183 3 6 0 1.580373 -0.220068 1.379350 4 6 0 2.493267 0.611156 1.851437 5 1 0 3.363335 0.216964 2.356941 6 1 0 2.389826 1.684385 1.757724 7 6 0 -1.513538 0.120852 -0.540720 8 1 0 -2.083068 -0.569277 -1.157592 9 1 0 -2.129847 0.485320 0.283254 10 1 0 -1.211817 0.988154 -1.131295 11 8 0 0.021430 -1.714380 -0.218624 12 1 0 1.631747 -1.298162 1.440812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369319 0.000000 3 C 2.358169 1.385722 0.000000 4 C 3.554392 2.347759 1.321807 0.000000 5 H 4.426581 3.328845 2.079816 1.080713 0.000000 6 H 3.928169 2.604816 2.103645 1.082268 1.860136 7 C 1.502220 2.358117 3.657209 4.692259 5.673585 8 H 2.127127 3.287020 4.469767 5.602724 6.529427 9 H 2.137519 2.614120 3.932522 4.883463 5.877690 10 H 2.135659 2.626063 3.944549 4.771422 5.804700 11 O 1.200844 2.265492 2.686409 3.975330 4.640254 12 H 2.514540 2.083426 1.081066 2.134555 2.476550 6 7 8 9 10 6 H 0.000000 7 C 4.792049 0.000000 8 H 5.795243 1.086818 0.000000 9 H 4.902985 1.091607 1.786169 0.000000 10 H 4.669368 1.091800 1.784758 1.759707 0.000000 11 O 4.589864 2.414115 2.573292 3.117460 3.107662 12 H 3.093656 3.979056 4.591603 4.320919 4.464172 11 12 11 O 0.000000 12 H 2.349486 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3671431 2.2398842 1.8411269 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2314369904 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.87D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.002675 -0.010952 -0.011724 Rot= 0.999966 0.006989 -0.000696 0.004211 Ang= 0.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574384157 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678324 -0.000466930 0.000780647 2 8 0.001952648 0.000341004 -0.001947570 3 6 -0.001342095 -0.000217830 0.002329790 4 6 -0.000375598 0.000350881 0.000453547 5 1 0.000282681 -0.000043581 -0.000642945 6 1 -0.000044155 0.000008905 0.000197591 7 6 -0.000000186 -0.000029007 0.000016485 8 1 0.000007857 0.000021505 0.000032372 9 1 0.000010498 -0.000009609 -0.000019371 10 1 0.000002532 -0.000018039 0.000025425 11 8 -0.000174111 0.000014784 -0.000098017 12 1 0.000358253 0.000047916 -0.001127955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329790 RMS 0.000721491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836763 RMS 0.000419768 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00600 0.01569 0.02462 0.03310 0.04136 Eigenvalues --- 0.04895 0.07273 0.07474 0.10342 0.13393 Eigenvalues --- 0.14235 0.15275 0.15910 0.16532 0.19791 Eigenvalues --- 0.21900 0.22895 0.27330 0.32742 0.34534 Eigenvalues --- 0.34652 0.34945 0.35393 0.35635 0.35924 Eigenvalues --- 0.36371 0.52465 0.63215 0.974201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.57591313D-04 EMin= 5.99630374D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01593649 RMS(Int)= 0.00025236 Iteration 2 RMS(Cart)= 0.00025933 RMS(Int)= 0.00009444 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009444 Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000453 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58764 0.00031 0.00000 0.00048 0.00048 2.58812 R2 2.83878 -0.00005 0.00000 -0.00020 -0.00020 2.83858 R3 2.26927 -0.00004 0.00000 -0.00007 -0.00007 2.26920 R4 2.61863 -0.00047 0.00000 -0.00193 -0.00193 2.61670 R5 2.49785 0.00011 0.00000 0.00044 0.00044 2.49830 R6 2.04292 -0.00009 0.00000 -0.00022 -0.00022 2.04270 R7 2.04225 -0.00006 0.00000 -0.00013 -0.00013 2.04212 R8 2.04519 -0.00000 0.00000 -0.00010 -0.00010 2.04509 R9 2.05379 -0.00004 0.00000 -0.00010 -0.00010 2.05369 R10 2.06284 -0.00002 0.00000 -0.00012 -0.00012 2.06272 R11 2.06320 -0.00003 0.00000 -0.00003 -0.00003 2.06317 A1 1.92554 -0.00017 0.00000 -0.00083 -0.00083 1.92471 A2 2.15557 0.00031 0.00000 0.00114 0.00114 2.15672 A3 2.20207 -0.00014 0.00000 -0.00031 -0.00031 2.20175 A4 2.05474 0.00066 0.00000 0.00315 0.00315 2.05789 A5 2.09847 -0.00026 0.00000 -0.00072 -0.00107 2.09740 A6 2.00180 -0.00004 0.00000 -0.00077 -0.00112 2.00069 A7 2.18218 0.00033 0.00000 0.00324 0.00289 2.18507 A8 2.08715 -0.00009 0.00000 -0.00064 -0.00064 2.08650 A9 2.12547 0.00010 0.00000 0.00058 0.00058 2.12605 A10 2.07049 -0.00001 0.00000 0.00009 0.00009 2.07058 A11 1.91011 0.00001 0.00000 0.00008 0.00008 1.91020 A12 1.91954 0.00000 0.00000 0.00003 0.00003 1.91956 A13 1.91676 -0.00002 0.00000 -0.00015 -0.00015 1.91661 A14 1.92260 -0.00001 0.00000 0.00014 0.00014 1.92274 A15 1.92008 0.00001 0.00000 -0.00005 -0.00005 1.92003 A16 1.87454 0.00000 0.00000 -0.00005 -0.00005 1.87449 D1 3.13473 -0.00006 0.00000 0.00227 0.00227 3.13700 D2 -0.00512 -0.00003 0.00000 0.00194 0.00194 -0.00318 D3 -3.12747 0.00002 0.00000 0.00283 0.00283 -3.12464 D4 -1.01313 0.00002 0.00000 0.00308 0.00308 -1.01006 D5 1.04623 0.00001 0.00000 0.00294 0.00294 1.04917 D6 0.01232 -0.00001 0.00000 0.00318 0.00318 0.01549 D7 2.12666 -0.00001 0.00000 0.00342 0.00342 2.13008 D8 -2.09716 -0.00002 0.00000 0.00328 0.00328 -2.09388 D9 2.82743 0.00085 0.00000 0.00000 0.00000 2.82743 D10 -0.35323 0.00184 0.00000 0.04665 0.04658 -0.30665 D11 3.08072 0.00116 0.00000 0.03348 0.03351 3.11423 D12 -0.04717 0.00071 0.00000 0.03086 0.03089 -0.01628 D13 -0.01752 0.00008 0.00000 -0.01817 -0.01819 -0.03571 D14 3.13777 -0.00037 0.00000 -0.02079 -0.02082 3.11695 Item Value Threshold Converged? Maximum Force 0.001374 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.046265 0.001800 NO RMS Displacement 0.015978 0.001200 NO Predicted change in Energy=-7.912149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300722 -0.580678 0.003861 2 8 0 0.424617 0.269469 0.795605 3 6 0 1.576260 -0.220654 1.387961 4 6 0 2.489406 0.613094 1.855748 5 1 0 3.372455 0.219911 2.338887 6 1 0 2.374937 1.686455 1.778446 7 6 0 -1.510719 0.121921 -0.542587 8 1 0 -2.084909 -0.569024 -1.154110 9 1 0 -2.125113 0.498857 0.277113 10 1 0 -1.201075 0.981362 -1.140479 11 8 0 0.010285 -1.721632 -0.204552 12 1 0 1.644380 -1.299081 1.416329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369572 0.000000 3 C 2.359748 1.384698 0.000000 4 C 3.555192 2.346345 1.322042 0.000000 5 H 4.425553 3.327751 2.079585 1.080644 0.000000 6 H 3.930419 2.603377 2.104146 1.082213 1.860078 7 C 1.502113 2.357552 3.657022 4.689804 5.670792 8 H 2.127053 3.286667 4.470754 5.601875 6.527348 9 H 2.137397 2.612006 3.930883 4.878414 5.878093 10 H 2.135443 2.626421 3.943531 4.767876 5.796807 11 O 1.200807 2.266378 2.690968 3.980178 4.641428 12 H 2.508903 2.081700 1.080949 2.136251 2.478849 6 7 8 9 10 6 H 0.000000 7 C 4.788871 0.000000 8 H 5.794592 1.086766 0.000000 9 H 4.890280 1.091545 1.786165 0.000000 10 H 4.669597 1.091784 1.784669 1.759609 0.000000 11 O 4.597708 2.413796 2.572937 3.118092 3.106369 12 H 3.094878 3.976337 4.587782 4.328911 4.453572 11 12 11 O 0.000000 12 H 2.340101 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3573412 2.2402627 1.8402680 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2330626473 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.86D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002609 -0.005791 0.005100 Rot= 0.999995 0.002560 0.000627 0.001534 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574462598 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674461 -0.000383114 0.001008076 2 8 0.000633549 0.000575593 -0.000914422 3 6 0.000627372 -0.000159056 -0.001290837 4 6 -0.000627661 -0.000046983 0.001177065 5 1 0.000009954 0.000000706 -0.000020146 6 1 -0.000002862 0.000003981 0.000011241 7 6 0.000005412 0.000007031 -0.000022983 8 1 -0.000001907 0.000000820 0.000000369 9 1 -0.000000413 -0.000005449 0.000003109 10 1 -0.000002800 0.000001104 0.000003335 11 8 0.000010476 0.000014843 0.000000416 12 1 0.000023340 -0.000009476 0.000044778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290837 RMS 0.000442777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824404 RMS 0.000355565 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.84D-05 DEPred=-7.91D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 4.2437D-01 2.1439D-01 Trust test= 9.91D-01 RLast= 7.15D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.01570 0.02507 0.03299 0.04096 Eigenvalues --- 0.04900 0.07272 0.07475 0.10339 0.13390 Eigenvalues --- 0.14233 0.15267 0.15908 0.16532 0.19785 Eigenvalues --- 0.21899 0.22936 0.27330 0.32771 0.34534 Eigenvalues --- 0.34652 0.34948 0.35393 0.35635 0.35924 Eigenvalues --- 0.36380 0.52472 0.63216 0.974211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.20787356D-08 EMin= 6.00362248D-03 Quartic linear search produced a step of -0.00615. Iteration 1 RMS(Cart)= 0.00038248 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58812 0.00000 -0.00000 0.00005 0.00005 2.58817 R2 2.83858 0.00001 0.00000 0.00002 0.00002 2.83860 R3 2.26920 -0.00001 0.00000 -0.00002 -0.00002 2.26917 R4 2.61670 0.00007 0.00001 0.00011 0.00012 2.61682 R5 2.49830 -0.00004 -0.00000 -0.00005 -0.00006 2.49824 R6 2.04270 0.00001 0.00000 0.00003 0.00003 2.04272 R7 2.04212 -0.00000 0.00000 -0.00000 -0.00000 2.04212 R8 2.04509 0.00000 0.00000 0.00001 0.00001 2.04509 R9 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 R10 2.06272 0.00000 0.00000 0.00000 0.00000 2.06273 R11 2.06317 -0.00000 0.00000 -0.00001 -0.00001 2.06316 A1 1.92471 0.00001 0.00001 0.00003 0.00004 1.92475 A2 2.15672 -0.00002 -0.00001 -0.00006 -0.00007 2.15665 A3 2.20175 0.00000 0.00000 0.00003 0.00003 2.20179 A4 2.05789 -0.00004 -0.00002 -0.00018 -0.00020 2.05769 A5 2.09740 0.00001 0.00001 0.00006 0.00007 2.09747 A6 2.00069 0.00003 0.00001 0.00022 0.00023 2.00091 A7 2.18507 -0.00004 -0.00002 -0.00028 -0.00030 2.18478 A8 2.08650 -0.00000 0.00000 -0.00002 -0.00001 2.08649 A9 2.12605 0.00000 -0.00000 0.00003 0.00003 2.12608 A10 2.07058 -0.00000 -0.00000 -0.00001 -0.00001 2.07056 A11 1.91020 0.00000 -0.00000 0.00001 0.00001 1.91021 A12 1.91956 -0.00001 -0.00000 -0.00005 -0.00005 1.91952 A13 1.91661 0.00001 0.00000 0.00003 0.00003 1.91664 A14 1.92274 -0.00000 -0.00000 -0.00003 -0.00003 1.92271 A15 1.92003 -0.00000 0.00000 0.00003 0.00003 1.92006 A16 1.87449 0.00000 0.00000 0.00001 0.00001 1.87450 D1 3.13700 0.00001 -0.00001 -0.00004 -0.00005 3.13695 D2 -0.00318 -0.00001 -0.00001 -0.00024 -0.00025 -0.00343 D3 -3.12464 -0.00001 -0.00002 -0.00047 -0.00048 -3.12513 D4 -1.01006 -0.00001 -0.00002 -0.00053 -0.00055 -1.01061 D5 1.04917 -0.00001 -0.00002 -0.00053 -0.00055 1.04862 D6 0.01549 0.00001 -0.00002 -0.00026 -0.00028 0.01522 D7 2.13008 0.00000 -0.00002 -0.00032 -0.00034 2.12974 D8 -2.09388 0.00000 -0.00002 -0.00032 -0.00034 -2.09422 D9 2.82743 0.00182 -0.00000 0.00000 -0.00000 2.82743 D10 -0.30665 0.00100 -0.00029 -0.00019 -0.00047 -0.30712 D11 3.11423 -0.00044 -0.00021 0.00057 0.00036 3.11460 D12 -0.01628 -0.00045 -0.00019 0.00027 0.00008 -0.01621 D13 -0.03571 0.00048 0.00011 0.00078 0.00089 -0.03482 D14 3.11695 0.00047 0.00013 0.00048 0.00061 3.11756 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001112 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-4.865721D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3696 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5021 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3847 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.322 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0809 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0806 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.278 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.5707 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1513 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9084 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.1722 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.6309 -DE/DX = 0.0 ! ! A7 A(4,3,12) 125.1954 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.5479 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.8138 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6353 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4462 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.983 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8136 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1649 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0095 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4003 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.7367 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.1824 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.0287 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -57.8719 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.113 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.8878 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 122.0446 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -119.9705 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 162.0 -DE/DX = 0.0018 ! ! D10 D(1,2,3,12) -17.5696 -DE/DX = 0.001 ! ! D11 D(2,3,4,5) 178.4325 -DE/DX = -0.0004 ! ! D12 D(2,3,4,6) -0.933 -DE/DX = -0.0004 ! ! D13 D(12,3,4,5) -2.0462 -DE/DX = 0.0005 ! ! D14 D(12,3,4,6) 178.5883 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02861760 RMS(Int)= 0.00976577 Iteration 2 RMS(Cart)= 0.00060685 RMS(Int)= 0.00975788 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00975787 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00975787 Iteration 1 RMS(Cart)= 0.01016839 RMS(Int)= 0.00347283 Iteration 2 RMS(Cart)= 0.00361749 RMS(Int)= 0.00385013 Iteration 3 RMS(Cart)= 0.00128695 RMS(Int)= 0.00414011 Iteration 4 RMS(Cart)= 0.00045783 RMS(Int)= 0.00425837 Iteration 5 RMS(Cart)= 0.00016287 RMS(Int)= 0.00430214 Iteration 6 RMS(Cart)= 0.00005794 RMS(Int)= 0.00431792 Iteration 7 RMS(Cart)= 0.00002061 RMS(Int)= 0.00432356 Iteration 8 RMS(Cart)= 0.00000733 RMS(Int)= 0.00432557 Iteration 9 RMS(Cart)= 0.00000261 RMS(Int)= 0.00432628 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00432654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306127 -0.585212 0.005975 2 8 0 0.448969 0.276683 0.756263 3 6 0 1.602509 -0.215447 1.343392 4 6 0 2.484439 0.614740 1.873488 5 1 0 3.356928 0.217904 2.372585 6 1 0 2.354376 1.688340 1.831656 7 6 0 -1.513404 0.121489 -0.541234 8 1 0 -2.110903 -0.578136 -1.119753 9 1 0 -2.105853 0.535575 0.276768 10 1 0 -1.199698 0.955618 -1.172030 11 8 0 -0.019336 -1.737839 -0.170706 12 1 0 1.677904 -1.293715 1.355818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369659 0.000000 3 C 2.359725 1.384763 0.000000 4 C 3.565774 2.346404 1.322123 0.000000 5 H 4.434390 3.327488 2.079667 1.080655 0.000000 6 H 3.947205 2.603809 2.104307 1.082258 1.860079 7 C 1.502125 2.357645 3.657082 4.696479 5.676246 8 H 2.127094 3.286806 4.470801 5.612451 6.536611 9 H 2.137406 2.612289 3.931116 4.860716 5.859637 10 H 2.135491 2.626284 3.943489 4.792102 5.819911 11 O 1.200839 2.266469 2.690828 3.997780 4.657512 12 H 2.502086 2.082282 1.080972 2.135575 2.477484 6 7 8 9 10 6 H 0.000000 7 C 4.800557 0.000000 8 H 5.812611 1.086814 0.000000 9 H 4.862118 1.091600 1.786238 0.000000 10 H 4.710675 1.091827 1.784777 1.759706 0.000000 11 O 4.624140 2.413841 2.572985 3.118044 3.106544 12 H 3.094622 3.973166 4.582092 4.339063 4.441859 11 12 11 O 0.000000 12 H 2.325542 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3980536 2.2358353 1.8325357 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1746201251 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.003450 -0.009825 -0.011356 Rot= 0.999966 0.007022 -0.000658 0.004192 Ang= 0.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574636013 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448417 -0.000301806 0.000535676 2 8 0.001609707 0.000199925 -0.001790573 3 6 -0.001470542 -0.000227363 0.002677294 4 6 -0.000196875 0.000255942 0.000128404 5 1 0.000321393 0.000002309 -0.000658277 6 1 -0.000068833 -0.000006566 0.000211562 7 6 0.000002018 -0.000020979 0.000004388 8 1 0.000008478 0.000021420 0.000032388 9 1 0.000007964 -0.000013168 -0.000019958 10 1 -0.000001379 -0.000016692 0.000029228 11 8 -0.000146022 0.000024149 -0.000067130 12 1 0.000382507 0.000082830 -0.001083002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677294 RMS 0.000704385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532528 RMS 0.000378084 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00600 0.01570 0.02507 0.03300 0.04095 Eigenvalues --- 0.04900 0.07272 0.07475 0.10342 0.13392 Eigenvalues --- 0.14235 0.15276 0.15910 0.16532 0.19791 Eigenvalues --- 0.21901 0.22937 0.27330 0.32768 0.34534 Eigenvalues --- 0.34652 0.34948 0.35393 0.35635 0.35924 Eigenvalues --- 0.36380 0.52471 0.63217 0.974211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.55488417D-04 EMin= 6.00365031D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01596666 RMS(Int)= 0.00025029 Iteration 2 RMS(Cart)= 0.00025385 RMS(Int)= 0.00009075 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009075 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000415 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58828 0.00023 0.00000 0.00031 0.00031 2.58859 R2 2.83860 -0.00004 0.00000 -0.00017 -0.00017 2.83844 R3 2.26926 -0.00005 0.00000 -0.00005 -0.00005 2.26920 R4 2.61682 -0.00036 0.00000 -0.00144 -0.00144 2.61538 R5 2.49845 0.00007 0.00000 0.00029 0.00029 2.49874 R6 2.04274 -0.00007 0.00000 -0.00014 -0.00014 2.04260 R7 2.04214 -0.00005 0.00000 -0.00010 -0.00010 2.04205 R8 2.04517 -0.00001 0.00000 -0.00011 -0.00011 2.04506 R9 2.05378 -0.00004 0.00000 -0.00010 -0.00010 2.05368 R10 2.06282 -0.00002 0.00000 -0.00011 -0.00011 2.06272 R11 2.06325 -0.00003 0.00000 -0.00005 -0.00005 2.06321 A1 1.92473 -0.00013 0.00000 -0.00062 -0.00062 1.92411 A2 2.15669 0.00024 0.00000 0.00086 0.00086 2.15755 A3 2.20177 -0.00011 0.00000 -0.00024 -0.00024 2.20152 A4 2.05767 0.00051 0.00000 0.00232 0.00232 2.06000 A5 2.09730 -0.00017 0.00000 -0.00037 -0.00070 2.09660 A6 2.00146 -0.00007 0.00000 -0.00085 -0.00119 2.00028 A7 2.18366 0.00028 0.00000 0.00297 0.00263 2.18630 A8 2.08651 -0.00007 0.00000 -0.00052 -0.00052 2.08598 A9 2.12614 0.00008 0.00000 0.00047 0.00047 2.12661 A10 2.07049 -0.00001 0.00000 0.00008 0.00008 2.07057 A11 1.91019 0.00001 0.00000 0.00008 0.00008 1.91026 A12 1.91951 0.00000 0.00000 -0.00002 -0.00002 1.91948 A13 1.91662 -0.00001 0.00000 -0.00007 -0.00007 1.91654 A14 1.92272 -0.00001 0.00000 0.00007 0.00007 1.92279 A15 1.92008 0.00001 0.00000 0.00000 0.00000 1.92008 A16 1.87452 -0.00000 0.00000 -0.00005 -0.00005 1.87446 D1 3.13695 -0.00005 0.00000 0.00264 0.00264 3.13959 D2 -0.00343 -0.00002 0.00000 0.00216 0.00216 -0.00128 D3 -3.12513 0.00002 0.00000 0.00206 0.00206 -3.12306 D4 -1.01061 0.00001 0.00000 0.00218 0.00218 -1.00842 D5 1.04862 0.00001 0.00000 0.00206 0.00206 1.05068 D6 0.01522 -0.00001 0.00000 0.00257 0.00257 0.01778 D7 2.12974 -0.00002 0.00000 0.00268 0.00268 2.13242 D8 -2.09422 -0.00002 0.00000 0.00256 0.00256 -2.09166 D9 2.93215 0.00031 0.00000 0.00000 0.00000 2.93215 D10 -0.24926 0.00153 0.00000 0.04569 0.04563 -0.20362 D11 3.08856 0.00133 0.00000 0.03435 0.03437 3.12294 D12 -0.04224 0.00087 0.00000 0.03129 0.03131 -0.01093 D13 -0.00880 -0.00003 0.00000 -0.01631 -0.01633 -0.02513 D14 -3.13960 -0.00049 0.00000 -0.01937 -0.01940 3.12419 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.045017 0.001800 NO RMS Displacement 0.015998 0.001200 NO Predicted change in Energy=-7.809455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310026 -0.588342 0.012521 2 8 0 0.448009 0.274535 0.759002 3 6 0 1.598242 -0.216346 1.351844 4 6 0 2.480920 0.615950 1.877750 5 1 0 3.367206 0.221212 2.353548 6 1 0 2.339656 1.688605 1.852930 7 6 0 -1.510793 0.122427 -0.543429 8 1 0 -2.112266 -0.577688 -1.117118 9 1 0 -2.101773 0.548090 0.269602 10 1 0 -1.189501 0.948634 -1.180755 11 8 0 -0.030369 -1.743958 -0.155669 12 1 0 1.690499 -1.293119 1.331996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369821 0.000000 3 C 2.360859 1.384002 0.000000 4 C 3.566339 2.345396 1.322276 0.000000 5 H 4.433714 3.326729 2.079448 1.080604 0.000000 6 H 3.948722 2.602806 2.104667 1.082202 1.860032 7 C 1.502036 2.357195 3.656901 4.694618 5.674249 8 H 2.127032 3.286506 4.471489 5.611716 6.535165 9 H 2.137270 2.610696 3.930104 4.857141 5.861690 10 H 2.135340 2.626501 3.942429 4.789271 5.812403 11 O 1.200811 2.267109 2.694172 4.001315 4.658495 12 H 2.497964 2.080779 1.080900 2.137091 2.479539 6 7 8 9 10 6 H 0.000000 7 C 4.798062 0.000000 8 H 5.811788 1.086762 0.000000 9 H 4.851184 1.091542 1.786191 0.000000 10 H 4.712298 1.091802 1.784714 1.759605 0.000000 11 O 4.629684 2.413588 2.572716 3.118502 3.105551 12 H 3.095716 3.971052 4.579413 4.347419 4.431002 11 12 11 O 0.000000 12 H 2.319005 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3909925 2.2361212 1.8319438 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1774385053 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002654 -0.005500 0.005364 Rot= 0.999995 0.002616 0.000636 0.001603 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574713426 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466269 -0.000236775 0.000718948 2 8 0.000418855 0.000337308 -0.000670909 3 6 0.000468771 -0.000020882 -0.000867988 4 6 -0.000456868 -0.000104387 0.000800737 5 1 0.000007376 0.000004983 -0.000016987 6 1 -0.000004059 0.000006489 0.000008349 7 6 0.000006613 0.000004055 -0.000024420 8 1 -0.000001529 0.000000334 0.000000258 9 1 -0.000002384 -0.000005887 0.000003258 10 1 -0.000003464 0.000002228 0.000004850 11 8 0.000005998 0.000016850 -0.000000337 12 1 0.000026960 -0.000004314 0.000044241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867988 RMS 0.000305884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260546 RMS 0.000246032 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.74D-05 DEPred=-7.81D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.04D-02 DXNew= 4.2437D-01 2.1108D-01 Trust test= 9.91D-01 RLast= 7.04D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00601 0.01572 0.02548 0.03290 0.04064 Eigenvalues --- 0.04904 0.07272 0.07476 0.10339 0.13390 Eigenvalues --- 0.14234 0.15269 0.15909 0.16532 0.19787 Eigenvalues --- 0.21902 0.22956 0.27330 0.32789 0.34535 Eigenvalues --- 0.34652 0.34949 0.35393 0.35635 0.35924 Eigenvalues --- 0.36386 0.52478 0.63218 0.974211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.83858188D-08 EMin= 6.01106411D-03 Quartic linear search produced a step of -0.00564. Iteration 1 RMS(Cart)= 0.00043212 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58859 0.00001 -0.00000 0.00007 0.00007 2.58865 R2 2.83844 0.00001 0.00000 0.00003 0.00003 2.83847 R3 2.26920 -0.00001 0.00000 -0.00003 -0.00003 2.26917 R4 2.61538 0.00006 0.00001 0.00011 0.00011 2.61550 R5 2.49874 -0.00005 -0.00000 -0.00006 -0.00006 2.49868 R6 2.04260 0.00001 0.00000 0.00001 0.00001 2.04261 R7 2.04205 -0.00000 0.00000 -0.00001 -0.00001 2.04204 R8 2.04506 0.00001 0.00000 0.00001 0.00001 2.04508 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.06272 0.00000 0.00000 0.00001 0.00001 2.06272 R11 2.06321 -0.00000 0.00000 -0.00001 -0.00001 2.06319 A1 1.92411 0.00001 0.00000 0.00002 0.00003 1.92414 A2 2.15755 -0.00001 -0.00000 -0.00005 -0.00005 2.15750 A3 2.20152 0.00000 0.00000 0.00002 0.00002 2.20155 A4 2.06000 -0.00002 -0.00001 -0.00012 -0.00013 2.05987 A5 2.09660 0.00001 0.00000 0.00002 0.00002 2.09662 A6 2.00028 0.00004 0.00001 0.00026 0.00026 2.00054 A7 2.18630 -0.00004 -0.00001 -0.00027 -0.00029 2.18601 A8 2.08598 0.00000 0.00000 0.00002 0.00003 2.08601 A9 2.12661 0.00000 -0.00000 -0.00001 -0.00001 2.12660 A10 2.07057 -0.00000 -0.00000 -0.00002 -0.00002 2.07056 A11 1.91026 0.00000 -0.00000 0.00001 0.00001 1.91027 A12 1.91948 -0.00001 0.00000 -0.00005 -0.00005 1.91943 A13 1.91654 0.00001 0.00000 0.00003 0.00004 1.91658 A14 1.92279 -0.00000 -0.00000 -0.00004 -0.00004 1.92275 A15 1.92008 0.00000 -0.00000 0.00004 0.00004 1.92012 A16 1.87446 0.00000 0.00000 0.00001 0.00001 1.87447 D1 3.13959 0.00000 -0.00001 -0.00016 -0.00017 3.13941 D2 -0.00128 -0.00001 -0.00001 -0.00035 -0.00036 -0.00163 D3 -3.12306 -0.00001 -0.00001 -0.00066 -0.00067 -3.12373 D4 -1.00842 -0.00001 -0.00001 -0.00073 -0.00075 -1.00917 D5 1.05068 -0.00001 -0.00001 -0.00073 -0.00074 1.04994 D6 0.01778 0.00001 -0.00001 -0.00047 -0.00048 0.01730 D7 2.13242 0.00000 -0.00002 -0.00054 -0.00056 2.13186 D8 -2.09166 0.00000 -0.00001 -0.00054 -0.00055 -2.09221 D9 2.93215 0.00126 -0.00000 0.00000 -0.00000 2.93215 D10 -0.20362 0.00069 -0.00026 -0.00020 -0.00046 -0.20408 D11 3.12294 -0.00030 -0.00019 0.00048 0.00029 3.12323 D12 -0.01093 -0.00031 -0.00018 0.00021 0.00004 -0.01089 D13 -0.02513 0.00034 0.00009 0.00071 0.00080 -0.02433 D14 3.12419 0.00033 0.00011 0.00044 0.00055 3.12474 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-4.643957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3698 -DE/DX = 0.0 ! ! R2 R(1,7) 1.502 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.384 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.3223 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0809 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0806 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.2435 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.6186 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1379 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0291 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.1262 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.6074 -DE/DX = 0.0 ! ! A7 A(4,3,12) 125.2655 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.5179 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.8455 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6351 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4501 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9784 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8098 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1677 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0126 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3988 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.8852 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.0731 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.9382 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -57.7783 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.1998 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.0188 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 122.1787 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -119.8433 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 168.0 -DE/DX = 0.0013 ! ! D10 D(1,2,3,12) -11.6668 -DE/DX = 0.0007 ! ! D11 D(2,3,4,5) 178.9311 -DE/DX = -0.0003 ! ! D12 D(2,3,4,6) -0.6261 -DE/DX = -0.0003 ! ! D13 D(12,3,4,5) -1.4399 -DE/DX = 0.0003 ! ! D14 D(12,3,4,6) 179.0029 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02852641 RMS(Int)= 0.00976860 Iteration 2 RMS(Cart)= 0.00060899 RMS(Int)= 0.00976071 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00976071 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00976071 Iteration 1 RMS(Cart)= 0.01015021 RMS(Int)= 0.00347576 Iteration 2 RMS(Cart)= 0.00361416 RMS(Int)= 0.00385346 Iteration 3 RMS(Cart)= 0.00128661 RMS(Int)= 0.00414393 Iteration 4 RMS(Cart)= 0.00045797 RMS(Int)= 0.00426246 Iteration 5 RMS(Cart)= 0.00016301 RMS(Int)= 0.00430635 Iteration 6 RMS(Cart)= 0.00005802 RMS(Int)= 0.00432218 Iteration 7 RMS(Cart)= 0.00002065 RMS(Int)= 0.00432785 Iteration 8 RMS(Cart)= 0.00000735 RMS(Int)= 0.00432986 Iteration 9 RMS(Cart)= 0.00000262 RMS(Int)= 0.00433058 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00433084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314399 -0.591402 0.015593 2 8 0 0.472242 0.281930 0.719269 3 6 0 1.624625 -0.209896 1.307275 4 6 0 2.474390 0.615848 1.894361 5 1 0 3.350186 0.217485 2.386305 6 1 0 2.316134 1.686423 1.903935 7 6 0 -1.512941 0.122021 -0.541799 8 1 0 -2.136656 -0.585633 -1.081580 9 1 0 -2.081620 0.583966 0.267396 10 1 0 -1.189426 0.921526 -1.211317 11 8 0 -0.057758 -1.756704 -0.119380 12 1 0 1.725027 -1.285564 1.272164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369917 0.000000 3 C 2.360891 1.384063 0.000000 4 C 3.572754 2.345408 1.322355 0.000000 5 H 4.438892 3.326519 2.079549 1.080612 0.000000 6 H 3.959044 2.603070 2.104807 1.082251 1.860033 7 C 1.502052 2.357290 3.656988 4.698675 5.677404 8 H 2.127073 3.286651 4.471582 5.617965 6.540387 9 H 2.137279 2.611059 3.930372 4.837898 5.841970 10 H 2.135400 2.626288 3.942374 4.812715 5.834951 11 O 1.200838 2.267214 2.694137 4.011973 4.667973 12 H 2.494011 2.081393 1.080914 2.136362 2.478227 6 7 8 9 10 6 H 0.000000 7 C 4.805288 0.000000 8 H 5.822618 1.086811 0.000000 9 H 4.820157 1.091598 1.786261 0.000000 10 H 4.751718 1.091845 1.784826 1.759702 0.000000 11 O 4.645890 2.413628 2.572752 3.118389 3.105787 12 H 3.095359 3.969407 4.576309 4.358355 4.419611 11 12 11 O 0.000000 12 H 2.310127 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4158600 2.2334239 1.8272334 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1396135493 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.08D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.004166 -0.008752 -0.010897 Rot= 0.999966 0.007063 -0.000631 0.004174 Ang= 0.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574792485 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205173 -0.000156744 0.000255103 2 8 0.001244509 0.000125019 -0.001584627 3 6 -0.001642387 -0.000318397 0.003037147 4 6 0.000021237 0.000194203 -0.000224728 5 1 0.000355279 0.000051225 -0.000661112 6 1 -0.000092922 -0.000026075 0.000215999 7 6 0.000001162 -0.000010047 -0.000006472 8 1 0.000009168 0.000021213 0.000031413 9 1 0.000004547 -0.000017406 -0.000020979 10 1 -0.000004770 -0.000016013 0.000032469 11 8 -0.000102468 0.000039535 -0.000035005 12 1 0.000411820 0.000113487 -0.001039209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037147 RMS 0.000711421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491554 RMS 0.000366424 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00601 0.01571 0.02548 0.03291 0.04064 Eigenvalues --- 0.04904 0.07272 0.07476 0.10342 0.13392 Eigenvalues --- 0.14236 0.15277 0.15910 0.16532 0.19793 Eigenvalues --- 0.21904 0.22957 0.27330 0.32786 0.34534 Eigenvalues --- 0.34652 0.34949 0.35393 0.35635 0.35924 Eigenvalues --- 0.36386 0.52477 0.63218 0.974211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.52864407D-04 EMin= 6.01106501D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01574432 RMS(Int)= 0.00024341 Iteration 2 RMS(Cart)= 0.00024529 RMS(Int)= 0.00008702 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008702 Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000356 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58877 0.00013 0.00000 0.00011 0.00011 2.58888 R2 2.83847 -0.00003 0.00000 -0.00012 -0.00012 2.83835 R3 2.26925 -0.00006 0.00000 -0.00004 -0.00004 2.26921 R4 2.61550 -0.00023 0.00000 -0.00091 -0.00091 2.61458 R5 2.49889 0.00002 0.00000 0.00012 0.00012 2.49901 R6 2.04263 -0.00004 0.00000 -0.00007 -0.00007 2.04256 R7 2.04206 -0.00003 0.00000 -0.00006 -0.00006 2.04200 R8 2.04516 -0.00001 0.00000 -0.00011 -0.00011 2.04505 R9 2.05377 -0.00003 0.00000 -0.00010 -0.00010 2.05368 R10 2.06282 -0.00003 0.00000 -0.00010 -0.00010 2.06272 R11 2.06329 -0.00003 0.00000 -0.00007 -0.00007 2.06322 A1 1.92412 -0.00008 0.00000 -0.00036 -0.00036 1.92376 A2 2.15754 0.00015 0.00000 0.00052 0.00052 2.15806 A3 2.20153 -0.00007 0.00000 -0.00015 -0.00015 2.20137 A4 2.05985 0.00033 0.00000 0.00141 0.00141 2.06126 A5 2.09643 -0.00007 0.00000 -0.00000 -0.00032 2.09611 A6 2.00112 -0.00009 0.00000 -0.00082 -0.00114 1.99997 A7 2.18481 0.00022 0.00000 0.00261 0.00229 2.18709 A8 2.08602 -0.00005 0.00000 -0.00036 -0.00037 2.08566 A9 2.12665 0.00006 0.00000 0.00029 0.00029 2.12695 A10 2.07049 -0.00001 0.00000 0.00009 0.00009 2.07058 A11 1.91025 0.00001 0.00000 0.00006 0.00006 1.91031 A12 1.91942 0.00000 0.00000 -0.00005 -0.00005 1.91937 A13 1.91656 -0.00000 0.00000 -0.00000 -0.00000 1.91656 A14 1.92276 -0.00001 0.00000 -0.00002 -0.00002 1.92275 A15 1.92014 0.00001 0.00000 0.00005 0.00005 1.92019 A16 1.87449 -0.00000 0.00000 -0.00004 -0.00004 1.87445 D1 3.13941 -0.00004 0.00000 0.00265 0.00265 -3.14112 D2 -0.00163 -0.00002 0.00000 0.00196 0.00196 0.00033 D3 -3.12373 0.00002 0.00000 0.00109 0.00109 -3.12263 D4 -1.00917 0.00001 0.00000 0.00108 0.00108 -1.00809 D5 1.04994 0.00000 0.00000 0.00100 0.00100 1.05094 D6 0.01730 -0.00001 0.00000 0.00180 0.00180 0.01910 D7 2.13186 -0.00002 0.00000 0.00178 0.00178 2.13364 D8 -2.09221 -0.00002 0.00000 0.00170 0.00170 -2.09051 D9 3.03687 -0.00029 0.00000 0.00000 0.00000 3.03687 D10 -0.14617 0.00120 0.00000 0.04472 0.04467 -0.10149 D11 3.09720 0.00149 0.00000 0.03489 0.03491 3.13211 D12 -0.03692 0.00103 0.00000 0.03144 0.03147 -0.00545 D13 0.00170 -0.00016 0.00000 -0.01475 -0.01477 -0.01308 D14 -3.13242 -0.00062 0.00000 -0.01820 -0.01822 3.13255 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.043145 0.001800 NO RMS Displacement 0.015765 0.001200 NO Predicted change in Energy=-7.680353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318433 -0.593771 0.022439 2 8 0 0.471006 0.280377 0.722071 3 6 0 1.620156 -0.211051 1.315571 4 6 0 2.471320 0.616258 1.898558 5 1 0 3.361388 0.221079 2.366816 6 1 0 2.302067 1.684800 1.925249 7 6 0 -1.510632 0.122784 -0.544289 8 1 0 -2.137523 -0.585185 -1.079858 9 1 0 -2.078432 0.595203 0.259387 10 1 0 -1.179991 0.914512 -1.219484 11 8 0 -0.068385 -1.761485 -0.103568 12 1 0 1.737263 -1.283521 1.249332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369976 0.000000 3 C 2.361523 1.383579 0.000000 4 C 3.573053 2.344823 1.322419 0.000000 5 H 4.438599 3.326111 2.079361 1.080580 0.000000 6 H 3.959747 2.602466 2.104984 1.082193 1.860005 7 C 1.501989 2.356987 3.656823 4.697548 5.676334 8 H 2.127022 3.286421 4.471935 5.617460 6.539697 9 H 2.137148 2.610139 3.930028 4.836069 5.845756 10 H 2.135316 2.626318 3.941347 4.810738 5.828079 11 O 1.200815 2.267559 2.696103 4.014009 4.668694 12 H 2.491367 2.080190 1.080876 2.137637 2.479994 6 7 8 9 10 6 H 0.000000 7 C 4.803664 0.000000 8 H 5.821809 1.086759 0.000000 9 H 4.811558 1.091546 1.786164 0.000000 10 H 4.754725 1.091809 1.784784 1.759606 0.000000 11 O 4.648874 2.413458 2.572578 3.118654 3.105140 12 H 3.096255 3.967820 4.574579 4.366821 4.408716 11 12 11 O 0.000000 12 H 2.306330 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4120586 2.2336117 1.8269358 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1443354662 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.08D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002597 -0.005044 0.005522 Rot= 0.999995 0.002640 0.000638 0.001649 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574868712 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242677 -0.000115330 0.000382502 2 8 0.000198525 0.000157127 -0.000371322 3 6 0.000267944 0.000036554 -0.000427002 4 6 -0.000251826 -0.000112493 0.000398351 5 1 0.000003694 0.000007684 -0.000012416 6 1 -0.000004515 0.000009142 0.000005477 7 6 0.000007306 0.000001595 -0.000023440 8 1 -0.000000896 0.000000036 -0.000000086 9 1 -0.000004131 -0.000006516 0.000003270 10 1 -0.000004014 0.000004004 0.000006293 11 8 -0.000000277 0.000017911 -0.000000128 12 1 0.000030867 0.000000287 0.000038501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427002 RMS 0.000159388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647270 RMS 0.000127221 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.62D-05 DEPred=-7.68D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 4.2437D-01 2.0759D-01 Trust test= 9.92D-01 RLast= 6.92D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.01573 0.02578 0.03284 0.04042 Eigenvalues --- 0.04908 0.07272 0.07476 0.10340 0.13391 Eigenvalues --- 0.14237 0.15272 0.15909 0.16532 0.19790 Eigenvalues --- 0.21904 0.22961 0.27330 0.32799 0.34535 Eigenvalues --- 0.34652 0.34950 0.35393 0.35635 0.35924 Eigenvalues --- 0.36388 0.52484 0.63218 0.974211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.35078016D-08 EMin= 6.01701276D-03 Quartic linear search produced a step of -0.00362. Iteration 1 RMS(Cart)= 0.00047850 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58888 0.00001 -0.00000 0.00008 0.00008 2.58896 R2 2.83835 0.00001 0.00000 0.00003 0.00003 2.83838 R3 2.26921 -0.00002 0.00000 -0.00004 -0.00004 2.26917 R4 2.61458 0.00006 0.00000 0.00010 0.00011 2.61469 R5 2.49901 -0.00005 -0.00000 -0.00006 -0.00006 2.49895 R6 2.04256 0.00000 0.00000 -0.00001 -0.00001 2.04255 R7 2.04200 -0.00000 0.00000 -0.00001 -0.00001 2.04199 R8 2.04505 0.00001 0.00000 0.00002 0.00002 2.04507 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R10 2.06272 0.00000 0.00000 0.00001 0.00001 2.06273 R11 2.06322 -0.00000 0.00000 -0.00001 -0.00001 2.06321 A1 1.92376 0.00001 0.00000 0.00001 0.00002 1.92377 A2 2.15806 -0.00001 -0.00000 -0.00003 -0.00003 2.15803 A3 2.20137 -0.00000 0.00000 0.00002 0.00002 2.20139 A4 2.06126 -0.00001 -0.00001 -0.00006 -0.00007 2.06120 A5 2.09611 -0.00000 0.00000 -0.00003 -0.00002 2.09609 A6 1.99997 0.00005 0.00000 0.00028 0.00029 2.00026 A7 2.18709 -0.00004 -0.00001 -0.00025 -0.00026 2.18683 A8 2.08566 0.00001 0.00000 0.00006 0.00006 2.08572 A9 2.12695 -0.00000 -0.00000 -0.00004 -0.00004 2.12691 A10 2.07058 -0.00000 -0.00000 -0.00002 -0.00002 2.07056 A11 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A12 1.91937 -0.00001 0.00000 -0.00006 -0.00005 1.91932 A13 1.91656 0.00001 0.00000 0.00005 0.00005 1.91660 A14 1.92275 -0.00000 0.00000 -0.00005 -0.00005 1.92270 A15 1.92019 0.00000 -0.00000 0.00004 0.00004 1.92023 A16 1.87445 -0.00000 0.00000 0.00001 0.00001 1.87446 D1 -3.14112 0.00000 -0.00001 -0.00024 -0.00024 -3.14137 D2 0.00033 -0.00001 -0.00001 -0.00037 -0.00038 -0.00005 D3 -3.12263 -0.00001 -0.00000 -0.00083 -0.00083 -3.12346 D4 -1.00809 -0.00001 -0.00000 -0.00092 -0.00092 -1.00902 D5 1.05094 -0.00001 -0.00000 -0.00091 -0.00091 1.05003 D6 0.01910 0.00000 -0.00001 -0.00069 -0.00070 0.01841 D7 2.13364 -0.00000 -0.00001 -0.00078 -0.00079 2.13285 D8 -2.09051 -0.00000 -0.00001 -0.00077 -0.00078 -2.09129 D9 3.03687 0.00065 -0.00000 0.00000 -0.00000 3.03687 D10 -0.10149 0.00035 -0.00016 -0.00017 -0.00033 -0.10182 D11 3.13211 -0.00015 -0.00013 0.00035 0.00022 3.13233 D12 -0.00545 -0.00016 -0.00011 0.00015 0.00004 -0.00541 D13 -0.01308 0.00018 0.00005 0.00054 0.00059 -0.01249 D14 3.13255 0.00017 0.00007 0.00034 0.00041 3.13295 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001466 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-4.258667D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,7) 1.502 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3836 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.3224 -DE/DX = -0.0001 ! ! R6 R(3,12) 1.0809 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0806 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.2231 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.6477 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1293 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1015 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.0984 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.5901 -DE/DX = 0.0 ! ! A7 A(4,3,12) 125.3112 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.4993 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.865 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6353 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4527 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9718 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8107 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1652 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0187 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3982 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9732 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.0189 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.9137 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -57.7594 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.2144 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.0945 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 122.2488 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -119.7774 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 174.0 -DE/DX = 0.0006 ! ! D10 D(1,2,3,12) -5.8152 -DE/DX = 0.0004 ! ! D11 D(2,3,4,5) 179.4565 -DE/DX = -0.0002 ! ! D12 D(2,3,4,6) -0.3124 -DE/DX = -0.0002 ! ! D13 D(12,3,4,5) -0.7494 -DE/DX = 0.0002 ! ! D14 D(12,3,4,6) 179.4817 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02847088 RMS(Int)= 0.00977046 Iteration 2 RMS(Cart)= 0.00061030 RMS(Int)= 0.00976258 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00976258 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00976258 Iteration 1 RMS(Cart)= 0.01014302 RMS(Int)= 0.00347761 Iteration 2 RMS(Cart)= 0.00361402 RMS(Int)= 0.00385556 Iteration 3 RMS(Cart)= 0.00128713 RMS(Int)= 0.00414633 Iteration 4 RMS(Cart)= 0.00045832 RMS(Int)= 0.00426502 Iteration 5 RMS(Cart)= 0.00016319 RMS(Int)= 0.00430899 Iteration 6 RMS(Cart)= 0.00005810 RMS(Int)= 0.00432486 Iteration 7 RMS(Cart)= 0.00002069 RMS(Int)= 0.00433053 Iteration 8 RMS(Cart)= 0.00000737 RMS(Int)= 0.00433255 Iteration 9 RMS(Cart)= 0.00000262 RMS(Int)= 0.00433327 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00433353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321755 -0.595350 0.026472 2 8 0 0.495047 0.287914 0.682060 3 6 0 1.646599 -0.203402 1.271116 4 6 0 2.463241 0.614418 1.913974 5 1 0 3.342920 0.215656 2.398554 6 1 0 2.275627 1.678591 1.973908 7 6 0 -1.512244 0.122412 -0.542369 8 1 0 -2.160269 -0.591985 -1.043220 9 1 0 -2.057560 0.630224 0.255345 10 1 0 -1.181097 0.886110 -1.248944 11 8 0 -0.093469 -1.770744 -0.064894 12 1 0 1.772764 -1.273843 1.190220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370079 0.000000 3 C 2.361605 1.383636 0.000000 4 C 3.575248 2.344782 1.322497 0.000000 5 H 4.440084 3.325951 2.079479 1.080585 0.000000 6 H 3.963547 2.602560 2.105110 1.082246 1.860005 7 C 1.502007 2.357081 3.656934 4.698953 5.677176 8 H 2.127061 3.286566 4.472068 5.619363 6.540885 9 H 2.137156 2.610568 3.930333 4.815490 5.824980 10 H 2.135388 2.626038 3.941269 4.833122 5.849827 11 O 1.200839 2.267678 2.696168 4.017671 4.671524 12 H 2.490315 2.080834 1.080882 2.136845 2.478723 6 7 8 9 10 6 H 0.000000 7 C 4.806381 0.000000 8 H 5.825440 1.086808 0.000000 9 H 4.777975 1.091600 1.786230 0.000000 10 H 4.792050 1.091852 1.784899 1.759703 0.000000 11 O 4.654809 2.413492 2.572597 3.118470 3.105444 12 H 3.095788 3.967703 4.574050 4.378453 4.397751 11 12 11 O 0.000000 12 H 2.303269 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4200478 2.2326626 1.8252723 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1267609710 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.004837 -0.007701 -0.010372 Rot= 0.999966 0.007109 -0.000613 0.004156 Ang= 0.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574846219 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046398 -0.000040598 -0.000063911 2 8 0.000868045 0.000121775 -0.001333920 3 6 -0.001859949 -0.000495938 0.003409302 4 6 0.000275261 0.000171683 -0.000598501 5 1 0.000383409 0.000100726 -0.000651143 6 1 -0.000113070 -0.000046388 0.000211478 7 6 -0.000001659 0.000001872 -0.000014706 8 1 0.000010304 0.000021316 0.000029944 9 1 0.000001222 -0.000021349 -0.000022129 10 1 -0.000008477 -0.000014891 0.000035735 11 8 -0.000049513 0.000060139 -0.000002833 12 1 0.000448029 0.000141653 -0.000999316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409302 RMS 0.000749411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657392 RMS 0.000398165 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00602 0.01573 0.02579 0.03285 0.04042 Eigenvalues --- 0.04908 0.07273 0.07475 0.10343 0.13393 Eigenvalues --- 0.14237 0.15280 0.15911 0.16532 0.19796 Eigenvalues --- 0.21907 0.22962 0.27330 0.32796 0.34534 Eigenvalues --- 0.34652 0.34949 0.35393 0.35635 0.35924 Eigenvalues --- 0.36388 0.52482 0.63218 0.974211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.50607961D-04 EMin= 6.01698217D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01532806 RMS(Int)= 0.00023286 Iteration 2 RMS(Cart)= 0.00023481 RMS(Int)= 0.00008401 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008401 Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58907 0.00001 0.00000 -0.00009 -0.00009 2.58898 R2 2.83838 -0.00002 0.00000 -0.00006 -0.00006 2.83832 R3 2.26926 -0.00007 0.00000 -0.00004 -0.00004 2.26922 R4 2.61469 -0.00009 0.00000 -0.00038 -0.00038 2.61431 R5 2.49916 -0.00003 0.00000 -0.00005 -0.00005 2.49911 R6 2.04257 -0.00001 0.00000 -0.00002 -0.00002 2.04255 R7 2.04201 -0.00002 0.00000 -0.00002 -0.00002 2.04199 R8 2.04515 -0.00001 0.00000 -0.00011 -0.00011 2.04504 R9 2.05377 -0.00003 0.00000 -0.00009 -0.00009 2.05368 R10 2.06283 -0.00003 0.00000 -0.00009 -0.00009 2.06273 R11 2.06330 -0.00004 0.00000 -0.00009 -0.00009 2.06321 A1 1.92375 -0.00003 0.00000 -0.00010 -0.00010 1.92365 A2 2.15807 0.00006 0.00000 0.00014 0.00014 2.15821 A3 2.20137 -0.00003 0.00000 -0.00005 -0.00005 2.20132 A4 2.06118 0.00012 0.00000 0.00048 0.00048 2.06166 A5 2.09588 0.00004 0.00000 0.00039 0.00008 2.09596 A6 2.00088 -0.00012 0.00000 -0.00070 -0.00101 1.99987 A7 2.18550 0.00016 0.00000 0.00216 0.00185 2.18735 A8 2.08573 -0.00002 0.00000 -0.00018 -0.00018 2.08554 A9 2.12696 0.00003 0.00000 0.00010 0.00010 2.12706 A10 2.07048 -0.00000 0.00000 0.00010 0.00009 2.07058 A11 1.91029 0.00000 0.00000 0.00003 0.00003 1.91032 A12 1.91930 0.00000 0.00000 -0.00008 -0.00008 1.91922 A13 1.91659 0.00000 0.00000 0.00008 0.00008 1.91667 A14 1.92271 -0.00002 0.00000 -0.00011 -0.00011 1.92261 A15 1.92025 0.00001 0.00000 0.00009 0.00009 1.92034 A16 1.87448 -0.00000 0.00000 -0.00001 -0.00001 1.87446 D1 -3.14137 -0.00004 0.00000 0.00228 0.00228 -3.13909 D2 -0.00005 -0.00002 0.00000 0.00144 0.00144 0.00139 D3 -3.12346 0.00002 0.00000 -0.00001 -0.00001 -3.12348 D4 -1.00902 0.00000 0.00000 -0.00018 -0.00018 -1.00920 D5 1.05003 0.00000 0.00000 -0.00020 -0.00020 1.04983 D6 0.01841 -0.00000 0.00000 0.00085 0.00085 0.01926 D7 2.13285 -0.00002 0.00000 0.00068 0.00068 2.13354 D8 -2.09129 -0.00002 0.00000 0.00066 0.00066 -2.09062 D9 3.14159 -0.00093 0.00000 0.00000 0.00000 -3.14159 D10 -0.04387 0.00084 0.00000 0.04394 0.04390 0.00003 D11 3.10630 0.00166 0.00000 0.03512 0.03514 3.14144 D12 -0.03144 0.00119 0.00000 0.03140 0.03142 -0.00002 D13 0.01353 -0.00030 0.00000 -0.01369 -0.01371 -0.00018 D14 -3.12421 -0.00077 0.00000 -0.01741 -0.01743 3.14155 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.040807 0.001800 NO RMS Displacement 0.015337 0.001200 NO Predicted change in Energy=-7.569128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325821 -0.596892 0.033441 2 8 0 0.493686 0.287037 0.684639 3 6 0 1.641893 -0.204803 1.279284 4 6 0 2.460665 0.614018 1.918089 5 1 0 3.354746 0.219479 2.379169 6 1 0 2.262581 1.675157 1.994769 7 6 0 -1.510293 0.122988 -0.545116 8 1 0 -2.160678 -0.591668 -1.042418 9 1 0 -2.055388 0.640046 0.246722 10 1 0 -1.172557 0.879242 -1.256488 11 8 0 -0.103536 -1.774110 -0.048493 12 1 0 1.784504 -1.270494 1.168626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370030 0.000000 3 C 2.361728 1.383434 0.000000 4 C 3.575291 2.344637 1.322470 0.000000 5 H 4.440211 3.325908 2.079334 1.080573 0.000000 6 H 3.963438 2.602366 2.105094 1.082188 1.859996 7 C 1.501975 2.356935 3.656796 4.698616 5.677091 8 H 2.127017 3.286411 4.472081 5.619172 6.541034 9 H 2.137032 2.610395 3.930629 4.815484 5.830417 10 H 2.135381 2.625843 3.940358 4.832038 5.843780 11 O 1.200818 2.267704 2.696709 4.018175 4.672008 12 H 2.489147 2.079990 1.080871 2.137821 2.480140 6 7 8 9 10 6 H 0.000000 7 C 4.805707 0.000000 8 H 5.824793 1.086758 0.000000 9 H 4.772000 1.091551 1.786081 0.000000 10 H 4.796283 1.091804 1.784877 1.759615 0.000000 11 O 4.655198 2.413417 2.572526 3.118497 3.105211 12 H 3.096438 3.966660 4.573180 4.386894 4.387112 11 12 11 O 0.000000 12 H 2.302108 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4196327 2.2327445 1.8252642 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1334185543 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 1.96D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002469 -0.004514 0.005554 Rot= 0.999995 0.002644 0.000633 0.001681 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574921558 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012364 -0.000025971 0.000008831 2 8 -0.000020470 0.000049493 -0.000024932 3 6 0.000031002 0.000003682 0.000017017 4 6 -0.000018855 -0.000067124 -0.000015583 5 1 -0.000000698 0.000008274 -0.000007277 6 1 -0.000004072 0.000011338 0.000003127 7 6 0.000009080 -0.000002147 -0.000022564 8 1 -0.000000155 0.000000236 -0.000000544 9 1 -0.000005542 -0.000006270 0.000003969 10 1 -0.000004752 0.000006833 0.000008132 11 8 -0.000007826 0.000017425 0.000001997 12 1 0.000034652 0.000004231 0.000027827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067124 RMS 0.000019875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059832 RMS 0.000017417 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.53D-05 DEPred=-7.57D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 4.2437D-01 2.0469D-01 Trust test= 9.95D-01 RLast= 6.82D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.01573 0.02594 0.03283 0.04031 Eigenvalues --- 0.04911 0.07273 0.07475 0.10342 0.13393 Eigenvalues --- 0.14239 0.15276 0.15911 0.16533 0.19794 Eigenvalues --- 0.21908 0.22961 0.27330 0.32802 0.34535 Eigenvalues --- 0.34652 0.34950 0.35393 0.35635 0.35924 Eigenvalues --- 0.36389 0.52489 0.63217 0.974191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.29877119D-08 EMin= 6.01970176D-03 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.00050687 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 0.00002 -0.00000 0.00009 0.00009 2.58907 R2 2.83832 0.00000 -0.00000 0.00003 0.00003 2.83836 R3 2.26922 -0.00002 -0.00000 -0.00004 -0.00004 2.26918 R4 2.61431 0.00006 -0.00000 0.00011 0.00011 2.61442 R5 2.49911 -0.00005 -0.00000 -0.00007 -0.00007 2.49904 R6 2.04255 -0.00000 -0.00000 -0.00002 -0.00002 2.04253 R7 2.04199 -0.00001 -0.00000 -0.00001 -0.00001 2.04197 R8 2.04504 0.00001 -0.00000 0.00003 0.00003 2.04507 R9 2.05368 0.00000 -0.00000 0.00000 0.00000 2.05368 R10 2.06273 0.00000 -0.00000 0.00001 0.00001 2.06274 R11 2.06321 -0.00000 -0.00000 -0.00001 -0.00001 2.06320 A1 1.92365 0.00001 -0.00000 0.00000 0.00000 1.92366 A2 2.15821 -0.00000 0.00000 -0.00001 -0.00001 2.15820 A3 2.20132 -0.00001 -0.00000 0.00001 0.00001 2.20133 A4 2.06166 0.00001 0.00000 -0.00002 -0.00002 2.06164 A5 2.09596 -0.00001 0.00000 -0.00007 -0.00007 2.09590 A6 1.99987 0.00005 -0.00000 0.00028 0.00028 2.00015 A7 2.18735 -0.00004 0.00000 -0.00022 -0.00022 2.18714 A8 2.08554 0.00001 -0.00000 0.00009 0.00009 2.08563 A9 2.12706 -0.00000 0.00000 -0.00005 -0.00005 2.12701 A10 2.07058 -0.00000 0.00000 -0.00003 -0.00003 2.07055 A11 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A12 1.91922 -0.00001 -0.00000 -0.00006 -0.00006 1.91915 A13 1.91667 0.00001 0.00000 0.00006 0.00006 1.91674 A14 1.92261 -0.00000 -0.00000 -0.00005 -0.00005 1.92255 A15 1.92034 0.00000 0.00000 0.00005 0.00005 1.92039 A16 1.87446 -0.00000 -0.00000 0.00001 0.00001 1.87447 D1 -3.13909 0.00000 0.00000 -0.00020 -0.00020 -3.13929 D2 0.00139 -0.00000 0.00000 -0.00025 -0.00025 0.00114 D3 -3.12348 -0.00000 -0.00000 -0.00097 -0.00097 -3.12445 D4 -1.00920 -0.00001 -0.00000 -0.00108 -0.00108 -1.01028 D5 1.04983 -0.00001 -0.00000 -0.00108 -0.00108 1.04875 D6 0.01926 0.00000 0.00000 -0.00092 -0.00092 0.01833 D7 2.13354 -0.00001 0.00000 -0.00103 -0.00103 2.13250 D8 -2.09062 -0.00001 0.00000 -0.00103 -0.00103 -2.09165 D9 -3.14159 -0.00000 0.00000 0.00000 -0.00000 -3.14159 D10 0.00003 -0.00000 0.00001 -0.00007 -0.00007 -0.00004 D11 3.14144 0.00001 0.00001 0.00018 0.00018 -3.14156 D12 -0.00002 0.00000 0.00000 0.00010 0.00011 0.00009 D13 -0.00018 0.00001 -0.00000 0.00026 0.00026 0.00008 D14 3.14155 0.00000 -0.00000 0.00019 0.00018 -3.14146 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001370 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-4.149255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,7) 1.502 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3834 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.3225 -DE/DX = -0.0001 ! ! R6 R(3,12) 1.0809 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0806 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.2171 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.6566 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1263 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1245 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.0897 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.5841 -DE/DX = 0.0 ! ! A7 A(4,3,12) 125.3262 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.4929 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.8717 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6354 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4533 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9632 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8171 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1572 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0276 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3989 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.8567 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.0798 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.9621 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -57.8228 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.1506 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.1033 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 122.2426 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -119.7839 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 0.0017 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -180.0086 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -0.0009 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) -0.0104 -DE/DX = 0.0 ! ! D14 D(12,3,4,6) -180.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02845242 RMS(Int)= 0.00977096 Iteration 2 RMS(Cart)= 0.00061081 RMS(Int)= 0.00976308 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00976308 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00976308 Iteration 1 RMS(Cart)= 0.01014661 RMS(Int)= 0.00347808 Iteration 2 RMS(Cart)= 0.00361676 RMS(Int)= 0.00385607 Iteration 3 RMS(Cart)= 0.00128832 RMS(Int)= 0.00414690 Iteration 4 RMS(Cart)= 0.00045879 RMS(Int)= 0.00426563 Iteration 5 RMS(Cart)= 0.00016336 RMS(Int)= 0.00430961 Iteration 6 RMS(Cart)= 0.00005817 RMS(Int)= 0.00432548 Iteration 7 RMS(Cart)= 0.00002071 RMS(Int)= 0.00433116 Iteration 8 RMS(Cart)= 0.00000737 RMS(Int)= 0.00433318 Iteration 9 RMS(Cart)= 0.00000263 RMS(Int)= 0.00433390 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00433416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328093 -0.596987 0.038457 2 8 0 0.517443 0.294678 0.644492 3 6 0 1.668324 -0.196000 1.235051 4 6 0 2.451058 0.610455 1.932249 5 1 0 3.334891 0.212380 2.409762 6 1 0 2.233264 1.664965 2.041009 7 6 0 -1.511363 0.122651 -0.542902 8 1 0 -2.181744 -0.597357 -1.004777 9 1 0 -2.033967 0.674206 0.240855 10 1 0 -1.174698 0.849599 -1.284748 11 8 0 -0.126269 -1.779854 -0.007456 12 1 0 1.820957 -1.258734 1.110232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370138 0.000000 3 C 2.361845 1.383492 0.000000 4 C 3.573240 2.344546 1.322546 0.000000 5 H 4.437975 3.325802 2.079463 1.080576 0.000000 6 H 3.960706 2.602304 2.105211 1.082244 1.859990 7 C 1.501993 2.357022 3.656920 4.697351 5.675602 8 H 2.127054 3.286553 4.472241 5.616741 6.538196 9 H 2.137031 2.610873 3.930985 4.793780 5.808793 10 H 2.135468 2.625500 3.940234 4.853078 5.864457 11 O 1.200839 2.267837 2.696847 4.014804 4.668144 12 H 2.490990 2.080661 1.080870 2.136962 2.478901 6 7 8 9 10 6 H 0.000000 7 C 4.803911 0.000000 8 H 5.821272 1.086807 0.000000 9 H 4.736182 1.091606 1.786144 0.000000 10 H 4.831117 1.091848 1.784995 1.759708 0.000000 11 O 4.650848 2.413444 2.572533 3.118234 3.105592 12 H 3.095861 3.968052 4.575183 4.399149 4.376637 11 12 11 O 0.000000 12 H 2.304883 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4103538 2.2335633 1.8266642 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1361579667 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.09D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.005450 -0.006679 -0.009765 Rot= 0.999966 0.007164 -0.000605 0.004139 Ang= 0.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574793778 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300356 0.000038299 -0.000412784 2 8 0.000495028 0.000195566 -0.001050108 3 6 -0.002115862 -0.000762546 0.003781182 4 6 0.000553380 0.000195694 -0.000973621 5 1 0.000404948 0.000147950 -0.000629283 6 1 -0.000127523 -0.000066525 0.000197543 7 6 -0.000006095 0.000013167 -0.000020202 8 1 0.000011210 0.000021410 0.000028890 9 1 -0.000001956 -0.000024009 -0.000022807 10 1 -0.000012221 -0.000013096 0.000038768 11 8 0.000006390 0.000083817 0.000030200 12 1 0.000492346 0.000170273 -0.000967778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003781182 RMS 0.000819193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818738 RMS 0.000468937 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00602 0.01573 0.02594 0.03283 0.04030 Eigenvalues --- 0.04911 0.07274 0.07474 0.10343 0.13394 Eigenvalues --- 0.14240 0.15283 0.15912 0.16533 0.19799 Eigenvalues --- 0.21910 0.22962 0.27330 0.32799 0.34535 Eigenvalues --- 0.34652 0.34949 0.35393 0.35635 0.35924 Eigenvalues --- 0.36389 0.52487 0.63218 0.974191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.49789615D-04 EMin= 6.01963528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01494306 RMS(Int)= 0.00022366 Iteration 2 RMS(Cart)= 0.00022670 RMS(Int)= 0.00008267 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008267 Iteration 1 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58919 -0.00010 0.00000 -0.00030 -0.00030 2.58888 R2 2.83836 -0.00000 0.00000 -0.00000 -0.00000 2.83835 R3 2.26926 -0.00008 0.00000 -0.00004 -0.00004 2.26922 R4 2.61442 0.00005 0.00000 0.00015 0.00015 2.61457 R5 2.49925 -0.00008 0.00000 -0.00023 -0.00023 2.49902 R6 2.04255 0.00001 0.00000 0.00002 0.00002 2.04257 R7 2.04199 -0.00000 0.00000 0.00002 0.00002 2.04201 R8 2.04515 -0.00002 0.00000 -0.00010 -0.00010 2.04504 R9 2.05377 -0.00003 0.00000 -0.00009 -0.00009 2.05368 R10 2.06284 -0.00003 0.00000 -0.00008 -0.00008 2.06275 R11 2.06329 -0.00004 0.00000 -0.00011 -0.00011 2.06318 A1 1.92363 0.00003 0.00000 0.00015 0.00015 1.92379 A2 2.15824 -0.00005 0.00000 -0.00023 -0.00023 2.15802 A3 2.20131 0.00002 0.00000 0.00007 0.00007 2.20138 A4 2.06162 -0.00009 0.00000 -0.00043 -0.00043 2.06119 A5 2.09565 0.00015 0.00000 0.00080 0.00050 2.09615 A6 2.00082 -0.00015 0.00000 -0.00050 -0.00080 2.00002 A7 2.18566 0.00009 0.00000 0.00166 0.00135 2.18701 A8 2.08564 -0.00000 0.00000 0.00000 -0.00000 2.08564 A9 2.12707 -0.00000 0.00000 -0.00008 -0.00008 2.12698 A10 2.07048 0.00000 0.00000 0.00008 0.00008 2.07056 A11 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A12 1.91914 0.00001 0.00000 -0.00013 -0.00013 1.91901 A13 1.91672 0.00001 0.00000 0.00019 0.00019 1.91691 A14 1.92257 -0.00002 0.00000 -0.00020 -0.00020 1.92237 A15 1.92041 0.00001 0.00000 0.00014 0.00014 1.92055 A16 1.87448 -0.00001 0.00000 -0.00000 -0.00000 1.87448 D1 -3.13929 -0.00004 0.00000 0.00186 0.00186 -3.13743 D2 0.00114 -0.00002 0.00000 0.00102 0.00102 0.00217 D3 -3.12445 0.00002 0.00000 -0.00109 -0.00109 -3.12554 D4 -1.01028 -0.00000 0.00000 -0.00142 -0.00142 -1.01170 D5 1.04875 -0.00000 0.00000 -0.00138 -0.00138 1.04737 D6 0.01833 -0.00000 0.00000 -0.00022 -0.00022 0.01811 D7 2.13250 -0.00002 0.00000 -0.00055 -0.00055 2.13196 D8 -2.09165 -0.00002 0.00000 -0.00052 -0.00052 -2.09216 D9 -3.03687 -0.00157 0.00000 0.00000 0.00000 -3.03687 D10 0.05792 0.00048 0.00000 0.04360 0.04358 0.10149 D11 3.11560 0.00182 0.00000 0.03512 0.03513 -3.13245 D12 -0.02593 0.00135 0.00000 0.03127 0.03128 0.00535 D13 0.02609 -0.00046 0.00000 -0.01334 -0.01336 0.01274 D14 -3.11544 -0.00093 0.00000 -0.01719 -0.01720 -3.13264 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.038716 0.001800 NO RMS Displacement 0.014941 0.001200 NO Predicted change in Energy=-7.529312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332164 -0.597718 0.045469 2 8 0 0.516020 0.294423 0.646726 3 6 0 1.663379 -0.197687 1.243106 4 6 0 2.448951 0.609277 1.936280 5 1 0 3.347103 0.216409 2.390856 6 1 0 2.221332 1.659857 2.061195 7 6 0 -1.509768 0.123055 -0.545898 8 1 0 -2.181779 -0.597239 -1.004834 9 1 0 -2.032804 0.682710 0.231745 10 1 0 -1.167010 0.842946 -1.291737 11 8 0 -0.135838 -1.781834 0.009570 12 1 0 1.832380 -1.254200 1.089744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369978 0.000000 3 C 2.361472 1.383572 0.000000 4 C 3.573038 2.344847 1.322424 0.000000 5 H 4.438542 3.326125 2.079359 1.080584 0.000000 6 H 3.959815 2.602542 2.105006 1.082189 1.859994 7 C 1.501992 2.357019 3.656812 4.697774 5.676482 8 H 2.127019 3.286461 4.471924 5.616893 6.539210 9 H 2.136906 2.611413 3.931884 4.795515 5.815720 10 H 2.135556 2.625091 3.939473 4.852821 5.859288 11 O 1.200818 2.267538 2.695981 4.013821 4.668445 12 H 2.491330 2.080216 1.080880 2.137599 2.479914 6 7 8 9 10 6 H 0.000000 7 C 4.804145 0.000000 8 H 5.820859 1.086759 0.000000 9 H 4.732798 1.091562 1.785942 0.000000 10 H 4.836358 1.091788 1.784994 1.759622 0.000000 11 O 4.648726 2.413469 2.572577 3.117983 3.105831 12 H 3.096244 3.967633 4.575185 4.407655 4.366441 11 12 11 O 0.000000 12 H 2.306307 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4131483 2.2335487 1.8269351 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1446588071 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.08D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002346 -0.004027 0.005551 Rot= 0.999995 0.002661 0.000625 0.001721 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574869003 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211066 0.000021839 -0.000378725 2 8 -0.000223331 0.000022681 0.000348126 3 6 -0.000229041 -0.000118510 0.000434696 4 6 0.000231048 0.000032417 -0.000412386 5 1 -0.000004812 0.000006672 -0.000003069 6 1 -0.000004211 0.000012303 0.000000530 7 6 0.000009450 -0.000005301 -0.000022386 8 1 0.000000326 0.000000423 -0.000000857 9 1 -0.000006339 -0.000005598 0.000005132 10 1 -0.000004891 0.000008994 0.000009614 11 8 -0.000014568 0.000017228 0.000005468 12 1 0.000035304 0.000006852 0.000013856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434696 RMS 0.000153042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650114 RMS 0.000127689 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.52D-05 DEPred=-7.53D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 4.2437D-01 2.0346D-01 Trust test= 9.99D-01 RLast= 6.78D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.01572 0.02594 0.03285 0.04028 Eigenvalues --- 0.04911 0.07274 0.07473 0.10343 0.13395 Eigenvalues --- 0.14242 0.15279 0.15912 0.16533 0.19800 Eigenvalues --- 0.21911 0.22963 0.27330 0.32800 0.34535 Eigenvalues --- 0.34652 0.34950 0.35393 0.35636 0.35924 Eigenvalues --- 0.36389 0.52492 0.63215 0.974171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.57870260D-08 EMin= 6.01785569D-03 Quartic linear search produced a step of 0.00484. Iteration 1 RMS(Cart)= 0.00052312 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58888 0.00002 -0.00000 0.00010 0.00010 2.58898 R2 2.83835 0.00000 -0.00000 0.00003 0.00003 2.83839 R3 2.26922 -0.00002 -0.00000 -0.00004 -0.00004 2.26917 R4 2.61457 0.00006 0.00000 0.00012 0.00012 2.61469 R5 2.49902 -0.00005 -0.00000 -0.00007 -0.00007 2.49895 R6 2.04257 -0.00000 0.00000 -0.00002 -0.00002 2.04254 R7 2.04201 -0.00001 0.00000 -0.00002 -0.00002 2.04199 R8 2.04504 0.00001 -0.00000 0.00003 0.00003 2.04507 R9 2.05368 0.00000 -0.00000 0.00000 0.00000 2.05368 R10 2.06275 0.00000 -0.00000 0.00001 0.00001 2.06276 R11 2.06318 -0.00000 -0.00000 -0.00001 -0.00001 2.06317 A1 1.92379 0.00001 0.00000 -0.00001 -0.00001 1.92378 A2 2.15802 0.00001 -0.00000 0.00000 -0.00000 2.15802 A3 2.20138 -0.00001 0.00000 0.00001 0.00001 2.20139 A4 2.06119 0.00001 -0.00000 -0.00001 -0.00001 2.06118 A5 2.09615 -0.00001 0.00000 -0.00009 -0.00009 2.09606 A6 2.00002 0.00004 -0.00000 0.00025 0.00025 2.00026 A7 2.18701 -0.00003 0.00001 -0.00016 -0.00015 2.18686 A8 2.08564 0.00001 -0.00000 0.00010 0.00010 2.08574 A9 2.12698 -0.00001 -0.00000 -0.00007 -0.00007 2.12691 A10 2.07056 -0.00000 0.00000 -0.00003 -0.00003 2.07052 A11 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91031 A12 1.91901 -0.00001 -0.00000 -0.00008 -0.00008 1.91894 A13 1.91691 0.00001 0.00000 0.00008 0.00008 1.91698 A14 1.92237 -0.00000 -0.00000 -0.00006 -0.00006 1.92231 A15 1.92055 0.00000 0.00000 0.00006 0.00006 1.92061 A16 1.87448 -0.00000 -0.00000 -0.00000 -0.00000 1.87448 D1 -3.13743 0.00000 0.00001 -0.00007 -0.00006 -3.13749 D2 0.00217 -0.00000 0.00000 -0.00002 -0.00002 0.00215 D3 -3.12554 -0.00000 -0.00001 -0.00105 -0.00106 -3.12660 D4 -1.01170 -0.00001 -0.00001 -0.00117 -0.00118 -1.01287 D5 1.04737 -0.00001 -0.00001 -0.00117 -0.00118 1.04619 D6 0.01811 -0.00000 -0.00000 -0.00110 -0.00110 0.01701 D7 2.13196 -0.00001 -0.00000 -0.00121 -0.00122 2.13074 D8 -2.09216 -0.00001 -0.00000 -0.00122 -0.00122 -2.09338 D9 -3.03687 -0.00065 0.00000 0.00000 -0.00000 -3.03687 D10 0.10149 -0.00035 0.00021 0.00004 0.00025 0.10174 D11 -3.13245 0.00017 0.00017 0.00000 0.00017 -3.13228 D12 0.00535 0.00017 0.00015 0.00006 0.00021 0.00556 D13 0.01274 -0.00016 -0.00006 -0.00004 -0.00011 0.01263 D14 -3.13264 -0.00017 -0.00008 0.00002 -0.00007 -3.13271 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-4.525105D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,7) 1.502 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3836 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.3224 -DE/DX = -0.0001 ! ! R6 R(3,12) 1.0809 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0806 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.2249 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.6452 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1298 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0977 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.1006 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.5926 -DE/DX = 0.0 ! ! A7 A(4,3,12) 125.3065 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.4985 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.8671 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6341 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4523 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9514 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8307 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1436 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0395 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3999 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.7615 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.1241 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.0804 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -57.9659 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.0098 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.0376 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 122.152 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -119.8722 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -174.0 -DE/DX = -0.0007 ! ! D10 D(1,2,3,12) 5.815 -DE/DX = -0.0004 ! ! D11 D(2,3,4,5) -179.4764 -DE/DX = 0.0002 ! ! D12 D(2,3,4,6) 0.3067 -DE/DX = 0.0002 ! ! D13 D(12,3,4,5) 0.7298 -DE/DX = -0.0002 ! ! D14 D(12,3,4,6) -179.4872 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02847190 RMS(Int)= 0.00977012 Iteration 2 RMS(Cart)= 0.00061055 RMS(Int)= 0.00976224 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00976223 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00976223 Iteration 1 RMS(Cart)= 0.01016050 RMS(Int)= 0.00347697 Iteration 2 RMS(Cart)= 0.00362209 RMS(Int)= 0.00385479 Iteration 3 RMS(Cart)= 0.00129005 RMS(Int)= 0.00414543 Iteration 4 RMS(Cart)= 0.00045931 RMS(Int)= 0.00426404 Iteration 5 RMS(Cart)= 0.00016351 RMS(Int)= 0.00430798 Iteration 6 RMS(Cart)= 0.00005821 RMS(Int)= 0.00432382 Iteration 7 RMS(Cart)= 0.00002072 RMS(Int)= 0.00432949 Iteration 8 RMS(Cart)= 0.00000738 RMS(Int)= 0.00433151 Iteration 9 RMS(Cart)= 0.00000263 RMS(Int)= 0.00433223 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00433249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333384 -0.596314 0.051470 2 8 0 0.539403 0.302153 0.606581 3 6 0 1.689725 -0.187756 1.199199 4 6 0 2.437856 0.604003 1.949144 5 1 0 3.325932 0.207630 2.420181 6 1 0 2.189220 1.645712 2.104966 7 6 0 -1.510307 0.122735 -0.543388 8 1 0 -2.201161 -0.601875 -0.966250 9 1 0 -2.010988 0.716005 0.224060 10 1 0 -1.170061 0.812067 -1.318728 11 8 0 -0.156137 -1.783998 0.052886 12 1 0 1.869705 -1.240362 1.032102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370090 0.000000 3 C 2.361604 1.383636 0.000000 4 C 3.566749 2.344721 1.322497 0.000000 5 H 4.432574 3.326082 2.079495 1.080585 0.000000 6 H 3.950577 2.602346 2.105116 1.082247 1.859987 7 C 1.502010 2.357102 3.656941 4.693860 5.672667 8 H 2.127058 3.286602 4.472098 5.610182 6.532379 9 H 2.136896 2.611913 3.932297 4.772910 5.793454 10 H 2.135653 2.624709 3.939287 4.872305 5.878669 11 O 1.200838 2.267682 2.696151 4.003392 4.657840 12 H 2.496005 2.080895 1.080877 2.136690 2.478718 6 7 8 9 10 6 H 0.000000 7 C 4.797889 0.000000 8 H 5.810289 1.086808 0.000000 9 H 4.695094 1.091617 1.786005 0.000000 10 H 4.868410 1.091833 1.785116 1.759711 0.000000 11 O 4.634074 2.413493 2.572582 3.117658 3.106272 12 H 3.095570 3.970476 4.579632 4.420417 4.356496 11 12 11 O 0.000000 12 H 2.314831 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3869726 2.2361402 1.8314040 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1680962093 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.006012 -0.005652 -0.009084 Rot= 0.999965 0.007217 -0.000608 0.004119 Ang= 0.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574637653 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000545209 0.000074276 -0.000769660 2 8 0.000146436 0.000347787 -0.000748504 3 6 -0.002395733 -0.001116075 0.004129474 4 6 0.000841122 0.000271384 -0.001325576 5 1 0.000418680 0.000190637 -0.000596813 6 1 -0.000136739 -0.000084840 0.000174039 7 6 -0.000013500 0.000024709 -0.000023036 8 1 0.000011697 0.000021181 0.000028100 9 1 -0.000005118 -0.000026081 -0.000023363 10 1 -0.000015109 -0.000012180 0.000041204 11 8 0.000060217 0.000107939 0.000060913 12 1 0.000542836 0.000201263 -0.000946777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129474 RMS 0.000913698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002196703 RMS 0.000560947 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00602 0.01572 0.02595 0.03285 0.04028 Eigenvalues --- 0.04911 0.07275 0.07473 0.10344 0.13396 Eigenvalues --- 0.14242 0.15286 0.15913 0.16533 0.19804 Eigenvalues --- 0.21913 0.22963 0.27330 0.32797 0.34534 Eigenvalues --- 0.34652 0.34949 0.35393 0.35636 0.35924 Eigenvalues --- 0.36388 0.52491 0.63216 0.974171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.50646436D-04 EMin= 6.01774933D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01472124 RMS(Int)= 0.00021870 Iteration 2 RMS(Cart)= 0.00022324 RMS(Int)= 0.00008331 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008331 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58910 -0.00022 0.00000 -0.00051 -0.00051 2.58859 R2 2.83839 0.00001 0.00000 0.00006 0.00006 2.83844 R3 2.26926 -0.00010 0.00000 -0.00004 -0.00004 2.26921 R4 2.61469 0.00020 0.00000 0.00068 0.00068 2.61538 R5 2.49916 -0.00013 0.00000 -0.00041 -0.00041 2.49875 R6 2.04256 0.00004 0.00000 0.00005 0.00005 2.04262 R7 2.04201 0.00001 0.00000 0.00005 0.00005 2.04206 R8 2.04515 -0.00002 0.00000 -0.00010 -0.00010 2.04505 R9 2.05377 -0.00003 0.00000 -0.00009 -0.00009 2.05368 R10 2.06286 -0.00003 0.00000 -0.00007 -0.00007 2.06279 R11 2.06326 -0.00004 0.00000 -0.00013 -0.00013 2.06313 A1 1.92376 0.00008 0.00000 0.00038 0.00038 1.92414 A2 2.15806 -0.00015 0.00000 -0.00057 -0.00057 2.15748 A3 2.20136 0.00007 0.00000 0.00019 0.00019 2.20155 A4 2.06117 -0.00029 0.00000 -0.00129 -0.00129 2.05988 A5 2.09579 0.00025 0.00000 0.00119 0.00088 2.09667 A6 2.00098 -0.00017 0.00000 -0.00027 -0.00057 2.00040 A7 2.18523 0.00003 0.00000 0.00118 0.00087 2.18610 A8 2.08576 0.00002 0.00000 0.00018 0.00018 2.08593 A9 2.12697 -0.00003 0.00000 -0.00026 -0.00026 2.12671 A10 2.07045 0.00001 0.00000 0.00007 0.00007 2.07052 A11 1.91028 -0.00000 0.00000 -0.00001 -0.00001 1.91027 A12 1.91892 0.00001 0.00000 -0.00017 -0.00017 1.91874 A13 1.91697 0.00001 0.00000 0.00029 0.00029 1.91727 A14 1.92233 -0.00002 0.00000 -0.00029 -0.00029 1.92204 A15 1.92062 0.00001 0.00000 0.00019 0.00019 1.92081 A16 1.87449 -0.00001 0.00000 0.00000 0.00000 1.87449 D1 -3.13749 -0.00005 0.00000 0.00165 0.00165 -3.13584 D2 0.00215 -0.00002 0.00000 0.00095 0.00095 0.00310 D3 -3.12660 0.00002 0.00000 -0.00205 -0.00205 -3.12865 D4 -1.01287 -0.00000 0.00000 -0.00252 -0.00252 -1.01540 D5 1.04619 0.00000 0.00000 -0.00245 -0.00245 1.04374 D6 0.01701 -0.00001 0.00000 -0.00133 -0.00133 0.01568 D7 2.13074 -0.00003 0.00000 -0.00180 -0.00180 2.12893 D8 -2.09338 -0.00002 0.00000 -0.00173 -0.00173 -2.09512 D9 -2.93215 -0.00220 0.00000 0.00000 0.00000 -2.93215 D10 0.15968 0.00014 0.00000 0.04379 0.04377 0.20345 D11 3.12488 0.00197 0.00000 0.03491 0.03492 -3.12338 D12 -0.02046 0.00150 0.00000 0.03110 0.03111 0.01065 D13 0.03865 -0.00063 0.00000 -0.01376 -0.01376 0.02488 D14 -3.10669 -0.00109 0.00000 -0.01757 -0.01758 -3.12427 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.037295 0.001800 NO RMS Displacement 0.014709 0.001200 NO Predicted change in Energy=-7.572882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337486 -0.596291 0.058536 2 8 0 0.537920 0.302390 0.608486 3 6 0 1.684570 -0.189805 1.207139 4 6 0 2.436165 0.602084 1.953093 5 1 0 3.338365 0.211880 2.401982 6 1 0 2.178290 1.639045 2.124425 7 6 0 -1.509036 0.122993 -0.546630 8 1 0 -2.200923 -0.601969 -0.967069 9 1 0 -2.010754 0.723416 0.214498 10 1 0 -1.163058 0.805591 -1.325286 11 8 0 -0.165397 -1.784649 0.070683 12 1 0 1.881147 -1.234687 1.012366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369820 0.000000 3 C 2.360769 1.383997 0.000000 4 C 3.566313 2.345446 1.322282 0.000000 5 H 4.433594 3.326757 2.079432 1.080613 0.000000 6 H 3.948893 2.602985 2.104725 1.082194 1.860003 7 C 1.502040 2.357224 3.656866 4.694971 5.674461 8 H 2.127040 3.286564 4.471479 5.610675 6.534261 9 H 2.136767 2.613088 3.933793 4.776245 5.801709 10 H 2.135838 2.624120 3.938651 4.872739 5.874336 11 O 1.200815 2.267073 2.693963 4.001010 4.658050 12 H 2.497934 2.080861 1.080906 2.136993 2.479329 6 7 8 9 10 6 H 0.000000 7 C 4.798888 0.000000 8 H 5.810077 1.086760 0.000000 9 H 4.694069 1.091579 1.785753 0.000000 10 H 4.874398 1.091763 1.785136 1.759624 0.000000 11 O 4.629515 2.413615 2.572747 3.117116 3.106992 12 H 3.095692 3.970782 4.580589 4.429182 4.346784 11 12 11 O 0.000000 12 H 2.318959 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3926865 2.2360331 1.8319419 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1780235320 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002276 -0.003641 0.005585 Rot= 0.999995 0.002708 0.000613 0.001781 Ang= 0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574713595 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414310 0.000027334 -0.000756660 2 8 -0.000396392 0.000075847 0.000723762 3 6 -0.000498264 -0.000320128 0.000801076 4 6 0.000482944 0.000178705 -0.000767529 5 1 -0.000008331 0.000003819 -0.000000094 6 1 -0.000005595 0.000011980 -0.000002240 7 6 0.000006703 -0.000006410 -0.000020981 8 1 0.000000738 0.000000045 -0.000000979 9 1 -0.000006438 -0.000005337 0.000005801 10 1 -0.000004239 0.000009255 0.000010115 11 8 -0.000017294 0.000017413 0.000009753 12 1 0.000031857 0.000007477 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801076 RMS 0.000301904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269007 RMS 0.000247500 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.59D-05 DEPred=-7.57D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 4.2437D-01 2.0424D-01 Trust test= 1.00D+00 RLast= 6.81D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00601 0.01570 0.02580 0.03290 0.04034 Eigenvalues --- 0.04910 0.07276 0.07471 0.10345 0.13397 Eigenvalues --- 0.14245 0.15282 0.15914 0.16533 0.19805 Eigenvalues --- 0.21914 0.22963 0.27330 0.32796 0.34535 Eigenvalues --- 0.34652 0.34949 0.35393 0.35637 0.35924 Eigenvalues --- 0.36387 0.52494 0.63212 0.974141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.60460511D-08 EMin= 6.01172601D-03 Quartic linear search produced a step of 0.00953. Iteration 1 RMS(Cart)= 0.00052954 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58859 0.00002 -0.00000 0.00010 0.00010 2.58868 R2 2.83844 0.00000 0.00000 0.00003 0.00003 2.83848 R3 2.26921 -0.00002 -0.00000 -0.00004 -0.00004 2.26917 R4 2.61538 0.00006 0.00001 0.00013 0.00013 2.61551 R5 2.49875 -0.00005 -0.00000 -0.00007 -0.00007 2.49868 R6 2.04262 -0.00000 0.00000 -0.00002 -0.00002 2.04260 R7 2.04206 -0.00001 0.00000 -0.00002 -0.00002 2.04204 R8 2.04505 0.00001 -0.00000 0.00003 0.00003 2.04508 R9 2.05368 0.00000 -0.00000 0.00000 0.00000 2.05368 R10 2.06279 0.00000 -0.00000 0.00001 0.00001 2.06280 R11 2.06313 -0.00000 -0.00000 -0.00001 -0.00002 2.06312 A1 1.92414 0.00001 0.00000 -0.00000 -0.00000 1.92414 A2 2.15748 0.00001 -0.00001 0.00000 -0.00000 2.15748 A3 2.20155 -0.00001 0.00000 0.00000 0.00000 2.20156 A4 2.05988 0.00001 -0.00001 -0.00003 -0.00004 2.05983 A5 2.09667 -0.00000 0.00001 -0.00010 -0.00009 2.09658 A6 2.00040 0.00003 -0.00001 0.00017 0.00016 2.00056 A7 2.18610 -0.00002 0.00001 -0.00007 -0.00007 2.18603 A8 2.08593 0.00001 0.00000 0.00011 0.00011 2.08604 A9 2.12671 -0.00001 -0.00000 -0.00008 -0.00008 2.12662 A10 2.07052 0.00000 0.00000 -0.00002 -0.00002 2.07050 A11 1.91027 -0.00000 -0.00000 0.00001 0.00001 1.91028 A12 1.91874 -0.00001 -0.00000 -0.00008 -0.00008 1.91866 A13 1.91727 0.00001 0.00000 0.00007 0.00008 1.91734 A14 1.92204 -0.00000 -0.00000 -0.00005 -0.00006 1.92198 A15 1.92081 0.00000 0.00000 0.00006 0.00006 1.92087 A16 1.87449 -0.00000 0.00000 -0.00000 -0.00000 1.87449 D1 -3.13584 0.00000 0.00002 0.00008 0.00010 -3.13574 D2 0.00310 0.00000 0.00001 0.00021 0.00021 0.00331 D3 -3.12865 -0.00000 -0.00002 -0.00104 -0.00106 -3.12971 D4 -1.01540 -0.00001 -0.00002 -0.00115 -0.00118 -1.01658 D5 1.04374 -0.00001 -0.00002 -0.00116 -0.00118 1.04255 D6 0.01568 -0.00000 -0.00001 -0.00117 -0.00118 0.01450 D7 2.12893 -0.00001 -0.00002 -0.00128 -0.00130 2.12763 D8 -2.09512 -0.00001 -0.00002 -0.00129 -0.00130 -2.09642 D9 -2.93215 -0.00127 0.00000 0.00000 -0.00000 -2.93215 D10 0.20345 -0.00069 0.00042 0.00014 0.00055 0.20400 D11 -3.12338 0.00032 0.00033 -0.00016 0.00017 -3.12321 D12 0.01065 0.00032 0.00030 0.00003 0.00033 0.01098 D13 0.02488 -0.00033 -0.00013 -0.00032 -0.00045 0.02443 D14 -3.12427 -0.00033 -0.00017 -0.00012 -0.00029 -3.12456 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001596 0.001800 YES RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-5.058661D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3698 -DE/DX = 0.0 ! ! R2 R(1,7) 1.502 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.384 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.3223 -DE/DX = -0.0001 ! ! R6 R(3,12) 1.0809 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0806 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.2453 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.6147 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1398 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0223 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.1303 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.6145 -DE/DX = 0.0 ! ! A7 A(4,3,12) 125.2541 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.5152 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.8514 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.632 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4505 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.936 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8513 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1248 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0543 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4006 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.6703 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.1776 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.2583 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.178 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.8018 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.8986 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.9789 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.0413 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -168.0 -DE/DX = -0.0013 ! ! D10 D(1,2,3,12) 11.6566 -DE/DX = -0.0007 ! ! D11 D(2,3,4,5) -178.9566 -DE/DX = 0.0003 ! ! D12 D(2,3,4,6) 0.6103 -DE/DX = 0.0003 ! ! D13 D(12,3,4,5) 1.4257 -DE/DX = -0.0003 ! ! D14 D(12,3,4,6) -179.0074 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02852848 RMS(Int)= 0.00976797 Iteration 2 RMS(Cart)= 0.00060948 RMS(Int)= 0.00976007 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00976007 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00976007 Iteration 1 RMS(Cart)= 0.01018461 RMS(Int)= 0.00347450 Iteration 2 RMS(Cart)= 0.00363005 RMS(Int)= 0.00385195 Iteration 3 RMS(Cart)= 0.00129238 RMS(Int)= 0.00414217 Iteration 4 RMS(Cart)= 0.00045992 RMS(Int)= 0.00426054 Iteration 5 RMS(Cart)= 0.00016365 RMS(Int)= 0.00430436 Iteration 6 RMS(Cart)= 0.00005822 RMS(Int)= 0.00432016 Iteration 7 RMS(Cart)= 0.00002072 RMS(Int)= 0.00432581 Iteration 8 RMS(Cart)= 0.00000737 RMS(Int)= 0.00432782 Iteration 9 RMS(Cart)= 0.00000262 RMS(Int)= 0.00432854 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00432879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337631 -0.593349 0.065484 2 8 0 0.560863 0.310229 0.568442 3 6 0 1.710754 -0.178753 1.163666 4 6 0 2.423639 0.595105 1.964640 5 1 0 3.315924 0.201382 2.429973 6 1 0 2.143536 1.620974 2.165645 7 6 0 -1.509067 0.122660 -0.543816 8 1 0 -2.218636 -0.605629 -0.927562 9 1 0 -1.988685 0.755820 0.205009 10 1 0 -1.166956 0.773448 -1.350958 11 8 0 -0.183122 -1.783127 0.116110 12 1 0 1.919184 -1.218761 0.955589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369931 0.000000 3 C 2.360884 1.384068 0.000000 4 C 3.555816 2.345306 1.322354 0.000000 5 H 4.423898 3.326787 2.079569 1.080614 0.000000 6 H 3.933204 2.602685 2.104823 1.082252 1.860002 7 C 1.502058 2.357309 3.656992 4.688468 5.668347 8 H 2.127080 3.286706 4.471639 5.599760 6.523470 9 H 2.136751 2.613585 3.934247 4.752971 5.778992 10 H 2.135936 2.623742 3.938431 4.890539 5.892276 11 O 1.200837 2.267214 2.694097 3.983498 4.640643 12 H 2.505323 2.081522 1.080905 2.136064 2.478205 6 7 8 9 10 6 H 0.000000 7 C 4.788281 0.000000 8 H 5.792602 1.086809 0.000000 9 H 4.654872 1.091634 1.785816 0.000000 10 H 4.903484 1.091807 1.785259 1.759712 0.000000 11 O 4.604546 2.413640 2.572755 3.116764 3.107458 12 H 3.094942 3.974988 4.587346 4.442272 4.337432 11 12 11 O 0.000000 12 H 2.333008 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3507532 2.2403969 1.8394769 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2231065268 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.87D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.006544 -0.004579 -0.008356 Rot= 0.999965 0.007255 -0.000623 0.004088 Ang= 0.96 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574384995 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000764657 0.000064241 -0.001112103 2 8 -0.000155797 0.000572258 -0.000443034 3 6 -0.002684514 -0.001543879 0.004433700 4 6 0.001126442 0.000397386 -0.001637771 5 1 0.000423849 0.000227633 -0.000554450 6 1 -0.000141089 -0.000099881 0.000143988 7 6 -0.000024429 0.000036266 -0.000023272 8 1 0.000012603 0.000020701 0.000026707 9 1 -0.000007351 -0.000027899 -0.000024437 10 1 -0.000016936 -0.000013161 0.000042990 11 8 0.000108032 0.000130187 0.000082751 12 1 0.000594533 0.000236147 -0.000935069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004433700 RMS 0.001022614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777124 RMS 0.000658007 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00601 0.01570 0.02581 0.03290 0.04033 Eigenvalues --- 0.04910 0.07277 0.07470 0.10345 0.13398 Eigenvalues --- 0.14244 0.15288 0.15915 0.16533 0.19809 Eigenvalues --- 0.21916 0.22964 0.27330 0.32792 0.34535 Eigenvalues --- 0.34652 0.34948 0.35393 0.35637 0.35924 Eigenvalues --- 0.36387 0.52492 0.63212 0.974141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.52643812D-04 EMin= 6.01157784D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01461760 RMS(Int)= 0.00021721 Iteration 2 RMS(Cart)= 0.00022367 RMS(Int)= 0.00008558 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008558 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58879 -0.00032 0.00000 -0.00070 -0.00070 2.58810 R2 2.83848 0.00003 0.00000 0.00012 0.00012 2.83859 R3 2.26925 -0.00011 0.00000 -0.00005 -0.00005 2.26920 R4 2.61551 0.00033 0.00000 0.00119 0.00119 2.61670 R5 2.49889 -0.00017 0.00000 -0.00057 -0.00057 2.49831 R6 2.04262 0.00007 0.00000 0.00010 0.00010 2.04271 R7 2.04206 0.00003 0.00000 0.00009 0.00009 2.04215 R8 2.04516 -0.00003 0.00000 -0.00010 -0.00010 2.04506 R9 2.05377 -0.00003 0.00000 -0.00009 -0.00009 2.05369 R10 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 R11 2.06322 -0.00004 0.00000 -0.00015 -0.00015 2.06306 A1 1.92412 0.00012 0.00000 0.00059 0.00059 1.92471 A2 2.15752 -0.00023 0.00000 -0.00088 -0.00088 2.15665 A3 2.20154 0.00011 0.00000 0.00029 0.00029 2.20182 A4 2.05982 -0.00046 0.00000 -0.00207 -0.00207 2.05775 A5 2.09628 0.00035 0.00000 0.00155 0.00123 2.09751 A6 2.00132 -0.00020 0.00000 -0.00008 -0.00039 2.00092 A7 2.18428 -0.00002 0.00000 0.00076 0.00045 2.18473 A8 2.08606 0.00004 0.00000 0.00035 0.00035 2.08641 A9 2.12668 -0.00006 0.00000 -0.00045 -0.00045 2.12623 A10 2.07043 0.00001 0.00000 0.00007 0.00007 2.07049 A11 1.91026 -0.00001 0.00000 -0.00002 -0.00002 1.91023 A12 1.91864 0.00001 0.00000 -0.00022 -0.00022 1.91842 A13 1.91733 0.00001 0.00000 0.00038 0.00038 1.91771 A14 1.92200 -0.00002 0.00000 -0.00037 -0.00037 1.92164 A15 1.92088 0.00001 0.00000 0.00022 0.00022 1.92111 A16 1.87451 -0.00001 0.00000 0.00001 0.00001 1.87451 D1 -3.13574 -0.00005 0.00000 0.00159 0.00159 -3.13415 D2 0.00331 -0.00003 0.00000 0.00111 0.00111 0.00442 D3 -3.12971 0.00002 0.00000 -0.00285 -0.00285 -3.13256 D4 -1.01658 0.00000 0.00000 -0.00346 -0.00346 -1.02003 D5 1.04255 0.00001 0.00000 -0.00335 -0.00335 1.03920 D6 0.01450 -0.00001 0.00000 -0.00235 -0.00235 0.01215 D7 2.12764 -0.00003 0.00000 -0.00296 -0.00296 2.12468 D8 -2.09642 -0.00002 0.00000 -0.00285 -0.00285 -2.09927 D9 -2.82743 -0.00278 0.00000 0.00000 0.00000 -2.82743 D10 0.26189 -0.00017 0.00000 0.04440 0.04439 0.30629 D11 3.13395 0.00210 0.00000 0.03449 0.03449 -3.11474 D12 -0.01504 0.00164 0.00000 0.03092 0.03092 0.01588 D13 0.05045 -0.00079 0.00000 -0.01484 -0.01484 0.03561 D14 -3.09854 -0.00125 0.00000 -0.01841 -0.01842 -3.11696 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.036402 0.001800 NO RMS Displacement 0.014595 0.001200 NO Predicted change in Energy=-7.673163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341782 -0.592635 0.072595 2 8 0 0.559349 0.310817 0.570026 3 6 0 1.705438 -0.181246 1.171482 4 6 0 2.422317 0.592490 1.968497 5 1 0 3.328412 0.205843 2.412703 6 1 0 2.133477 1.612858 2.184315 7 6 0 -1.508095 0.122793 -0.547277 8 1 0 -2.218253 -0.605924 -0.928984 9 1 0 -1.989245 0.762366 0.195039 10 1 0 -1.160502 0.767055 -1.357198 11 8 0 -0.192226 -1.782477 0.134699 12 1 0 1.930914 -1.211940 0.936326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369562 0.000000 3 C 2.359641 1.384700 0.000000 4 C 3.555167 2.346425 1.322050 0.000000 5 H 4.425381 3.327790 2.079546 1.080659 0.000000 6 H 3.930709 2.603674 2.104247 1.082200 1.860033 7 C 1.502120 2.357550 3.656961 4.690189 5.670994 8 H 2.127082 3.286719 4.470756 5.600579 6.526204 9 H 2.136622 2.615310 3.936308 4.757719 5.788370 10 H 2.136204 2.623020 3.937906 4.891555 5.888757 11 O 1.200812 2.266331 2.690723 3.979840 4.640863 12 H 2.508928 2.081863 1.080958 2.136077 2.478467 6 7 8 9 10 6 H 0.000000 7 C 4.789878 0.000000 8 H 5.792511 1.086763 0.000000 9 H 4.655899 1.091601 1.785523 0.000000 10 H 4.909989 1.091726 1.785295 1.759624 0.000000 11 O 4.597622 2.413847 2.573030 3.115950 3.108606 12 H 3.094834 3.976100 4.589360 4.451408 4.328224 11 12 11 O 0.000000 12 H 2.340051 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3591167 2.2401800 1.8402611 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2336836174 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.87D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002247 -0.003334 0.005634 Rot= 0.999994 0.002770 0.000595 0.001854 Ang= 0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574462147 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587898 -0.000006452 -0.001109149 2 8 -0.000532384 0.000202871 0.001084249 3 6 -0.000762581 -0.000587834 0.001104783 4 6 0.000721757 0.000359670 -0.001069041 5 1 -0.000011406 0.000000884 0.000002559 6 1 -0.000006573 0.000011204 -0.000005009 7 6 0.000002235 -0.000006954 -0.000016389 8 1 0.000001436 -0.000000840 -0.000001119 9 1 -0.000005824 -0.000004994 0.000005416 10 1 -0.000003098 0.000008204 0.000009155 11 8 -0.000016162 0.000017034 0.000012881 12 1 0.000024701 0.000007206 -0.000018335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109149 RMS 0.000441571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837178 RMS 0.000357817 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.72D-05 DEPred=-7.67D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 4.2437D-01 2.0663D-01 Trust test= 1.01D+00 RLast= 6.89D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.01567 0.02555 0.03297 0.04049 Eigenvalues --- 0.04907 0.07279 0.07468 0.10346 0.13399 Eigenvalues --- 0.14248 0.15284 0.15915 0.16534 0.19809 Eigenvalues --- 0.21916 0.22955 0.27330 0.32789 0.34535 Eigenvalues --- 0.34653 0.34949 0.35393 0.35638 0.35924 Eigenvalues --- 0.36384 0.52493 0.63208 0.974111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.30613748D-08 EMin= 6.00302607D-03 Quartic linear search produced a step of 0.01301. Iteration 1 RMS(Cart)= 0.00050980 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58810 0.00002 -0.00001 0.00009 0.00008 2.58818 R2 2.83859 0.00000 0.00000 0.00003 0.00003 2.83862 R3 2.26920 -0.00002 -0.00000 -0.00003 -0.00004 2.26917 R4 2.61670 0.00005 0.00002 0.00014 0.00015 2.61685 R5 2.49831 -0.00005 -0.00001 -0.00007 -0.00008 2.49824 R6 2.04271 0.00000 0.00000 -0.00001 -0.00001 2.04270 R7 2.04215 -0.00001 0.00000 -0.00002 -0.00002 2.04213 R8 2.04506 0.00001 -0.00000 0.00003 0.00003 2.04509 R9 2.05369 -0.00000 -0.00000 0.00000 0.00000 2.05369 R10 2.06283 0.00000 -0.00000 0.00001 0.00001 2.06284 R11 2.06306 -0.00000 -0.00000 -0.00001 -0.00001 2.06305 A1 1.92471 0.00001 0.00001 0.00001 0.00002 1.92473 A2 2.15665 0.00000 -0.00001 -0.00001 -0.00002 2.15663 A3 2.20182 -0.00001 0.00000 -0.00000 0.00000 2.20183 A4 2.05775 -0.00001 -0.00003 -0.00007 -0.00010 2.05765 A5 2.09751 0.00000 0.00002 -0.00009 -0.00008 2.09743 A6 2.00092 0.00001 -0.00001 0.00006 0.00005 2.00097 A7 2.18473 -0.00000 0.00001 0.00004 0.00004 2.18476 A8 2.08641 0.00000 0.00000 0.00011 0.00011 2.08652 A9 2.12623 -0.00001 -0.00001 -0.00010 -0.00010 2.12613 A10 2.07049 0.00000 0.00000 -0.00001 -0.00001 2.07049 A11 1.91023 -0.00000 -0.00000 0.00000 0.00000 1.91024 A12 1.91842 -0.00000 -0.00000 -0.00008 -0.00008 1.91834 A13 1.91771 0.00001 0.00000 0.00006 0.00007 1.91778 A14 1.92164 -0.00000 -0.00000 -0.00004 -0.00005 1.92159 A15 1.92111 0.00000 0.00000 0.00005 0.00005 1.92116 A16 1.87451 -0.00000 0.00000 0.00000 0.00000 1.87452 D1 -3.13415 0.00000 0.00002 0.00014 0.00016 -3.13399 D2 0.00442 0.00001 0.00001 0.00032 0.00033 0.00475 D3 -3.13256 -0.00000 -0.00004 -0.00094 -0.00097 -3.13353 D4 -1.02003 -0.00001 -0.00004 -0.00104 -0.00108 -1.02111 D5 1.03920 -0.00001 -0.00004 -0.00104 -0.00108 1.03812 D6 0.01215 -0.00001 -0.00003 -0.00112 -0.00115 0.01100 D7 2.12468 -0.00001 -0.00004 -0.00122 -0.00126 2.12342 D8 -2.09927 -0.00001 -0.00004 -0.00123 -0.00127 -2.10054 D9 -2.82743 -0.00184 0.00000 0.00000 -0.00000 -2.82743 D10 0.30629 -0.00100 0.00058 0.00020 0.00078 0.30707 D11 -3.11474 0.00046 0.00045 -0.00031 0.00014 -3.11460 D12 0.01588 0.00046 0.00040 -0.00002 0.00039 0.01627 D13 0.03561 -0.00047 -0.00019 -0.00054 -0.00073 0.03488 D14 -3.11696 -0.00047 -0.00024 -0.00024 -0.00048 -3.11744 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-5.537861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3696 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5021 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3847 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.322 -DE/DX = 0.0 ! ! R6 R(3,12) 1.081 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0807 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.2779 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.5667 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1551 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9002 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.1783 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.6444 -DE/DX = 0.0 ! ! A7 A(4,3,12) 125.1755 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.5423 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.8242 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6305 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4482 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9176 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.877 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1018 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0714 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4017 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.5736 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.2532 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.4824 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.4436 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.5419 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.6962 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.735 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.2795 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -162.0 -DE/DX = -0.0018 ! ! D10 D(1,2,3,12) 17.5489 -DE/DX = -0.001 ! ! D11 D(2,3,4,5) -178.4614 -DE/DX = 0.0005 ! ! D12 D(2,3,4,6) 0.9098 -DE/DX = 0.0005 ! ! D13 D(12,3,4,5) 2.0403 -DE/DX = -0.0005 ! ! D14 D(12,3,4,6) -178.5885 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02862046 RMS(Int)= 0.00976482 Iteration 2 RMS(Cart)= 0.00060755 RMS(Int)= 0.00975692 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00975692 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00975692 Iteration 1 RMS(Cart)= 0.01021893 RMS(Int)= 0.00347106 Iteration 2 RMS(Cart)= 0.00364089 RMS(Int)= 0.00384802 Iteration 3 RMS(Cart)= 0.00129549 RMS(Int)= 0.00413766 Iteration 4 RMS(Cart)= 0.00046072 RMS(Int)= 0.00425571 Iteration 5 RMS(Cart)= 0.00016382 RMS(Int)= 0.00429937 Iteration 6 RMS(Cart)= 0.00005825 RMS(Int)= 0.00431511 Iteration 7 RMS(Cart)= 0.00002071 RMS(Int)= 0.00432072 Iteration 8 RMS(Cart)= 0.00000736 RMS(Int)= 0.00432273 Iteration 9 RMS(Cart)= 0.00000262 RMS(Int)= 0.00432344 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00432369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340812 -0.588129 0.080392 2 8 0 0.581828 0.318768 0.530127 3 6 0 1.731387 -0.169092 1.128562 4 6 0 2.408412 0.583829 1.978710 5 1 0 3.304699 0.193598 2.439374 6 1 0 2.096273 1.590936 2.222812 7 6 0 -1.507645 0.122422 -0.544132 8 1 0 -2.234324 -0.608660 -0.888541 9 1 0 -1.967031 0.793824 0.183804 10 1 0 -1.165228 0.733637 -1.381470 11 8 0 -0.207221 -1.777184 0.181939 12 1 0 1.969466 -1.193950 0.880644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369667 0.000000 3 C 2.359716 1.384781 0.000000 4 C 3.540526 2.346286 1.322121 0.000000 5 H 4.411988 3.327900 2.079683 1.080658 0.000000 6 H 3.908666 2.603294 2.104334 1.082257 1.860039 7 C 1.502136 2.357643 3.657077 4.681146 5.662599 8 H 2.127120 3.286860 4.470882 5.585531 6.511483 9 H 2.136604 2.615779 3.936759 4.733951 5.765328 10 H 2.136298 2.622694 3.937710 4.907561 5.905145 11 O 1.200837 2.266461 2.690772 3.955288 4.616662 12 H 2.518890 2.082478 1.080962 2.135163 2.477453 6 7 8 9 10 6 H 0.000000 7 C 4.775012 0.000000 8 H 5.768259 1.086812 0.000000 9 H 4.615559 1.091654 1.785589 0.000000 10 H 4.935909 1.091772 1.785414 1.759714 0.000000 11 O 4.562398 2.413873 2.573038 3.115609 3.109059 12 H 3.094040 3.981598 4.598307 4.464621 4.319613 11 12 11 O 0.000000 12 H 2.359304 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3030808 2.2463148 1.8508365 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3015402483 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.36D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.007059 -0.003454 -0.007628 Rot= 0.999965 0.007265 -0.000648 0.004039 Ang= 0.96 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574045161 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000945603 0.000007634 -0.001423344 2 8 -0.000397719 0.000855728 -0.000145564 3 6 -0.002966992 -0.002023432 0.004682613 4 6 0.001396013 0.000562365 -0.001901612 5 1 0.000420472 0.000257958 -0.000503331 6 1 -0.000138182 -0.000108051 0.000110121 7 6 -0.000036528 0.000045508 -0.000020303 8 1 0.000014122 0.000020048 0.000024722 9 1 -0.000008144 -0.000028453 -0.000026303 10 1 -0.000017665 -0.000015144 0.000043654 11 8 0.000146243 0.000149690 0.000090734 12 1 0.000642777 0.000276148 -0.000931386 ------------------------------------------------------------------- Cartesian Forces: Max 0.004682613 RMS 0.001136451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003299582 RMS 0.000750286 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00600 0.01567 0.02556 0.03297 0.04048 Eigenvalues --- 0.04907 0.07280 0.07467 0.10345 0.13399 Eigenvalues --- 0.14246 0.15290 0.15916 0.16534 0.19812 Eigenvalues --- 0.21919 0.22956 0.27330 0.32786 0.34535 Eigenvalues --- 0.34653 0.34948 0.35393 0.35638 0.35924 Eigenvalues --- 0.36384 0.52491 0.63208 0.974111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.54873543D-04 EMin= 6.00283778D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01448697 RMS(Int)= 0.00021680 Iteration 2 RMS(Cart)= 0.00022621 RMS(Int)= 0.00008881 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008881 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58829 -0.00039 0.00000 -0.00084 -0.00084 2.58745 R2 2.83863 0.00004 0.00000 0.00017 0.00017 2.83880 R3 2.26925 -0.00012 0.00000 -0.00005 -0.00005 2.26920 R4 2.61686 0.00046 0.00000 0.00166 0.00166 2.61852 R5 2.49845 -0.00021 0.00000 -0.00073 -0.00073 2.49772 R6 2.04272 0.00009 0.00000 0.00016 0.00016 2.04288 R7 2.04215 0.00004 0.00000 0.00011 0.00011 2.04226 R8 2.04517 -0.00004 0.00000 -0.00009 -0.00009 2.04508 R9 2.05378 -0.00003 0.00000 -0.00008 -0.00008 2.05369 R10 2.06293 -0.00003 0.00000 -0.00006 -0.00006 2.06287 R11 2.06315 -0.00005 0.00000 -0.00017 -0.00017 2.06298 A1 1.92471 0.00015 0.00000 0.00078 0.00078 1.92549 A2 2.15667 -0.00029 0.00000 -0.00113 -0.00113 2.15554 A3 2.20180 0.00014 0.00000 0.00035 0.00035 2.20216 A4 2.05763 -0.00060 0.00000 -0.00276 -0.00276 2.05487 A5 2.09711 0.00044 0.00000 0.00189 0.00156 2.09867 A6 2.00175 -0.00023 0.00000 0.00001 -0.00032 2.00143 A7 2.18293 -0.00006 0.00000 0.00045 0.00012 2.18305 A8 2.08653 0.00006 0.00000 0.00051 0.00051 2.08704 A9 2.12619 -0.00008 0.00000 -0.00061 -0.00062 2.12557 A10 2.07042 0.00002 0.00000 0.00007 0.00007 2.07049 A11 1.91021 -0.00001 0.00000 -0.00003 -0.00003 1.91018 A12 1.91832 0.00002 0.00000 -0.00025 -0.00025 1.91808 A13 1.91778 0.00001 0.00000 0.00043 0.00043 1.91821 A14 1.92161 -0.00002 0.00000 -0.00041 -0.00041 1.92120 A15 1.92118 0.00001 0.00000 0.00025 0.00025 1.92142 A16 1.87453 -0.00001 0.00000 0.00002 0.00002 1.87454 D1 -3.13399 -0.00006 0.00000 0.00146 0.00146 -3.13253 D2 0.00475 -0.00003 0.00000 0.00119 0.00119 0.00595 D3 -3.13353 0.00002 0.00000 -0.00345 -0.00345 -3.13698 D4 -1.02111 0.00000 0.00000 -0.00414 -0.00414 -1.02525 D5 1.03812 0.00001 0.00000 -0.00400 -0.00400 1.03411 D6 0.01100 -0.00001 0.00000 -0.00317 -0.00317 0.00783 D7 2.12342 -0.00003 0.00000 -0.00386 -0.00386 2.11956 D8 -2.10054 -0.00002 0.00000 -0.00372 -0.00372 -2.10426 D9 -2.72271 -0.00330 0.00000 0.00000 0.00000 -2.72271 D10 0.36490 -0.00046 0.00000 0.04526 0.04526 0.41016 D11 -3.14062 0.00220 0.00000 0.03380 0.03380 -3.10682 D12 -0.00976 0.00175 0.00000 0.03062 0.03062 0.02086 D13 0.06090 -0.00095 0.00000 -0.01644 -0.01644 0.04445 D14 -3.09142 -0.00141 0.00000 -0.01962 -0.01963 -3.11105 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.036149 0.001800 NO RMS Displacement 0.014454 0.001200 NO Predicted change in Energy=-7.785231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344979 -0.586798 0.087445 2 8 0 0.580370 0.319554 0.531313 3 6 0 1.725960 -0.172100 1.136251 4 6 0 2.407401 0.580583 1.982473 5 1 0 3.317001 0.198200 2.423338 6 1 0 2.087038 1.581564 2.240507 7 6 0 -1.506962 0.122445 -0.547737 8 1 0 -2.233956 -0.609120 -0.890306 9 1 0 -1.968177 0.799698 0.173546 10 1 0 -1.159309 0.727225 -1.387468 11 8 0 -0.216192 -1.775262 0.201069 12 1 0 1.981609 -1.185990 0.861791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369221 0.000000 3 C 2.358126 1.385659 0.000000 4 C 3.539705 2.347774 1.321736 0.000000 5 H 4.413923 3.329209 2.079694 1.080718 0.000000 6 H 3.905404 2.604623 2.103592 1.082209 1.860090 7 C 1.502227 2.357998 3.657097 4.683385 5.666007 8 H 2.127141 3.286924 4.469771 5.586632 6.514993 9 H 2.136483 2.617944 3.939269 4.739822 5.775506 10 H 2.136623 2.621908 3.937350 4.909117 5.902496 11 O 1.200809 2.265354 2.686382 3.950525 4.616977 12 H 2.524214 2.083110 1.081045 2.134949 2.477435 6 7 8 9 10 6 H 0.000000 7 C 4.777046 0.000000 8 H 5.768196 1.086767 0.000000 9 H 4.618270 1.091624 1.785270 0.000000 10 H 4.942759 1.091682 1.785457 1.759627 0.000000 11 O 4.553291 2.414144 2.573395 3.114584 3.110525 12 H 3.093757 3.983578 4.601479 4.474086 4.311023 11 12 11 O 0.000000 12 H 2.369414 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.3137875 2.2459639 1.8518325 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3118770939 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.37D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002219 -0.003065 0.005616 Rot= 0.999994 0.002810 0.000571 0.001916 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.574123538 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727791 -0.000076883 -0.001426586 2 8 -0.000629750 0.000394622 0.001418472 3 6 -0.001012835 -0.000905141 0.001345019 4 6 0.000938221 0.000563796 -0.001314654 5 1 -0.000013798 -0.000001751 0.000005401 6 1 -0.000005167 0.000011417 -0.000007142 7 6 -0.000001655 -0.000008241 -0.000007995 8 1 0.000002361 -0.000001748 -0.000001214 9 1 -0.000004505 -0.000003455 0.000003775 10 1 -0.000001753 0.000006649 0.000006774 11 8 -0.000014410 0.000015678 0.000012927 12 1 0.000015500 0.000005057 -0.000034776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426586 RMS 0.000570540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346804 RMS 0.000456831 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.84D-05 DEPred=-7.79D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 4.2437D-01 2.0975D-01 Trust test= 1.01D+00 RLast= 6.99D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01563 0.02521 0.03306 0.04073 Eigenvalues --- 0.04903 0.07282 0.07464 0.10346 0.13400 Eigenvalues --- 0.14249 0.15284 0.15916 0.16534 0.19811 Eigenvalues --- 0.21918 0.22933 0.27330 0.32785 0.34535 Eigenvalues --- 0.34653 0.34950 0.35393 0.35639 0.35924 Eigenvalues --- 0.36379 0.52489 0.63204 0.974071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.14557763D-08 EMin= 5.99439319D-03 Quartic linear search produced a step of 0.01494. Iteration 1 RMS(Cart)= 0.00044927 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58745 0.00002 -0.00001 0.00009 0.00007 2.58752 R2 2.83880 0.00000 0.00000 0.00002 0.00002 2.83882 R3 2.26920 -0.00002 -0.00000 -0.00003 -0.00003 2.26917 R4 2.61852 0.00005 0.00002 0.00015 0.00017 2.61869 R5 2.49772 -0.00004 -0.00001 -0.00007 -0.00008 2.49764 R6 2.04288 0.00001 0.00000 0.00000 0.00001 2.04288 R7 2.04226 -0.00001 0.00000 -0.00002 -0.00002 2.04224 R8 2.04508 0.00001 -0.00000 0.00003 0.00003 2.04511 R9 2.05369 -0.00000 -0.00000 0.00000 0.00000 2.05369 R10 2.06287 0.00000 -0.00000 0.00001 0.00001 2.06288 R11 2.06298 -0.00000 -0.00000 -0.00001 -0.00001 2.06297 A1 1.92549 0.00001 0.00001 0.00002 0.00003 1.92552 A2 2.15554 0.00000 -0.00002 -0.00001 -0.00003 2.15551 A3 2.20216 -0.00001 0.00001 -0.00001 -0.00001 2.20215 A4 2.05487 -0.00002 -0.00004 -0.00012 -0.00016 2.05471 A5 2.09867 0.00001 0.00002 -0.00009 -0.00007 2.09860 A6 2.00143 -0.00001 -0.00000 -0.00007 -0.00008 2.00135 A7 2.18305 0.00002 0.00000 0.00016 0.00016 2.18321 A8 2.08704 0.00000 0.00001 0.00010 0.00011 2.08715 A9 2.12557 -0.00001 -0.00001 -0.00010 -0.00010 2.12547 A10 2.07049 0.00001 0.00000 -0.00000 -0.00000 2.07049 A11 1.91018 -0.00000 -0.00000 -0.00000 -0.00000 1.91018 A12 1.91808 -0.00000 -0.00000 -0.00006 -0.00006 1.91801 A13 1.91821 0.00001 0.00001 0.00005 0.00005 1.91826 A14 1.92120 -0.00000 -0.00001 -0.00003 -0.00003 1.92117 A15 1.92142 0.00000 0.00000 0.00004 0.00004 1.92146 A16 1.87454 -0.00000 0.00000 0.00000 0.00000 1.87455 D1 -3.13253 -0.00000 0.00002 0.00010 0.00012 -3.13241 D2 0.00595 0.00001 0.00002 0.00031 0.00032 0.00627 D3 -3.13698 0.00000 -0.00005 -0.00075 -0.00080 -3.13778 D4 -1.02525 -0.00000 -0.00006 -0.00082 -0.00088 -1.02613 D5 1.03411 -0.00000 -0.00006 -0.00082 -0.00088 1.03323 D6 0.00783 -0.00001 -0.00005 -0.00096 -0.00101 0.00682 D7 2.11956 -0.00001 -0.00006 -0.00103 -0.00109 2.11847 D8 -2.10426 -0.00001 -0.00006 -0.00104 -0.00109 -2.10535 D9 -2.72271 -0.00235 0.00000 0.00000 0.00000 -2.72271 D10 0.41016 -0.00127 0.00068 0.00025 0.00092 0.41108 D11 -3.10682 0.00058 0.00051 -0.00044 0.00007 -3.10676 D12 0.02086 0.00059 0.00046 -0.00008 0.00037 0.02123 D13 0.04445 -0.00061 -0.00025 -0.00071 -0.00096 0.04350 D14 -3.11105 -0.00060 -0.00029 -0.00036 -0.00065 -3.11170 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001562 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-5.762261D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3692 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5022 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3857 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3217 -DE/DX = 0.0 ! ! R6 R(3,12) 1.081 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0807 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.3222 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.5033 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1742 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.7355 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.2448 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.6736 -DE/DX = 0.0 ! ! A7 A(4,3,12) 125.0796 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.5786 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.7864 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6303 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4452 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8977 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9054 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0766 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0893 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4035 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.4808 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.3407 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.7358 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.7425 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.2504 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.4486 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.4419 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.5652 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -156.0 -DE/DX = -0.0023 ! ! D10 D(1,2,3,12) 23.5003 -DE/DX = -0.0013 ! ! D11 D(2,3,4,5) -178.0079 -DE/DX = 0.0006 ! ! D12 D(2,3,4,6) 1.1953 -DE/DX = 0.0006 ! ! D13 D(12,3,4,5) 2.547 -DE/DX = -0.0006 ! ! D14 D(12,3,4,6) -178.2498 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02874528 RMS(Int)= 0.00976127 Iteration 2 RMS(Cart)= 0.00060473 RMS(Int)= 0.00975336 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00975336 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00975336 Iteration 1 RMS(Cart)= 0.01026310 RMS(Int)= 0.00346715 Iteration 2 RMS(Cart)= 0.00365481 RMS(Int)= 0.00384357 Iteration 3 RMS(Cart)= 0.00129957 RMS(Int)= 0.00413255 Iteration 4 RMS(Cart)= 0.00046184 RMS(Int)= 0.00425024 Iteration 5 RMS(Cart)= 0.00016410 RMS(Int)= 0.00429374 Iteration 6 RMS(Cart)= 0.00005830 RMS(Int)= 0.00430940 Iteration 7 RMS(Cart)= 0.00002071 RMS(Int)= 0.00431498 Iteration 8 RMS(Cart)= 0.00000736 RMS(Int)= 0.00431697 Iteration 9 RMS(Cart)= 0.00000261 RMS(Int)= 0.00431768 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00431793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342874 -0.580747 0.095981 2 8 0 0.602368 0.327565 0.491607 3 6 0 1.751620 -0.158883 1.094012 4 6 0 2.392154 0.570289 1.991337 5 1 0 3.292001 0.184228 2.448700 6 1 0 2.047556 1.555918 2.276099 7 6 0 -1.506048 0.122022 -0.544228 8 1 0 -2.248422 -0.610925 -0.848919 9 1 0 -1.945889 0.830165 0.160631 10 1 0 -1.164823 0.692534 -1.410228 11 8 0 -0.228372 -1.766181 0.249772 12 1 0 2.020532 -1.165986 0.807458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369318 0.000000 3 C 2.358164 1.385750 0.000000 4 C 3.521028 2.347646 1.321805 0.000000 5 H 4.396907 3.329397 2.079827 1.080717 0.000000 6 H 3.877165 2.604195 2.103675 1.082266 1.860099 7 C 1.502239 2.358096 3.657203 4.671831 5.655330 8 H 2.127171 3.287061 4.469860 5.567518 6.496371 9 H 2.136471 2.618351 3.939668 4.715680 5.752215 10 H 2.136705 2.621668 3.937228 4.923177 5.917177 11 O 1.200840 2.265476 2.686357 3.919094 4.586110 12 H 2.536611 2.083662 1.081058 2.134087 2.476568 6 7 8 9 10 6 H 0.000000 7 C 4.757983 0.000000 8 H 5.737278 1.086815 0.000000 9 H 4.577065 1.091675 1.785345 0.000000 10 H 4.965261 1.091731 1.785570 1.759717 0.000000 11 O 4.508013 2.414167 2.573391 3.114294 3.110920 12 H 3.092960 3.990336 4.612553 4.487260 4.303338 11 12 11 O 0.000000 12 H 2.393494 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2456182 2.2538656 1.8653834 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4034263807 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.79D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.007543 -0.002309 -0.006914 Rot= 0.999966 0.007244 -0.000685 0.003975 Ang= 0.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.573628180 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001083452 -0.000093139 -0.001692597 2 8 -0.000575235 0.001180626 0.000133984 3 6 -0.003229622 -0.002532021 0.004866643 4 6 0.001639187 0.000757971 -0.002109966 5 1 0.000409604 0.000280290 -0.000445891 6 1 -0.000126242 -0.000108939 0.000074838 7 6 -0.000046656 0.000052999 -0.000013754 8 1 0.000015423 0.000019229 0.000022153 9 1 -0.000008136 -0.000027539 -0.000028755 10 1 -0.000017439 -0.000017572 0.000043538 11 8 0.000171015 0.000166012 0.000082876 12 1 0.000684649 0.000322083 -0.000933069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004866643 RMS 0.001247499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003756670 RMS 0.000832353 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.01563 0.02522 0.03307 0.04073 Eigenvalues --- 0.04903 0.07282 0.07464 0.10346 0.13400 Eigenvalues --- 0.14247 0.15290 0.15917 0.16534 0.19814 Eigenvalues --- 0.21921 0.22933 0.27330 0.32781 0.34535 Eigenvalues --- 0.34653 0.34949 0.35393 0.35639 0.35924 Eigenvalues --- 0.36379 0.52487 0.63204 0.974071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.56434311D-04 EMin= 5.99417164D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01421522 RMS(Int)= 0.00021588 Iteration 2 RMS(Cart)= 0.00022959 RMS(Int)= 0.00009229 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009229 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58764 -0.00044 0.00000 -0.00093 -0.00093 2.58670 R2 2.83882 0.00005 0.00000 0.00021 0.00021 2.83903 R3 2.26926 -0.00014 0.00000 -0.00006 -0.00006 2.26920 R4 2.61869 0.00057 0.00000 0.00206 0.00206 2.62075 R5 2.49785 -0.00024 0.00000 -0.00086 -0.00086 2.49699 R6 2.04290 0.00012 0.00000 0.00023 0.00023 2.04313 R7 2.04226 0.00005 0.00000 0.00013 0.00013 2.04239 R8 2.04519 -0.00004 0.00000 -0.00008 -0.00008 2.04511 R9 2.05378 -0.00003 0.00000 -0.00008 -0.00008 2.05370 R10 2.06297 -0.00003 0.00000 -0.00006 -0.00006 2.06291 R11 2.06307 -0.00005 0.00000 -0.00018 -0.00018 2.06289 A1 1.92550 0.00017 0.00000 0.00092 0.00092 1.92642 A2 2.15555 -0.00033 0.00000 -0.00130 -0.00130 2.15425 A3 2.20213 0.00015 0.00000 0.00038 0.00038 2.20251 A4 2.05470 -0.00069 0.00000 -0.00330 -0.00330 2.05140 A5 2.09827 0.00052 0.00000 0.00223 0.00188 2.10015 A6 2.00214 -0.00027 0.00000 -0.00004 -0.00038 2.00176 A7 2.18134 -0.00009 0.00000 0.00024 -0.00011 2.18124 A8 2.08716 0.00008 0.00000 0.00064 0.00064 2.08780 A9 2.12553 -0.00010 0.00000 -0.00074 -0.00074 2.12479 A10 2.07042 0.00002 0.00000 0.00007 0.00007 2.07048 A11 1.91016 -0.00001 0.00000 -0.00005 -0.00005 1.91011 A12 1.91799 0.00002 0.00000 -0.00025 -0.00025 1.91775 A13 1.91826 0.00001 0.00000 0.00045 0.00045 1.91871 A14 1.92119 -0.00002 0.00000 -0.00043 -0.00043 1.92076 A15 1.92148 0.00001 0.00000 0.00025 0.00025 1.92172 A16 1.87456 -0.00001 0.00000 0.00003 0.00003 1.87459 D1 -3.13241 -0.00007 0.00000 0.00112 0.00112 -3.13129 D2 0.00627 -0.00004 0.00000 0.00100 0.00100 0.00727 D3 -3.13778 0.00002 0.00000 -0.00379 -0.00379 -3.14158 D4 -1.02613 0.00000 0.00000 -0.00450 -0.00450 -1.03064 D5 1.03323 0.00001 0.00000 -0.00435 -0.00435 1.02888 D6 0.00682 -0.00001 0.00000 -0.00367 -0.00367 0.00315 D7 2.11847 -0.00003 0.00000 -0.00438 -0.00438 2.11409 D8 -2.10535 -0.00002 0.00000 -0.00423 -0.00423 -2.10958 D9 -2.61800 -0.00376 0.00000 0.00000 0.00000 -2.61799 D10 0.46885 -0.00070 0.00000 0.04617 0.04617 0.51502 D11 -3.13278 0.00228 0.00000 0.03281 0.03281 -3.09997 D12 -0.00479 0.00184 0.00000 0.03008 0.03008 0.02529 D13 0.06952 -0.00110 0.00000 -0.01838 -0.01838 0.05114 D14 -3.08567 -0.00154 0.00000 -0.02112 -0.02112 -3.10679 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.036219 0.001800 NO RMS Displacement 0.014174 0.001200 NO Predicted change in Energy=-7.864124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346998 -0.578934 0.102792 2 8 0 0.601085 0.328328 0.492269 3 6 0 1.746150 -0.162487 1.101575 4 6 0 2.391364 0.566521 1.995003 5 1 0 3.303833 0.188916 2.434225 6 1 0 2.039110 1.545601 2.292539 7 6 0 -1.505642 0.121968 -0.547855 8 1 0 -2.248256 -0.611433 -0.850707 9 1 0 -1.947335 0.835543 0.150291 10 1 0 -1.159488 0.686038 -1.415996 11 8 0 -0.237181 -1.763111 0.268939 12 1 0 2.033160 -1.156952 0.789147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368824 0.000000 3 C 2.356324 1.386841 0.000000 4 C 3.520107 2.349477 1.321351 0.000000 5 H 4.399289 3.330987 2.079860 1.080788 0.000000 6 H 3.873261 2.605886 2.102804 1.082224 1.860160 7 C 1.502352 2.358547 3.657279 4.674442 5.659358 8 H 2.127205 3.287169 4.468584 5.568817 6.500541 9 H 2.136370 2.620813 3.942440 4.722249 5.762746 10 H 2.137056 2.620887 3.937117 4.925215 5.915451 11 O 1.200808 2.264218 2.681209 3.913532 4.586682 12 H 2.543687 2.084474 1.081179 2.133720 2.476339 6 7 8 9 10 6 H 0.000000 7 C 4.760235 0.000000 8 H 5.737099 1.086772 0.000000 9 H 4.580955 1.091645 1.785018 0.000000 10 H 4.972234 1.091634 1.785609 1.759633 0.000000 11 O 4.497114 2.414471 2.573789 3.113150 3.112552 12 H 3.092575 3.993286 4.617060 4.496945 4.295610 11 12 11 O 0.000000 12 H 2.406760 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.2580802 2.2533500 1.8665246 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4120735768 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.81D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002176 -0.002850 0.005462 Rot= 0.999994 0.002801 0.000544 0.001953 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.573707309 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000835234 -0.000178465 -0.001703935 2 8 -0.000691905 0.000638026 0.001718515 3 6 -0.001241367 -0.001258389 0.001521906 4 6 0.001128371 0.000783735 -0.001504187 5 1 -0.000015176 -0.000004493 0.000007880 6 1 -0.000001437 0.000010970 -0.000008108 7 6 -0.000004253 -0.000009080 0.000003105 8 1 0.000003039 -0.000002180 -0.000001306 9 1 -0.000002777 -0.000001093 0.000001293 10 1 -0.000000431 0.000004903 0.000003715 11 8 -0.000013185 0.000012894 0.000009917 12 1 0.000003887 0.000003172 -0.000048794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718515 RMS 0.000688522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002795909 RMS 0.000544090 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.91D-05 DEPred=-7.86D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-02 DXNew= 4.2437D-01 2.1273D-01 Trust test= 1.01D+00 RLast= 7.09D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01561 0.02482 0.03316 0.04106 Eigenvalues --- 0.04899 0.07284 0.07461 0.10347 0.13401 Eigenvalues --- 0.14249 0.15285 0.15917 0.16533 0.19811 Eigenvalues --- 0.21921 0.22898 0.27330 0.32786 0.34535 Eigenvalues --- 0.34653 0.34951 0.35394 0.35640 0.35924 Eigenvalues --- 0.36373 0.52482 0.63200 0.974041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.57059167D-08 EMin= 5.98788817D-03 Quartic linear search produced a step of 0.01479. Iteration 1 RMS(Cart)= 0.00034716 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58670 0.00003 -0.00001 0.00008 0.00006 2.58676 R2 2.83903 -0.00000 0.00000 0.00001 0.00001 2.83905 R3 2.26920 -0.00001 -0.00000 -0.00002 -0.00002 2.26918 R4 2.62075 0.00005 0.00003 0.00016 0.00019 2.62094 R5 2.49699 -0.00004 -0.00001 -0.00007 -0.00008 2.49691 R6 2.04313 0.00001 0.00000 0.00002 0.00002 2.04315 R7 2.04239 -0.00001 0.00000 -0.00002 -0.00002 2.04237 R8 2.04511 0.00001 -0.00000 0.00002 0.00002 2.04513 R9 2.05370 -0.00000 -0.00000 0.00000 -0.00000 2.05370 R10 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R11 2.06289 -0.00000 -0.00000 -0.00000 -0.00000 2.06289 A1 1.92642 0.00001 0.00001 0.00003 0.00004 1.92646 A2 2.15425 0.00000 -0.00002 -0.00000 -0.00002 2.15423 A3 2.20251 -0.00001 0.00001 -0.00002 -0.00002 2.20249 A4 2.05140 -0.00003 -0.00005 -0.00014 -0.00019 2.05121 A5 2.10015 0.00001 0.00003 -0.00008 -0.00005 2.10010 A6 2.00176 -0.00004 -0.00001 -0.00021 -0.00022 2.00154 A7 2.18124 0.00003 -0.00000 0.00029 0.00028 2.18152 A8 2.08780 0.00000 0.00001 0.00009 0.00010 2.08790 A9 2.12479 -0.00001 -0.00001 -0.00008 -0.00009 2.12470 A10 2.07048 0.00000 0.00000 -0.00000 -0.00000 2.07048 A11 1.91011 -0.00000 -0.00000 -0.00001 -0.00001 1.91010 A12 1.91775 0.00000 -0.00000 -0.00003 -0.00004 1.91771 A13 1.91871 0.00000 0.00001 0.00002 0.00003 1.91874 A14 1.92076 0.00000 -0.00001 -0.00001 -0.00001 1.92075 A15 1.92172 0.00000 0.00000 0.00002 0.00002 1.92175 A16 1.87459 -0.00000 0.00000 0.00000 0.00000 1.87459 D1 -3.13129 -0.00000 0.00002 -0.00007 -0.00006 -3.13135 D2 0.00727 0.00000 0.00001 0.00013 0.00014 0.00742 D3 -3.14158 0.00000 -0.00006 -0.00053 -0.00059 3.14102 D4 -1.03064 0.00000 -0.00007 -0.00057 -0.00063 -1.03127 D5 1.02888 -0.00000 -0.00006 -0.00057 -0.00064 1.02825 D6 0.00315 -0.00001 -0.00005 -0.00074 -0.00080 0.00235 D7 2.11409 -0.00001 -0.00006 -0.00078 -0.00084 2.11325 D8 -2.10958 -0.00001 -0.00006 -0.00078 -0.00084 -2.11043 D9 -2.61799 -0.00280 0.00000 0.00000 0.00000 -2.61799 D10 0.51502 -0.00152 0.00068 0.00025 0.00093 0.51595 D11 -3.09997 0.00069 0.00049 -0.00052 -0.00004 -3.10001 D12 0.02529 0.00070 0.00044 -0.00016 0.00029 0.02557 D13 0.05114 -0.00072 -0.00027 -0.00080 -0.00107 0.05007 D14 -3.10679 -0.00071 -0.00031 -0.00043 -0.00074 -3.10754 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-5.739191D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3688 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3868 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3214 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0812 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0808 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.3756 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.4297 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1945 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5365 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.3299 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.6924 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.9756 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.622 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.7416 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.63 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4413 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8788 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9339 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0515 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1065 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4059 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.4099 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.4167 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 180.001 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.0511 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.9505 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.1803 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.1282 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.8702 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -150.0 -DE/DX = -0.0028 ! ! D10 D(1,2,3,12) 29.5084 -DE/DX = -0.0015 ! ! D11 D(2,3,4,5) -177.615 -DE/DX = 0.0007 ! ! D12 D(2,3,4,6) 1.4488 -DE/DX = 0.0007 ! ! D13 D(12,3,4,5) 2.93 -DE/DX = -0.0007 ! ! D14 D(12,3,4,6) -178.0062 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02889866 RMS(Int)= 0.00975778 Iteration 2 RMS(Cart)= 0.00060098 RMS(Int)= 0.00974986 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00974986 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974986 Iteration 1 RMS(Cart)= 0.01031650 RMS(Int)= 0.00346334 Iteration 2 RMS(Cart)= 0.00367193 RMS(Int)= 0.00383921 Iteration 3 RMS(Cart)= 0.00130481 RMS(Int)= 0.00412757 Iteration 4 RMS(Cart)= 0.00046338 RMS(Int)= 0.00424490 Iteration 5 RMS(Cart)= 0.00016452 RMS(Int)= 0.00428824 Iteration 6 RMS(Cart)= 0.00005841 RMS(Int)= 0.00430383 Iteration 7 RMS(Cart)= 0.00002074 RMS(Int)= 0.00430939 Iteration 8 RMS(Cart)= 0.00000736 RMS(Int)= 0.00431136 Iteration 9 RMS(Cart)= 0.00000261 RMS(Int)= 0.00431207 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00431232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343753 -0.571400 0.111940 2 8 0 0.622599 0.336298 0.452788 3 6 0 1.771478 -0.148262 1.060147 4 6 0 2.374809 0.554675 2.002494 5 1 0 3.277533 0.173285 2.458271 6 1 0 1.997504 1.516413 2.325027 7 6 0 -1.504271 0.121495 -0.543941 8 1 0 -2.261144 -0.612247 -0.808404 9 1 0 -1.925021 0.864948 0.135795 10 1 0 -1.165737 0.650134 -1.437090 11 8 0 -0.246517 -1.750304 0.318716 12 1 0 2.072325 -1.135036 0.736480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368916 0.000000 3 C 2.356341 1.386941 0.000000 4 C 3.497545 2.349365 1.321419 0.000000 5 H 4.378760 3.331247 2.079987 1.080787 0.000000 6 H 3.839037 2.605440 2.102892 1.082279 1.860167 7 C 1.502360 2.358641 3.657376 4.660391 5.646380 8 H 2.127226 3.287297 4.468647 5.545712 6.478053 9 H 2.136369 2.621131 3.942731 4.697805 5.739239 10 H 2.137123 2.620740 3.937113 4.937137 5.928226 11 O 1.200844 2.264343 2.681149 3.875485 4.549375 12 H 2.558353 2.084949 1.081199 2.132935 2.475640 6 7 8 9 10 6 H 0.000000 7 C 4.737004 0.000000 8 H 5.699621 1.086818 0.000000 9 H 4.539091 1.091693 1.785104 0.000000 10 H 4.990998 1.091686 1.785712 1.759723 0.000000 11 O 4.442112 2.414488 2.573771 3.112938 3.112864 12 H 3.091806 4.001298 4.630219 4.509937 4.289089 11 12 11 O 0.000000 12 H 2.435181 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1799208 2.2630273 1.8829434 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5281953635 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.11D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.007991 -0.001176 -0.006240 Rot= 0.999966 0.007196 -0.000730 0.003897 Ang= 0.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.573143978 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177974 -0.000234469 -0.001915403 2 8 -0.000688469 0.001529503 0.000389761 3 6 -0.003461750 -0.003051606 0.004975837 4 6 0.001853173 0.000981035 -0.002258970 5 1 0.000392274 0.000293796 -0.000384914 6 1 -0.000108455 -0.000105303 0.000041924 7 6 -0.000053030 0.000059938 -0.000004224 8 1 0.000016242 0.000018489 0.000018737 9 1 -0.000007834 -0.000025931 -0.000031391 10 1 -0.000016627 -0.000019976 0.000043448 11 8 0.000177847 0.000178749 0.000059568 12 1 0.000718655 0.000375777 -0.000934373 ------------------------------------------------------------------- Cartesian Forces: Max 0.004975837 RMS 0.001350450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004144753 RMS 0.000901186 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.01561 0.02483 0.03316 0.04105 Eigenvalues --- 0.04899 0.07285 0.07461 0.10346 0.13401 Eigenvalues --- 0.14248 0.15290 0.15918 0.16533 0.19814 Eigenvalues --- 0.21923 0.22898 0.27329 0.32783 0.34535 Eigenvalues --- 0.34653 0.34951 0.35394 0.35640 0.35924 Eigenvalues --- 0.36373 0.52479 0.63200 0.974041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.56588916D-04 EMin= 5.98764367D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01371661 RMS(Int)= 0.00021320 Iteration 2 RMS(Cart)= 0.00023179 RMS(Int)= 0.00009521 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009521 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58688 -0.00044 0.00000 -0.00096 -0.00096 2.58592 R2 2.83905 0.00005 0.00000 0.00024 0.00024 2.83929 R3 2.26927 -0.00015 0.00000 -0.00008 -0.00008 2.26919 R4 2.62094 0.00066 0.00000 0.00238 0.00238 2.62332 R5 2.49712 -0.00026 0.00000 -0.00096 -0.00096 2.49616 R6 2.04317 0.00014 0.00000 0.00031 0.00031 2.04348 R7 2.04239 0.00006 0.00000 0.00015 0.00015 2.04254 R8 2.04521 -0.00004 0.00000 -0.00007 -0.00007 2.04514 R9 2.05379 -0.00003 0.00000 -0.00008 -0.00008 2.05371 R10 2.06300 -0.00003 0.00000 -0.00006 -0.00006 2.06294 R11 2.06299 -0.00005 0.00000 -0.00019 -0.00019 2.06280 A1 1.92643 0.00017 0.00000 0.00098 0.00098 1.92741 A2 2.15427 -0.00033 0.00000 -0.00135 -0.00135 2.15292 A3 2.20247 0.00015 0.00000 0.00037 0.00037 2.20285 A4 2.05119 -0.00071 0.00000 -0.00359 -0.00359 2.04760 A5 2.09977 0.00059 0.00000 0.00254 0.00218 2.10195 A6 2.00233 -0.00031 0.00000 -0.00020 -0.00055 2.00177 A7 2.17966 -0.00010 0.00000 0.00012 -0.00023 2.17943 A8 2.08791 0.00009 0.00000 0.00072 0.00072 2.08863 A9 2.12476 -0.00011 0.00000 -0.00080 -0.00081 2.12395 A10 2.07041 0.00002 0.00000 0.00005 0.00005 2.07046 A11 1.91008 -0.00001 0.00000 -0.00005 -0.00005 1.91003 A12 1.91769 0.00003 0.00000 -0.00022 -0.00022 1.91747 A13 1.91874 0.00000 0.00000 0.00042 0.00042 1.91916 A14 1.92077 -0.00002 0.00000 -0.00041 -0.00041 1.92036 A15 1.92176 0.00001 0.00000 0.00022 0.00022 1.92198 A16 1.87460 -0.00001 0.00000 0.00004 0.00004 1.87464 D1 -3.13135 -0.00008 0.00000 0.00041 0.00041 -3.13094 D2 0.00742 -0.00005 0.00000 0.00038 0.00038 0.00780 D3 3.14102 0.00002 0.00000 -0.00389 -0.00389 3.13713 D4 -1.03127 0.00001 0.00000 -0.00457 -0.00457 -1.03584 D5 1.02825 0.00002 0.00000 -0.00440 -0.00440 1.02384 D6 0.00235 -0.00001 0.00000 -0.00387 -0.00387 -0.00152 D7 2.11325 -0.00002 0.00000 -0.00455 -0.00455 2.10870 D8 -2.11043 -0.00001 0.00000 -0.00438 -0.00438 -2.11480 D9 -2.51328 -0.00414 0.00000 0.00000 0.00000 -2.51327 D10 0.57365 -0.00092 0.00000 0.04694 0.04694 0.62060 D11 -3.12603 0.00233 0.00000 0.03155 0.03155 -3.09448 D12 -0.00045 0.00190 0.00000 0.02932 0.02932 0.02887 D13 0.07610 -0.00124 0.00000 -0.02044 -0.02044 0.05566 D14 -3.08151 -0.00166 0.00000 -0.02266 -0.02266 -3.10417 Item Value Threshold Converged? Maximum Force 0.001363 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.034956 0.001800 NO RMS Displacement 0.013672 0.001200 NO Predicted change in Energy=-7.872546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347771 -0.569359 0.118258 2 8 0 0.621645 0.336669 0.452760 3 6 0 1.766083 -0.152577 1.067580 4 6 0 2.374123 0.550574 2.006021 5 1 0 3.288622 0.178142 2.445633 6 1 0 1.989692 1.505563 2.339863 7 6 0 -1.504117 0.121442 -0.547423 8 1 0 -2.261387 -0.612540 -0.809910 9 1 0 -1.926390 0.869980 0.125706 10 1 0 -1.161052 0.643610 -1.442526 11 8 0 -0.255180 -1.746394 0.337214 12 1 0 2.085535 -1.125111 0.719046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368410 0.000000 3 C 2.354421 1.388202 0.000000 4 C 3.496656 2.351500 1.320911 0.000000 5 H 4.381642 3.333083 2.080031 1.080866 0.000000 6 H 3.834654 2.607495 2.101936 1.082239 1.860229 7 C 1.502489 2.359143 3.657531 4.663151 5.650836 8 H 2.127272 3.287431 4.467331 5.547094 6.482772 9 H 2.136303 2.623713 3.945517 4.704468 5.749526 10 H 2.137467 2.619987 3.937343 4.939493 5.927397 11 O 1.200802 2.263034 2.675666 3.869653 4.550582 12 H 2.567252 2.085829 1.081363 2.132488 2.475275 6 7 8 9 10 6 H 0.000000 7 C 4.739084 0.000000 8 H 5.699044 1.086778 0.000000 9 H 4.543364 1.091662 1.784788 0.000000 10 H 4.997662 1.091587 1.785736 1.759641 0.000000 11 O 4.430043 2.414796 2.574176 3.111767 3.114514 12 H 3.091388 4.005426 4.636396 4.519732 4.282651 11 12 11 O 0.000000 12 H 2.451680 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1929778 2.2622993 1.8841118 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5324892322 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.13D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002116 -0.002769 0.005093 Rot= 0.999994 0.002729 0.000513 0.001956 Ang= 0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.573223036 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913470 -0.000303346 -0.001939727 2 8 -0.000724145 0.000919159 0.001981486 3 6 -0.001444706 -0.001635642 0.001635629 4 6 0.001291793 0.001011978 -0.001638683 5 1 -0.000015870 -0.000007543 0.000009820 6 1 0.000002578 0.000010309 -0.000007389 7 6 -0.000004953 -0.000009544 0.000014457 8 1 0.000003327 -0.000002005 -0.000001671 9 1 -0.000001197 0.000001146 -0.000001370 10 1 0.000000739 0.000003454 0.000000767 11 8 -0.000013225 0.000008813 0.000005199 12 1 -0.000007811 0.000003222 -0.000058518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981486 RMS 0.000795912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003184185 RMS 0.000619514 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.91D-05 DEPred=-7.87D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 4.2437D-01 2.1489D-01 Trust test= 1.00D+00 RLast= 7.16D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00598 0.01561 0.02441 0.03325 0.04145 Eigenvalues --- 0.04896 0.07287 0.07458 0.10346 0.13401 Eigenvalues --- 0.14249 0.15284 0.15917 0.16533 0.19809 Eigenvalues --- 0.21923 0.22862 0.27329 0.32796 0.34535 Eigenvalues --- 0.34653 0.34953 0.35394 0.35641 0.35924 Eigenvalues --- 0.36367 0.52469 0.63196 0.974021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.90509636D-08 EMin= 5.98427026D-03 Quartic linear search produced a step of 0.01299. Iteration 1 RMS(Cart)= 0.00027094 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58592 0.00003 -0.00001 0.00006 0.00005 2.58597 R2 2.83929 -0.00001 0.00000 -0.00000 0.00000 2.83930 R3 2.26919 -0.00001 -0.00000 -0.00001 -0.00001 2.26918 R4 2.62332 0.00005 0.00003 0.00017 0.00020 2.62352 R5 2.49616 -0.00003 -0.00001 -0.00006 -0.00008 2.49608 R6 2.04348 0.00001 0.00000 0.00002 0.00002 2.04350 R7 2.04254 -0.00001 0.00000 -0.00002 -0.00002 2.04252 R8 2.04514 0.00001 -0.00000 0.00002 0.00002 2.04515 R9 2.05371 -0.00000 -0.00000 -0.00000 -0.00000 2.05371 R10 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 R11 2.06280 0.00000 -0.00000 0.00000 0.00000 2.06280 A1 1.92741 0.00001 0.00001 0.00002 0.00003 1.92745 A2 2.15292 0.00001 -0.00002 0.00001 -0.00001 2.15292 A3 2.20285 -0.00001 0.00000 -0.00003 -0.00003 2.20282 A4 2.04760 -0.00003 -0.00005 -0.00013 -0.00018 2.04742 A5 2.10195 0.00001 0.00003 -0.00008 -0.00005 2.10190 A6 2.00177 -0.00005 -0.00001 -0.00033 -0.00034 2.00143 A7 2.17943 0.00005 -0.00000 0.00040 0.00039 2.17983 A8 2.08863 -0.00000 0.00001 0.00008 0.00009 2.08872 A9 2.12395 -0.00000 -0.00001 -0.00006 -0.00008 2.12388 A10 2.07046 0.00000 0.00000 -0.00001 -0.00001 2.07046 A11 1.91003 -0.00000 -0.00000 -0.00001 -0.00001 1.91002 A12 1.91747 0.00000 -0.00000 -0.00001 -0.00001 1.91745 A13 1.91916 0.00000 0.00001 0.00000 0.00001 1.91917 A14 1.92036 0.00000 -0.00001 0.00001 0.00001 1.92037 A15 1.92198 0.00000 0.00000 0.00000 0.00001 1.92199 A16 1.87464 -0.00000 0.00000 -0.00000 -0.00000 1.87463 D1 -3.13094 -0.00001 0.00001 -0.00031 -0.00031 -3.13125 D2 0.00780 -0.00000 0.00000 -0.00013 -0.00012 0.00768 D3 3.13713 0.00000 -0.00005 -0.00032 -0.00037 3.13675 D4 -1.03584 0.00000 -0.00006 -0.00032 -0.00038 -1.03622 D5 1.02384 0.00000 -0.00006 -0.00033 -0.00038 1.02346 D6 -0.00152 -0.00001 -0.00005 -0.00052 -0.00057 -0.00208 D7 2.10870 -0.00001 -0.00006 -0.00051 -0.00057 2.10813 D8 -2.11480 -0.00001 -0.00006 -0.00052 -0.00058 -2.11538 D9 -2.51327 -0.00318 0.00000 0.00000 0.00000 -2.51327 D10 0.62060 -0.00174 0.00061 0.00023 0.00084 0.62143 D11 -3.09448 0.00079 0.00041 -0.00057 -0.00016 -3.09464 D12 0.02887 0.00079 0.00038 -0.00022 0.00016 0.02903 D13 0.05566 -0.00082 -0.00027 -0.00081 -0.00108 0.05458 D14 -3.10417 -0.00081 -0.00029 -0.00046 -0.00076 -3.10493 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-6.016391D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3882 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3209 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0814 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0809 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0822 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.4326 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.3533 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2139 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.319 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.4331 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.693 -DE/DX = -0.0001 ! ! A7 A(4,3,12) 124.8722 -DE/DX = 0.0001 ! ! A8 A(3,4,5) 119.6698 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.6934 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6288 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4367 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8629 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9598 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0286 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1213 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4088 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.3899 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.447 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.7441 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.3493 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.6619 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.087 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.8196 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.1692 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -144.0 -DE/DX = -0.0032 ! ! D10 D(1,2,3,12) 35.5575 -DE/DX = -0.0017 ! ! D11 D(2,3,4,5) -177.3008 -DE/DX = 0.0008 ! ! D12 D(2,3,4,6) 1.6539 -DE/DX = 0.0008 ! ! D13 D(12,3,4,5) 3.1891 -DE/DX = -0.0008 ! ! D14 D(12,3,4,6) -177.8561 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02907516 RMS(Int)= 0.00975466 Iteration 2 RMS(Cart)= 0.00059632 RMS(Int)= 0.00974672 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00974672 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974672 Iteration 1 RMS(Cart)= 0.01037796 RMS(Int)= 0.00346004 Iteration 2 RMS(Cart)= 0.00369212 RMS(Int)= 0.00383546 Iteration 3 RMS(Cart)= 0.00131124 RMS(Int)= 0.00412327 Iteration 4 RMS(Cart)= 0.00046538 RMS(Int)= 0.00424031 Iteration 5 RMS(Cart)= 0.00016514 RMS(Int)= 0.00428350 Iteration 6 RMS(Cart)= 0.00005859 RMS(Int)= 0.00429903 Iteration 7 RMS(Cart)= 0.00002079 RMS(Int)= 0.00430457 Iteration 8 RMS(Cart)= 0.00000738 RMS(Int)= 0.00430653 Iteration 9 RMS(Cart)= 0.00000262 RMS(Int)= 0.00430723 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00430748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343425 -0.560440 0.127928 2 8 0 0.642651 0.344455 0.413582 3 6 0 1.791046 -0.137416 1.027092 4 6 0 2.356306 0.537272 2.012112 5 1 0 3.261058 0.160977 2.468289 6 1 0 1.946075 1.473019 2.369110 7 6 0 -1.502286 0.120933 -0.543086 8 1 0 -2.272714 -0.612270 -0.766788 9 1 0 -1.904102 0.898255 0.109710 10 1 0 -1.167934 0.606588 -1.461797 11 8 0 -0.261753 -1.729989 0.387754 12 1 0 2.124881 -1.101384 0.668318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368495 0.000000 3 C 2.354446 1.388311 0.000000 4 C 3.470399 2.351402 1.320980 0.000000 5 H 4.357756 3.333398 2.080150 1.080867 0.000000 6 H 3.794689 2.607041 2.102035 1.082293 1.860234 7 C 1.502493 2.359222 3.657628 4.646623 5.635551 8 H 2.127288 3.287544 4.467397 5.520104 6.456490 9 H 2.136313 2.623925 3.945672 4.679799 5.725850 10 H 2.137520 2.619920 3.937471 4.949052 5.938024 11 O 1.200844 2.263169 2.675635 3.825342 4.507169 12 H 2.584024 2.086228 1.081387 2.131791 2.474742 6 7 8 9 10 6 H 0.000000 7 C 4.711711 0.000000 8 H 5.655127 1.086824 0.000000 9 H 4.501012 1.091708 1.784883 0.000000 10 H 5.012345 1.091642 1.785830 1.759729 0.000000 11 O 4.365723 2.414808 2.574146 3.111637 3.114739 12 H 3.090666 4.014710 4.651624 4.532472 4.277521 11 12 11 O 0.000000 12 H 2.483925 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1071172 2.2737709 1.9032401 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6739417859 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.29D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.008378 -0.000097 -0.005585 Rot= 0.999967 0.007132 -0.000782 0.003817 Ang= 0.93 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.572602310 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001228839 -0.000411859 -0.002087663 2 8 -0.000737445 0.001884463 0.000618167 3 6 -0.003659645 -0.003562545 0.005007293 4 6 0.002038902 0.001222743 -0.002350772 5 1 0.000369547 0.000298834 -0.000323267 6 1 -0.000088660 -0.000097373 0.000015305 7 6 -0.000056486 0.000065945 0.000006574 8 1 0.000017215 0.000018102 0.000014888 9 1 -0.000006854 -0.000024111 -0.000033998 10 1 -0.000015314 -0.000021724 0.000043104 11 8 0.000163588 0.000189354 0.000022567 12 1 0.000746312 0.000438170 -0.000932197 ------------------------------------------------------------------- Cartesian Forces: Max 0.005007293 RMS 0.001442346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004462679 RMS 0.000955873 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00598 0.01561 0.02442 0.03326 0.04145 Eigenvalues --- 0.04896 0.07287 0.07458 0.10346 0.13401 Eigenvalues --- 0.14248 0.15290 0.15918 0.16533 0.19812 Eigenvalues --- 0.21926 0.22862 0.27329 0.32792 0.34535 Eigenvalues --- 0.34653 0.34952 0.35394 0.35641 0.35924 Eigenvalues --- 0.36367 0.52467 0.63196 0.974021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.55518460D-04 EMin= 5.98401394D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01307580 RMS(Int)= 0.00021025 Iteration 2 RMS(Cart)= 0.00023267 RMS(Int)= 0.00009746 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009746 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58608 -0.00041 0.00000 -0.00089 -0.00089 2.58519 R2 2.83930 0.00005 0.00000 0.00027 0.00027 2.83957 R3 2.26927 -0.00017 0.00000 -0.00011 -0.00011 2.26915 R4 2.62353 0.00073 0.00000 0.00260 0.00260 2.62613 R5 2.49629 -0.00026 0.00000 -0.00102 -0.00102 2.49527 R6 2.04352 0.00015 0.00000 0.00039 0.00039 2.04391 R7 2.04254 0.00007 0.00000 0.00016 0.00016 2.04270 R8 2.04524 -0.00005 0.00000 -0.00007 -0.00007 2.04517 R9 2.05380 -0.00003 0.00000 -0.00007 -0.00007 2.05373 R10 2.06303 -0.00003 0.00000 -0.00007 -0.00007 2.06296 R11 2.06290 -0.00005 0.00000 -0.00019 -0.00019 2.06272 A1 1.92742 0.00015 0.00000 0.00092 0.00092 1.92834 A2 2.15296 -0.00029 0.00000 -0.00126 -0.00126 2.15170 A3 2.20280 0.00014 0.00000 0.00034 0.00034 2.20314 A4 2.04741 -0.00066 0.00000 -0.00353 -0.00353 2.04388 A5 2.10158 0.00064 0.00000 0.00282 0.00246 2.10403 A6 2.00221 -0.00035 0.00000 -0.00044 -0.00080 2.00141 A7 2.17801 -0.00012 0.00000 0.00007 -0.00029 2.17773 A8 2.08873 0.00010 0.00000 0.00077 0.00077 2.08949 A9 2.12393 -0.00011 0.00000 -0.00081 -0.00081 2.12312 A10 2.07039 0.00001 0.00000 0.00002 0.00002 2.07041 A11 1.91000 -0.00001 0.00000 -0.00005 -0.00005 1.90995 A12 1.91743 0.00003 0.00000 -0.00017 -0.00017 1.91726 A13 1.91917 -0.00000 0.00000 0.00037 0.00037 1.91954 A14 1.92039 -0.00002 0.00000 -0.00037 -0.00037 1.92003 A15 1.92200 0.00000 0.00000 0.00018 0.00018 1.92218 A16 1.87465 -0.00001 0.00000 0.00004 0.00004 1.87469 D1 -3.13125 -0.00009 0.00000 -0.00061 -0.00061 -3.13186 D2 0.00768 -0.00007 0.00000 -0.00060 -0.00060 0.00708 D3 3.13675 0.00001 0.00000 -0.00376 -0.00376 3.13299 D4 -1.03622 0.00001 0.00000 -0.00435 -0.00435 -1.04057 D5 1.02346 0.00002 0.00000 -0.00418 -0.00418 1.01928 D6 -0.00208 -0.00001 0.00000 -0.00376 -0.00376 -0.00585 D7 2.10813 -0.00002 0.00000 -0.00435 -0.00435 2.10378 D8 -2.11538 -0.00001 0.00000 -0.00419 -0.00419 -2.11956 D9 -2.40856 -0.00446 0.00000 0.00000 0.00000 -2.40855 D10 0.67908 -0.00110 0.00000 0.04754 0.04754 0.72662 D11 -3.12067 0.00237 0.00000 0.03008 0.03009 -3.09058 D12 0.00300 0.00195 0.00000 0.02848 0.02849 0.03149 D13 0.08061 -0.00136 0.00000 -0.02251 -0.02251 0.05811 D14 -3.07890 -0.00177 0.00000 -0.02411 -0.02411 -3.10301 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.032413 0.001800 NO RMS Displacement 0.013034 0.001200 NO Predicted change in Energy=-7.819618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347340 -0.558527 0.133545 2 8 0 0.642125 0.343951 0.412785 3 6 0 1.785871 -0.142555 1.034385 4 6 0 2.355621 0.533080 2.015435 5 1 0 3.271257 0.166237 2.457579 6 1 0 1.938613 1.462014 2.382133 7 6 0 -1.502346 0.120983 -0.546263 8 1 0 -2.273572 -0.611987 -0.767779 9 1 0 -1.904975 0.903113 0.100199 10 1 0 -1.163918 0.600144 -1.466772 11 8 0 -0.270425 -1.725715 0.404907 12 1 0 2.138893 -1.090738 0.652071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368022 0.000000 3 C 2.352687 1.389686 0.000000 4 C 3.469743 2.353789 1.320438 0.000000 5 H 4.361269 3.335431 2.080194 1.080951 0.000000 6 H 3.790029 2.609459 2.101047 1.082258 1.860288 7 C 1.502635 2.359713 3.657905 4.649304 5.640248 8 H 2.127348 3.287680 4.466233 5.521493 6.461710 9 H 2.136289 2.626422 3.948223 4.685907 5.735295 10 H 2.137834 2.619192 3.938102 4.951507 5.937979 11 O 1.200783 2.261930 2.670391 3.819957 4.509596 12 H 2.594895 2.087081 1.081592 2.131318 2.474286 6 7 8 9 10 6 H 0.000000 7 C 4.713180 0.000000 8 H 5.653842 1.086786 0.000000 9 H 4.504749 1.091673 1.784594 0.000000 10 H 5.018226 1.091543 1.785829 1.759646 0.000000 11 O 4.353262 2.415087 2.574525 3.110520 3.116269 12 H 3.090271 4.020311 4.659939 4.542343 4.272839 11 12 11 O 0.000000 12 H 2.503817 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1192825 2.2727319 1.9042620 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6698370005 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.29D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002083 -0.002917 0.004526 Rot= 0.999995 0.002607 0.000483 0.001935 Ang= 0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.572680697 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000965264 -0.000445182 -0.002130326 2 8 -0.000729838 0.001222315 0.002204172 3 6 -0.001621960 -0.002018896 0.001690000 4 6 0.001427412 0.001239412 -0.001719181 5 1 -0.000015729 -0.000010206 0.000010836 6 1 0.000006198 0.000009071 -0.000005453 7 6 -0.000005055 -0.000009009 0.000024035 8 1 0.000003549 -0.000001566 -0.000002201 9 1 0.000000156 0.000002922 -0.000003968 10 1 0.000001792 0.000002071 -0.000001844 11 8 -0.000014769 0.000004733 -0.000000204 12 1 -0.000017019 0.000004335 -0.000065866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002204172 RMS 0.000892119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003508972 RMS 0.000682594 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.84D-05 DEPred=-7.82D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 4.2437D-01 2.1631D-01 Trust test= 1.00D+00 RLast= 7.21D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00598 0.01563 0.02400 0.03333 0.04187 Eigenvalues --- 0.04893 0.07288 0.07455 0.10346 0.13401 Eigenvalues --- 0.14248 0.15284 0.15917 0.16532 0.19806 Eigenvalues --- 0.21925 0.22841 0.27329 0.32813 0.34535 Eigenvalues --- 0.34654 0.34954 0.35394 0.35641 0.35924 Eigenvalues --- 0.36363 0.52448 0.63194 0.974021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.15928038D-07 EMin= 5.98411453D-03 Quartic linear search produced a step of 0.01130. Iteration 1 RMS(Cart)= 0.00027479 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58519 0.00004 -0.00001 0.00005 0.00004 2.58523 R2 2.83957 -0.00001 0.00000 -0.00001 -0.00001 2.83956 R3 2.26915 -0.00001 -0.00000 0.00000 0.00000 2.26915 R4 2.62613 0.00005 0.00003 0.00018 0.00021 2.62634 R5 2.49527 -0.00003 -0.00001 -0.00006 -0.00007 2.49519 R6 2.04391 0.00001 0.00000 0.00002 0.00003 2.04394 R7 2.04270 -0.00001 0.00000 -0.00002 -0.00002 2.04269 R8 2.04517 0.00000 -0.00000 0.00001 0.00001 2.04519 R9 2.05373 -0.00000 -0.00000 -0.00000 -0.00000 2.05373 R10 2.06296 -0.00000 -0.00000 -0.00000 -0.00000 2.06296 R11 2.06272 0.00000 -0.00000 0.00001 0.00001 2.06272 A1 1.92834 -0.00000 0.00001 0.00001 0.00002 1.92836 A2 2.15170 0.00002 -0.00001 0.00004 0.00002 2.15172 A3 2.20314 -0.00001 0.00000 -0.00005 -0.00004 2.20310 A4 2.04388 -0.00001 -0.00004 -0.00008 -0.00012 2.04376 A5 2.10403 0.00001 0.00003 -0.00008 -0.00005 2.10398 A6 2.00141 -0.00006 -0.00001 -0.00041 -0.00042 2.00098 A7 2.17773 0.00006 -0.00000 0.00049 0.00048 2.17821 A8 2.08949 -0.00000 0.00001 0.00006 0.00007 2.08956 A9 2.12312 0.00000 -0.00001 -0.00004 -0.00005 2.12307 A10 2.07041 0.00000 0.00000 -0.00001 -0.00001 2.07040 A11 1.90995 -0.00000 -0.00000 -0.00000 -0.00000 1.90995 A12 1.91726 0.00001 -0.00000 0.00001 0.00001 1.91727 A13 1.91954 -0.00000 0.00000 -0.00001 -0.00001 1.91953 A14 1.92003 0.00000 -0.00000 0.00003 0.00002 1.92005 A15 1.92218 0.00000 0.00000 -0.00001 -0.00001 1.92217 A16 1.87469 -0.00000 0.00000 -0.00001 -0.00001 1.87468 D1 -3.13186 -0.00001 -0.00001 -0.00046 -0.00047 -3.13233 D2 0.00708 -0.00000 -0.00001 -0.00030 -0.00031 0.00677 D3 3.13299 0.00000 -0.00004 -0.00009 -0.00013 3.13286 D4 -1.04057 0.00001 -0.00005 -0.00005 -0.00010 -1.04067 D5 1.01928 0.00000 -0.00005 -0.00006 -0.00011 1.01917 D6 -0.00585 -0.00001 -0.00004 -0.00026 -0.00030 -0.00615 D7 2.10378 -0.00000 -0.00005 -0.00022 -0.00027 2.10351 D8 -2.11956 -0.00000 -0.00005 -0.00023 -0.00028 -2.11984 D9 -2.40855 -0.00351 0.00000 0.00000 0.00000 -2.40855 D10 0.72662 -0.00191 0.00054 0.00020 0.00074 0.72736 D11 -3.09058 0.00086 0.00034 -0.00058 -0.00024 -3.09082 D12 0.03149 0.00087 0.00032 -0.00026 0.00007 0.03155 D13 0.05811 -0.00090 -0.00025 -0.00080 -0.00106 0.05705 D14 -3.10301 -0.00089 -0.00027 -0.00048 -0.00075 -3.10376 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-6.718482D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.368 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2008 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3897 -DE/DX = 0.0001 ! ! R5 R(3,4) 1.3204 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0816 -DE/DX = 0.0 ! ! R7 R(4,5) 1.081 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.4859 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.2834 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1056 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.5522 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.6721 -DE/DX = -0.0001 ! ! A7 A(4,3,12) 124.7746 -DE/DX = 0.0001 ! ! A8 A(3,4,5) 119.7192 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.6459 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6257 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4322 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.851 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9815 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0094 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1326 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4116 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.4422 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.4057 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.5073 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.6201 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.4003 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.3351 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.5376 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.442 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -138.0 -DE/DX = -0.0035 ! ! D10 D(1,2,3,12) 41.6324 -DE/DX = -0.0019 ! ! D11 D(2,3,4,5) -177.0775 -DE/DX = 0.0009 ! ! D12 D(2,3,4,6) 1.804 -DE/DX = 0.0009 ! ! D13 D(12,3,4,5) 3.3292 -DE/DX = -0.0009 ! ! D14 D(12,3,4,6) -177.7893 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02926879 RMS(Int)= 0.00975213 Iteration 2 RMS(Cart)= 0.00059085 RMS(Int)= 0.00974418 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00974418 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974418 Iteration 1 RMS(Cart)= 0.01044556 RMS(Int)= 0.00345747 Iteration 2 RMS(Cart)= 0.00371481 RMS(Int)= 0.00383252 Iteration 3 RMS(Cart)= 0.00131872 RMS(Int)= 0.00411991 Iteration 4 RMS(Cart)= 0.00046782 RMS(Int)= 0.00423672 Iteration 5 RMS(Cart)= 0.00016592 RMS(Int)= 0.00427981 Iteration 6 RMS(Cart)= 0.00005884 RMS(Int)= 0.00429529 Iteration 7 RMS(Cart)= 0.00002087 RMS(Int)= 0.00430080 Iteration 8 RMS(Cart)= 0.00000740 RMS(Int)= 0.00430276 Iteration 9 RMS(Cart)= 0.00000262 RMS(Int)= 0.00430346 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00430370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342000 -0.548313 0.143732 2 8 0 0.662532 0.351435 0.374096 3 6 0 1.810421 -0.126493 0.994963 4 6 0 2.336630 0.518398 2.020128 5 1 0 3.242585 0.147671 2.478676 6 1 0 1.893115 1.426202 2.408178 7 6 0 -1.500055 0.120439 -0.541534 8 1 0 -2.283353 -0.610559 -0.723988 9 1 0 -1.882783 0.930228 0.082651 10 1 0 -1.171275 0.562021 -1.484139 11 8 0 -0.274428 -1.705842 0.456068 12 1 0 2.178414 -1.065189 0.603393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368100 0.000000 3 C 2.352752 1.389799 0.000000 4 C 3.440028 2.353700 1.320509 0.000000 5 H 4.334236 3.335783 2.080304 1.080953 0.000000 6 H 3.744618 2.609013 2.101161 1.082311 1.860291 7 C 1.502635 2.359771 3.658012 4.630404 5.622726 8 H 2.127361 3.287774 4.466329 5.490807 6.431793 9 H 2.136312 2.626512 3.948256 4.661209 5.711630 10 H 2.137873 2.619204 3.938338 4.958547 5.946238 11 O 1.200830 2.262079 2.670458 3.769768 4.460474 12 H 2.613605 2.087414 1.081617 2.130709 2.473899 6 7 8 9 10 6 H 0.000000 7 C 4.681818 0.000000 8 H 5.603726 1.086831 0.000000 9 H 4.462227 1.091717 1.784698 0.000000 10 H 5.028660 1.091602 1.785914 1.759730 0.000000 11 O 4.280032 2.415093 2.574482 3.110484 3.116398 12 H 3.089608 4.030844 4.677177 4.554797 4.269193 11 12 11 O 0.000000 12 H 2.539404 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0283264 2.2860105 1.9258764 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8372151535 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.008661 0.000919 -0.004882 Rot= 0.999968 0.007072 -0.000840 0.003745 Ang= 0.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.572013589 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001235925 -0.000617219 -0.002202000 2 8 -0.000722702 0.002226850 0.000814671 3 6 -0.003817498 -0.004043198 0.004959640 4 6 0.002191100 0.001469838 -0.002385414 5 1 0.000343136 0.000297117 -0.000264391 6 1 -0.000065942 -0.000085155 -0.000004058 7 6 -0.000058424 0.000071654 0.000016142 8 1 0.000018671 0.000017947 0.000011090 9 1 -0.000005002 -0.000022113 -0.000036207 10 1 -0.000013676 -0.000023067 0.000042590 11 8 0.000128712 0.000197939 -0.000026104 12 1 0.000765700 0.000509407 -0.000925958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004959640 RMS 0.001519627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004708903 RMS 0.000996663 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00598 0.01563 0.02401 0.03334 0.04187 Eigenvalues --- 0.04893 0.07289 0.07455 0.10346 0.13401 Eigenvalues --- 0.14247 0.15290 0.15918 0.16532 0.19810 Eigenvalues --- 0.21927 0.22841 0.27328 0.32809 0.34535 Eigenvalues --- 0.34654 0.34954 0.35394 0.35641 0.35924 Eigenvalues --- 0.36362 0.52445 0.63194 0.974021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.53704045D-04 EMin= 5.98385856D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01246844 RMS(Int)= 0.00020903 Iteration 2 RMS(Cart)= 0.00023268 RMS(Int)= 0.00009916 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009916 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58533 -0.00034 0.00000 -0.00075 -0.00075 2.58459 R2 2.83957 0.00005 0.00000 0.00029 0.00029 2.83985 R3 2.26924 -0.00019 0.00000 -0.00017 -0.00017 2.26907 R4 2.62634 0.00077 0.00000 0.00269 0.00269 2.62903 R5 2.49540 -0.00026 0.00000 -0.00105 -0.00105 2.49435 R6 2.04396 0.00015 0.00000 0.00046 0.00046 2.04442 R7 2.04270 0.00007 0.00000 0.00016 0.00016 2.04287 R8 2.04527 -0.00005 0.00000 -0.00005 -0.00005 2.04522 R9 2.05381 -0.00003 0.00000 -0.00007 -0.00007 2.05374 R10 2.06305 -0.00004 0.00000 -0.00008 -0.00008 2.06297 R11 2.06283 -0.00005 0.00000 -0.00018 -0.00018 2.06265 A1 1.92834 0.00011 0.00000 0.00075 0.00075 1.92908 A2 2.15177 -0.00021 0.00000 -0.00102 -0.00102 2.15075 A3 2.20308 0.00010 0.00000 0.00027 0.00027 2.20335 A4 2.04374 -0.00052 0.00000 -0.00307 -0.00307 2.04067 A5 2.10366 0.00069 0.00000 0.00310 0.00273 2.10639 A6 2.00173 -0.00039 0.00000 -0.00073 -0.00110 2.00063 A7 2.17647 -0.00013 0.00000 0.00005 -0.00032 2.17615 A8 2.08957 0.00010 0.00000 0.00075 0.00075 2.09032 A9 2.12313 -0.00011 0.00000 -0.00073 -0.00073 2.12240 A10 2.07033 0.00000 0.00000 -0.00003 -0.00003 2.07030 A11 1.90992 -0.00001 0.00000 -0.00004 -0.00004 1.90988 A12 1.91725 0.00004 0.00000 -0.00011 -0.00011 1.91714 A13 1.91953 -0.00001 0.00000 0.00028 0.00028 1.91981 A14 1.92008 -0.00001 0.00000 -0.00029 -0.00029 1.91978 A15 1.92218 0.00000 0.00000 0.00012 0.00012 1.92230 A16 1.87469 -0.00001 0.00000 0.00004 0.00004 1.87472 D1 -3.13233 -0.00010 0.00000 -0.00175 -0.00175 -3.13407 D2 0.00677 -0.00008 0.00000 -0.00180 -0.00180 0.00498 D3 3.13286 0.00001 0.00000 -0.00339 -0.00339 3.12947 D4 -1.04067 0.00001 0.00000 -0.00384 -0.00384 -1.04451 D5 1.01917 0.00002 0.00000 -0.00370 -0.00370 1.01547 D6 -0.00615 -0.00001 0.00000 -0.00334 -0.00334 -0.00949 D7 2.10351 -0.00001 0.00000 -0.00379 -0.00379 2.09972 D8 -2.11984 -0.00000 0.00000 -0.00364 -0.00364 -2.12348 D9 -2.30384 -0.00471 0.00000 0.00000 0.00000 -2.30383 D10 0.78496 -0.00123 0.00000 0.04801 0.04800 0.83297 D11 -3.11686 0.00238 0.00000 0.02854 0.02854 -3.08831 D12 0.00552 0.00199 0.00000 0.02761 0.02762 0.03313 D13 0.08309 -0.00146 0.00000 -0.02451 -0.02451 0.05858 D14 -3.07773 -0.00185 0.00000 -0.02544 -0.02544 -3.10316 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.028901 0.001800 NO RMS Displacement 0.012434 0.001200 NO Predicted change in Energy=-7.729488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345900 -0.546909 0.148554 2 8 0 0.662418 0.349588 0.372616 3 6 0 1.805582 -0.132494 1.002115 4 6 0 2.335898 0.514345 2.023214 5 1 0 3.251934 0.153618 2.469753 6 1 0 1.885771 1.415310 2.419425 7 6 0 -1.500299 0.120679 -0.544308 8 1 0 -2.285006 -0.609350 -0.724353 9 1 0 -1.882802 0.935084 0.073910 10 1 0 -1.167886 0.555725 -1.488565 11 8 0 -0.283370 -1.701751 0.471362 12 1 0 2.193463 -1.053846 0.588500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367705 0.000000 3 C 2.351421 1.391221 0.000000 4 C 3.439862 2.356300 1.319954 0.000000 5 H 4.338561 3.337960 2.080325 1.081038 0.000000 6 H 3.739988 2.611854 2.100213 1.082282 1.860322 7 C 1.502786 2.360190 3.658466 4.632876 5.627554 8 H 2.127439 3.287889 4.465534 5.492227 6.437556 9 H 2.136338 2.628721 3.950375 4.666287 5.719813 10 H 2.138135 2.618492 3.939372 4.960928 5.946829 11 O 1.200740 2.261030 2.666081 3.765619 4.464788 12 H 2.626576 2.088141 1.081859 2.130239 2.473347 6 7 8 9 10 6 H 0.000000 7 C 4.682441 0.000000 8 H 5.601603 1.086794 0.000000 9 H 4.464773 1.091677 1.784451 0.000000 10 H 5.033497 1.091506 1.785882 1.759643 0.000000 11 O 4.268042 2.415316 2.574805 3.109509 3.117672 12 H 3.089287 4.038148 4.688053 4.564710 4.266566 11 12 11 O 0.000000 12 H 2.562850 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.0382664 2.2844953 1.9265298 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8198342516 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002136 -0.003331 0.003847 Rot= 0.999995 0.002455 0.000455 0.001898 Ang= 0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.572090954 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991956 -0.000598061 -0.002271307 2 8 -0.000711455 0.001532314 0.002381746 3 6 -0.001765611 -0.002392163 0.001686494 4 6 0.001531425 0.001456359 -0.001747510 5 1 -0.000013902 -0.000011661 0.000010497 6 1 0.000009782 0.000007190 -0.000002909 7 6 -0.000005553 -0.000006477 0.000031483 8 1 0.000003975 -0.000001247 -0.000002439 9 1 0.000001447 0.000004244 -0.000006427 10 1 0.000002533 0.000000589 -0.000004084 11 8 -0.000018199 0.000000721 -0.000005678 12 1 -0.000026397 0.000008192 -0.000069865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392163 RMS 0.000975239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003766169 RMS 0.000732560 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.74D-05 DEPred=-7.73D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 4.2437D-01 2.1727D-01 Trust test= 1.00D+00 RLast= 7.24D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01565 0.02361 0.03340 0.04228 Eigenvalues --- 0.04890 0.07290 0.07453 0.10345 0.13400 Eigenvalues --- 0.14247 0.15283 0.15916 0.16532 0.19802 Eigenvalues --- 0.21922 0.22843 0.27328 0.32837 0.34535 Eigenvalues --- 0.34654 0.34956 0.35393 0.35641 0.35924 Eigenvalues --- 0.36361 0.52413 0.63192 0.974041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.33524653D-07 EMin= 5.98691629D-03 Quartic linear search produced a step of 0.00983. Iteration 1 RMS(Cart)= 0.00032885 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58459 0.00004 -0.00001 0.00004 0.00003 2.58462 R2 2.83985 -0.00001 0.00000 -0.00001 -0.00001 2.83985 R3 2.26907 -0.00000 -0.00000 0.00001 0.00001 2.26907 R4 2.62903 0.00005 0.00003 0.00017 0.00020 2.62923 R5 2.49435 -0.00002 -0.00001 -0.00005 -0.00006 2.49429 R6 2.04442 0.00001 0.00000 0.00002 0.00002 2.04444 R7 2.04287 -0.00000 0.00000 -0.00001 -0.00001 2.04285 R8 2.04522 0.00000 -0.00000 0.00001 0.00001 2.04523 R9 2.05374 -0.00000 -0.00000 -0.00000 -0.00000 2.05374 R10 2.06297 -0.00000 -0.00000 -0.00001 -0.00001 2.06296 R11 2.06265 0.00000 -0.00000 0.00001 0.00001 2.06266 A1 1.92908 -0.00001 0.00001 -0.00001 -0.00001 1.92908 A2 2.15075 0.00003 -0.00001 0.00007 0.00006 2.15081 A3 2.20335 -0.00002 0.00000 -0.00006 -0.00006 2.20329 A4 2.04067 0.00001 -0.00003 0.00002 -0.00001 2.04067 A5 2.10639 0.00001 0.00003 -0.00007 -0.00005 2.10635 A6 2.00063 -0.00008 -0.00001 -0.00048 -0.00049 2.00014 A7 2.17615 0.00007 -0.00000 0.00055 0.00054 2.17669 A8 2.09032 -0.00001 0.00001 0.00004 0.00005 2.09036 A9 2.12240 0.00001 -0.00001 -0.00001 -0.00002 2.12238 A10 2.07030 -0.00000 -0.00000 -0.00002 -0.00002 2.07028 A11 1.90988 -0.00000 -0.00000 -0.00001 -0.00001 1.90988 A12 1.91714 0.00001 -0.00000 0.00004 0.00004 1.91718 A13 1.91981 -0.00000 0.00000 -0.00003 -0.00003 1.91978 A14 1.91978 0.00000 -0.00000 0.00004 0.00004 1.91982 A15 1.92230 -0.00000 0.00000 -0.00003 -0.00003 1.92227 A16 1.87472 -0.00000 0.00000 -0.00001 -0.00001 1.87471 D1 -3.13407 -0.00001 -0.00002 -0.00055 -0.00057 -3.13465 D2 0.00498 -0.00001 -0.00002 -0.00043 -0.00044 0.00453 D3 3.12947 0.00000 -0.00003 0.00013 0.00010 3.12956 D4 -1.04451 0.00001 -0.00004 0.00020 0.00016 -1.04435 D5 1.01547 0.00001 -0.00004 0.00019 0.00015 1.01562 D6 -0.00949 -0.00001 -0.00003 -0.00000 -0.00004 -0.00952 D7 2.09972 -0.00000 -0.00004 0.00007 0.00003 2.09975 D8 -2.12348 -0.00000 -0.00004 0.00005 0.00002 -2.12347 D9 -2.30383 -0.00377 0.00000 0.00000 -0.00000 -2.30383 D10 0.83297 -0.00206 0.00047 0.00017 0.00064 0.83361 D11 -3.08831 0.00093 0.00028 -0.00055 -0.00027 -3.08858 D12 0.03313 0.00093 0.00027 -0.00028 -0.00000 0.03313 D13 0.05858 -0.00096 -0.00024 -0.00073 -0.00097 0.05760 D14 -3.10316 -0.00095 -0.00025 -0.00046 -0.00071 -3.10387 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-7.670153D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3677 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5028 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2007 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.32 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0819 -DE/DX = 0.0 ! ! R7 R(4,5) 1.081 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5283 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.2289 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2426 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.922 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.6875 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.6277 -DE/DX = -0.0001 ! ! A7 A(4,3,12) 124.6842 -DE/DX = 0.0001 ! ! A8 A(3,4,5) 119.7664 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.6044 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6194 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4283 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8441 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.997 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9954 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1396 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4137 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.5692 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.2851 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.3053 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.846 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.1822 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.5436 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.3051 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.6667 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -132.0 -DE/DX = -0.0038 ! ! D10 D(1,2,3,12) 47.7256 -DE/DX = -0.0021 ! ! D11 D(2,3,4,5) -176.9472 -DE/DX = 0.0009 ! ! D12 D(2,3,4,6) 1.8984 -DE/DX = 0.0009 ! ! D13 D(12,3,4,5) 3.3561 -DE/DX = -0.001 ! ! D14 D(12,3,4,6) -177.7982 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02947215 RMS(Int)= 0.00975030 Iteration 2 RMS(Cart)= 0.00058475 RMS(Int)= 0.00974233 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00974233 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974233 Iteration 1 RMS(Cart)= 0.01051668 RMS(Int)= 0.00345569 Iteration 2 RMS(Cart)= 0.00373913 RMS(Int)= 0.00383049 Iteration 3 RMS(Cart)= 0.00132696 RMS(Int)= 0.00411760 Iteration 4 RMS(Cart)= 0.00047060 RMS(Int)= 0.00423425 Iteration 5 RMS(Cart)= 0.00016685 RMS(Int)= 0.00427726 Iteration 6 RMS(Cart)= 0.00005915 RMS(Int)= 0.00429272 Iteration 7 RMS(Cart)= 0.00002097 RMS(Int)= 0.00429822 Iteration 8 RMS(Cart)= 0.00000743 RMS(Int)= 0.00430017 Iteration 9 RMS(Cart)= 0.00000264 RMS(Int)= 0.00430087 Iteration 10 RMS(Cart)= 0.00000093 RMS(Int)= 0.00430111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339690 -0.535484 0.159264 2 8 0 0.682128 0.356680 0.334606 3 6 0 1.829647 -0.115540 0.963896 4 6 0 2.315871 0.498354 2.026533 5 1 0 3.222375 0.133786 2.489123 6 1 0 1.838617 1.376291 2.442347 7 6 0 -1.497562 0.120091 -0.539248 8 1 0 -2.293255 -0.606716 -0.680105 9 1 0 -1.860802 0.960978 0.054735 10 1 0 -1.175566 0.516527 -1.503964 11 8 0 -0.285033 -1.678540 0.523037 12 1 0 2.233075 -1.026428 0.541998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367776 0.000000 3 C 2.351554 1.391330 0.000000 4 C 3.406980 2.356226 1.320029 0.000000 5 H 4.308650 3.338335 2.080425 1.081041 0.000000 6 H 3.689495 2.611446 2.100347 1.082333 1.860321 7 C 1.502786 2.360221 3.658591 4.611787 5.607942 8 H 2.127447 3.287959 4.465682 5.458123 6.404258 9 H 2.136377 2.628687 3.950302 4.641832 5.696418 10 H 2.138164 2.618572 3.939689 4.965367 5.952572 11 O 1.200790 2.261201 2.666308 3.709996 4.410434 12 H 2.647004 2.088405 1.081882 2.129708 2.473076 6 7 8 9 10 6 H 0.000000 7 C 4.647369 0.000000 8 H 5.545664 1.086838 0.000000 9 H 4.422542 1.091719 1.784564 0.000000 10 H 5.039629 1.091568 1.785959 1.759724 0.000000 11 O 4.186363 2.415316 2.574745 3.109568 3.117708 12 H 3.088686 4.049846 4.707160 4.576793 4.264446 11 12 11 O 0.000000 12 H 2.601246 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9449256 2.2996068 1.9503178 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0134717276 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.43D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.008834 0.001879 -0.004128 Rot= 0.999968 0.007018 -0.000902 0.003684 Ang= 0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.571389174 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001200871 -0.000840003 -0.002254455 2 8 -0.000648268 0.002541439 0.000976499 3 6 -0.003925774 -0.004479751 0.004827088 4 6 0.002304155 0.001712489 -0.002361421 5 1 0.000314657 0.000290837 -0.000210883 6 1 -0.000041561 -0.000071097 -0.000016558 7 6 -0.000057296 0.000077257 0.000022064 8 1 0.000020196 0.000017533 0.000007677 9 1 -0.000003060 -0.000020127 -0.000037483 10 1 -0.000012132 -0.000023706 0.000042480 11 8 0.000073215 0.000205111 -0.000081772 12 1 0.000774997 0.000590017 -0.000913237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004827088 RMS 0.001578928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004877750 RMS 0.001023548 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.01565 0.02362 0.03340 0.04228 Eigenvalues --- 0.04890 0.07290 0.07454 0.10345 0.13401 Eigenvalues --- 0.14246 0.15289 0.15917 0.16532 0.19806 Eigenvalues --- 0.21924 0.22843 0.27327 0.32833 0.34535 Eigenvalues --- 0.34654 0.34955 0.35393 0.35641 0.35924 Eigenvalues --- 0.36361 0.52411 0.63192 0.974041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.51833061D-04 EMin= 5.98667177D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01209159 RMS(Int)= 0.00021097 Iteration 2 RMS(Cart)= 0.00023206 RMS(Int)= 0.00010045 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010045 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58472 -0.00024 0.00000 -0.00051 -0.00051 2.58421 R2 2.83985 0.00005 0.00000 0.00031 0.00031 2.84016 R3 2.26916 -0.00022 0.00000 -0.00025 -0.00025 2.26891 R4 2.62923 0.00079 0.00000 0.00263 0.00263 2.63186 R5 2.49449 -0.00024 0.00000 -0.00103 -0.00103 2.49346 R6 2.04446 0.00015 0.00000 0.00050 0.00050 2.04496 R7 2.04287 0.00008 0.00000 0.00016 0.00016 2.04303 R8 2.04531 -0.00005 0.00000 -0.00005 -0.00005 2.04527 R9 2.05383 -0.00003 0.00000 -0.00007 -0.00007 2.05376 R10 2.06305 -0.00003 0.00000 -0.00009 -0.00009 2.06296 R11 2.06276 -0.00005 0.00000 -0.00017 -0.00017 2.06259 A1 1.92905 0.00004 0.00000 0.00045 0.00045 1.92950 A2 2.15085 -0.00010 0.00000 -0.00063 -0.00063 2.15023 A3 2.20328 0.00006 0.00000 0.00018 0.00018 2.20346 A4 2.04064 -0.00031 0.00000 -0.00218 -0.00218 2.03846 A5 2.10604 0.00074 0.00000 0.00339 0.00302 2.10907 A6 2.00086 -0.00044 0.00000 -0.00106 -0.00143 1.99943 A7 2.17503 -0.00013 0.00000 0.00003 -0.00034 2.17469 A8 2.09037 0.00010 0.00000 0.00067 0.00067 2.09104 A9 2.12244 -0.00010 0.00000 -0.00057 -0.00057 2.12187 A10 2.07021 -0.00001 0.00000 -0.00011 -0.00011 2.07010 A11 1.90985 -0.00001 0.00000 -0.00002 -0.00002 1.90983 A12 1.91715 0.00004 0.00000 -0.00003 -0.00003 1.91712 A13 1.91979 -0.00001 0.00000 0.00017 0.00017 1.91996 A14 1.91985 -0.00001 0.00000 -0.00020 -0.00020 1.91965 A15 1.92228 0.00000 0.00000 0.00006 0.00006 1.92234 A16 1.87472 -0.00001 0.00000 0.00003 0.00003 1.87474 D1 -3.13465 -0.00011 0.00000 -0.00284 -0.00284 -3.13748 D2 0.00453 -0.00010 0.00000 -0.00301 -0.00301 0.00152 D3 3.12956 0.00000 0.00000 -0.00287 -0.00287 3.12669 D4 -1.04434 0.00001 0.00000 -0.00316 -0.00316 -1.04750 D5 1.01562 0.00002 0.00000 -0.00304 -0.00304 1.01258 D6 -0.00952 -0.00001 0.00000 -0.00270 -0.00270 -0.01222 D7 2.09975 -0.00000 0.00000 -0.00298 -0.00298 2.09677 D8 -2.12346 0.00000 0.00000 -0.00286 -0.00286 -2.12633 D9 -2.19912 -0.00488 0.00000 0.00000 0.00000 -2.19911 D10 0.89118 -0.00133 0.00000 0.04837 0.04836 0.93954 D11 -3.11461 0.00237 0.00000 0.02706 0.02707 -3.08755 D12 0.00709 0.00200 0.00000 0.02681 0.02681 0.03390 D13 0.08364 -0.00154 0.00000 -0.02635 -0.02635 0.05729 D14 -3.07784 -0.00191 0.00000 -0.02660 -0.02661 -3.10444 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.030746 0.001800 NO RMS Displacement 0.012067 0.001200 NO Predicted change in Energy=-7.637256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343751 -0.534961 0.163325 2 8 0 0.682309 0.353067 0.332682 3 6 0 1.825234 -0.122386 0.970916 4 6 0 2.315129 0.494640 2.029364 5 1 0 3.231126 0.140776 2.481647 6 1 0 1.831237 1.365601 2.452056 7 6 0 -1.497962 0.120585 -0.541593 8 1 0 -2.295820 -0.604277 -0.679924 9 1 0 -1.859715 0.965957 0.046820 10 1 0 -1.172676 0.510446 -1.507781 11 8 0 -0.294650 -1.675188 0.536216 12 1 0 2.249345 -1.014259 0.528495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367507 0.000000 3 C 2.350940 1.392722 0.000000 4 C 3.407613 2.358999 1.319482 0.000000 5 H 4.314045 3.340597 2.080408 1.081125 0.000000 6 H 3.685241 2.614768 2.099504 1.082309 1.860313 7 C 1.502948 2.360506 3.659283 4.614044 5.612902 8 H 2.127545 3.288029 4.465487 5.459736 6.410754 9 H 2.136463 2.630445 3.951872 4.645637 5.703155 10 H 2.138361 2.617831 3.941050 4.967538 5.953626 11 O 1.200656 2.260463 2.663468 3.707909 4.417411 12 H 2.662184 2.088905 1.082148 2.129252 2.472408 6 7 8 9 10 6 H 0.000000 7 C 4.647103 0.000000 8 H 5.542772 1.086801 0.000000 9 H 4.423574 1.091672 1.784371 0.000000 10 H 5.043322 1.091477 1.785891 1.759629 0.000000 11 O 4.175672 2.415457 2.574981 3.108791 3.118629 12 H 3.088469 4.058974 4.720899 4.586681 4.263962 11 12 11 O 0.000000 12 H 2.628459 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.9515802 2.2973814 1.9503352 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9771818950 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.43D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002333 -0.004035 0.003163 Rot= 0.999996 0.002303 0.000432 0.001862 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.571465656 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000994340 -0.000750603 -0.002358287 2 8 -0.000672936 0.001829811 0.002507845 3 6 -0.001868283 -0.002739324 0.001625858 4 6 0.001599292 0.001652490 -0.001724219 5 1 -0.000010554 -0.000011640 0.000008877 6 1 0.000012344 0.000005043 -0.000000666 7 6 -0.000005469 -0.000002936 0.000035053 8 1 0.000004065 -0.000001031 -0.000002098 9 1 0.000002066 0.000004797 -0.000008155 10 1 0.000002795 -0.000000681 -0.000005482 11 8 -0.000023981 -0.000001388 -0.000008170 12 1 -0.000033679 0.000015462 -0.000070556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739324 RMS 0.001042327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003944264 RMS 0.000767197 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.65D-05 DEPred=-7.64D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 4.2437D-01 2.1815D-01 Trust test= 1.00D+00 RLast= 7.27D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01567 0.02326 0.03344 0.04261 Eigenvalues --- 0.04889 0.07290 0.07452 0.10345 0.13399 Eigenvalues --- 0.14246 0.15282 0.15916 0.16531 0.19796 Eigenvalues --- 0.21907 0.22874 0.27327 0.32863 0.34535 Eigenvalues --- 0.34654 0.34958 0.35392 0.35641 0.35924 Eigenvalues --- 0.36365 0.52360 0.63192 0.974061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.47984021D-07 EMin= 5.99087019D-03 Quartic linear search produced a step of 0.01060. Iteration 1 RMS(Cart)= 0.00036233 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58421 0.00005 -0.00001 0.00002 0.00002 2.58423 R2 2.84016 -0.00001 0.00000 -0.00001 -0.00001 2.84015 R3 2.26891 -0.00000 -0.00000 0.00001 0.00001 2.26892 R4 2.63186 0.00005 0.00003 0.00015 0.00018 2.63204 R5 2.49346 -0.00001 -0.00001 -0.00004 -0.00005 2.49341 R6 2.04496 0.00000 0.00001 -0.00000 0.00000 2.04497 R7 2.04303 -0.00000 0.00000 -0.00001 -0.00001 2.04302 R8 2.04527 -0.00000 -0.00000 0.00000 0.00000 2.04527 R9 2.05376 -0.00000 -0.00000 -0.00000 -0.00000 2.05375 R10 2.06296 -0.00000 -0.00000 -0.00001 -0.00001 2.06295 R11 2.06259 0.00001 -0.00000 0.00002 0.00002 2.06261 A1 1.92950 -0.00002 0.00000 -0.00004 -0.00003 1.92946 A2 2.15023 0.00004 -0.00001 0.00011 0.00011 2.15033 A3 2.20346 -0.00002 0.00000 -0.00007 -0.00007 2.20339 A4 2.03846 0.00005 -0.00002 0.00017 0.00015 2.03861 A5 2.10907 0.00001 0.00003 -0.00006 -0.00004 2.10903 A6 1.99943 -0.00008 -0.00002 -0.00052 -0.00054 1.99889 A7 2.17469 0.00008 -0.00000 0.00058 0.00057 2.17526 A8 2.09104 -0.00001 0.00001 0.00002 0.00003 2.09107 A9 2.12187 0.00001 -0.00001 0.00001 0.00001 2.12188 A10 2.07010 -0.00000 -0.00000 -0.00003 -0.00003 2.07007 A11 1.90983 -0.00000 -0.00000 -0.00001 -0.00001 1.90982 A12 1.91712 0.00001 -0.00000 0.00005 0.00005 1.91718 A13 1.91996 -0.00001 0.00000 -0.00004 -0.00004 1.91992 A14 1.91965 0.00000 -0.00000 0.00005 0.00005 1.91970 A15 1.92234 -0.00000 0.00000 -0.00003 -0.00003 1.92231 A16 1.87474 -0.00000 0.00000 -0.00002 -0.00002 1.87472 D1 -3.13748 -0.00001 -0.00003 -0.00051 -0.00054 -3.13802 D2 0.00152 -0.00000 -0.00003 -0.00039 -0.00043 0.00110 D3 3.12669 0.00000 -0.00003 0.00028 0.00025 3.12694 D4 -1.04750 0.00001 -0.00003 0.00037 0.00034 -1.04716 D5 1.01258 0.00001 -0.00003 0.00035 0.00032 1.01290 D6 -0.01222 -0.00001 -0.00003 0.00016 0.00013 -0.01209 D7 2.09677 0.00000 -0.00003 0.00025 0.00022 2.09699 D8 -2.12633 -0.00000 -0.00003 0.00024 0.00021 -2.12612 D9 -2.19911 -0.00394 0.00000 0.00000 -0.00000 -2.19911 D10 0.93954 -0.00215 0.00051 0.00013 0.00065 0.94018 D11 -3.08755 0.00097 0.00029 -0.00049 -0.00020 -3.08775 D12 0.03390 0.00098 0.00028 -0.00025 0.00003 0.03393 D13 0.05729 -0.00100 -0.00028 -0.00063 -0.00091 0.05638 D14 -3.10444 -0.00100 -0.00028 -0.00040 -0.00068 -3.10512 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-8.521628D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3675 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5029 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2007 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3195 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0811 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5521 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.1989 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2488 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7953 -DE/DX = 0.0 ! ! A5 A(2,3,4) 120.8406 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.5587 -DE/DX = -0.0001 ! ! A7 A(4,3,12) 124.6004 -DE/DX = 0.0001 ! ! A8 A(3,4,5) 119.8079 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.5741 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.6082 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4251 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8431 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0054 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9878 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1421 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4149 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.7646 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.0873 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.1461 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.0174 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 58.0167 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.7003 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.1363 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.8296 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -126.0 -DE/DX = -0.0039 ! ! D10 D(1,2,3,12) 53.8317 -DE/DX = -0.0022 ! ! D11 D(2,3,4,5) -176.9034 -DE/DX = 0.001 ! ! D12 D(2,3,4,6) 1.9424 -DE/DX = 0.001 ! ! D13 D(12,3,4,5) 3.2826 -DE/DX = -0.001 ! ! D14 D(12,3,4,6) -177.8715 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02967755 RMS(Int)= 0.00974924 Iteration 2 RMS(Cart)= 0.00057828 RMS(Int)= 0.00974126 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00974126 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974126 Iteration 1 RMS(Cart)= 0.01058825 RMS(Int)= 0.00345465 Iteration 2 RMS(Cart)= 0.00376399 RMS(Int)= 0.00382931 Iteration 3 RMS(Cart)= 0.00133556 RMS(Int)= 0.00411626 Iteration 4 RMS(Cart)= 0.00047357 RMS(Int)= 0.00423282 Iteration 5 RMS(Cart)= 0.00016788 RMS(Int)= 0.00427580 Iteration 6 RMS(Cart)= 0.00005951 RMS(Int)= 0.00429124 Iteration 7 RMS(Cart)= 0.00002109 RMS(Int)= 0.00429673 Iteration 8 RMS(Cart)= 0.00000748 RMS(Int)= 0.00429868 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00429937 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00429962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336846 -0.522380 0.174618 2 8 0 0.701199 0.359710 0.295587 3 6 0 1.848718 -0.104536 0.934037 4 6 0 2.294267 0.477386 2.031351 5 1 0 3.201014 0.119819 2.499108 6 1 0 1.782722 1.323337 2.472021 7 6 0 -1.494807 0.119925 -0.536317 8 1 0 -2.302556 -0.600440 -0.635541 9 1 0 -1.838072 0.990530 0.025871 10 1 0 -1.180490 0.470192 -1.521192 11 8 0 -0.294305 -1.648711 0.588464 12 1 0 2.288960 -0.984833 0.484214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367572 0.000000 3 C 2.351170 1.392819 0.000000 4 C 3.371905 2.358939 1.319562 0.000000 5 H 4.281603 3.340978 2.080501 1.081129 0.000000 6 H 3.630055 2.614409 2.099659 1.082359 1.860307 7 C 1.502950 2.360509 3.659438 4.591055 5.591471 8 H 2.127550 3.288074 4.465711 5.422620 6.374487 9 H 2.136516 2.630318 3.951753 4.621850 5.680442 10 H 2.138389 2.617946 3.941391 4.969361 5.956774 11 O 1.200708 2.260655 2.663915 3.647316 4.358384 12 H 2.684133 2.089105 1.082163 2.128789 2.472225 6 7 8 9 10 6 H 0.000000 7 C 4.608741 0.000000 8 H 5.481547 1.086844 0.000000 9 H 4.382301 1.091713 1.784488 0.000000 10 H 5.045219 1.091541 1.785963 1.759707 0.000000 11 O 4.085938 2.415452 2.574904 3.108910 3.118609 12 H 3.087928 4.071715 4.741690 4.598317 4.263312 11 12 11 O 0.000000 12 H 2.669243 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8586999 2.3143671 1.9758756 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1970144655 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.008873 0.002783 -0.003282 Rot= 0.999968 0.006993 -0.000966 0.003649 Ang= 0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.570743501 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124380 -0.001064870 -0.002238879 2 8 -0.000517768 0.002808931 0.001096049 3 6 -0.003975913 -0.004854398 0.004607619 4 6 0.002374413 0.001938194 -0.002278328 5 1 0.000284836 0.000281873 -0.000163997 6 1 -0.000021189 -0.000059786 -0.000022083 7 6 -0.000052421 0.000081827 0.000022462 8 1 0.000021482 0.000016727 0.000004744 9 1 -0.000001183 -0.000018678 -0.000037569 10 1 -0.000010964 -0.000023109 0.000042681 11 8 -0.000000013 0.000213926 -0.000138266 12 1 0.000774340 0.000679363 -0.000894432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004854398 RMS 0.001616681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004951553 RMS 0.001035021 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.01567 0.02327 0.03344 0.04262 Eigenvalues --- 0.04889 0.07290 0.07452 0.10345 0.13400 Eigenvalues --- 0.14246 0.15289 0.15916 0.16531 0.19800 Eigenvalues --- 0.21909 0.22874 0.27327 0.32860 0.34535 Eigenvalues --- 0.34654 0.34957 0.35392 0.35641 0.35924 Eigenvalues --- 0.36365 0.52357 0.63192 0.974061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.51642347D-04 EMin= 5.99064314D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01226144 RMS(Int)= 0.00022037 Iteration 2 RMS(Cart)= 0.00023419 RMS(Int)= 0.00010245 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010245 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58434 -0.00010 0.00000 -0.00019 -0.00019 2.58415 R2 2.84016 0.00004 0.00000 0.00032 0.00032 2.84049 R3 2.26901 -0.00025 0.00000 -0.00036 -0.00036 2.26865 R4 2.63205 0.00078 0.00000 0.00242 0.00242 2.63447 R5 2.49361 -0.00021 0.00000 -0.00098 -0.00098 2.49263 R6 2.04499 0.00013 0.00000 0.00052 0.00052 2.04551 R7 2.04304 0.00007 0.00000 0.00015 0.00015 2.04319 R8 2.04536 -0.00005 0.00000 -0.00004 -0.00004 2.04532 R9 2.05384 -0.00003 0.00000 -0.00007 -0.00007 2.05377 R10 2.06304 -0.00003 0.00000 -0.00010 -0.00010 2.06294 R11 2.06271 -0.00005 0.00000 -0.00016 -0.00016 2.06255 A1 1.92944 -0.00004 0.00000 0.00004 0.00004 1.92948 A2 2.15037 0.00003 0.00000 -0.00012 -0.00012 2.15026 A3 2.20337 0.00000 0.00000 0.00008 0.00007 2.20345 A4 2.03859 -0.00004 0.00000 -0.00086 -0.00086 2.03773 A5 2.10875 0.00079 0.00000 0.00369 0.00331 2.11206 A6 1.99958 -0.00048 0.00000 -0.00139 -0.00176 1.99782 A7 2.17370 -0.00014 0.00000 -0.00001 -0.00039 2.17331 A8 2.09107 0.00009 0.00000 0.00057 0.00057 2.09164 A9 2.12194 -0.00008 0.00000 -0.00036 -0.00036 2.12157 A10 2.07001 -0.00002 0.00000 -0.00020 -0.00020 2.06981 A11 1.90979 -0.00001 0.00000 -0.00001 -0.00001 1.90978 A12 1.91715 0.00004 0.00000 0.00004 0.00004 1.91720 A13 1.91993 -0.00001 0.00000 0.00007 0.00007 1.92000 A14 1.91973 -0.00001 0.00000 -0.00010 -0.00010 1.91962 A15 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A16 1.87473 -0.00001 0.00000 0.00000 0.00000 1.87474 D1 -3.13802 -0.00011 0.00000 -0.00348 -0.00348 -3.14150 D2 0.00110 -0.00010 0.00000 -0.00376 -0.00376 -0.00266 D3 3.12694 0.00000 0.00000 -0.00228 -0.00228 3.12465 D4 -1.04716 0.00001 0.00000 -0.00239 -0.00239 -1.04955 D5 1.01291 0.00001 0.00000 -0.00232 -0.00232 1.01059 D6 -0.01209 -0.00001 0.00000 -0.00199 -0.00199 -0.01408 D7 2.09700 0.00000 0.00000 -0.00210 -0.00210 2.09490 D8 -2.12612 0.00001 0.00000 -0.00203 -0.00203 -2.12815 D9 -2.09440 -0.00495 0.00000 0.00000 0.00000 -2.09439 D10 0.99774 -0.00137 0.00000 0.04890 0.04889 1.04662 D11 -3.11379 0.00235 0.00000 0.02583 0.02583 -3.08796 D12 0.00789 0.00201 0.00000 0.02638 0.02639 0.03428 D13 0.08242 -0.00160 0.00000 -0.02814 -0.02815 0.05427 D14 -3.07908 -0.00194 0.00000 -0.02759 -0.02759 -3.10668 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.033375 0.001800 NO RMS Displacement 0.012246 0.001200 NO Predicted change in Energy=-7.629666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341377 -0.523006 0.178183 2 8 0 0.701414 0.354050 0.293686 3 6 0 1.844770 -0.112140 0.940928 4 6 0 2.293700 0.474105 2.033930 5 1 0 3.209717 0.128224 2.492501 6 1 0 1.775210 1.312527 2.480780 7 6 0 -1.495337 0.120679 -0.538351 8 1 0 -2.306092 -0.596584 -0.635106 9 1 0 -1.835776 0.995740 0.018509 10 1 0 -1.177816 0.464234 -1.524469 11 8 0 -0.305231 -1.646457 0.599836 12 1 0 2.306621 -0.971372 0.471796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367473 0.000000 3 C 2.351558 1.394101 0.000000 4 C 3.373671 2.361829 1.319043 0.000000 5 H 4.288408 3.343258 2.080442 1.081207 0.000000 6 H 3.626441 2.618224 2.098966 1.082339 1.860247 7 C 1.503122 2.360606 3.660435 4.593293 5.596754 8 H 2.127665 3.288077 4.466343 5.424777 6.382117 9 H 2.136660 2.631505 3.952805 4.624564 5.685967 10 H 2.138526 2.617123 3.942894 4.971290 5.958137 11 O 1.200517 2.260330 2.663264 3.647993 4.368815 12 H 2.701691 2.089296 1.082438 2.128340 2.471426 6 7 8 9 10 6 H 0.000000 7 C 4.607833 0.000000 8 H 5.478181 1.086807 0.000000 9 H 4.382048 1.091661 1.784350 0.000000 10 H 5.047968 1.091457 1.785863 1.759599 0.000000 11 O 4.076981 2.415490 2.575026 3.108330 3.119149 12 H 3.087816 4.082629 4.758447 4.608086 4.264662 11 12 11 O 0.000000 12 H 2.700723 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.8618199 2.3111214 1.9749591 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1360691800 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002758 -0.005006 0.002671 Rot= 0.999996 0.002215 0.000413 0.001868 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.570820108 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000969705 -0.000884910 -0.002375976 2 8 -0.000614701 0.002082244 0.002564352 3 6 -0.001916834 -0.003021517 0.001507417 4 6 0.001620623 0.001809165 -0.001639759 5 1 -0.000005997 -0.000010298 0.000006194 6 1 0.000012702 0.000001989 -0.000000180 7 6 -0.000005937 0.000001522 0.000032714 8 1 0.000003517 -0.000000705 -0.000001265 9 1 0.000001972 0.000004280 -0.000008606 10 1 0.000002717 -0.000002172 -0.000005553 11 8 -0.000027244 -0.000001558 -0.000007415 12 1 -0.000040523 0.000021961 -0.000071923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021517 RMS 0.001084388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004015784 RMS 0.000781167 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.66D-05 DEPred=-7.63D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 4.2437D-01 2.2015D-01 Trust test= 1.00D+00 RLast= 7.34D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.01568 0.02295 0.03346 0.04284 Eigenvalues --- 0.04888 0.07290 0.07452 0.10345 0.13398 Eigenvalues --- 0.14246 0.15281 0.15915 0.16530 0.19788 Eigenvalues --- 0.21868 0.22913 0.27327 0.32883 0.34535 Eigenvalues --- 0.34655 0.34961 0.35392 0.35641 0.35924 Eigenvalues --- 0.36371 0.52294 0.63192 0.974091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.62805931D-07 EMin= 5.99456664D-03 Quartic linear search produced a step of 0.01358. Iteration 1 RMS(Cart)= 0.00039242 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58415 0.00005 -0.00000 0.00000 -0.00000 2.58415 R2 2.84049 -0.00001 0.00000 -0.00000 0.00000 2.84049 R3 2.26865 -0.00000 -0.00000 0.00001 0.00001 2.26865 R4 2.63447 0.00004 0.00003 0.00010 0.00014 2.63461 R5 2.49263 0.00000 -0.00001 -0.00002 -0.00003 2.49260 R6 2.04551 -0.00000 0.00001 -0.00002 -0.00001 2.04550 R7 2.04319 0.00000 0.00000 -0.00001 -0.00000 2.04318 R8 2.04532 -0.00000 -0.00000 -0.00000 -0.00000 2.04532 R9 2.05377 -0.00000 -0.00000 -0.00000 -0.00001 2.05376 R10 2.06294 -0.00000 -0.00000 -0.00001 -0.00001 2.06293 R11 2.06255 0.00001 -0.00000 0.00002 0.00002 2.06257 A1 1.92948 -0.00002 0.00000 -0.00005 -0.00005 1.92942 A2 2.15026 0.00004 -0.00000 0.00013 0.00013 2.15039 A3 2.20345 -0.00002 0.00000 -0.00008 -0.00008 2.20337 A4 2.03773 0.00008 -0.00001 0.00033 0.00031 2.03804 A5 2.11206 0.00002 0.00004 -0.00003 0.00001 2.11207 A6 1.99782 -0.00009 -0.00002 -0.00056 -0.00059 1.99723 A7 2.17331 0.00007 -0.00001 0.00059 0.00058 2.17389 A8 2.09164 -0.00001 0.00001 0.00000 0.00001 2.09165 A9 2.12157 0.00001 -0.00000 0.00003 0.00002 2.12159 A10 2.06981 -0.00000 -0.00000 -0.00003 -0.00003 2.06978 A11 1.90978 -0.00000 -0.00000 -0.00001 -0.00002 1.90976 A12 1.91720 0.00001 0.00000 0.00006 0.00006 1.91726 A13 1.92000 -0.00001 0.00000 -0.00004 -0.00004 1.91995 A14 1.91962 0.00000 -0.00000 0.00005 0.00005 1.91967 A15 1.92232 -0.00000 -0.00000 -0.00003 -0.00003 1.92228 A16 1.87474 -0.00000 0.00000 -0.00002 -0.00002 1.87472 D1 -3.14150 -0.00001 -0.00005 -0.00036 -0.00041 3.14128 D2 -0.00266 -0.00000 -0.00005 -0.00025 -0.00030 -0.00296 D3 3.12465 0.00000 -0.00003 0.00037 0.00034 3.12499 D4 -1.04955 0.00001 -0.00003 0.00046 0.00043 -1.04912 D5 1.01059 0.00001 -0.00003 0.00045 0.00042 1.01101 D6 -0.01408 -0.00001 -0.00003 0.00026 0.00023 -0.01385 D7 2.09490 0.00000 -0.00003 0.00035 0.00032 2.09521 D8 -2.12815 -0.00000 -0.00003 0.00034 0.00031 -2.12784 D9 -2.09439 -0.00402 0.00000 0.00000 -0.00000 -2.09439 D10 1.04662 -0.00219 0.00066 0.00007 0.00073 1.04735 D11 -3.08796 0.00100 0.00035 -0.00042 -0.00007 -3.08802 D12 0.03428 0.00100 0.00036 -0.00021 0.00015 0.03443 D13 0.05427 -0.00102 -0.00038 -0.00049 -0.00087 0.05340 D14 -3.10668 -0.00102 -0.00037 -0.00029 -0.00066 -3.10734 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-9.948174D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3675 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5031 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2005 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R5 R(3,4) 1.319 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0824 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0812 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5509 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.2006 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2483 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.7533 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 121.012 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.4667 -DE/DX = -0.0001 ! ! A7 A(4,3,12) 124.5213 -DE/DX = 0.0001 ! ! A8 A(3,4,5) 119.8423 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.5573 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5914 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4222 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8472 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0076 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9864 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1406 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4144 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0053 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.1525 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.0295 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.135 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 57.9024 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.8069 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.0287 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.9339 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -120.0 -DE/DX = -0.004 ! ! D10 D(1,2,3,12) 59.967 -DE/DX = -0.0022 ! ! D11 D(2,3,4,5) -176.9269 -DE/DX = 0.001 ! ! D12 D(2,3,4,6) 1.9641 -DE/DX = 0.001 ! ! D13 D(12,3,4,5) 3.1096 -DE/DX = -0.001 ! ! D14 D(12,3,4,6) -177.9994 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02987646 RMS(Int)= 0.00974884 Iteration 2 RMS(Cart)= 0.00057174 RMS(Int)= 0.00974084 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00974084 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974084 Iteration 1 RMS(Cart)= 0.01065744 RMS(Int)= 0.00345437 Iteration 2 RMS(Cart)= 0.00378837 RMS(Int)= 0.00382899 Iteration 3 RMS(Cart)= 0.00134417 RMS(Int)= 0.00411591 Iteration 4 RMS(Cart)= 0.00047661 RMS(Int)= 0.00423247 Iteration 5 RMS(Cart)= 0.00016896 RMS(Int)= 0.00427544 Iteration 6 RMS(Cart)= 0.00005989 RMS(Int)= 0.00429087 Iteration 7 RMS(Cart)= 0.00002123 RMS(Int)= 0.00429637 Iteration 8 RMS(Cart)= 0.00000752 RMS(Int)= 0.00429832 Iteration 9 RMS(Cart)= 0.00000267 RMS(Int)= 0.00429901 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00429926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333940 -0.509262 0.190106 2 8 0 0.719368 0.360277 0.257724 3 6 0 1.867540 -0.093346 0.905534 4 6 0 2.272261 0.455610 2.034674 5 1 0 3.179428 0.106214 2.507953 6 1 0 1.725776 1.266947 2.497976 7 6 0 -1.491819 0.119887 -0.533003 8 1 0 -2.311361 -0.591616 -0.590924 9 1 0 -1.814686 1.018856 -0.004395 10 1 0 -1.185615 0.422896 -1.535920 11 8 0 -0.303150 -1.616696 0.652716 12 1 0 2.345999 -0.939767 0.429783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367526 0.000000 3 C 2.351879 1.394178 0.000000 4 C 3.335520 2.361804 1.319132 0.000000 5 H 4.253819 3.343647 2.080533 1.081213 0.000000 6 H 3.567017 2.617945 2.099134 1.082387 1.860243 7 C 1.503129 2.360589 3.660621 4.568804 5.573880 8 H 2.127671 3.288103 4.466640 5.385168 6.343403 9 H 2.136722 2.631323 3.952689 4.601976 5.664448 10 H 2.138559 2.617258 3.943217 4.970626 5.958758 11 O 1.200569 2.260527 2.663908 3.582876 4.305655 12 H 2.724859 2.089413 1.082446 2.127954 2.471329 6 7 8 9 10 6 H 0.000000 7 C 4.566782 0.000000 8 H 5.412396 1.086849 0.000000 9 H 4.342612 1.091702 1.784466 0.000000 10 H 5.045883 1.091521 1.785933 1.759678 0.000000 11 O 3.979563 2.415488 2.574945 3.108483 3.119104 12 H 3.087342 4.096178 4.780591 4.619092 4.265342 11 12 11 O 0.000000 12 H 2.743342 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7723132 2.3300875 2.0017075 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3822120238 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.50D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.008799 0.003685 -0.002350 Rot= 0.999968 0.006993 -0.001029 0.003635 Ang= 0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.570095857 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001004263 -0.001271151 -0.002144613 2 8 -0.000333917 0.003006928 0.001160383 3 6 -0.003955514 -0.005138008 0.004304061 4 6 0.002390696 0.002124412 -0.002136692 5 1 0.000253881 0.000271958 -0.000124201 6 1 -0.000005362 -0.000052740 -0.000020883 7 6 -0.000044419 0.000083816 0.000016985 8 1 0.000022766 0.000015806 0.000002114 9 1 0.000001709 -0.000017778 -0.000036455 10 1 -0.000010603 -0.000021727 0.000042943 11 8 -0.000083596 0.000223061 -0.000193297 12 1 0.000760096 0.000775423 -0.000870344 ------------------------------------------------------------------- Cartesian Forces: Max 0.005138008 RMS 0.001626938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004909516 RMS 0.001028876 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.01568 0.02296 0.03347 0.04284 Eigenvalues --- 0.04888 0.07290 0.07452 0.10345 0.13399 Eigenvalues --- 0.14246 0.15287 0.15916 0.16530 0.19793 Eigenvalues --- 0.21871 0.22913 0.27327 0.32880 0.34535 Eigenvalues --- 0.34655 0.34960 0.35391 0.35641 0.35924 Eigenvalues --- 0.36371 0.52290 0.63192 0.974091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.53963846D-04 EMin= 5.99435925D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01301910 RMS(Int)= 0.00023841 Iteration 2 RMS(Cart)= 0.00024214 RMS(Int)= 0.00010545 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010545 Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58425 0.00006 0.00000 0.00020 0.00020 2.58445 R2 2.84050 0.00004 0.00000 0.00034 0.00034 2.84084 R3 2.26875 -0.00028 0.00000 -0.00049 -0.00049 2.26826 R4 2.63461 0.00073 0.00000 0.00205 0.00205 2.63667 R5 2.49280 -0.00017 0.00000 -0.00089 -0.00089 2.49191 R6 2.04553 0.00011 0.00000 0.00051 0.00051 2.04604 R7 2.04320 0.00007 0.00000 0.00013 0.00013 2.04333 R8 2.04541 -0.00005 0.00000 -0.00004 -0.00004 2.04538 R9 2.05385 -0.00003 0.00000 -0.00007 -0.00007 2.05378 R10 2.06302 -0.00003 0.00000 -0.00011 -0.00011 2.06291 R11 2.06268 -0.00005 0.00000 -0.00015 -0.00015 2.06253 A1 1.92940 -0.00012 0.00000 -0.00043 -0.00043 1.92896 A2 2.15043 0.00018 0.00000 0.00046 0.00046 2.15089 A3 2.20336 -0.00006 0.00000 -0.00003 -0.00003 2.20333 A4 2.03802 0.00028 0.00000 0.00080 0.00080 2.03882 A5 2.11180 0.00083 0.00000 0.00405 0.00366 2.11547 A6 1.99789 -0.00053 0.00000 -0.00175 -0.00214 1.99574 A7 2.17245 -0.00014 0.00000 -0.00009 -0.00048 2.17197 A8 2.09165 0.00009 0.00000 0.00043 0.00043 2.09209 A9 2.12166 -0.00007 0.00000 -0.00012 -0.00012 2.12154 A10 2.06972 -0.00003 0.00000 -0.00029 -0.00029 2.06943 A11 1.90973 -0.00001 0.00000 0.00000 0.00000 1.90974 A12 1.91723 0.00004 0.00000 0.00011 0.00011 1.91734 A13 1.91996 -0.00001 0.00000 -0.00002 -0.00002 1.91994 A14 1.91970 -0.00000 0.00000 -0.00001 -0.00001 1.91969 A15 1.92229 0.00000 0.00000 -0.00006 -0.00006 1.92223 A16 1.87473 -0.00001 0.00000 -0.00002 -0.00002 1.87470 D1 3.14128 -0.00010 0.00000 -0.00352 -0.00352 3.13776 D2 -0.00296 -0.00010 0.00000 -0.00390 -0.00390 -0.00686 D3 3.12499 -0.00000 0.00000 -0.00159 -0.00159 3.12341 D4 -1.04912 0.00001 0.00000 -0.00153 -0.00153 -1.05065 D5 1.01101 0.00001 0.00000 -0.00151 -0.00151 1.00950 D6 -0.01385 -0.00000 0.00000 -0.00120 -0.00120 -0.01505 D7 2.09522 0.00001 0.00000 -0.00114 -0.00114 2.09407 D8 -2.12784 0.00001 0.00000 -0.00112 -0.00112 -2.12896 D9 -1.98968 -0.00491 0.00000 0.00000 0.00000 -1.98967 D10 1.10490 -0.00135 0.00000 0.04966 0.04964 1.15454 D11 -3.11406 0.00230 0.00000 0.02491 0.02491 -3.08915 D12 0.00838 0.00199 0.00000 0.02641 0.02641 0.03480 D13 0.07944 -0.00163 0.00000 -0.02989 -0.02990 0.04955 D14 -3.08130 -0.00194 0.00000 -0.02839 -0.02840 -3.10970 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.035798 0.001800 NO RMS Displacement 0.013005 0.001200 NO Predicted change in Energy=-7.748822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339266 -0.511129 0.193530 2 8 0 0.719298 0.352528 0.256386 3 6 0 1.864003 -0.101524 0.912318 4 6 0 2.272157 0.452745 2.037066 5 1 0 3.188751 0.116232 2.501592 6 1 0 1.718311 1.255461 2.506557 7 6 0 -1.492471 0.120833 -0.534948 8 1 0 -2.315897 -0.586299 -0.590579 9 1 0 -1.811179 1.024362 -0.011739 10 1 0 -1.182871 0.416760 -1.538853 11 8 0 -0.315974 -1.615633 0.662859 12 1 0 2.364943 -0.924335 0.418033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367630 0.000000 3 C 2.353471 1.395263 0.000000 4 C 3.338744 2.364791 1.318659 0.000000 5 H 4.262351 3.345891 2.080425 1.081281 0.000000 6 H 3.564345 2.622324 2.098626 1.082368 1.860124 7 C 1.503309 2.360469 3.661958 4.571416 5.579824 8 H 2.127803 3.288032 4.468251 5.388355 6.352654 9 H 2.136913 2.631837 3.953285 4.604127 5.669288 10 H 2.138644 2.616344 3.944655 4.972496 5.960419 11 O 1.200309 2.260678 2.665906 3.586789 4.320115 12 H 2.744793 2.089176 1.082717 2.127493 2.470355 6 7 8 9 10 6 H 0.000000 7 C 4.565879 0.000000 8 H 5.409173 1.086812 0.000000 9 H 4.341949 1.091644 1.784383 0.000000 10 H 5.048328 1.091444 1.785804 1.759553 0.000000 11 O 3.972495 2.415409 2.574942 3.108102 3.119241 12 H 3.087324 4.108551 4.800191 4.628404 4.267895 11 12 11 O 0.000000 12 H 2.779415 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.7725698 2.3255163 1.9995469 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2922737003 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.51D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.003417 -0.006108 0.002478 Rot= 0.999996 0.002206 0.000399 0.001923 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.570173919 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913052 -0.000986655 -0.002313379 2 8 -0.000538327 0.002264796 0.002536761 3 6 -0.001889997 -0.003205190 0.001333987 4 6 0.001580943 0.001903908 -0.001496790 5 1 -0.000001094 -0.000007389 0.000003556 6 1 0.000011685 -0.000001355 -0.000000171 7 6 -0.000007083 0.000006112 0.000026996 8 1 0.000003118 -0.000000426 -0.000000193 9 1 0.000002041 0.000003549 -0.000008298 10 1 0.000002287 -0.000003942 -0.000005134 11 8 -0.000027123 -0.000002830 -0.000004824 12 1 -0.000049502 0.000029423 -0.000072510 ------------------------------------------------------------------- Cartesian Forces: Max 0.003205190 RMS 0.001093073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003956100 RMS 0.000769703 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.81D-05 DEPred=-7.75D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 4.2437D-01 2.2344D-01 Trust test= 1.01D+00 RLast= 7.45D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.01568 0.02273 0.03347 0.04293 Eigenvalues --- 0.04887 0.07290 0.07452 0.10344 0.13397 Eigenvalues --- 0.14246 0.15279 0.15914 0.16529 0.19776 Eigenvalues --- 0.21793 0.22939 0.27329 0.32893 0.34535 Eigenvalues --- 0.34655 0.34964 0.35391 0.35641 0.35925 Eigenvalues --- 0.36377 0.52225 0.63193 0.974131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.84433455D-07 EMin= 5.99743384D-03 Quartic linear search produced a step of 0.01744. Iteration 1 RMS(Cart)= 0.00048381 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58445 0.00004 0.00000 -0.00002 -0.00002 2.58443 R2 2.84084 -0.00000 0.00001 0.00001 0.00001 2.84085 R3 2.26826 0.00000 -0.00001 0.00002 0.00001 2.26826 R4 2.63667 0.00002 0.00004 0.00005 0.00008 2.63675 R5 2.49191 0.00002 -0.00002 0.00000 -0.00001 2.49189 R6 2.04604 -0.00001 0.00001 -0.00003 -0.00003 2.04601 R7 2.04333 0.00000 0.00000 -0.00000 -0.00000 2.04332 R8 2.04538 -0.00001 -0.00000 -0.00001 -0.00001 2.04537 R9 2.05378 -0.00000 -0.00000 -0.00000 -0.00001 2.05377 R10 2.06291 -0.00000 -0.00000 -0.00001 -0.00001 2.06290 R11 2.06253 0.00000 -0.00000 0.00002 0.00001 2.06254 A1 1.92896 -0.00002 -0.00001 -0.00005 -0.00006 1.92890 A2 2.15089 0.00004 0.00001 0.00013 0.00014 2.15103 A3 2.20333 -0.00002 -0.00000 -0.00008 -0.00008 2.20325 A4 2.03882 0.00011 0.00001 0.00044 0.00046 2.03927 A5 2.11547 0.00003 0.00006 0.00002 0.00008 2.11555 A6 1.99574 -0.00010 -0.00004 -0.00061 -0.00065 1.99509 A7 2.17197 0.00007 -0.00001 0.00058 0.00057 2.17254 A8 2.09209 -0.00001 0.00001 -0.00001 -0.00000 2.09208 A9 2.12154 0.00001 -0.00000 0.00003 0.00003 2.12157 A10 2.06943 -0.00000 -0.00001 -0.00002 -0.00002 2.06940 A11 1.90974 -0.00000 0.00000 -0.00002 -0.00002 1.90972 A12 1.91734 0.00001 0.00000 0.00006 0.00006 1.91740 A13 1.91994 -0.00001 -0.00000 -0.00004 -0.00004 1.91990 A14 1.91969 0.00000 -0.00000 0.00005 0.00005 1.91974 A15 1.92223 -0.00000 -0.00000 -0.00003 -0.00003 1.92220 A16 1.87470 -0.00000 -0.00000 -0.00001 -0.00001 1.87469 D1 3.13776 -0.00001 -0.00006 -0.00014 -0.00020 3.13756 D2 -0.00686 0.00000 -0.00007 -0.00003 -0.00010 -0.00696 D3 3.12341 0.00000 -0.00003 0.00050 0.00047 3.12387 D4 -1.05065 0.00001 -0.00003 0.00058 0.00055 -1.05010 D5 1.00950 0.00001 -0.00003 0.00058 0.00055 1.01005 D6 -0.01505 -0.00001 -0.00002 0.00038 0.00036 -0.01469 D7 2.09407 0.00000 -0.00002 0.00046 0.00044 2.09452 D8 -2.12896 0.00000 -0.00002 0.00046 0.00044 -2.12852 D9 -1.98967 -0.00396 0.00000 0.00000 -0.00000 -1.98967 D10 1.15454 -0.00215 0.00087 -0.00003 0.00084 1.15538 D11 -3.08915 0.00099 0.00043 -0.00033 0.00010 -3.08905 D12 0.03480 0.00099 0.00046 -0.00017 0.00029 0.03509 D13 0.04955 -0.00100 -0.00052 -0.00031 -0.00083 0.04872 D14 -3.10970 -0.00100 -0.00050 -0.00015 -0.00064 -3.11034 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001093 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-1.208615D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3676 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5033 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3953 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3187 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0827 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0813 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0824 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.5213 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.237 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2414 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.8155 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 121.2073 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.3477 -DE/DX = -0.0001 ! ! A7 A(4,3,12) 124.4448 -DE/DX = 0.0001 ! ! A8 A(3,4,5) 119.8677 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.5554 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5694 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4199 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8553 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0047 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9903 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1358 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4125 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.7802 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.3929 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.958 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.198 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 57.8401 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.8625 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 119.9815 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.9803 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -113.9999 -DE/DX = -0.004 ! ! D10 D(1,2,3,12) 66.1505 -DE/DX = -0.0022 ! ! D11 D(2,3,4,5) -176.9951 -DE/DX = 0.001 ! ! D12 D(2,3,4,6) 1.9938 -DE/DX = 0.001 ! ! D13 D(12,3,4,5) 2.8387 -DE/DX = -0.001 ! ! D14 D(12,3,4,6) -178.1724 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03006060 RMS(Int)= 0.00974914 Iteration 2 RMS(Cart)= 0.00056545 RMS(Int)= 0.00974114 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00974113 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974113 Iteration 1 RMS(Cart)= 0.01072141 RMS(Int)= 0.00345490 Iteration 2 RMS(Cart)= 0.00381131 RMS(Int)= 0.00382959 Iteration 3 RMS(Cart)= 0.00135247 RMS(Int)= 0.00411662 Iteration 4 RMS(Cart)= 0.00047963 RMS(Int)= 0.00423324 Iteration 5 RMS(Cart)= 0.00017005 RMS(Int)= 0.00427624 Iteration 6 RMS(Cart)= 0.00006029 RMS(Int)= 0.00429169 Iteration 7 RMS(Cart)= 0.00002137 RMS(Int)= 0.00429719 Iteration 8 RMS(Cart)= 0.00000758 RMS(Int)= 0.00429914 Iteration 9 RMS(Cart)= 0.00000269 RMS(Int)= 0.00429983 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00430008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331451 -0.496184 0.206098 2 8 0 0.736210 0.358439 0.221768 3 6 0 1.885908 -0.081706 0.878549 4 6 0 2.250426 0.433021 2.036696 5 1 0 3.158678 0.093202 2.515011 6 1 0 1.668496 1.206476 2.521203 7 6 0 -1.488663 0.119825 -0.529682 8 1 0 -2.319796 -0.580296 -0.546886 9 1 0 -1.790810 1.045878 -0.036822 10 1 0 -1.190556 0.374226 -1.548407 11 8 0 -0.312390 -1.582531 0.716354 12 1 0 2.403751 -0.890349 0.378340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367672 0.000000 3 C 2.353862 1.395311 0.000000 4 C 3.298576 2.364821 1.318757 0.000000 5 H 4.226045 3.346291 2.080515 1.081288 0.000000 6 H 3.501222 2.622161 2.098807 1.082415 1.860123 7 C 1.503322 2.360439 3.662165 4.545896 5.555955 8 H 2.127809 3.288042 4.468601 5.346834 6.312091 9 H 2.136983 2.631592 3.953177 4.583302 5.649503 10 H 2.138683 2.616524 3.944949 4.969586 5.958707 11 O 1.200364 2.260871 2.666701 3.517638 4.253418 12 H 2.768820 2.089181 1.082717 2.127196 2.470355 6 7 8 9 10 6 H 0.000000 7 C 4.522871 0.000000 8 H 5.339681 1.086852 0.000000 9 H 4.305356 1.091686 1.784497 0.000000 10 H 5.042673 1.091508 1.785872 1.759634 0.000000 11 O 3.867809 2.415416 2.574864 3.108300 3.119169 12 H 3.086930 4.122601 4.823284 4.638500 4.269725 11 12 11 O 0.000000 12 H 2.823259 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6891141 2.3466517 2.0268063 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5644491382 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.54D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.008624 0.004625 -0.001353 Rot= 0.999968 0.007007 -0.001091 0.003638 Ang= 0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569469341 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000842662 -0.001437156 -0.001967363 2 8 -0.000106777 0.003114188 0.001155722 3 6 -0.003849851 -0.005304692 0.003922313 4 6 0.002342117 0.002249954 -0.001937341 5 1 0.000222945 0.000262871 -0.000091567 6 1 0.000006410 -0.000052874 -0.000015275 7 6 -0.000033790 0.000081574 0.000006787 8 1 0.000023683 0.000015016 -0.000000282 9 1 0.000005834 -0.000016997 -0.000033840 10 1 -0.000010829 -0.000020104 0.000042925 11 8 -0.000170188 0.000231823 -0.000243083 12 1 0.000727784 0.000876396 -0.000838996 ------------------------------------------------------------------- Cartesian Forces: Max 0.005304692 RMS 0.001604024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004731630 RMS 0.001002704 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00600 0.01568 0.02274 0.03347 0.04294 Eigenvalues --- 0.04887 0.07290 0.07452 0.10346 0.13399 Eigenvalues --- 0.14247 0.15286 0.15915 0.16529 0.19781 Eigenvalues --- 0.21795 0.22939 0.27329 0.32890 0.34535 Eigenvalues --- 0.34655 0.34964 0.35391 0.35641 0.35925 Eigenvalues --- 0.36376 0.52222 0.63193 0.974131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58973709D-04 EMin= 5.99725009D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01429502 RMS(Int)= 0.00026515 Iteration 2 RMS(Cart)= 0.00025887 RMS(Int)= 0.00010926 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010926 Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58453 0.00023 0.00000 0.00062 0.00062 2.58515 R2 2.84087 0.00003 0.00000 0.00034 0.00034 2.84121 R3 2.26836 -0.00032 0.00000 -0.00063 -0.00063 2.26773 R4 2.63676 0.00066 0.00000 0.00153 0.00153 2.63828 R5 2.49209 -0.00012 0.00000 -0.00078 -0.00078 2.49131 R6 2.04604 0.00008 0.00000 0.00047 0.00047 2.04651 R7 2.04334 0.00006 0.00000 0.00010 0.00010 2.04344 R8 2.04547 -0.00005 0.00000 -0.00004 -0.00004 2.04542 R9 2.05385 -0.00003 0.00000 -0.00007 -0.00007 2.05378 R10 2.06299 -0.00003 0.00000 -0.00012 -0.00012 2.06287 R11 2.06265 -0.00005 0.00000 -0.00013 -0.00013 2.06252 A1 1.92887 -0.00021 0.00000 -0.00094 -0.00094 1.92793 A2 2.15107 0.00033 0.00000 0.00106 0.00106 2.15213 A3 2.20324 -0.00012 0.00000 -0.00012 -0.00012 2.20312 A4 2.03925 0.00062 0.00000 0.00266 0.00266 2.04191 A5 2.11532 0.00088 0.00000 0.00451 0.00411 2.11943 A6 1.99569 -0.00058 0.00000 -0.00221 -0.00261 1.99308 A7 2.17127 -0.00015 0.00000 -0.00022 -0.00062 2.17066 A8 2.09208 0.00009 0.00000 0.00027 0.00027 2.09235 A9 2.12163 -0.00005 0.00000 0.00015 0.00015 2.12179 A10 2.06934 -0.00004 0.00000 -0.00038 -0.00039 2.06896 A11 1.90969 -0.00001 0.00000 0.00003 0.00003 1.90971 A12 1.91737 0.00003 0.00000 0.00015 0.00015 1.91752 A13 1.91992 -0.00001 0.00000 -0.00010 -0.00010 1.91982 A14 1.91977 -0.00000 0.00000 0.00008 0.00008 1.91985 A15 1.92221 -0.00000 0.00000 -0.00010 -0.00010 1.92210 A16 1.87469 -0.00001 0.00000 -0.00005 -0.00005 1.87464 D1 3.13756 -0.00008 0.00000 -0.00287 -0.00287 3.13468 D2 -0.00696 -0.00009 0.00000 -0.00330 -0.00330 -0.01026 D3 3.12387 -0.00001 0.00000 -0.00069 -0.00069 3.12318 D4 -1.05010 0.00001 0.00000 -0.00049 -0.00049 -1.05058 D5 1.01005 0.00001 0.00000 -0.00052 -0.00052 1.00953 D6 -0.01469 -0.00000 0.00000 -0.00025 -0.00025 -0.01494 D7 2.09452 0.00001 0.00000 -0.00004 -0.00004 2.09448 D8 -2.12851 0.00001 0.00000 -0.00008 -0.00008 -2.12859 D9 -1.88496 -0.00473 0.00000 0.00000 0.00000 -1.88496 D10 1.21294 -0.00124 0.00000 0.05060 0.05058 1.26352 D11 -3.11509 0.00223 0.00000 0.02434 0.02435 -3.09074 D12 0.00904 0.00195 0.00000 0.02686 0.02687 0.03591 D13 0.07476 -0.00162 0.00000 -0.03151 -0.03152 0.04324 D14 -3.08429 -0.00190 0.00000 -0.02899 -0.02899 -3.11329 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.037405 0.001800 NO RMS Displacement 0.014272 0.001200 NO Predicted change in Energy=-8.004184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337870 -0.499195 0.209766 2 8 0 0.735525 0.348813 0.221547 3 6 0 1.882655 -0.090200 0.885255 4 6 0 2.251134 0.430437 2.039032 5 1 0 3.169310 0.104831 2.508324 6 1 0 1.661500 1.193586 2.530467 7 6 0 -1.489441 0.120833 -0.531832 8 1 0 -2.325347 -0.573573 -0.546942 9 1 0 -1.786133 1.051709 -0.044915 10 1 0 -1.187499 0.367380 -1.551283 11 8 0 -0.327577 -1.582463 0.725999 12 1 0 2.423545 -0.872158 0.366804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368003 0.000000 3 C 2.356755 1.396120 0.000000 4 C 3.303539 2.367907 1.318347 0.000000 5 H 4.236570 3.348460 2.080353 1.081343 0.000000 6 H 3.499806 2.627201 2.098508 1.082392 1.859938 7 C 1.503502 2.360090 3.663837 4.549406 5.562982 8 H 2.127958 3.287903 4.471255 5.351586 6.323459 9 H 2.137202 2.631315 3.953375 4.585666 5.654380 10 H 2.138718 2.615586 3.946131 4.971774 5.960799 11 O 1.200030 2.261522 2.671580 3.524992 4.272219 12 H 2.790909 2.088368 1.082964 2.126693 2.469165 6 7 8 9 10 6 H 0.000000 7 C 4.522931 0.000000 8 H 5.337438 1.086815 0.000000 9 H 4.305682 1.091625 1.784467 0.000000 10 H 5.045800 1.091436 1.785718 1.759492 0.000000 11 O 3.862509 2.415220 2.574747 3.108143 3.118873 12 H 3.086980 4.135823 4.845210 4.646736 4.272605 11 12 11 O 0.000000 12 H 2.863953 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6879088 2.3405222 2.0230930 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4430790347 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.004280 -0.007174 0.002644 Rot= 0.999995 0.002275 0.000390 0.002023 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569550244 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000824403 -0.001038643 -0.002163457 2 8 -0.000450230 0.002347763 0.002410514 3 6 -0.001775052 -0.003256590 0.001115974 4 6 0.001472539 0.001916794 -0.001299311 5 1 0.000003815 -0.000003059 0.000001471 6 1 0.000009015 -0.000005442 -0.000000424 7 6 -0.000009136 0.000010880 0.000019521 8 1 0.000002650 -0.000000289 0.000000914 9 1 0.000002468 0.000002657 -0.000007530 10 1 0.000001741 -0.000006450 -0.000004494 11 8 -0.000020972 -0.000004161 -0.000000542 12 1 -0.000061240 0.000036540 -0.000072635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256590 RMS 0.001060767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003744558 RMS 0.000728760 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.09D-05 DEPred=-8.00D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 4.2437D-01 2.2778D-01 Trust test= 1.01D+00 RLast= 7.59D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.01568 0.02260 0.03346 0.04290 Eigenvalues --- 0.04887 0.07289 0.07452 0.10344 0.13396 Eigenvalues --- 0.14248 0.15275 0.15912 0.16528 0.19754 Eigenvalues --- 0.21676 0.22941 0.27333 0.32892 0.34535 Eigenvalues --- 0.34655 0.34968 0.35391 0.35641 0.35925 Eigenvalues --- 0.36378 0.52175 0.63193 0.974171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.09526962D-07 EMin= 5.99838741D-03 Quartic linear search produced a step of 0.02126. Iteration 1 RMS(Cart)= 0.00066362 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58515 0.00003 0.00001 -0.00006 -0.00004 2.58511 R2 2.84121 0.00000 0.00001 0.00001 0.00002 2.84122 R3 2.26773 0.00000 -0.00001 0.00003 0.00001 2.26774 R4 2.63828 0.00000 0.00003 -0.00000 0.00003 2.63831 R5 2.49131 0.00003 -0.00002 0.00003 0.00001 2.49132 R6 2.04651 -0.00002 0.00001 -0.00006 -0.00005 2.04646 R7 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R8 2.04542 -0.00001 -0.00000 -0.00001 -0.00001 2.04541 R9 2.05378 -0.00000 -0.00000 -0.00000 -0.00001 2.05378 R10 2.06287 -0.00000 -0.00000 -0.00000 -0.00001 2.06286 R11 2.06252 0.00000 -0.00000 0.00002 0.00001 2.06253 A1 1.92793 -0.00002 -0.00002 -0.00003 -0.00005 1.92788 A2 2.15213 0.00003 0.00002 0.00009 0.00012 2.15224 A3 2.20312 -0.00001 -0.00000 -0.00006 -0.00007 2.20305 A4 2.04191 0.00012 0.00006 0.00048 0.00054 2.04245 A5 2.11943 0.00004 0.00009 0.00009 0.00017 2.11960 A6 1.99308 -0.00012 -0.00006 -0.00067 -0.00074 1.99234 A7 2.17066 0.00006 -0.00001 0.00058 0.00056 2.17121 A8 2.09235 -0.00001 0.00001 -0.00001 -0.00001 2.09234 A9 2.12179 0.00001 0.00000 0.00002 0.00003 2.12181 A10 2.06896 -0.00000 -0.00001 -0.00001 -0.00002 2.06894 A11 1.90971 -0.00000 0.00000 -0.00002 -0.00002 1.90969 A12 1.91752 0.00001 0.00000 0.00006 0.00006 1.91759 A13 1.91982 -0.00001 -0.00000 -0.00004 -0.00004 1.91978 A14 1.91985 0.00000 0.00000 0.00004 0.00004 1.91989 A15 1.92210 0.00000 -0.00000 -0.00003 -0.00004 1.92206 A16 1.87464 -0.00000 -0.00000 -0.00000 -0.00000 1.87464 D1 3.13468 -0.00000 -0.00006 0.00015 0.00009 3.13477 D2 -0.01026 0.00001 -0.00007 0.00026 0.00019 -0.01006 D3 3.12318 0.00000 -0.00001 0.00069 0.00067 3.12385 D4 -1.05058 0.00001 -0.00001 0.00076 0.00075 -1.04983 D5 1.00953 0.00001 -0.00001 0.00077 0.00076 1.01029 D6 -0.01494 -0.00000 -0.00001 0.00057 0.00056 -0.01438 D7 2.09448 0.00000 -0.00000 0.00064 0.00064 2.09512 D8 -2.12859 0.00000 -0.00000 0.00065 0.00065 -2.12794 D9 -1.88496 -0.00374 0.00000 0.00000 -0.00000 -1.88496 D10 1.26352 -0.00204 0.00108 -0.00013 0.00094 1.26446 D11 -3.09074 0.00094 0.00052 -0.00024 0.00028 -3.09047 D12 0.03591 0.00094 0.00057 -0.00012 0.00045 0.03636 D13 0.04324 -0.00095 -0.00067 -0.00010 -0.00077 0.04247 D14 -3.11329 -0.00094 -0.00062 0.00002 -0.00060 -3.11388 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-1.431097D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.368 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3961 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3183 -DE/DX = 0.0 ! ! R6 R(3,12) 1.083 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0813 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0824 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.4623 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.3079 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2295 -DE/DX = 0.0 ! ! A4 A(1,2,3) 116.9927 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 121.4344 -DE/DX = 0.0 ! ! A6 A(2,3,12) 114.1949 -DE/DX = -0.0001 ! ! A7 A(4,3,12) 124.3694 -DE/DX = 0.0001 ! ! A8 A(3,4,5) 119.8827 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.5694 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5425 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4185 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8659 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9976 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.9993 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1283 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.409 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.6042 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.5876 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.9451 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -60.194 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 57.842 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.8563 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.0046 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -121.9593 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -108.0 -DE/DX = -0.0037 ! ! D10 D(1,2,3,12) 72.3943 -DE/DX = -0.002 ! ! D11 D(2,3,4,5) -177.0865 -DE/DX = 0.0009 ! ! D12 D(2,3,4,6) 2.0576 -DE/DX = 0.0009 ! ! D13 D(12,3,4,5) 2.4777 -DE/DX = -0.0009 ! ! D14 D(12,3,4,6) -178.3781 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03022290 RMS(Int)= 0.00975036 Iteration 2 RMS(Cart)= 0.00055978 RMS(Int)= 0.00974235 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00974235 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974235 Iteration 1 RMS(Cart)= 0.01077796 RMS(Int)= 0.00345633 Iteration 2 RMS(Cart)= 0.00383216 RMS(Int)= 0.00383123 Iteration 3 RMS(Cart)= 0.00136027 RMS(Int)= 0.00411853 Iteration 4 RMS(Cart)= 0.00048255 RMS(Int)= 0.00423530 Iteration 5 RMS(Cart)= 0.00017115 RMS(Int)= 0.00427838 Iteration 6 RMS(Cart)= 0.00006070 RMS(Int)= 0.00429386 Iteration 7 RMS(Cart)= 0.00002153 RMS(Int)= 0.00429938 Iteration 8 RMS(Cart)= 0.00000763 RMS(Int)= 0.00430133 Iteration 9 RMS(Cart)= 0.00000271 RMS(Int)= 0.00430203 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00430227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329810 -0.482958 0.222967 2 8 0 0.751312 0.354593 0.188462 3 6 0 1.903536 -0.069261 0.853244 4 6 0 2.229410 0.409477 2.037701 5 1 0 3.139843 0.080775 2.519766 6 1 0 1.611900 1.141080 2.542786 7 6 0 -1.485429 0.119503 -0.526803 8 1 0 -2.327993 -0.566657 -0.504000 9 1 0 -1.766657 1.071445 -0.072429 10 1 0 -1.195006 0.323482 -1.558995 11 8 0 -0.322676 -1.545886 0.780054 12 1 0 2.461375 -0.835592 0.329468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368031 0.000000 3 C 2.357166 1.396140 0.000000 4 C 3.261795 2.368010 1.318455 0.000000 5 H 4.198996 3.348885 2.080447 1.081350 0.000000 6 H 3.433554 2.627168 2.098697 1.082438 1.859943 7 C 1.503519 2.360061 3.664048 4.523362 5.538612 8 H 2.127962 3.287906 4.471616 5.308767 6.281684 9 H 2.137278 2.630990 3.953277 4.567210 5.636900 10 H 2.138760 2.615861 3.946404 4.966914 5.957021 11 O 1.200089 2.261693 2.672414 3.452284 4.202578 12 H 2.815388 2.088238 1.082954 2.126515 2.469301 6 7 8 9 10 6 H 0.000000 7 C 4.478777 0.000000 8 H 5.265171 1.086853 0.000000 9 H 4.273037 1.091667 1.784581 0.000000 10 H 5.037041 1.091500 1.785783 1.759577 0.000000 11 O 3.750946 2.415242 2.574681 3.108413 3.118757 12 H 3.086683 4.150021 4.868783 4.655595 4.275379 11 12 11 O 0.000000 12 H 2.908348 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6128772 2.3641265 2.0500421 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7410394397 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.58D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.008373 0.005652 -0.000309 Rot= 0.999968 0.007034 -0.001148 0.003657 Ang= 0.92 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568889261 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000648179 -0.001539352 -0.001706384 2 8 0.000148856 0.003106811 0.001069451 3 6 -0.003656641 -0.005329179 0.003481357 4 6 0.002224271 0.002294380 -0.001685468 5 1 0.000193182 0.000256191 -0.000066140 6 1 0.000017386 -0.000058722 -0.000007159 7 6 -0.000020861 0.000074422 -0.000006868 8 1 0.000023615 0.000014192 -0.000001979 9 1 0.000010738 -0.000016699 -0.000029576 10 1 -0.000011182 -0.000018267 0.000042486 11 8 -0.000252445 0.000239213 -0.000289206 12 1 0.000674903 0.000977011 -0.000800515 ------------------------------------------------------------------- Cartesian Forces: Max 0.005329179 RMS 0.001544164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004413429 RMS 0.000956793 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00600 0.01568 0.02261 0.03346 0.04290 Eigenvalues --- 0.04887 0.07289 0.07453 0.10346 0.13398 Eigenvalues --- 0.14249 0.15283 0.15914 0.16528 0.19761 Eigenvalues --- 0.21678 0.22941 0.27333 0.32890 0.34535 Eigenvalues --- 0.34655 0.34967 0.35391 0.35641 0.35925 Eigenvalues --- 0.36378 0.52172 0.63193 0.974171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.66132372D-04 EMin= 5.99823596D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01589864 RMS(Int)= 0.00029774 Iteration 2 RMS(Cart)= 0.00028485 RMS(Int)= 0.00011322 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011322 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58520 0.00040 0.00000 0.00105 0.00105 2.58626 R2 2.84124 0.00002 0.00000 0.00033 0.00033 2.84157 R3 2.26784 -0.00035 0.00000 -0.00077 -0.00077 2.26707 R4 2.63832 0.00055 0.00000 0.00088 0.00088 2.63921 R5 2.49152 -0.00007 0.00000 -0.00063 -0.00063 2.49089 R6 2.04649 0.00004 0.00000 0.00039 0.00039 2.04687 R7 2.04346 0.00006 0.00000 0.00007 0.00007 2.04353 R8 2.04551 -0.00005 0.00000 -0.00006 -0.00006 2.04545 R9 2.05385 -0.00003 0.00000 -0.00007 -0.00007 2.05378 R10 2.06295 -0.00003 0.00000 -0.00012 -0.00012 2.06283 R11 2.06264 -0.00005 0.00000 -0.00012 -0.00012 2.06251 A1 1.92785 -0.00029 0.00000 -0.00141 -0.00141 1.92644 A2 2.15228 0.00047 0.00000 0.00160 0.00160 2.15389 A3 2.20305 -0.00017 0.00000 -0.00019 -0.00019 2.20286 A4 2.04242 0.00094 0.00000 0.00456 0.00456 2.04698 A5 2.11942 0.00093 0.00000 0.00510 0.00468 2.12410 A6 1.99287 -0.00064 0.00000 -0.00281 -0.00323 1.98964 A7 2.17017 -0.00017 0.00000 -0.00038 -0.00080 2.16938 A8 2.09233 0.00008 0.00000 0.00007 0.00007 2.09240 A9 2.12188 -0.00004 0.00000 0.00045 0.00045 2.12232 A10 2.06888 -0.00005 0.00000 -0.00047 -0.00047 2.06841 A11 1.90966 -0.00000 0.00000 0.00005 0.00005 1.90971 A12 1.91756 0.00002 0.00000 0.00017 0.00017 1.91773 A13 1.91979 -0.00001 0.00000 -0.00017 -0.00017 1.91963 A14 1.91992 0.00000 0.00000 0.00016 0.00016 1.92009 A15 1.92207 -0.00000 0.00000 -0.00015 -0.00015 1.92193 A16 1.87464 -0.00001 0.00000 -0.00007 -0.00007 1.87456 D1 3.13477 -0.00006 0.00000 -0.00172 -0.00172 3.13306 D2 -0.01006 -0.00007 0.00000 -0.00218 -0.00218 -0.01225 D3 3.12385 -0.00001 0.00000 0.00045 0.00045 3.12431 D4 -1.04983 0.00001 0.00000 0.00079 0.00079 -1.04903 D5 1.01029 0.00000 0.00000 0.00071 0.00071 1.01100 D6 -0.01438 0.00000 0.00000 0.00093 0.00093 -0.01345 D7 2.09512 0.00002 0.00000 0.00127 0.00127 2.09640 D8 -2.12794 0.00002 0.00000 0.00119 0.00119 -2.12675 D9 -1.78024 -0.00441 0.00000 0.00000 0.00000 -1.78024 D10 1.32204 -0.00107 0.00000 0.05157 0.05154 1.37359 D11 -3.11651 0.00212 0.00000 0.02410 0.02411 -3.09240 D12 0.01032 0.00187 0.00000 0.02758 0.02759 0.03791 D13 0.06852 -0.00156 0.00000 -0.03284 -0.03285 0.03567 D14 -3.08784 -0.00182 0.00000 -0.02936 -0.02937 -3.11720 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.040752 0.001800 NO RMS Displacement 0.015860 0.001200 NO Predicted change in Energy=-8.367628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337498 -0.486874 0.227149 2 8 0 0.749779 0.343467 0.189756 3 6 0 1.900389 -0.077821 0.859926 4 6 0 2.231244 0.406985 2.040158 5 1 0 3.152317 0.093848 2.512357 6 1 0 1.606005 1.126158 2.553450 7 6 0 -1.486343 0.120431 -0.529440 8 1 0 -2.334547 -0.558617 -0.504666 9 1 0 -1.760845 1.077550 -0.082036 10 1 0 -1.191529 0.315344 -1.562069 11 8 0 -0.340426 -1.546445 0.789769 12 1 0 2.481257 -0.814027 0.317868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368589 0.000000 3 C 2.361327 1.396608 0.000000 4 C 3.268703 2.371236 1.318124 0.000000 5 H 4.211677 3.350967 2.080223 1.081389 0.000000 6 H 3.433766 2.633017 2.098631 1.082405 1.859686 7 C 1.503693 2.359498 3.666005 4.528289 5.547108 8 H 2.128123 3.287711 4.475260 5.315540 6.295540 9 H 2.137506 2.629825 3.953075 4.570573 5.642491 10 H 2.138744 2.615026 3.947226 4.969891 5.959783 11 O 1.199684 2.262815 2.680117 3.463069 4.225769 12 H 2.839126 2.086677 1.083159 2.125949 2.467862 6 7 8 9 10 6 H 0.000000 7 C 4.480883 0.000000 8 H 5.264836 1.086816 0.000000 9 H 4.275959 1.091604 1.784599 0.000000 10 H 5.041935 1.091435 1.785608 1.759425 0.000000 11 O 3.747261 2.414935 2.574468 3.108534 3.117977 12 H 3.086780 4.163291 4.892215 4.661911 4.277733 11 12 11 O 0.000000 12 H 2.953138 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6118079 2.3563483 2.0445073 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5881936659 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.005251 -0.008057 0.003096 Rot= 0.999995 0.002385 0.000387 0.002146 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568973954 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708553 -0.001027808 -0.001930454 2 8 -0.000358902 0.002311343 0.002184041 3 6 -0.001576285 -0.003149791 0.000872521 4 6 0.001296314 0.001833722 -0.001063463 5 1 0.000007677 0.000001848 0.000000480 6 1 0.000006223 -0.000009126 -0.000000064 7 6 -0.000010550 0.000015056 0.000012513 8 1 0.000002421 -0.000000535 0.000001943 9 1 0.000003097 0.000001597 -0.000006851 10 1 0.000000954 -0.000008963 -0.000003883 11 8 -0.000008917 -0.000006427 0.000004932 12 1 -0.000070584 0.000039085 -0.000071714 ------------------------------------------------------------------- Cartesian Forces: Max 0.003149791 RMS 0.000984321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003380903 RMS 0.000658231 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.47D-05 DEPred=-8.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 4.2437D-01 2.3269D-01 Trust test= 1.01D+00 RLast= 7.76D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.01567 0.02258 0.03343 0.04277 Eigenvalues --- 0.04888 0.07287 0.07454 0.10344 0.13395 Eigenvalues --- 0.14251 0.15270 0.15911 0.16528 0.19720 Eigenvalues --- 0.21534 0.22929 0.27339 0.32888 0.34535 Eigenvalues --- 0.34655 0.34969 0.35392 0.35641 0.35925 Eigenvalues --- 0.36372 0.52161 0.63192 0.974221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.25250062D-07 EMin= 5.99548597D-03 Quartic linear search produced a step of 0.02305. Iteration 1 RMS(Cart)= 0.00087602 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58626 0.00002 0.00002 -0.00009 -0.00007 2.58619 R2 2.84157 0.00000 0.00001 0.00000 0.00001 2.84158 R3 2.26707 0.00001 -0.00002 0.00004 0.00002 2.26710 R4 2.63921 -0.00002 0.00002 -0.00003 -0.00001 2.63919 R5 2.49089 0.00005 -0.00001 0.00004 0.00003 2.49092 R6 2.04687 -0.00003 0.00001 -0.00007 -0.00006 2.04681 R7 2.04353 0.00001 0.00000 0.00000 0.00000 2.04353 R8 2.04545 -0.00001 -0.00000 -0.00001 -0.00001 2.04544 R9 2.05378 -0.00000 -0.00000 -0.00000 -0.00001 2.05378 R10 2.06283 -0.00000 -0.00000 -0.00000 -0.00001 2.06283 R11 2.06251 0.00000 -0.00000 0.00002 0.00001 2.06253 A1 1.92644 -0.00001 -0.00003 0.00002 -0.00001 1.92642 A2 2.15389 0.00001 0.00004 0.00002 0.00006 2.15395 A3 2.20286 -0.00001 -0.00000 -0.00004 -0.00005 2.20281 A4 2.04698 0.00011 0.00011 0.00041 0.00051 2.04749 A5 2.12410 0.00006 0.00011 0.00015 0.00025 2.12435 A6 1.98964 -0.00013 -0.00007 -0.00072 -0.00080 1.98883 A7 2.16938 0.00005 -0.00002 0.00057 0.00054 2.16992 A8 2.09240 -0.00000 0.00000 -0.00002 -0.00001 2.09239 A9 2.12232 0.00001 0.00001 0.00002 0.00003 2.12235 A10 2.06841 -0.00000 -0.00001 -0.00000 -0.00001 2.06840 A11 1.90971 -0.00000 0.00000 -0.00003 -0.00003 1.90968 A12 1.91773 0.00001 0.00000 0.00006 0.00007 1.91780 A13 1.91963 -0.00001 -0.00000 -0.00004 -0.00004 1.91958 A14 1.92009 0.00000 0.00000 0.00004 0.00004 1.92013 A15 1.92193 0.00000 -0.00000 -0.00003 -0.00004 1.92189 A16 1.87456 0.00000 -0.00000 0.00000 0.00000 1.87457 D1 3.13306 0.00000 -0.00004 0.00043 0.00039 3.13345 D2 -0.01225 0.00001 -0.00005 0.00055 0.00050 -0.01175 D3 3.12431 0.00001 0.00001 0.00090 0.00091 3.12522 D4 -1.04903 0.00001 0.00002 0.00097 0.00099 -1.04805 D5 1.01100 0.00001 0.00002 0.00099 0.00101 1.01201 D6 -0.01345 -0.00000 0.00002 0.00078 0.00080 -0.01264 D7 2.09640 0.00000 0.00003 0.00085 0.00088 2.09728 D8 -2.12675 0.00000 0.00003 0.00087 0.00090 -2.12585 D9 -1.78024 -0.00338 0.00000 0.00000 -0.00000 -1.78024 D10 1.37359 -0.00184 0.00119 -0.00020 0.00099 1.37457 D11 -3.09240 0.00086 0.00056 -0.00013 0.00042 -3.09198 D12 0.03791 0.00086 0.00064 -0.00007 0.00057 0.03848 D13 0.03567 -0.00085 -0.00076 0.00008 -0.00068 0.03499 D14 -3.11720 -0.00085 -0.00068 0.00014 -0.00054 -3.11774 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002177 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-1.593908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337797 -0.486995 0.227322 2 8 0 0.749514 0.343256 0.190265 3 6 0 1.900366 -0.077708 0.860209 4 6 0 2.231494 0.406877 2.040472 5 1 0 3.152995 0.094131 2.512102 6 1 0 1.606016 1.125370 2.554409 7 6 0 -1.486353 0.120383 -0.529660 8 1 0 -2.334896 -0.558217 -0.504353 9 1 0 -1.760331 1.078009 -0.083028 10 1 0 -1.191460 0.314299 -1.562462 11 8 0 -0.341075 -1.546529 0.790035 12 1 0 2.481331 -0.812875 0.316912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368553 0.000000 3 C 2.361659 1.396601 0.000000 4 C 3.269217 2.371409 1.318139 0.000000 5 H 4.212310 3.351076 2.080230 1.081391 0.000000 6 H 3.434161 2.633339 2.098654 1.082398 1.859674 7 C 1.503699 2.359464 3.666175 4.528803 5.547662 8 H 2.128103 3.287664 4.475529 5.315963 6.296150 9 H 2.137559 2.629425 3.952984 4.571033 5.643004 10 H 2.138723 2.615391 3.947454 4.970546 5.960271 11 O 1.199696 2.262830 2.680749 3.463741 4.226796 12 H 2.839315 2.086113 1.083127 2.126235 2.468330 6 7 8 9 10 6 H 0.000000 7 C 4.481543 0.000000 8 H 5.265099 1.086813 0.000000 9 H 4.276752 1.091600 1.784621 0.000000 10 H 5.043048 1.091441 1.785588 1.759429 0.000000 11 O 3.747429 2.414923 2.574398 3.108815 3.117704 12 H 3.086967 4.162953 4.892379 4.661233 4.276910 11 12 11 O 0.000000 12 H 2.954330 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6125704 2.3558343 2.0440849 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5798693450 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000208 -0.000138 0.000278 Rot= 1.000000 0.000037 0.000020 0.000039 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568974140 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000709745 -0.001046090 -0.001883749 2 8 -0.000390678 0.002379549 0.002197335 3 6 -0.001595305 -0.003132074 0.000791230 4 6 0.001279338 0.001795113 -0.001084087 5 1 0.000005200 -0.000000489 -0.000001596 6 1 0.000001434 -0.000006752 -0.000002941 7 6 -0.000006467 0.000014129 0.000008061 8 1 0.000000493 -0.000001350 0.000000025 9 1 0.000005081 0.000000053 -0.000006440 10 1 -0.000000308 -0.000008779 -0.000003147 11 8 0.000004698 0.000004258 -0.000006883 12 1 -0.000013232 0.000002431 -0.000007809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132074 RMS 0.000983276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356276 RMS 0.000652698 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 44 out of 61 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 DE= -1.87D-07 DEPred=-1.59D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.00D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00495 0.01550 0.02384 0.03319 0.04257 Eigenvalues --- 0.04897 0.07266 0.07431 0.10266 0.13391 Eigenvalues --- 0.14346 0.15008 0.15881 0.16506 0.19166 Eigenvalues --- 0.22254 0.22996 0.27341 0.32865 0.34532 Eigenvalues --- 0.34664 0.34891 0.35391 0.35661 0.35924 Eigenvalues --- 0.36180 0.52197 0.63182 0.974991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.29386814D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78720 -0.78720 Iteration 1 RMS(Cart)= 0.00066746 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58619 0.00001 -0.00005 0.00006 0.00001 2.58620 R2 2.84158 0.00000 0.00001 -0.00003 -0.00002 2.84156 R3 2.26710 -0.00001 0.00002 -0.00001 0.00000 2.26710 R4 2.63919 -0.00001 -0.00001 -0.00002 -0.00003 2.63917 R5 2.49092 0.00001 0.00002 -0.00002 -0.00000 2.49092 R6 2.04681 -0.00000 -0.00005 0.00004 -0.00001 2.04680 R7 2.04353 0.00000 0.00000 0.00000 0.00001 2.04354 R8 2.04544 -0.00001 -0.00001 -0.00000 -0.00001 2.04542 R9 2.05378 0.00000 -0.00000 0.00000 -0.00000 2.05378 R10 2.06283 -0.00000 -0.00001 -0.00001 -0.00001 2.06281 R11 2.06253 0.00000 0.00001 0.00000 0.00001 2.06254 A1 1.92642 -0.00000 -0.00001 0.00001 -0.00000 1.92642 A2 2.15395 -0.00000 0.00005 -0.00004 0.00000 2.15395 A3 2.20281 0.00000 -0.00004 0.00004 0.00000 2.20281 A4 2.04749 0.00001 0.00040 -0.00030 0.00011 2.04760 A5 2.12435 -0.00000 0.00020 -0.00013 0.00006 2.12442 A6 1.98883 -0.00001 -0.00063 0.00044 -0.00019 1.98864 A7 2.16992 -0.00001 0.00043 -0.00030 0.00013 2.17004 A8 2.09239 -0.00000 -0.00001 -0.00002 -0.00003 2.09235 A9 2.12235 -0.00000 0.00002 -0.00001 0.00001 2.12236 A10 2.06840 0.00000 -0.00001 0.00004 0.00002 2.06842 A11 1.90968 -0.00000 -0.00002 0.00000 -0.00002 1.90965 A12 1.91780 0.00000 0.00005 0.00003 0.00008 1.91789 A13 1.91958 -0.00000 -0.00003 -0.00002 -0.00005 1.91953 A14 1.92013 0.00000 0.00003 0.00003 0.00007 1.92020 A15 1.92189 -0.00000 -0.00003 -0.00003 -0.00006 1.92183 A16 1.87457 0.00000 0.00000 -0.00001 -0.00001 1.87455 D1 3.13345 0.00000 0.00031 0.00021 0.00052 3.13396 D2 -0.01175 0.00000 0.00039 0.00010 0.00049 -0.01126 D3 3.12522 0.00000 0.00072 0.00027 0.00099 3.12621 D4 -1.04805 0.00001 0.00078 0.00033 0.00111 -1.04694 D5 1.01201 0.00001 0.00079 0.00032 0.00111 1.01312 D6 -0.01264 0.00000 0.00063 0.00039 0.00102 -0.01162 D7 2.09728 0.00001 0.00069 0.00044 0.00114 2.09841 D8 -2.12585 0.00001 0.00071 0.00043 0.00114 -2.12472 D9 -1.78024 -0.00336 -0.00000 0.00000 -0.00000 -1.78024 D10 1.37457 -0.00185 0.00078 -0.00062 0.00016 1.37473 D11 -3.09198 0.00084 0.00033 -0.00022 0.00011 -3.09187 D12 0.03848 0.00084 0.00045 -0.00032 0.00013 0.03860 D13 0.03499 -0.00083 -0.00054 0.00047 -0.00007 0.03492 D14 -3.11774 -0.00083 -0.00042 0.00037 -0.00006 -3.11779 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002001 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-2.656430D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337897 -0.486903 0.227448 2 8 0 0.749300 0.343517 0.190652 3 6 0 1.900325 -0.077448 0.860267 4 6 0 2.231574 0.406696 2.040677 5 1 0 3.153283 0.093985 2.511929 6 1 0 1.606002 1.124754 2.555091 7 6 0 -1.486364 0.120318 -0.529780 8 1 0 -2.335126 -0.557981 -0.503813 9 1 0 -1.759916 1.078429 -0.083942 10 1 0 -1.191564 0.313240 -1.562801 11 8 0 -0.341137 -1.546463 0.790115 12 1 0 2.481324 -0.812143 0.316379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368557 0.000000 3 C 2.361726 1.396586 0.000000 4 C 3.269327 2.371438 1.318139 0.000000 5 H 4.212437 3.351079 2.080212 1.081395 0.000000 6 H 3.434255 2.633409 2.098653 1.082390 1.859685 7 C 1.503691 2.359456 3.666197 4.529053 5.547884 8 H 2.128078 3.287653 4.475564 5.315993 6.296221 9 H 2.137606 2.629003 3.952839 4.571347 5.643332 10 H 2.138683 2.615811 3.947616 4.971082 5.960637 11 O 1.199697 2.262837 2.680872 3.463751 4.226900 12 H 2.839313 2.085968 1.083120 2.126298 2.468407 6 7 8 9 10 6 H 0.000000 7 C 4.481969 0.000000 8 H 5.265072 1.086812 0.000000 9 H 4.277387 1.091594 1.784656 0.000000 10 H 5.044003 1.091448 1.785557 1.759421 0.000000 11 O 3.747251 2.414918 2.574362 3.109174 3.117360 12 H 3.087003 4.162693 4.892392 4.660754 4.276436 11 12 11 O 0.000000 12 H 2.954646 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6134688 2.3557128 2.0439601 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5785523679 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000092 0.000155 0.000201 Rot= 1.000000 -0.000028 0.000005 -0.000014 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568974180 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000718529 -0.001045214 -0.001870923 2 8 -0.000405878 0.002389144 0.002191726 3 6 -0.001600819 -0.003131081 0.000775981 4 6 0.001284488 0.001784370 -0.001087597 5 1 0.000001508 0.000000653 0.000000184 6 1 -0.000000418 -0.000003514 -0.000001619 7 6 -0.000010320 0.000014179 0.000005984 8 1 -0.000001171 -0.000000036 -0.000000615 9 1 0.000004876 -0.000000233 -0.000004875 10 1 0.000000484 -0.000009577 -0.000002389 11 8 0.000006823 0.000005551 -0.000011937 12 1 0.000001899 -0.000004242 0.000006080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131081 RMS 0.000982789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003351950 RMS 0.000651869 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 44 out of 61 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 DE= -3.96D-08 DEPred=-2.66D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 2.78D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00145 0.01765 0.02303 0.03306 0.04314 Eigenvalues --- 0.04900 0.07146 0.07411 0.10449 0.13409 Eigenvalues --- 0.14582 0.15731 0.15932 0.16474 0.19928 Eigenvalues --- 0.22744 0.26446 0.29502 0.33751 0.34525 Eigenvalues --- 0.34632 0.34822 0.35361 0.35645 0.35921 Eigenvalues --- 0.37826 0.52158 0.63301 0.978071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.98806278D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 Iteration 1 RMS(Cart)= 0.00148812 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58620 0.00001 0.00001 -0.00001 0.00001 2.58620 R2 2.84156 0.00001 -0.00003 0.00003 -0.00000 2.84156 R3 2.26710 -0.00001 0.00001 -0.00001 -0.00000 2.26710 R4 2.63917 0.00000 -0.00006 0.00002 -0.00004 2.63913 R5 2.49092 0.00000 -0.00000 0.00001 0.00001 2.49093 R6 2.04680 0.00000 -0.00003 0.00001 -0.00001 2.04679 R7 2.04354 0.00000 0.00002 -0.00000 0.00001 2.04355 R8 2.04542 -0.00000 -0.00003 0.00001 -0.00002 2.04540 R9 2.05378 0.00000 -0.00000 0.00000 0.00000 2.05378 R10 2.06281 -0.00000 -0.00003 -0.00001 -0.00004 2.06278 R11 2.06254 0.00000 0.00003 0.00000 0.00003 2.06257 A1 1.92642 -0.00000 -0.00001 0.00000 -0.00001 1.92641 A2 2.15395 -0.00000 0.00001 -0.00001 0.00000 2.15395 A3 2.20281 0.00000 0.00000 0.00000 0.00001 2.20281 A4 2.04760 -0.00001 0.00021 -0.00007 0.00015 2.04774 A5 2.12442 -0.00001 0.00013 -0.00002 0.00011 2.12453 A6 1.98864 0.00002 -0.00038 0.00011 -0.00027 1.98837 A7 2.17004 -0.00002 0.00025 -0.00009 0.00016 2.17020 A8 2.09235 0.00000 -0.00007 0.00002 -0.00005 2.09230 A9 2.12236 -0.00000 0.00002 -0.00003 -0.00001 2.12236 A10 2.06842 0.00000 0.00005 0.00001 0.00006 2.06848 A11 1.90965 0.00000 -0.00005 0.00002 -0.00003 1.90962 A12 1.91789 0.00000 0.00016 0.00003 0.00020 1.91808 A13 1.91953 -0.00001 -0.00011 -0.00007 -0.00018 1.91935 A14 1.92020 0.00000 0.00013 0.00004 0.00017 1.92037 A15 1.92183 -0.00000 -0.00011 -0.00004 -0.00016 1.92167 A16 1.87455 0.00000 -0.00003 0.00002 -0.00000 1.87455 D1 3.13396 -0.00000 0.00103 -0.00032 0.00071 3.13468 D2 -0.01126 -0.00000 0.00098 -0.00041 0.00056 -0.01070 D3 3.12621 0.00000 0.00198 0.00069 0.00267 3.12888 D4 -1.04694 0.00001 0.00221 0.00077 0.00299 -1.04395 D5 1.01312 0.00001 0.00222 0.00078 0.00300 1.01611 D6 -0.01162 0.00000 0.00204 0.00079 0.00283 -0.00880 D7 2.09841 0.00001 0.00227 0.00087 0.00314 2.10156 D8 -2.12472 0.00001 0.00228 0.00087 0.00315 -2.12156 D9 -1.78024 -0.00335 -0.00000 0.00000 -0.00000 -1.78024 D10 1.37473 -0.00185 0.00032 -0.00023 0.00010 1.37483 D11 -3.09187 0.00083 0.00023 -0.00010 0.00012 -3.09174 D12 0.03860 0.00083 0.00025 -0.00014 0.00011 0.03871 D13 0.03492 -0.00083 -0.00014 0.00015 0.00001 0.03493 D14 -3.11779 -0.00083 -0.00011 0.00011 -0.00000 -3.11780 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004719 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-4.533660D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337951 -0.486783 0.227493 2 8 0 0.748929 0.344084 0.191322 3 6 0 1.900267 -0.076868 0.860362 4 6 0 2.231604 0.406353 2.041129 5 1 0 3.153648 0.093680 2.511766 6 1 0 1.605795 1.123578 2.556392 7 6 0 -1.486410 0.120239 -0.529904 8 1 0 -2.335779 -0.557229 -0.502122 9 1 0 -1.758654 1.079526 -0.085847 10 1 0 -1.192132 0.310743 -1.563540 11 8 0 -0.340903 -1.546598 0.789682 12 1 0 2.481388 -0.810724 0.315489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368560 0.000000 3 C 2.361816 1.396565 0.000000 4 C 3.269492 2.371495 1.318142 0.000000 5 H 4.212612 3.351094 2.080188 1.081401 0.000000 6 H 3.434411 2.633512 2.098642 1.082379 1.859712 7 C 1.503689 2.359452 3.666234 4.529425 5.548206 8 H 2.128054 3.287651 4.475622 5.315787 6.296110 9 H 2.137734 2.627865 3.952248 4.571581 5.643598 10 H 2.138567 2.616939 3.948224 4.972398 5.961630 11 O 1.199697 2.262840 2.681034 3.463802 4.227052 12 H 2.839252 2.085765 1.083113 2.126383 2.468504 6 7 8 9 10 6 H 0.000000 7 C 4.482593 0.000000 8 H 5.264563 1.086813 0.000000 9 H 4.278187 1.091575 1.784748 0.000000 10 H 5.046081 1.091465 1.785472 1.759418 0.000000 11 O 3.747097 2.414919 2.574322 3.110160 3.116401 12 H 3.087043 4.162307 4.892631 4.659622 4.275884 11 12 11 O 0.000000 12 H 2.954944 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6147536 2.3555290 2.0437696 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5764848250 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000100 0.000375 0.000251 Rot= 1.000000 -0.000153 0.000013 -0.000090 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568974246 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000728565 -0.001042029 -0.001860075 2 8 -0.000426438 0.002408856 0.002189966 3 6 -0.001607997 -0.003142164 0.000755284 4 6 0.001288595 0.001772183 -0.001100029 5 1 -0.000004552 0.000002768 0.000003280 6 1 -0.000002290 0.000001880 0.000002703 7 6 -0.000011207 0.000010253 0.000005705 8 1 -0.000002484 0.000001764 -0.000001353 9 1 0.000004051 -0.000000015 -0.000003220 10 1 0.000001224 -0.000008775 -0.000002001 11 8 0.000007930 0.000005380 -0.000014576 12 1 0.000024605 -0.000010101 0.000024317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003142164 RMS 0.000984595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003347760 RMS 0.000651185 Search for a local minimum. Step number 5 out of a maximum of 51 on scan point 44 out of 61 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= -6.61D-08 DEPred=-4.53D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.35D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00058 0.01797 0.02227 0.03307 0.04309 Eigenvalues --- 0.04898 0.07121 0.07414 0.10489 0.13386 Eigenvalues --- 0.14561 0.15828 0.16172 0.16465 0.20192 Eigenvalues --- 0.22830 0.26899 0.31598 0.33997 0.34561 Eigenvalues --- 0.34600 0.35140 0.35352 0.35683 0.35925 Eigenvalues --- 0.45083 0.52523 0.63844 0.979371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.26242206D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 2.69693 -1.69693 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00240904 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58620 -0.00000 0.00001 -0.00000 0.00001 2.58621 R2 2.84156 0.00001 -0.00000 0.00000 -0.00000 2.84156 R3 2.26710 -0.00001 -0.00000 0.00000 -0.00000 2.26710 R4 2.63913 0.00002 -0.00007 0.00004 -0.00003 2.63910 R5 2.49093 -0.00001 0.00001 -0.00000 0.00001 2.49093 R6 2.04679 0.00001 -0.00002 0.00001 -0.00001 2.04677 R7 2.04355 -0.00000 0.00002 -0.00001 0.00001 2.04356 R8 2.04540 0.00000 -0.00004 0.00002 -0.00002 2.04538 R9 2.05378 0.00000 0.00000 -0.00000 0.00000 2.05378 R10 2.06278 -0.00000 -0.00006 0.00000 -0.00006 2.06272 R11 2.06257 0.00000 0.00005 0.00000 0.00006 2.06262 A1 1.92641 0.00000 -0.00001 0.00001 -0.00000 1.92641 A2 2.15395 -0.00000 0.00000 -0.00001 -0.00001 2.15394 A3 2.20281 0.00000 0.00001 0.00000 0.00001 2.20282 A4 2.04774 -0.00004 0.00025 -0.00017 0.00007 2.04782 A5 2.12453 -0.00003 0.00019 -0.00014 0.00005 2.12458 A6 1.98837 0.00006 -0.00046 0.00029 -0.00017 1.98820 A7 2.17020 -0.00004 0.00027 -0.00015 0.00012 2.17033 A8 2.09230 0.00001 -0.00009 0.00005 -0.00005 2.09225 A9 2.12236 -0.00000 -0.00001 -0.00000 -0.00001 2.12235 A10 2.06848 -0.00000 0.00010 -0.00004 0.00006 2.06854 A11 1.90962 0.00001 -0.00005 0.00002 -0.00003 1.90959 A12 1.91808 0.00000 0.00033 -0.00001 0.00033 1.91841 A13 1.91935 -0.00001 -0.00030 -0.00001 -0.00031 1.91904 A14 1.92037 0.00000 0.00029 -0.00000 0.00029 1.92065 A15 1.92167 -0.00000 -0.00027 -0.00000 -0.00027 1.92140 A16 1.87455 0.00000 -0.00000 0.00000 -0.00000 1.87455 D1 3.13468 -0.00001 0.00121 -0.00025 0.00097 3.13565 D2 -0.01070 -0.00001 0.00096 -0.00027 0.00069 -0.01001 D3 3.12888 0.00000 0.00453 0.00002 0.00455 3.13343 D4 -1.04395 0.00000 0.00507 0.00002 0.00509 -1.03886 D5 1.01611 0.00000 0.00509 0.00002 0.00510 1.02122 D6 -0.00880 0.00000 0.00479 0.00004 0.00484 -0.00396 D7 2.10156 0.00001 0.00533 0.00005 0.00538 2.10693 D8 -2.12156 0.00001 0.00535 0.00004 0.00539 -2.11618 D9 -1.78024 -0.00335 -0.00000 0.00000 0.00000 -1.78024 D10 1.37483 -0.00185 0.00016 -0.00032 -0.00015 1.37468 D11 -3.09174 0.00083 0.00021 -0.00022 -0.00001 -3.09175 D12 0.03871 0.00083 0.00018 -0.00021 -0.00003 0.03868 D13 0.03493 -0.00083 0.00002 0.00014 0.00016 0.03509 D14 -3.11780 -0.00083 -0.00001 0.00014 0.00014 -3.11766 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007697 0.001800 NO RMS Displacement 0.002410 0.001200 NO Predicted change in Energy=-5.145348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337881 -0.486576 0.227430 2 8 0 0.748414 0.345106 0.192254 3 6 0 1.900215 -0.075928 0.860411 4 6 0 2.231515 0.405809 2.041798 5 1 0 3.153926 0.093092 2.511695 6 1 0 1.605326 1.121829 2.558254 7 6 0 -1.486485 0.120140 -0.529989 8 1 0 -2.336857 -0.555933 -0.499074 9 1 0 -1.756474 1.081354 -0.088805 10 1 0 -1.193272 0.306669 -1.564683 11 8 0 -0.340184 -1.546903 0.788654 12 1 0 2.481560 -0.808660 0.314277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368565 0.000000 3 C 2.361858 1.396549 0.000000 4 C 3.269569 2.371516 1.318145 0.000000 5 H 4.212672 3.351090 2.080168 1.081406 0.000000 6 H 3.434496 2.633544 2.098631 1.082369 1.859740 7 C 1.503688 2.359453 3.666251 4.529814 5.548512 8 H 2.128032 3.287659 4.475643 5.315167 6.295607 9 H 2.137946 2.625932 3.951163 4.571639 5.643694 10 H 2.138364 2.618864 3.949320 4.974505 5.963272 11 O 1.199697 2.262838 2.681102 3.463682 4.226969 12 H 2.839107 2.085632 1.083107 2.126449 2.468578 6 7 8 9 10 6 H 0.000000 7 C 4.483293 0.000000 8 H 5.263359 1.086813 0.000000 9 H 4.279048 1.091544 1.784901 0.000000 10 H 5.049282 1.091494 1.785327 1.759417 0.000000 11 O 3.746816 2.414924 2.574290 3.111840 3.114753 12 H 3.087071 4.161831 4.893113 4.657849 4.275376 11 12 11 O 0.000000 12 H 2.955043 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6163911 2.3554094 2.0436152 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5757369140 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000066 0.000684 0.000278 Rot= 1.000000 -0.000303 0.000017 -0.000185 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568974324 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736765 -0.001036134 -0.001852738 2 8 -0.000439445 0.002419345 0.002182751 3 6 -0.001622309 -0.003157009 0.000751240 4 6 0.001296361 0.001764992 -0.001110966 5 1 -0.000008532 0.000005865 0.000006164 6 1 -0.000003071 0.000005876 0.000006058 7 6 -0.000010910 0.000005584 0.000004622 8 1 -0.000003723 0.000003464 -0.000001985 9 1 0.000002581 0.000000163 -0.000001066 10 1 0.000001740 -0.000007164 -0.000000866 11 8 0.000006769 0.000004980 -0.000017161 12 1 0.000043774 -0.000009961 0.000033947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157009 RMS 0.000986812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003349160 RMS 0.000651608 Search for a local minimum. Step number 6 out of a maximum of 51 on scan point 44 out of 61 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= -7.79D-08 DEPred=-5.15D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.25D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00033 0.01801 0.02386 0.03306 0.04280 Eigenvalues --- 0.04897 0.07114 0.07417 0.10501 0.13378 Eigenvalues --- 0.14530 0.15843 0.16308 0.16462 0.20349 Eigenvalues --- 0.22822 0.26785 0.31379 0.33668 0.34552 Eigenvalues --- 0.34612 0.35168 0.35368 0.35705 0.35926 Eigenvalues --- 0.44866 0.53258 0.63878 0.977801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.30463676D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.22593 -1.22593 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286350 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58621 -0.00000 0.00001 0.00000 0.00002 2.58623 R2 2.84156 0.00001 -0.00000 0.00001 0.00001 2.84157 R3 2.26710 -0.00001 -0.00000 -0.00001 -0.00001 2.26709 R4 2.63910 0.00003 -0.00004 0.00003 -0.00001 2.63909 R5 2.49093 -0.00001 0.00001 -0.00000 0.00000 2.49094 R6 2.04677 0.00001 -0.00001 0.00002 0.00000 2.04678 R7 2.04356 -0.00001 0.00001 -0.00001 0.00000 2.04356 R8 2.04538 0.00001 -0.00002 0.00001 -0.00001 2.04537 R9 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R10 2.06272 -0.00000 -0.00007 0.00000 -0.00007 2.06265 R11 2.06262 0.00000 0.00007 -0.00000 0.00007 2.06269 A1 1.92641 0.00000 -0.00000 -0.00000 -0.00000 1.92641 A2 2.15394 -0.00000 -0.00001 -0.00000 -0.00001 2.15393 A3 2.20282 0.00000 0.00001 0.00000 0.00001 2.20284 A4 2.04782 -0.00006 0.00009 -0.00013 -0.00004 2.04778 A5 2.12458 -0.00004 0.00006 -0.00008 -0.00002 2.12456 A6 1.98820 0.00008 -0.00021 0.00024 0.00003 1.98823 A7 2.17033 -0.00006 0.00015 -0.00016 -0.00001 2.17032 A8 2.09225 0.00001 -0.00006 0.00004 -0.00001 2.09224 A9 2.12235 -0.00000 -0.00001 -0.00000 -0.00002 2.12233 A10 2.06854 -0.00001 0.00007 -0.00004 0.00003 2.06857 A11 1.90959 0.00001 -0.00004 0.00003 -0.00001 1.90959 A12 1.91841 -0.00000 0.00040 -0.00001 0.00039 1.91880 A13 1.91904 -0.00001 -0.00038 -0.00002 -0.00040 1.91864 A14 1.92065 -0.00000 0.00035 -0.00000 0.00035 1.92100 A15 1.92140 -0.00000 -0.00033 -0.00001 -0.00034 1.92106 A16 1.87455 0.00000 -0.00000 0.00001 0.00001 1.87456 D1 3.13565 -0.00001 0.00119 -0.00040 0.00078 3.13643 D2 -0.01001 -0.00001 0.00085 -0.00044 0.00040 -0.00960 D3 3.13343 0.00000 0.00558 0.00000 0.00558 3.13901 D4 -1.03886 0.00000 0.00624 0.00001 0.00625 -1.03261 D5 1.02122 0.00000 0.00626 0.00000 0.00626 1.02747 D6 -0.00396 0.00000 0.00593 0.00004 0.00597 0.00201 D7 2.10693 0.00001 0.00659 0.00005 0.00664 2.11357 D8 -2.11618 0.00000 0.00660 0.00004 0.00665 -2.10953 D9 -1.78024 -0.00335 0.00000 0.00000 0.00000 -1.78024 D10 1.37468 -0.00184 -0.00019 -0.00008 -0.00026 1.37442 D11 -3.09175 0.00083 -0.00001 -0.00008 -0.00009 -3.09184 D12 0.03868 0.00083 -0.00003 -0.00007 -0.00010 0.03858 D13 0.03509 -0.00083 0.00019 0.00001 0.00020 0.03529 D14 -3.11766 -0.00083 0.00017 0.00001 0.00018 -3.11747 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009057 0.001800 NO RMS Displacement 0.002864 0.001200 NO Predicted change in Energy=-5.599763D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337660 -0.486390 0.227182 2 8 0 0.747919 0.346286 0.193147 3 6 0 1.900181 -0.074885 0.860415 4 6 0 2.231266 0.405211 2.042531 5 1 0 3.153977 0.092431 2.511801 6 1 0 1.604599 1.119939 2.560187 7 6 0 -1.486583 0.120079 -0.529959 8 1 0 -2.338192 -0.554246 -0.495163 9 1 0 -1.753703 1.083575 -0.092113 10 1 0 -1.194865 0.301877 -1.565955 11 8 0 -0.339057 -1.547442 0.787032 12 1 0 2.481922 -0.806435 0.313118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368573 0.000000 3 C 2.361832 1.396545 0.000000 4 C 3.269530 2.371500 1.318146 0.000000 5 H 4.212606 3.351076 2.080163 1.081407 0.000000 6 H 3.434469 2.633499 2.098619 1.082366 1.859755 7 C 1.503693 2.359461 3.666241 4.530057 5.548682 8 H 2.128030 3.287676 4.475621 5.314169 6.294755 9 H 2.138204 2.623563 3.949709 4.571308 5.643408 10 H 2.138107 2.621225 3.950763 4.976969 5.965265 11 O 1.199693 2.262835 2.681043 3.463480 4.226736 12 H 2.838989 2.085647 1.083107 2.126449 2.468567 6 7 8 9 10 6 H 0.000000 7 C 4.483763 0.000000 8 H 5.261526 1.086813 0.000000 9 H 4.279510 1.091507 1.785087 0.000000 10 H 5.052848 1.091530 1.785144 1.759421 0.000000 11 O 3.746572 2.414934 2.574296 3.113899 3.112705 12 H 3.087059 4.161520 4.893917 4.655843 4.275282 11 12 11 O 0.000000 12 H 2.954930 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6176534 2.3553930 2.0435521 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5763320563 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000009 0.000810 0.000161 Rot= 1.000000 -0.000414 0.000018 -0.000254 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568974403 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739404 -0.001025789 -0.001858861 2 8 -0.000441111 0.002412905 0.002180343 3 6 -0.001627562 -0.003169098 0.000759901 4 6 0.001300603 0.001767532 -0.001114689 5 1 -0.000009677 0.000007656 0.000007408 6 1 -0.000002611 0.000007885 0.000008215 7 6 -0.000007546 0.000000205 0.000003793 8 1 -0.000003712 0.000004084 -0.000001996 9 1 0.000000623 0.000000376 0.000000692 10 1 0.000001640 -0.000004283 -0.000000052 11 8 0.000003179 0.000002698 -0.000014204 12 1 0.000046770 -0.000004172 0.000029451 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169098 RMS 0.000988216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003353837 RMS 0.000652490 Search for a local minimum. Step number 7 out of a maximum of 51 on scan point 44 out of 61 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 7 DE= -7.92D-08 DEPred=-5.60D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.53D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00027 0.01740 0.02583 0.03306 0.04276 Eigenvalues --- 0.04898 0.07113 0.07419 0.10458 0.13393 Eigenvalues --- 0.14469 0.15847 0.16211 0.16454 0.20479 Eigenvalues --- 0.22809 0.25719 0.28599 0.33128 0.34546 Eigenvalues --- 0.34618 0.35060 0.35371 0.35726 0.35928 Eigenvalues --- 0.38488 0.52742 0.63374 0.974211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-9.35542035D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.70491 -0.70491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00198781 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58623 -0.00001 0.00001 0.00000 0.00001 2.58624 R2 2.84157 0.00001 0.00001 0.00001 0.00001 2.84158 R3 2.26709 -0.00001 -0.00000 -0.00001 -0.00001 2.26708 R4 2.63909 0.00003 -0.00001 0.00004 0.00003 2.63912 R5 2.49094 -0.00001 0.00000 -0.00001 -0.00000 2.49093 R6 2.04678 0.00001 0.00000 0.00001 0.00002 2.04679 R7 2.04356 -0.00001 0.00000 -0.00001 -0.00001 2.04356 R8 2.04537 0.00001 -0.00001 0.00002 0.00001 2.04539 R9 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R10 2.06265 0.00000 -0.00005 0.00000 -0.00005 2.06260 R11 2.06269 -0.00000 0.00005 -0.00000 0.00005 2.06274 A1 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92640 A2 2.15393 0.00000 -0.00001 0.00000 -0.00001 2.15393 A3 2.20284 -0.00000 0.00001 -0.00000 0.00001 2.20285 A4 2.04778 -0.00005 -0.00003 -0.00010 -0.00013 2.04764 A5 2.12456 -0.00004 -0.00001 -0.00007 -0.00008 2.12447 A6 1.98823 0.00008 0.00002 0.00021 0.00023 1.98846 A7 2.17032 -0.00006 -0.00000 -0.00014 -0.00015 2.17018 A8 2.09224 0.00001 -0.00001 0.00005 0.00004 2.09228 A9 2.12233 -0.00000 -0.00001 0.00000 -0.00001 2.12232 A10 2.06857 -0.00001 0.00002 -0.00005 -0.00003 2.06854 A11 1.90959 0.00001 -0.00001 0.00003 0.00002 1.90961 A12 1.91880 -0.00000 0.00028 -0.00001 0.00027 1.91907 A13 1.91864 -0.00001 -0.00028 -0.00001 -0.00029 1.91835 A14 1.92100 -0.00000 0.00024 -0.00001 0.00024 1.92124 A15 1.92106 -0.00000 -0.00024 -0.00001 -0.00025 1.92081 A16 1.87456 0.00000 0.00001 0.00001 0.00001 1.87458 D1 3.13643 -0.00001 0.00055 -0.00036 0.00019 3.13662 D2 -0.00960 -0.00001 0.00029 -0.00038 -0.00010 -0.00970 D3 3.13901 0.00000 0.00393 -0.00000 0.00393 -3.14024 D4 -1.03261 0.00000 0.00441 0.00000 0.00441 -1.02820 D5 1.02747 0.00000 0.00441 -0.00000 0.00441 1.03188 D6 0.00201 0.00000 0.00421 0.00003 0.00424 0.00625 D7 2.11357 0.00000 0.00468 0.00003 0.00471 2.11828 D8 -2.10953 0.00000 0.00469 0.00003 0.00471 -2.10482 D9 -1.78024 -0.00335 0.00000 0.00000 -0.00000 -1.78024 D10 1.37442 -0.00184 -0.00018 0.00013 -0.00005 1.37436 D11 -3.09184 0.00083 -0.00006 0.00001 -0.00005 -3.09190 D12 0.03858 0.00084 -0.00007 0.00004 -0.00004 0.03854 D13 0.03529 -0.00084 0.00014 -0.00014 0.00001 0.03530 D14 -3.11747 -0.00084 0.00013 -0.00011 0.00002 -3.11745 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006096 0.001800 NO RMS Displacement 0.001988 0.001200 NO Predicted change in Energy=-3.900068D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337408 -0.486325 0.226872 2 8 0 0.747691 0.347018 0.193555 3 6 0 1.900177 -0.074288 0.860382 4 6 0 2.230970 0.404837 2.042973 5 1 0 3.153785 0.092060 2.512033 6 1 0 1.603924 1.118776 2.561270 7 6 0 -1.486660 0.120092 -0.529827 8 1 0 -2.339166 -0.552950 -0.492249 9 1 0 -1.751650 1.085148 -0.094191 10 1 0 -1.196149 0.298651 -1.566751 11 8 0 -0.338107 -1.547957 0.785612 12 1 0 2.482396 -0.805062 0.312541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368580 0.000000 3 C 2.361758 1.396561 0.000000 4 C 3.269397 2.371456 1.318144 0.000000 5 H 4.212472 3.351064 2.080181 1.081404 0.000000 6 H 3.434318 2.633405 2.098616 1.082372 1.859742 7 C 1.503700 2.359471 3.666215 4.530027 5.548642 8 H 2.128052 3.287697 4.475573 5.313270 6.293985 9 H 2.138384 2.621895 3.948587 4.570727 5.642864 10 H 2.137921 2.622886 3.951872 4.978606 5.966664 11 O 1.199689 2.262834 2.680896 3.463309 4.226522 12 H 2.839054 2.085821 1.083116 2.126373 2.468472 6 7 8 9 10 6 H 0.000000 7 C 4.483744 0.000000 8 H 5.259905 1.086813 0.000000 9 H 4.279308 1.091481 1.785214 0.000000 10 H 5.055054 1.091555 1.785012 1.759429 0.000000 11 O 3.746453 2.414942 2.574336 3.115348 3.111239 12 H 3.087013 4.161599 4.894763 4.654618 4.275700 11 12 11 O 0.000000 12 H 2.954814 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.6178799 2.3554773 2.0436084 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5776728703 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.61D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000070 0.000518 -0.000036 Rot= 1.000000 -0.000319 0.000012 -0.000195 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568974455 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000733735 -0.001015621 -0.001875666 2 8 -0.000429108 0.002386549 0.002186902 3 6 -0.001614530 -0.003160529 0.000770093 4 6 0.001295439 0.001778255 -0.001104104 5 1 -0.000006713 0.000005822 0.000005823 6 1 -0.000000950 0.000005737 0.000006650 7 6 -0.000002933 -0.000002592 0.000002840 8 1 -0.000002278 0.000002906 -0.000001183 9 1 -0.000000666 0.000000525 0.000001128 10 1 0.000000975 -0.000001377 0.000000162 11 8 -0.000000098 -0.000000596 -0.000006586 12 1 0.000027127 0.000000921 0.000013941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160529 RMS 0.000986007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356092 RMS 0.000652744 Search for a local minimum. Step number 8 out of a maximum of 51 on scan point 44 out of 61 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 7 8 DE= -5.18D-08 DEPred=-3.90D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.08D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00029 0.01659 0.02508 0.03306 0.04277 Eigenvalues --- 0.04907 0.07115 0.07418 0.10351 0.13441 Eigenvalues --- 0.14141 0.15121 0.15885 0.16452 0.19345 Eigenvalues --- 0.20831 0.22965 0.27366 0.32924 0.34537 Eigenvalues --- 0.34616 0.34853 0.35362 0.35715 0.35927 Eigenvalues --- 0.36326 0.52344 0.63272 0.973351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-4.60113138D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.20322 -0.20322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046653 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58624 -0.00000 0.00000 -0.00000 0.00000 2.58624 R2 2.84158 0.00000 0.00000 0.00001 0.00001 2.84159 R3 2.26708 -0.00000 -0.00000 -0.00000 -0.00001 2.26708 R4 2.63912 0.00002 0.00001 0.00004 0.00004 2.63916 R5 2.49093 -0.00001 -0.00000 -0.00000 -0.00000 2.49093 R6 2.04679 0.00001 0.00000 0.00001 0.00001 2.04681 R7 2.04356 -0.00000 -0.00000 -0.00001 -0.00001 2.04355 R8 2.04539 0.00001 0.00000 0.00002 0.00002 2.04540 R9 2.05378 -0.00000 0.00000 -0.00000 -0.00000 2.05378 R10 2.06260 0.00000 -0.00001 0.00000 -0.00001 2.06259 R11 2.06274 -0.00000 0.00001 0.00000 0.00001 2.06275 A1 1.92640 -0.00000 -0.00000 -0.00000 -0.00000 1.92640 A2 2.15393 0.00000 -0.00000 0.00001 0.00001 2.15393 A3 2.20285 -0.00000 0.00000 -0.00001 -0.00000 2.20284 A4 2.04764 -0.00002 -0.00003 -0.00008 -0.00011 2.04754 A5 2.12447 -0.00002 -0.00002 -0.00006 -0.00008 2.12439 A6 1.98846 0.00004 0.00005 0.00017 0.00022 1.98868 A7 2.17018 -0.00004 -0.00003 -0.00012 -0.00014 2.17003 A8 2.09228 0.00001 0.00001 0.00005 0.00006 2.09234 A9 2.12232 -0.00000 -0.00000 0.00000 0.00000 2.12232 A10 2.06854 -0.00001 -0.00001 -0.00006 -0.00006 2.06848 A11 1.90961 0.00001 0.00000 0.00003 0.00003 1.90964 A12 1.91907 -0.00000 0.00005 -0.00001 0.00005 1.91912 A13 1.91835 -0.00000 -0.00006 -0.00001 -0.00007 1.91828 A14 1.92124 -0.00000 0.00005 -0.00001 0.00004 1.92128 A15 1.92081 -0.00000 -0.00005 -0.00001 -0.00006 1.92076 A16 1.87458 0.00000 0.00000 0.00001 0.00001 1.87459 D1 3.13662 -0.00001 0.00004 -0.00037 -0.00033 3.13629 D2 -0.00970 -0.00001 -0.00002 -0.00039 -0.00041 -0.01011 D3 -3.14024 0.00000 0.00080 -0.00001 0.00079 -3.13945 D4 -1.02820 0.00000 0.00090 -0.00001 0.00089 -1.02732 D5 1.03188 -0.00000 0.00090 -0.00001 0.00088 1.03276 D6 0.00625 0.00000 0.00086 0.00001 0.00087 0.00712 D7 2.11828 0.00000 0.00096 0.00001 0.00097 2.11925 D8 -2.10482 0.00000 0.00096 0.00001 0.00096 -2.10385 D9 -1.78024 -0.00336 -0.00000 0.00000 -0.00000 -1.78024 D10 1.37436 -0.00184 -0.00001 0.00016 0.00015 1.37451 D11 -3.09190 0.00084 -0.00001 0.00002 0.00001 -3.09189 D12 0.03854 0.00084 -0.00001 0.00005 0.00005 0.03859 D13 0.03530 -0.00084 0.00000 -0.00016 -0.00016 0.03514 D14 -3.11745 -0.00084 0.00000 -0.00012 -0.00012 -3.11757 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-1.477676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3686 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5037 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3966 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3181 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0831 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0824 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.3747 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.4108 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.2138 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.3214 -DE/DX = 0.0 ! ! A5 A(2,3,4) 121.7232 -DE/DX = 0.0 ! ! A6 A(2,3,12) 113.9303 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.3419 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.8787 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.5998 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5185 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4123 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9546 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9134 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0787 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0546 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4053 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.7152 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.5558 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.9225 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.9117 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.1225 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.3579 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.3687 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.5971 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -102.0 -DE/DX = -0.0034 ! ! D10 D(1,2,3,12) 78.7452 -DE/DX = -0.0018 ! ! D11 D(2,3,4,5) -177.1527 -DE/DX = 0.0008 ! ! D12 D(2,3,4,6) 2.2082 -DE/DX = 0.0008 ! ! D13 D(12,3,4,5) 2.0223 -DE/DX = -0.0008 ! ! D14 D(12,3,4,6) -178.6168 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03035915 RMS(Int)= 0.00975303 Iteration 2 RMS(Cart)= 0.00055490 RMS(Int)= 0.00974502 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00974502 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974502 Iteration 1 RMS(Cart)= 0.01082749 RMS(Int)= 0.00345937 Iteration 2 RMS(Cart)= 0.00385154 RMS(Int)= 0.00383470 Iteration 3 RMS(Cart)= 0.00136796 RMS(Int)= 0.00412254 Iteration 4 RMS(Cart)= 0.00048559 RMS(Int)= 0.00423961 Iteration 5 RMS(Cart)= 0.00017234 RMS(Int)= 0.00428283 Iteration 6 RMS(Cart)= 0.00006116 RMS(Int)= 0.00429837 Iteration 7 RMS(Cart)= 0.00002170 RMS(Int)= 0.00430391 Iteration 8 RMS(Cart)= 0.00000770 RMS(Int)= 0.00430588 Iteration 9 RMS(Cart)= 0.00000273 RMS(Int)= 0.00430658 Iteration 10 RMS(Cart)= 0.00000097 RMS(Int)= 0.00430683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328792 -0.468604 0.240311 2 8 0 0.762669 0.353375 0.161489 3 6 0 1.919869 -0.052070 0.830041 4 6 0 2.209172 0.382680 2.040438 5 1 0 3.124374 0.066556 2.522005 6 1 0 1.555027 1.063271 2.570115 7 6 0 -1.482549 0.118421 -0.524809 8 1 0 -2.340320 -0.544831 -0.450138 9 1 0 -1.733410 1.102175 -0.123910 10 1 0 -1.204043 0.253706 -1.571593 11 8 0 -0.331141 -1.508080 0.839360 12 1 0 2.518949 -0.766600 0.278915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368630 0.000000 3 C 2.361727 1.396589 0.000000 4 C 3.225895 2.371429 1.318243 0.000000 5 H 4.173353 3.351411 2.080300 1.081405 0.000000 6 H 3.365026 2.633109 2.098798 1.082436 1.859733 7 C 1.503716 2.359494 3.666215 4.503235 5.523541 8 H 2.128092 3.287766 4.475587 5.268882 6.250625 9 H 2.138447 2.621557 3.948259 4.554780 5.627738 10 H 2.137942 2.623254 3.952236 4.971261 5.960517 11 O 1.199740 2.262951 2.680876 3.386849 4.153475 12 H 2.863550 2.086301 1.083139 2.125975 2.468227 6 7 8 9 10 6 H 0.000000 7 C 4.438261 0.000000 8 H 5.184752 1.086853 0.000000 9 H 4.251247 1.091523 1.785327 0.000000 10 H 5.041984 1.091616 1.785063 1.759521 0.000000 11 O 3.628359 2.414995 2.574384 3.115715 3.111036 12 H 3.086612 4.176268 4.918657 4.662311 4.280896 11 12 11 O 0.000000 12 H 2.997816 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5516653 2.3825756 2.0698323 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9102104111 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.63D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.008335 0.007005 0.000341 Rot= 0.999969 0.006948 -0.001214 0.003601 Ang= 0.91 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568379988 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451902 -0.001529308 -0.001381871 2 8 0.000386904 0.002966604 0.000901682 3 6 -0.003375865 -0.005225649 0.002974997 4 6 0.002043918 0.002243087 -0.001398846 5 1 0.000157501 0.000255181 -0.000042098 6 1 0.000032016 -0.000059413 0.000006911 7 6 0.000000169 0.000045432 -0.000026574 8 1 0.000021439 0.000015074 -0.000003805 9 1 0.000011433 -0.000016606 -0.000017299 10 1 -0.000010910 -0.000006362 0.000044803 11 8 -0.000336033 0.000235234 -0.000320136 12 1 0.000617525 0.001076727 -0.000737764 ------------------------------------------------------------------- Cartesian Forces: Max 0.005225649 RMS 0.001447169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003961457 RMS 0.000893003 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00029 0.01659 0.02506 0.03306 0.04275 Eigenvalues --- 0.04907 0.07115 0.07418 0.10345 0.13440 Eigenvalues --- 0.14135 0.15125 0.15885 0.16452 0.19347 Eigenvalues --- 0.20830 0.22965 0.27366 0.32921 0.34537 Eigenvalues --- 0.34616 0.34852 0.35362 0.35715 0.35927 Eigenvalues --- 0.36326 0.52341 0.63272 0.973361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.68910302D-04 EMin= 2.85516506D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02148711 RMS(Int)= 0.00038350 Iteration 2 RMS(Cart)= 0.00037588 RMS(Int)= 0.00010675 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010675 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000432 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58634 0.00055 0.00000 0.00163 0.00163 2.58797 R2 2.84161 -0.00000 0.00000 0.00017 0.00017 2.84179 R3 2.26718 -0.00036 0.00000 -0.00090 -0.00090 2.26628 R4 2.63917 0.00045 0.00000 -0.00029 -0.00029 2.63888 R5 2.49112 -0.00002 0.00000 -0.00044 -0.00044 2.49068 R6 2.04684 0.00001 0.00000 0.00022 0.00022 2.04706 R7 2.04356 0.00004 0.00000 0.00016 0.00016 2.04372 R8 2.04551 -0.00005 0.00000 -0.00031 -0.00031 2.04519 R9 2.05385 -0.00003 0.00000 -0.00005 -0.00005 2.05380 R10 2.06268 -0.00002 0.00000 -0.00029 -0.00029 2.06239 R11 2.06286 -0.00005 0.00000 0.00001 0.00001 2.06286 A1 1.92637 -0.00037 0.00000 -0.00184 -0.00184 1.92453 A2 2.15397 0.00060 0.00000 0.00190 0.00190 2.15588 A3 2.20284 -0.00024 0.00000 -0.00007 -0.00007 2.20276 A4 2.04751 0.00122 0.00000 0.00678 0.00678 2.05429 A5 2.12426 0.00099 0.00000 0.00634 0.00595 2.13021 A6 1.98912 -0.00069 0.00000 -0.00491 -0.00530 1.98382 A7 2.16926 -0.00020 0.00000 0.00016 -0.00023 2.16903 A8 2.09233 0.00008 0.00000 -0.00084 -0.00084 2.09149 A9 2.12238 -0.00001 0.00000 0.00069 0.00068 2.12307 A10 2.06842 -0.00007 0.00000 0.00018 0.00018 2.06860 A11 1.90960 0.00000 0.00000 -0.00025 -0.00025 1.90936 A12 1.91909 0.00000 0.00000 0.00102 0.00102 1.92011 A13 1.91830 -0.00000 0.00000 -0.00083 -0.00083 1.91746 A14 1.92131 0.00000 0.00000 0.00101 0.00101 1.92232 A15 1.92076 -0.00000 0.00000 -0.00078 -0.00078 1.91999 A16 1.87459 -0.00000 0.00000 -0.00017 -0.00017 1.87442 D1 3.13629 -0.00004 0.00000 0.00575 0.00575 -3.14114 D2 -0.01011 -0.00006 0.00000 0.00462 0.00462 -0.00549 D3 -3.13945 -0.00001 0.00000 0.01204 0.01204 -3.12741 D4 -1.02731 -0.00000 0.00000 0.01378 0.01378 -1.01353 D5 1.03277 -0.00001 0.00000 0.01368 0.01368 1.04645 D6 0.00712 0.00001 0.00000 0.01320 0.01320 0.02032 D7 2.11926 0.00002 0.00000 0.01494 0.01494 2.13419 D8 -2.10385 0.00001 0.00000 0.01484 0.01484 -2.08901 D9 -1.67552 -0.00396 0.00000 0.00000 0.00000 -1.67552 D10 1.43214 -0.00082 0.00000 0.05006 0.05000 1.48214 D11 -3.11793 0.00199 0.00000 0.02393 0.02395 -3.09398 D12 0.01254 0.00176 0.00000 0.02760 0.02763 0.04017 D13 0.06119 -0.00147 0.00000 -0.03136 -0.03138 0.02981 D14 -3.09152 -0.00170 0.00000 -0.02768 -0.02771 -3.11923 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.059791 0.001800 NO RMS Displacement 0.021424 0.001200 NO Predicted change in Energy=-8.525597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338394 -0.471475 0.246359 2 8 0 0.757972 0.345495 0.168511 3 6 0 1.916121 -0.056822 0.836994 4 6 0 2.213169 0.378046 2.045216 5 1 0 3.141392 0.077799 2.511982 6 1 0 1.551770 1.040034 2.588937 7 6 0 -1.483701 0.118370 -0.529394 8 1 0 -2.349524 -0.533272 -0.446323 9 1 0 -1.722697 1.111617 -0.145421 10 1 0 -1.201655 0.232888 -1.577711 11 8 0 -0.350676 -1.507721 0.849914 12 1 0 2.536028 -0.734960 0.263158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369496 0.000000 3 C 2.367198 1.396438 0.000000 4 C 3.235436 2.375012 1.318009 0.000000 5 H 4.188515 3.353239 2.079662 1.081488 0.000000 6 H 3.368241 2.640258 2.098844 1.082270 1.859763 7 C 1.503808 2.358761 3.668310 4.512526 5.535621 8 H 2.127973 3.287367 4.479914 5.277919 6.266987 9 H 2.139151 2.615189 3.946059 4.563776 5.638256 10 H 2.137423 2.627186 3.954144 4.980732 5.967553 11 O 1.199264 2.264468 2.691402 3.399730 4.179818 12 H 2.886522 2.082744 1.083256 2.125736 2.466628 6 7 8 9 10 6 H 0.000000 7 C 4.448318 0.000000 8 H 5.187310 1.086824 0.000000 9 H 4.266611 1.091372 1.785809 0.000000 10 H 5.059030 1.091619 1.784557 1.759291 0.000000 11 O 3.624163 2.414623 2.573941 3.119946 3.106001 12 H 3.086846 4.185037 4.940917 4.659777 4.277359 11 12 11 O 0.000000 12 H 3.045407 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5628920 2.3727334 2.0612823 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7280646338 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.006890 -0.006014 0.005753 Rot= 0.999996 0.002017 0.000417 0.001968 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568468035 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708006 -0.000866612 -0.001579112 2 8 -0.000449379 0.002225729 0.001753437 3 6 -0.001415426 -0.003085228 0.000632228 4 6 0.001202438 0.001592970 -0.000934718 5 1 -0.000057408 0.000043679 0.000049463 6 1 -0.000008021 0.000045152 0.000060361 7 6 -0.000035978 -0.000022098 0.000011902 8 1 -0.000018809 0.000027358 -0.000006149 9 1 -0.000013233 0.000004896 0.000019678 10 1 0.000011306 -0.000012440 0.000003715 11 8 -0.000021783 -0.000032738 -0.000014023 12 1 0.000098288 0.000079331 0.000003219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085228 RMS 0.000894275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002909798 RMS 0.000567867 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.80D-05 DEPred=-8.53D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 4.2437D-01 2.4935D-01 Trust test= 1.03D+00 RLast= 8.31D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.01693 0.02341 0.03307 0.04265 Eigenvalues --- 0.04909 0.07112 0.07420 0.10346 0.13439 Eigenvalues --- 0.14139 0.15155 0.15884 0.16452 0.19561 Eigenvalues --- 0.20791 0.22968 0.27357 0.32954 0.34539 Eigenvalues --- 0.34616 0.34856 0.35361 0.35718 0.35927 Eigenvalues --- 0.36351 0.52259 0.63269 0.973401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.03368848D-07 EMin= 2.86501431D-04 Quartic linear search produced a step of 0.04741. Iteration 1 RMS(Cart)= 0.00288714 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58797 -0.00006 0.00008 -0.00029 -0.00022 2.58776 R2 2.84179 0.00003 0.00001 0.00015 0.00016 2.84195 R3 2.26628 0.00002 -0.00004 0.00007 0.00002 2.26630 R4 2.63888 0.00014 -0.00001 0.00036 0.00035 2.63923 R5 2.49068 0.00005 -0.00002 0.00007 0.00005 2.49073 R6 2.04706 0.00000 0.00001 -0.00002 -0.00001 2.04704 R7 2.04372 -0.00004 0.00001 -0.00009 -0.00008 2.04364 R8 2.04519 0.00006 -0.00001 0.00016 0.00014 2.04533 R9 2.05380 -0.00000 -0.00000 -0.00000 -0.00000 2.05380 R10 2.06239 0.00001 -0.00001 0.00008 0.00007 2.06246 R11 2.06286 -0.00000 0.00000 -0.00005 -0.00005 2.06281 A1 1.92453 0.00001 -0.00009 0.00014 0.00005 1.92458 A2 2.15588 0.00003 0.00009 0.00002 0.00011 2.15599 A3 2.20276 -0.00004 -0.00000 -0.00016 -0.00016 2.20260 A4 2.05429 -0.00000 0.00032 -0.00029 0.00003 2.05432 A5 2.13021 -0.00003 0.00028 -0.00032 -0.00006 2.13015 A6 1.98382 0.00008 -0.00025 0.00049 0.00022 1.98404 A7 2.16903 -0.00008 -0.00001 -0.00018 -0.00021 2.16882 A8 2.09149 0.00008 -0.00004 0.00045 0.00041 2.09190 A9 2.12307 0.00000 0.00003 0.00001 0.00004 2.12311 A10 2.06860 -0.00008 0.00001 -0.00046 -0.00045 2.06815 A11 1.90936 0.00005 -0.00001 0.00022 0.00021 1.90957 A12 1.92011 -0.00001 0.00005 -0.00045 -0.00040 1.91971 A13 1.91746 -0.00003 -0.00004 0.00021 0.00017 1.91763 A14 1.92232 -0.00002 0.00005 -0.00041 -0.00037 1.92195 A15 1.91999 -0.00000 -0.00004 0.00025 0.00022 1.92021 A16 1.87442 0.00002 -0.00001 0.00017 0.00016 1.87458 D1 -3.14114 -0.00008 0.00027 -0.00389 -0.00362 3.13843 D2 -0.00549 -0.00006 0.00022 -0.00348 -0.00326 -0.00874 D3 -3.12741 0.00001 0.00057 -0.00436 -0.00379 -3.13120 D4 -1.01353 0.00001 0.00065 -0.00502 -0.00436 -1.01790 D5 1.04645 0.00001 0.00065 -0.00495 -0.00430 1.04215 D6 0.02032 -0.00000 0.00063 -0.00479 -0.00416 0.01616 D7 2.13419 -0.00001 0.00071 -0.00544 -0.00473 2.12946 D8 -2.08901 -0.00001 0.00070 -0.00537 -0.00467 -2.09368 D9 -1.67552 -0.00291 0.00000 0.00000 0.00000 -1.67552 D10 1.48214 -0.00152 0.00237 0.00065 0.00302 1.48516 D11 -3.09398 0.00076 0.00114 -0.00032 0.00081 -3.09317 D12 0.04017 0.00076 0.00131 -0.00000 0.00131 0.04148 D13 0.02981 -0.00078 -0.00149 -0.00104 -0.00252 0.02728 D14 -3.11923 -0.00078 -0.00131 -0.00071 -0.00203 -3.12126 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.008245 0.001800 NO RMS Displacement 0.002889 0.001200 NO Predicted change in Energy=-6.301747D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338155 -0.472589 0.245516 2 8 0 0.759122 0.342844 0.166415 3 6 0 1.916375 -0.058949 0.837149 4 6 0 2.212760 0.379004 2.044447 5 1 0 3.140424 0.079923 2.512973 6 1 0 1.550994 1.042331 2.586234 7 6 0 -1.483737 0.118864 -0.528770 8 1 0 -2.349274 -0.533439 -0.447977 9 1 0 -1.723531 1.110556 -0.141192 10 1 0 -1.201527 0.237251 -1.576583 11 8 0 -0.351321 -1.508748 0.849225 12 1 0 2.537673 -0.737047 0.264785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369381 0.000000 3 C 2.367283 1.396623 0.000000 4 C 3.235511 2.375158 1.318035 0.000000 5 H 4.188931 3.353514 2.079896 1.081446 0.000000 6 H 3.367911 2.640429 2.098957 1.082345 1.859539 7 C 1.503893 2.358785 3.668530 4.511453 5.535032 8 H 2.128200 3.287473 4.480228 5.277962 6.267393 9 H 2.138963 2.616787 3.946367 4.561423 5.636032 10 H 2.137600 2.625517 3.954131 4.978887 5.966721 11 O 1.199276 2.264444 2.691562 3.400982 4.181413 12 H 2.888026 2.083047 1.083249 2.125638 2.466799 6 7 8 9 10 6 H 0.000000 7 C 4.445856 0.000000 8 H 5.186673 1.086822 0.000000 9 H 4.262162 1.091408 1.785607 0.000000 10 H 5.055054 1.091591 1.784668 1.759403 0.000000 11 O 3.625466 2.414614 2.574058 3.118436 3.107396 12 H 3.086883 4.187368 4.942847 4.662222 4.280364 11 12 11 O 0.000000 12 H 3.046864 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5569542 2.3725597 2.0615377 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7200087567 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000287 -0.001631 -0.001128 Rot= 1.000000 0.000202 0.000012 0.000155 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568468796 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608956 -0.000909900 -0.001587833 2 8 -0.000365865 0.002199565 0.001863606 3 6 -0.001315087 -0.002892521 0.000534492 4 6 0.001069301 0.001593946 -0.000891599 5 1 -0.000021593 0.000013892 0.000021298 6 1 0.000000608 0.000013363 0.000025889 7 6 0.000005790 -0.000018130 0.000014956 8 1 -0.000001916 0.000007598 -0.000000915 9 1 -0.000004853 0.000005496 0.000001242 10 1 0.000001450 0.000002531 -0.000001765 11 8 -0.000003938 -0.000024516 0.000007403 12 1 0.000027146 0.000008678 0.000013226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002892521 RMS 0.000866508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002855617 RMS 0.000555639 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 45 out of 61 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 DE= -7.61D-07 DEPred=-6.30D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.27D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00028 0.01596 0.02210 0.03307 0.04356 Eigenvalues --- 0.04890 0.07110 0.07421 0.10345 0.13069 Eigenvalues --- 0.14082 0.14807 0.15888 0.16452 0.18897 Eigenvalues --- 0.21046 0.22977 0.27363 0.32983 0.34511 Eigenvalues --- 0.34590 0.34757 0.35342 0.35621 0.35918 Eigenvalues --- 0.36246 0.52437 0.63348 0.973371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24339461D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54142 -0.54142 Iteration 1 RMS(Cart)= 0.00160112 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58776 -0.00002 -0.00012 0.00004 -0.00007 2.58768 R2 2.84195 -0.00001 0.00009 -0.00010 -0.00001 2.84194 R3 2.26630 0.00002 0.00001 0.00002 0.00004 2.26634 R4 2.63923 0.00002 0.00019 -0.00008 0.00011 2.63935 R5 2.49073 0.00000 0.00003 -0.00003 -0.00000 2.49072 R6 2.04704 0.00000 -0.00001 0.00000 -0.00001 2.04704 R7 2.04364 -0.00001 -0.00004 0.00001 -0.00004 2.04360 R8 2.04533 0.00002 0.00008 -0.00001 0.00007 2.04540 R9 2.05380 -0.00000 -0.00000 -0.00001 -0.00001 2.05378 R10 2.06246 0.00001 0.00004 0.00001 0.00005 2.06251 R11 2.06281 0.00000 -0.00003 0.00001 -0.00002 2.06279 A1 1.92458 -0.00000 0.00003 -0.00002 0.00001 1.92459 A2 2.15599 0.00001 0.00006 -0.00003 0.00004 2.15602 A3 2.20260 -0.00001 -0.00009 0.00005 -0.00004 2.20256 A4 2.05432 -0.00002 0.00002 -0.00013 -0.00011 2.05421 A5 2.13015 -0.00004 -0.00003 -0.00019 -0.00022 2.12993 A6 1.98404 0.00006 0.00012 0.00016 0.00028 1.98432 A7 2.16882 -0.00003 -0.00011 0.00005 -0.00007 2.16875 A8 2.09190 0.00003 0.00022 0.00001 0.00023 2.09213 A9 2.12311 0.00001 0.00002 0.00003 0.00006 2.12317 A10 2.06815 -0.00003 -0.00025 -0.00004 -0.00029 2.06786 A11 1.90957 0.00001 0.00011 -0.00005 0.00006 1.90963 A12 1.91971 0.00000 -0.00022 0.00004 -0.00018 1.91953 A13 1.91763 -0.00000 0.00009 0.00009 0.00018 1.91781 A14 1.92195 -0.00001 -0.00020 0.00000 -0.00020 1.92175 A15 1.92021 -0.00000 0.00012 0.00003 0.00015 1.92036 A16 1.87458 -0.00000 0.00009 -0.00010 -0.00002 1.87456 D1 3.13843 -0.00002 -0.00196 0.00063 -0.00133 3.13709 D2 -0.00874 -0.00002 -0.00176 0.00064 -0.00113 -0.00987 D3 -3.13120 0.00000 -0.00205 -0.00045 -0.00250 -3.13370 D4 -1.01790 0.00000 -0.00236 -0.00046 -0.00282 -1.02071 D5 1.04215 -0.00000 -0.00233 -0.00051 -0.00284 1.03931 D6 0.01616 -0.00000 -0.00225 -0.00046 -0.00271 0.01345 D7 2.12946 -0.00000 -0.00256 -0.00047 -0.00303 2.12643 D8 -2.09368 -0.00000 -0.00253 -0.00052 -0.00305 -2.09673 D9 -1.67552 -0.00286 0.00000 0.00000 -0.00000 -1.67552 D10 1.48516 -0.00156 0.00163 -0.00115 0.00049 1.48565 D11 -3.09317 0.00071 0.00044 -0.00049 -0.00005 -3.09321 D12 0.04148 0.00071 0.00071 -0.00050 0.00021 0.04169 D13 0.02728 -0.00072 -0.00137 0.00078 -0.00059 0.02669 D14 -3.12126 -0.00072 -0.00110 0.00077 -0.00033 -3.12159 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005009 0.001800 NO RMS Displacement 0.001601 0.001200 NO Predicted change in Energy=-5.976485D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337991 -0.472945 0.245252 2 8 0 0.759660 0.341851 0.165456 3 6 0 1.916534 -0.059846 0.837023 4 6 0 2.212565 0.379483 2.043908 5 1 0 3.139772 0.080652 2.513453 6 1 0 1.550792 1.043676 2.584694 7 6 0 -1.483677 0.119039 -0.528465 8 1 0 -2.348794 -0.534005 -0.449248 9 1 0 -1.724447 1.109730 -0.138864 10 1 0 -1.201168 0.239902 -1.575903 11 8 0 -0.351496 -1.508953 0.849251 12 1 0 2.538053 -0.738585 0.265665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369342 0.000000 3 C 2.367219 1.396682 0.000000 4 C 3.235295 2.375065 1.318034 0.000000 5 H 4.188799 3.353543 2.080016 1.081427 0.000000 6 H 3.367586 2.640296 2.099019 1.082380 1.859395 7 C 1.503888 2.358757 3.668514 4.510780 5.534529 8 H 2.128235 3.287471 4.480217 5.277905 6.267356 9 H 2.138848 2.617831 3.946772 4.560463 5.635106 10 H 2.137716 2.624418 3.953749 4.977559 5.965899 11 O 1.199295 2.264447 2.691472 3.401147 4.181550 12 H 2.888358 2.083283 1.083246 2.125597 2.466933 6 7 8 9 10 6 H 0.000000 7 C 4.444628 0.000000 8 H 5.186584 1.086816 0.000000 9 H 4.260203 1.091433 1.785500 0.000000 10 H 5.052713 1.091580 1.784749 1.759404 0.000000 11 O 3.625793 2.414600 2.574067 3.117510 3.108345 12 H 3.086913 4.188135 4.943099 4.663563 4.281424 11 12 11 O 0.000000 12 H 3.046890 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5543421 2.3727525 2.0618352 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7212848501 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000174 -0.000631 -0.000469 Rot= 1.000000 0.000132 -0.000011 0.000081 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568468860 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582754 -0.000939374 -0.001581351 2 8 -0.000326657 0.002176502 0.001878801 3 6 -0.001305416 -0.002834495 0.000539664 4 6 0.001042667 0.001602381 -0.000850540 5 1 -0.000000419 0.000002223 0.000004593 6 1 0.000002626 0.000000385 0.000002580 7 6 0.000004106 -0.000005652 0.000005315 8 1 -0.000000586 0.000000430 -0.000000446 9 1 -0.000000124 0.000001345 -0.000001373 10 1 -0.000000326 0.000001787 -0.000000423 11 8 0.000001694 -0.000003096 0.000001310 12 1 -0.000000321 -0.000002437 0.000001871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002834495 RMS 0.000858042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002850340 RMS 0.000554395 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 45 out of 61 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 DE= -6.33D-08 DEPred=-5.98D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.23D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00027 0.01518 0.02253 0.03310 0.04262 Eigenvalues --- 0.04887 0.07111 0.07411 0.10359 0.12605 Eigenvalues --- 0.14051 0.14557 0.15890 0.16454 0.18947 Eigenvalues --- 0.20904 0.23000 0.27427 0.33054 0.34506 Eigenvalues --- 0.34583 0.34775 0.35350 0.35696 0.35927 Eigenvalues --- 0.36268 0.52429 0.63449 0.972591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.35730176D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23047 -0.28392 0.05344 Iteration 1 RMS(Cart)= 0.00025623 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58768 -0.00000 -0.00001 0.00001 0.00000 2.58768 R2 2.84194 -0.00000 -0.00001 -0.00001 -0.00002 2.84192 R3 2.26634 0.00000 0.00001 -0.00000 0.00000 2.26634 R4 2.63935 -0.00001 0.00001 -0.00002 -0.00002 2.63933 R5 2.49072 -0.00000 -0.00000 0.00000 -0.00000 2.49072 R6 2.04704 0.00000 -0.00000 0.00000 0.00000 2.04704 R7 2.04360 0.00000 -0.00000 0.00001 0.00000 2.04361 R8 2.04540 -0.00000 0.00001 -0.00001 -0.00000 2.04540 R9 2.05378 0.00000 -0.00000 0.00000 0.00000 2.05378 R10 2.06251 0.00000 0.00001 -0.00000 0.00001 2.06252 R11 2.06279 0.00000 -0.00000 -0.00000 -0.00000 2.06278 A1 1.92459 0.00000 -0.00000 0.00000 0.00000 1.92459 A2 2.15602 -0.00000 0.00000 -0.00001 -0.00001 2.15601 A3 2.20256 0.00000 -0.00000 0.00001 0.00001 2.20256 A4 2.05421 -0.00000 -0.00003 0.00002 -0.00001 2.05420 A5 2.12993 -0.00001 -0.00005 0.00004 -0.00001 2.12992 A6 1.98432 0.00001 0.00005 -0.00003 0.00002 1.98434 A7 2.16875 -0.00003 -0.00000 -0.00001 -0.00001 2.16874 A8 2.09213 0.00000 0.00003 0.00000 0.00003 2.09217 A9 2.12317 0.00000 0.00001 0.00000 0.00001 2.12319 A10 2.06786 -0.00001 -0.00004 -0.00001 -0.00005 2.06781 A11 1.90963 0.00000 0.00000 0.00001 0.00002 1.90965 A12 1.91953 0.00000 -0.00002 -0.00000 -0.00002 1.91951 A13 1.91781 0.00000 0.00003 -0.00000 0.00003 1.91784 A14 1.92175 -0.00000 -0.00003 0.00000 -0.00002 1.92173 A15 1.92036 -0.00000 0.00002 -0.00000 0.00002 1.92038 A16 1.87456 -0.00000 -0.00001 -0.00001 -0.00002 1.87454 D1 3.13709 -0.00000 -0.00011 -0.00008 -0.00019 3.13690 D2 -0.00987 -0.00000 -0.00009 -0.00009 -0.00018 -0.01005 D3 -3.13370 0.00000 -0.00037 -0.00000 -0.00037 -3.13407 D4 -1.02071 0.00000 -0.00042 0.00001 -0.00041 -1.02112 D5 1.03931 -0.00000 -0.00042 -0.00001 -0.00043 1.03888 D6 0.01345 -0.00000 -0.00040 0.00001 -0.00039 0.01305 D7 2.12643 0.00000 -0.00045 0.00002 -0.00043 2.12600 D8 -2.09673 -0.00000 -0.00045 0.00000 -0.00045 -2.09718 D9 -1.67552 -0.00285 -0.00000 0.00000 -0.00000 -1.67552 D10 1.48565 -0.00157 -0.00005 -0.00006 -0.00011 1.48554 D11 -3.09321 0.00071 -0.00005 0.00001 -0.00005 -3.09326 D12 0.04169 0.00071 -0.00002 -0.00005 -0.00007 0.04162 D13 0.02669 -0.00071 -0.00000 0.00007 0.00007 0.02677 D14 -3.12159 -0.00071 0.00003 0.00002 0.00005 -3.12153 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-2.842296D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3693 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5039 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1993 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3967 -DE/DX = 0.0 ! ! R5 R(3,4) 1.318 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0832 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0824 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.2709 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.531 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1973 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.6975 -DE/DX = 0.0 ! ! A5 A(2,3,4) 122.0361 -DE/DX = 0.0 ! ! A6 A(2,3,12) 113.6932 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.2605 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.8703 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.6488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.4798 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4137 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9811 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8826 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1084 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0284 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4046 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.7423 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.5656 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.5477 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.4826 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.5481 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.7704 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.8354 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.1338 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -96.0 -DE/DX = -0.0029 ! ! D10 D(1,2,3,12) 85.1213 -DE/DX = -0.0016 ! ! D11 D(2,3,4,5) -177.2282 -DE/DX = 0.0007 ! ! D12 D(2,3,4,6) 2.3886 -DE/DX = 0.0007 ! ! D13 D(12,3,4,5) 1.5295 -DE/DX = -0.0007 ! ! D14 D(12,3,4,6) -178.8537 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03046240 RMS(Int)= 0.00975613 Iteration 2 RMS(Cart)= 0.00055137 RMS(Int)= 0.00974813 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00974813 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00974813 Iteration 1 RMS(Cart)= 0.01086581 RMS(Int)= 0.00346305 Iteration 2 RMS(Cart)= 0.00386733 RMS(Int)= 0.00383892 Iteration 3 RMS(Cart)= 0.00137456 RMS(Int)= 0.00412740 Iteration 4 RMS(Cart)= 0.00048831 RMS(Int)= 0.00424484 Iteration 5 RMS(Cart)= 0.00017344 RMS(Int)= 0.00428823 Iteration 6 RMS(Cart)= 0.00006160 RMS(Int)= 0.00430385 Iteration 7 RMS(Cart)= 0.00002188 RMS(Int)= 0.00430942 Iteration 8 RMS(Cart)= 0.00000777 RMS(Int)= 0.00431140 Iteration 9 RMS(Cart)= 0.00000276 RMS(Int)= 0.00431211 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00431236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329445 -0.453943 0.259243 2 8 0 0.773560 0.348041 0.135023 3 6 0 1.934998 -0.036590 0.808696 4 6 0 2.191387 0.356399 2.040482 5 1 0 3.111579 0.054402 2.521671 6 1 0 1.503490 0.985316 2.590874 7 6 0 -1.479482 0.116866 -0.523878 8 1 0 -2.348610 -0.525628 -0.409552 9 1 0 -1.708116 1.123863 -0.170292 10 1 0 -1.208261 0.194822 -1.578406 11 8 0 -0.343964 -1.465471 0.903486 12 1 0 2.572668 -0.698077 0.234876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369390 0.000000 3 C 2.367231 1.396680 0.000000 4 C 3.191247 2.375095 1.318132 0.000000 5 H 4.149415 3.353901 2.080122 1.081434 0.000000 6 H 3.296607 2.640099 2.099202 1.082437 1.859393 7 C 1.503891 2.358769 3.668512 4.484261 5.509729 8 H 2.128251 3.287522 4.480244 5.233757 6.224321 9 H 2.138857 2.617983 3.946816 4.547818 5.623156 10 H 2.137795 2.624296 3.953718 4.967903 5.957464 11 O 1.199353 2.264557 2.691534 3.322646 4.107227 12 H 2.912465 2.083537 1.083263 2.125444 2.466999 6 7 8 9 10 6 H 0.000000 7 C 4.399318 0.000000 8 H 5.111181 1.086854 0.000000 9 H 4.237646 1.091485 1.785581 0.000000 10 H 5.036007 1.091635 1.784842 1.759477 0.000000 11 O 3.502387 2.414655 2.574098 3.117461 3.108596 12 H 3.086694 4.202352 4.966287 4.669983 4.287270 11 12 11 O 0.000000 12 H 3.089122 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4985880 2.4029074 2.0859815 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0756896558 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.007938 0.007908 0.001328 Rot= 0.999967 0.007082 -0.001260 0.003707 Ang= 0.93 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567960401 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238536 -0.001457236 -0.001006445 2 8 0.000640508 0.002703897 0.000656094 3 6 -0.003040904 -0.004942716 0.002494612 4 6 0.001803166 0.002105584 -0.001083330 5 1 0.000136023 0.000250679 -0.000032665 6 1 0.000056385 -0.000071628 0.000011656 7 6 0.000016898 0.000023881 -0.000037010 8 1 0.000021086 0.000013562 -0.000004794 9 1 0.000017818 -0.000016531 -0.000011626 10 1 -0.000011828 -0.000001001 0.000042294 11 8 -0.000405938 0.000228952 -0.000349080 12 1 0.000528249 0.001162558 -0.000679706 ------------------------------------------------------------------- Cartesian Forces: Max 0.004942716 RMS 0.001319009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003409930 RMS 0.000820841 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.01518 0.02253 0.03310 0.04261 Eigenvalues --- 0.04887 0.07111 0.07411 0.10352 0.12605 Eigenvalues --- 0.14043 0.14559 0.15891 0.16454 0.18946 Eigenvalues --- 0.20904 0.23000 0.27426 0.33052 0.34505 Eigenvalues --- 0.34583 0.34774 0.35350 0.35696 0.35927 Eigenvalues --- 0.36268 0.52426 0.63449 0.972591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.79240634D-04 EMin= 2.70528510D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01898484 RMS(Int)= 0.00034657 Iteration 2 RMS(Cart)= 0.00033601 RMS(Int)= 0.00011378 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011378 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58777 0.00068 0.00000 0.00191 0.00191 2.58968 R2 2.84194 -0.00002 0.00000 -0.00001 -0.00001 2.84193 R3 2.26645 -0.00038 0.00000 -0.00094 -0.00094 2.26550 R4 2.63934 0.00032 0.00000 -0.00088 -0.00088 2.63846 R5 2.49091 0.00004 0.00000 -0.00030 -0.00030 2.49060 R6 2.04707 -0.00004 0.00000 0.00017 0.00017 2.04724 R7 2.04361 0.00003 0.00000 0.00009 0.00009 2.04371 R8 2.04551 -0.00007 0.00000 -0.00024 -0.00024 2.04527 R9 2.05386 -0.00003 0.00000 -0.00006 -0.00006 2.05380 R10 2.06261 -0.00002 0.00000 -0.00009 -0.00009 2.06251 R11 2.06289 -0.00004 0.00000 -0.00010 -0.00010 2.06279 A1 1.92456 -0.00043 0.00000 -0.00217 -0.00217 1.92239 A2 2.15605 0.00072 0.00000 0.00231 0.00231 2.15836 A3 2.20256 -0.00029 0.00000 -0.00015 -0.00015 2.20242 A4 2.05417 0.00147 0.00000 0.00789 0.00789 2.06207 A5 2.12985 0.00107 0.00000 0.00663 0.00621 2.13606 A6 1.98468 -0.00076 0.00000 -0.00436 -0.00478 1.97990 A7 2.16829 -0.00023 0.00000 -0.00092 -0.00134 2.16695 A8 2.09215 0.00006 0.00000 -0.00041 -0.00041 2.09174 A9 2.12325 0.00002 0.00000 0.00134 0.00134 2.12459 A10 2.06776 -0.00007 0.00000 -0.00090 -0.00091 2.06685 A11 1.90961 0.00000 0.00000 0.00012 0.00012 1.90973 A12 1.91949 -0.00001 0.00000 0.00017 0.00017 1.91966 A13 1.91786 0.00000 0.00000 -0.00006 -0.00006 1.91780 A14 1.92176 0.00001 0.00000 0.00026 0.00026 1.92203 A15 1.92038 -0.00000 0.00000 -0.00011 -0.00011 1.92027 A16 1.87454 -0.00000 0.00000 -0.00039 -0.00039 1.87415 D1 3.13690 -0.00002 0.00000 0.00156 0.00156 3.13846 D2 -0.01005 -0.00004 0.00000 0.00105 0.00105 -0.00900 D3 -3.13407 -0.00001 0.00000 0.00139 0.00139 -3.13268 D4 -1.02112 -0.00000 0.00000 0.00190 0.00190 -1.01922 D5 1.03889 -0.00001 0.00000 0.00148 0.00148 1.04037 D6 0.01305 0.00001 0.00000 0.00191 0.00191 0.01496 D7 2.12601 0.00002 0.00000 0.00242 0.00242 2.12842 D8 -2.09717 0.00001 0.00000 0.00200 0.00200 -2.09517 D9 -1.57080 -0.00341 0.00000 0.00000 0.00000 -1.57080 D10 1.54323 -0.00053 0.00000 0.05183 0.05179 1.59502 D11 -3.11931 0.00184 0.00000 0.02414 0.02415 -3.09516 D12 0.01558 0.00162 0.00000 0.02858 0.02859 0.04417 D13 0.05281 -0.00135 0.00000 -0.03323 -0.03324 0.01958 D14 -3.09549 -0.00156 0.00000 -0.02878 -0.02880 -3.12429 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.052789 0.001800 NO RMS Displacement 0.018907 0.001200 NO Predicted change in Energy=-9.029787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339821 -0.458613 0.264908 2 8 0 0.770167 0.335267 0.139685 3 6 0 1.931417 -0.044821 0.815293 4 6 0 2.196138 0.353642 2.043380 5 1 0 3.128376 0.069563 2.512250 6 1 0 1.502604 0.965936 2.605079 7 6 0 -1.480552 0.117203 -0.528085 8 1 0 -2.356359 -0.516020 -0.413320 9 1 0 -1.701058 1.129115 -0.183641 10 1 0 -1.203488 0.184534 -1.581770 11 8 0 -0.366729 -1.465662 0.914814 12 1 0 2.589110 -0.670143 0.223629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370401 0.000000 3 C 2.373325 1.396215 0.000000 4 C 3.202157 2.378610 1.317971 0.000000 5 H 4.166283 3.355714 2.079774 1.081484 0.000000 6 H 3.301556 2.648088 2.099725 1.082312 1.858827 7 C 1.503885 2.357796 3.670483 4.492927 5.521606 8 H 2.128313 3.287198 4.485147 5.245657 6.243733 9 H 2.138935 2.615662 3.945994 4.555120 5.631511 10 H 2.137704 2.623251 3.952992 4.972703 5.961483 11 O 1.198853 2.266430 2.703732 3.339433 4.138174 12 H 2.936850 2.080012 1.083353 2.124631 2.464906 6 7 8 9 10 6 H 0.000000 7 C 4.408660 0.000000 8 H 5.118449 1.086822 0.000000 9 H 4.250533 1.091435 1.785677 0.000000 10 H 5.046110 1.091581 1.784703 1.759140 0.000000 11 O 3.502009 2.414130 2.573789 3.117676 3.107450 12 H 3.086836 4.212735 4.988700 4.669983 4.286460 11 12 11 O 0.000000 12 H 3.138084 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5017375 2.3923840 2.0765165 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8736633497 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.70D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.007197 -0.009056 0.004479 Rot= 0.999993 0.002721 0.000384 0.002444 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568052944 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542701 -0.000777347 -0.001265352 2 8 -0.000320835 0.001854829 0.001412505 3 6 -0.000978144 -0.002564445 0.000429707 4 6 0.000890902 0.001394836 -0.000507802 5 1 -0.000013748 0.000002090 -0.000020116 6 1 -0.000028202 0.000013331 0.000003633 7 6 -0.000060029 0.000033662 -0.000041374 8 1 -0.000001187 0.000006779 0.000002521 9 1 -0.000003835 -0.000007762 0.000020694 10 1 0.000007070 -0.000023317 0.000002173 11 8 0.000004685 -0.000002410 0.000022027 12 1 -0.000039377 0.000069755 -0.000058618 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564445 RMS 0.000722128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002295610 RMS 0.000448104 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.25D-05 DEPred=-9.03D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 4.2437D-01 2.3595D-01 Trust test= 1.02D+00 RLast= 7.86D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.01516 0.02204 0.03308 0.04238 Eigenvalues --- 0.04889 0.07109 0.07411 0.10366 0.12594 Eigenvalues --- 0.14046 0.14545 0.15890 0.16454 0.18968 Eigenvalues --- 0.20849 0.23038 0.27425 0.33123 0.34508 Eigenvalues --- 0.34583 0.34778 0.35350 0.35699 0.35927 Eigenvalues --- 0.36274 0.52425 0.63440 0.972601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.96276686D-07 EMin= 2.70488654D-04 Quartic linear search produced a step of 0.03701. Iteration 1 RMS(Cart)= 0.00302618 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58968 -0.00007 0.00007 -0.00037 -0.00029 2.58939 R2 2.84193 0.00006 -0.00000 0.00019 0.00019 2.84212 R3 2.26550 0.00001 -0.00003 0.00009 0.00006 2.26556 R4 2.63846 0.00008 -0.00003 0.00034 0.00030 2.63877 R5 2.49060 0.00011 -0.00001 0.00011 0.00010 2.49071 R6 2.04724 -0.00003 0.00001 -0.00011 -0.00010 2.04714 R7 2.04371 -0.00002 0.00000 -0.00006 -0.00006 2.04365 R8 2.04527 0.00003 -0.00001 0.00008 0.00007 2.04534 R9 2.05380 -0.00000 -0.00000 -0.00001 -0.00001 2.05378 R10 2.06251 0.00000 -0.00000 -0.00006 -0.00006 2.06246 R11 2.06279 -0.00000 -0.00000 0.00006 0.00006 2.06285 A1 1.92239 0.00004 -0.00008 0.00028 0.00020 1.92258 A2 2.15836 -0.00003 0.00009 -0.00016 -0.00007 2.15829 A3 2.20242 -0.00001 -0.00001 -0.00012 -0.00013 2.20229 A4 2.06207 -0.00000 0.00029 -0.00024 0.00006 2.06212 A5 2.13606 0.00006 0.00023 0.00005 0.00026 2.13632 A6 1.97990 -0.00010 -0.00018 -0.00060 -0.00079 1.97911 A7 2.16695 0.00001 -0.00005 0.00054 0.00048 2.16743 A8 2.09174 -0.00001 -0.00002 -0.00006 -0.00007 2.09167 A9 2.12459 -0.00001 0.00005 -0.00012 -0.00007 2.12452 A10 2.06685 0.00002 -0.00003 0.00018 0.00014 2.06700 A11 1.90973 0.00001 0.00000 -0.00005 -0.00004 1.90969 A12 1.91966 -0.00001 0.00001 0.00024 0.00024 1.91990 A13 1.91780 -0.00002 -0.00000 -0.00038 -0.00038 1.91742 A14 1.92203 -0.00000 0.00001 0.00022 0.00023 1.92225 A15 1.92027 0.00000 -0.00000 -0.00029 -0.00029 1.91998 A16 1.87415 0.00003 -0.00001 0.00026 0.00024 1.87440 D1 3.13846 -0.00000 0.00006 0.00099 0.00105 3.13950 D2 -0.00900 0.00001 0.00004 0.00099 0.00103 -0.00797 D3 -3.13268 0.00001 0.00005 0.00503 0.00508 -3.12760 D4 -1.01922 0.00000 0.00007 0.00542 0.00549 -1.01373 D5 1.04037 0.00002 0.00005 0.00565 0.00571 1.04608 D6 0.01496 -0.00000 0.00007 0.00502 0.00510 0.02005 D7 2.12842 -0.00001 0.00009 0.00541 0.00550 2.13393 D8 -2.09517 0.00000 0.00007 0.00565 0.00572 -2.08945 D9 -1.57080 -0.00230 0.00000 0.00000 -0.00000 -1.57080 D10 1.59502 -0.00121 0.00192 0.00023 0.00214 1.59717 D11 -3.09516 0.00060 0.00089 -0.00010 0.00080 -3.09436 D12 0.04417 0.00060 0.00106 0.00010 0.00116 0.04532 D13 0.01958 -0.00060 -0.00123 -0.00037 -0.00160 0.01798 D14 -3.12429 -0.00060 -0.00107 -0.00018 -0.00124 -3.12553 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.009603 0.001800 NO RMS Displacement 0.003026 0.001200 NO Predicted change in Energy=-2.703784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339845 -0.458214 0.264895 2 8 0 0.769648 0.336235 0.140602 3 6 0 1.931288 -0.044153 0.815702 4 6 0 2.196244 0.352762 2.044298 5 1 0 3.129062 0.069009 2.512144 6 1 0 1.502107 0.963154 2.607388 7 6 0 -1.480716 0.117113 -0.528445 8 1 0 -2.357567 -0.513995 -0.410111 9 1 0 -1.698622 1.130802 -0.187691 10 1 0 -1.204970 0.179452 -1.582813 11 8 0 -0.366466 -1.465561 0.914407 12 1 0 2.589641 -0.666604 0.221846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370245 0.000000 3 C 2.373369 1.396375 0.000000 4 C 3.202453 2.378972 1.318025 0.000000 5 H 4.166702 3.355958 2.079755 1.081455 0.000000 6 H 3.301567 2.648500 2.099762 1.082347 1.858911 7 C 1.503987 2.357918 3.670765 4.493838 5.522459 8 H 2.128367 3.287195 4.485270 5.245245 6.243602 9 H 2.139178 2.613708 3.945069 4.555997 5.632322 10 H 2.137542 2.625616 3.954616 4.975362 5.963615 11 O 1.198885 2.266274 2.703668 3.339227 4.138403 12 H 2.937205 2.079582 1.083300 2.124900 2.465272 6 7 8 9 10 6 H 0.000000 7 C 4.409815 0.000000 8 H 5.117065 1.086815 0.000000 9 H 4.252674 1.091404 1.785788 0.000000 10 H 5.049776 1.091611 1.784540 1.759297 0.000000 11 O 3.500915 2.414174 2.573774 3.119353 3.105683 12 H 3.087013 4.212477 4.989743 4.667718 4.286220 11 12 11 O 0.000000 12 H 3.139514 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5047078 2.3919722 2.0761038 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8673040333 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.70D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000088 0.000646 0.000417 Rot= 1.000000 -0.000206 0.000040 -0.000090 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568053222 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456758 -0.000814097 -0.001209962 2 8 -0.000257650 0.001866881 0.001467831 3 6 -0.000973348 -0.002391254 0.000344190 4 6 0.000798817 0.001344733 -0.000582474 5 1 -0.000001471 -0.000002045 -0.000006475 6 1 -0.000006091 -0.000002895 -0.000004356 7 6 -0.000005940 0.000012967 -0.000016133 8 1 -0.000000943 -0.000000356 0.000001680 9 1 -0.000001235 -0.000003439 0.000005649 10 1 0.000000864 -0.000006168 0.000003378 11 8 -0.000006286 -0.000004573 -0.000001515 12 1 -0.000003474 0.000000246 -0.000001813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391254 RMS 0.000699443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253691 RMS 0.000438456 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 46 out of 61 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 DE= -2.78D-07 DEPred=-2.70D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.39D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00027 0.01533 0.02230 0.03288 0.04236 Eigenvalues --- 0.04897 0.07104 0.07360 0.10285 0.12432 Eigenvalues --- 0.14060 0.14465 0.15902 0.16451 0.18987 Eigenvalues --- 0.20759 0.23071 0.27410 0.33175 0.34524 Eigenvalues --- 0.34585 0.34779 0.35352 0.35659 0.35923 Eigenvalues --- 0.36277 0.52355 0.63042 0.972611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.12748081D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03941 -0.03941 Iteration 1 RMS(Cart)= 0.00011510 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58939 0.00000 -0.00001 0.00001 -0.00000 2.58938 R2 2.84212 0.00001 0.00001 0.00003 0.00004 2.84217 R3 2.26556 0.00000 0.00000 -0.00000 0.00000 2.26557 R4 2.63877 0.00001 0.00001 0.00001 0.00002 2.63879 R5 2.49071 0.00001 0.00000 0.00001 0.00001 2.49072 R6 2.04714 -0.00000 -0.00000 -0.00000 -0.00000 2.04714 R7 2.04365 -0.00000 -0.00000 -0.00001 -0.00001 2.04364 R8 2.04534 -0.00000 0.00000 -0.00000 -0.00000 2.04534 R9 2.05378 0.00000 -0.00000 0.00000 0.00000 2.05379 R10 2.06246 -0.00000 -0.00000 -0.00000 -0.00001 2.06245 R11 2.06285 -0.00000 0.00000 -0.00001 -0.00001 2.06284 A1 1.92258 -0.00000 0.00001 -0.00003 -0.00002 1.92257 A2 2.15829 0.00001 -0.00000 0.00004 0.00004 2.15833 A3 2.20229 -0.00001 -0.00001 -0.00002 -0.00002 2.20227 A4 2.06212 0.00000 0.00000 0.00002 0.00002 2.06214 A5 2.13632 -0.00000 0.00001 0.00001 0.00002 2.13634 A6 1.97911 0.00000 -0.00003 -0.00002 -0.00006 1.97905 A7 2.16743 -0.00003 0.00002 0.00001 0.00003 2.16746 A8 2.09167 -0.00000 -0.00000 -0.00002 -0.00002 2.09165 A9 2.12452 -0.00001 -0.00000 -0.00005 -0.00005 2.12447 A10 2.06700 0.00001 0.00001 0.00007 0.00008 2.06707 A11 1.90969 -0.00000 -0.00000 -0.00002 -0.00002 1.90967 A12 1.91990 -0.00000 0.00001 -0.00002 -0.00001 1.91989 A13 1.91742 -0.00000 -0.00001 -0.00001 -0.00003 1.91739 A14 1.92225 -0.00000 0.00001 -0.00001 -0.00000 1.92225 A15 1.91998 0.00000 -0.00001 0.00000 -0.00001 1.91997 A16 1.87440 0.00001 0.00001 0.00007 0.00008 1.87447 D1 3.13950 -0.00000 0.00004 -0.00011 -0.00007 3.13943 D2 -0.00797 -0.00000 0.00004 -0.00015 -0.00011 -0.00808 D3 -3.12760 0.00000 0.00020 0.00000 0.00020 -3.12740 D4 -1.01373 -0.00000 0.00022 -0.00004 0.00018 -1.01355 D5 1.04608 0.00000 0.00022 0.00002 0.00025 1.04633 D6 0.02005 0.00000 0.00020 0.00004 0.00024 0.02029 D7 2.13393 -0.00000 0.00022 -0.00000 0.00021 2.13414 D8 -2.08945 0.00000 0.00023 0.00006 0.00029 -2.08917 D9 -1.57080 -0.00225 -0.00000 0.00000 -0.00000 -1.57080 D10 1.59717 -0.00124 0.00008 -0.00004 0.00004 1.59721 D11 -3.09436 0.00056 0.00003 -0.00000 0.00003 -3.09433 D12 0.04532 0.00056 0.00005 0.00008 0.00012 0.04545 D13 0.01798 -0.00056 -0.00006 0.00005 -0.00002 0.01796 D14 -3.12553 -0.00056 -0.00005 0.00013 0.00008 -3.12545 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-5.684723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3702 -DE/DX = 0.0 ! ! R2 R(1,7) 1.504 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1989 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3964 -DE/DX = 0.0 ! ! R5 R(3,4) 1.318 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.156 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.6611 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.182 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1509 -DE/DX = 0.0 ! ! A5 A(2,3,4) 122.4022 -DE/DX = 0.0 ! ! A6 A(2,3,12) 113.3945 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.1846 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.8438 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.726 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.4302 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4173 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.0022 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.86 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.137 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0069 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.395 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.8802 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.4567 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.1984 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.0824 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.9357 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.149 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 122.2651 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -119.7168 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -89.9999 -DE/DX = -0.0023 ! ! D10 D(1,2,3,12) 91.5109 -DE/DX = -0.0012 ! ! D11 D(2,3,4,5) -177.2937 -DE/DX = 0.0006 ! ! D12 D(2,3,4,6) 2.5968 -DE/DX = 0.0006 ! ! D13 D(12,3,4,5) 1.03 -DE/DX = -0.0006 ! ! D14 D(12,3,4,6) -179.0796 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03053135 RMS(Int)= 0.00976025 Iteration 2 RMS(Cart)= 0.00054927 RMS(Int)= 0.00975226 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00975226 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00975226 Iteration 1 RMS(Cart)= 0.01089389 RMS(Int)= 0.00346791 Iteration 2 RMS(Cart)= 0.00388029 RMS(Int)= 0.00384448 Iteration 3 RMS(Cart)= 0.00138047 RMS(Int)= 0.00413380 Iteration 4 RMS(Cart)= 0.00049091 RMS(Int)= 0.00425172 Iteration 5 RMS(Cart)= 0.00017454 RMS(Int)= 0.00429534 Iteration 6 RMS(Cart)= 0.00006206 RMS(Int)= 0.00431105 Iteration 7 RMS(Cart)= 0.00002206 RMS(Int)= 0.00431666 Iteration 8 RMS(Cart)= 0.00000784 RMS(Int)= 0.00431866 Iteration 9 RMS(Cart)= 0.00000279 RMS(Int)= 0.00431937 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00431962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331420 -0.437927 0.279207 2 8 0 0.782389 0.342567 0.112037 3 6 0 1.948431 -0.019701 0.789553 4 6 0 2.175827 0.328679 2.040308 5 1 0 3.102365 0.042118 2.518797 6 1 0 1.456500 0.901377 2.611436 7 6 0 -1.476559 0.114408 -0.524326 8 1 0 -2.356683 -0.504765 -0.371828 9 1 0 -1.683333 1.142480 -0.221715 10 1 0 -1.211753 0.132790 -1.583226 11 8 0 -0.358382 -1.418733 0.968234 12 1 0 2.622421 -0.623293 0.193746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370288 0.000000 3 C 2.373413 1.396395 0.000000 4 C 3.158394 2.379094 1.318129 0.000000 5 H 4.127600 3.356344 2.079824 1.081453 0.000000 6 H 3.229503 2.648337 2.099914 1.082406 1.858973 7 C 1.504022 2.357936 3.670806 4.468018 5.498397 8 H 2.128380 3.287229 4.485320 5.201603 6.201290 9 H 2.139224 2.613626 3.945002 4.546663 5.623532 10 H 2.137606 2.625743 3.954756 4.964279 5.953690 11 O 1.198943 2.266409 2.703813 3.259603 4.063878 12 H 2.960885 2.079730 1.083315 2.124968 2.465559 6 7 8 9 10 6 H 0.000000 7 C 4.365222 0.000000 8 H 5.041574 1.086853 0.000000 9 H 4.235969 1.091450 1.785876 0.000000 10 H 5.030456 1.091663 1.784608 1.759425 0.000000 11 O 3.372954 2.414244 2.573773 3.119501 3.105706 12 H 3.086943 4.226282 5.012524 4.672267 4.293038 11 12 11 O 0.000000 12 H 3.180840 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4595583 2.4251707 2.0974658 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2385152125 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.68D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.007486 0.008987 0.002232 Rot= 0.999967 0.007102 -0.001285 0.003768 Ang= 0.93 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567643344 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053111 -0.001292105 -0.000615935 2 8 0.000851797 0.002331578 0.000347518 3 6 -0.002679054 -0.004536923 0.002046595 4 6 0.001535098 0.001885032 -0.000760944 5 1 0.000119049 0.000248886 -0.000030900 6 1 0.000092610 -0.000082577 0.000012701 7 6 0.000030133 0.000002505 -0.000049891 8 1 0.000018316 0.000013261 -0.000004821 9 1 0.000022272 -0.000018175 -0.000003269 10 1 -0.000011480 0.000002673 0.000041113 11 8 -0.000466808 0.000209611 -0.000368747 12 1 0.000434958 0.001236233 -0.000613419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004536923 RMS 0.001170987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002797981 RMS 0.000749479 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.01533 0.02231 0.03288 0.04235 Eigenvalues --- 0.04897 0.07105 0.07360 0.10282 0.12433 Eigenvalues --- 0.14058 0.14465 0.15902 0.16451 0.18986 Eigenvalues --- 0.20758 0.23071 0.27409 0.33172 0.34523 Eigenvalues --- 0.34585 0.34778 0.35352 0.35659 0.35923 Eigenvalues --- 0.36277 0.52351 0.63042 0.972611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.91483157D-04 EMin= 2.69704163D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02114896 RMS(Int)= 0.00039031 Iteration 2 RMS(Cart)= 0.00038383 RMS(Int)= 0.00011969 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011969 Iteration 1 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000405 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58947 0.00078 0.00000 0.00188 0.00188 2.59135 R2 2.84219 -0.00004 0.00000 0.00067 0.00067 2.84287 R3 2.26567 -0.00037 0.00000 -0.00095 -0.00095 2.26472 R4 2.63880 0.00023 0.00000 -0.00095 -0.00095 2.63785 R5 2.49090 0.00010 0.00000 0.00015 0.00015 2.49106 R6 2.04717 -0.00008 0.00000 -0.00002 -0.00002 2.04715 R7 2.04365 0.00002 0.00000 -0.00012 -0.00012 2.04353 R8 2.04545 -0.00010 0.00000 -0.00027 -0.00027 2.04518 R9 2.05385 -0.00002 0.00000 -0.00001 -0.00001 2.05384 R10 2.06254 -0.00002 0.00000 -0.00019 -0.00019 2.06235 R11 2.06294 -0.00004 0.00000 -0.00022 -0.00022 2.06272 A1 1.92253 -0.00048 0.00000 -0.00247 -0.00247 1.92006 A2 2.15837 0.00081 0.00000 0.00305 0.00305 2.16142 A3 2.20227 -0.00034 0.00000 -0.00058 -0.00058 2.20169 A4 2.06211 0.00168 0.00000 0.00911 0.00911 2.07122 A5 2.13634 0.00116 0.00000 0.00778 0.00734 2.14368 A6 1.97929 -0.00084 0.00000 -0.00582 -0.00626 1.97302 A7 2.16736 -0.00028 0.00000 -0.00094 -0.00138 2.16598 A8 2.09163 0.00003 0.00000 -0.00131 -0.00131 2.09032 A9 2.12453 0.00006 0.00000 0.00105 0.00105 2.12558 A10 2.06702 -0.00008 0.00000 0.00026 0.00026 2.06728 A11 1.90963 0.00001 0.00000 -0.00020 -0.00020 1.90943 A12 1.91987 -0.00003 0.00000 -0.00007 -0.00007 1.91981 A13 1.91741 0.00001 0.00000 -0.00051 -0.00051 1.91690 A14 1.92229 0.00001 0.00000 0.00019 0.00019 1.92247 A15 1.91997 -0.00000 0.00000 -0.00025 -0.00025 1.91972 A16 1.87447 0.00000 0.00000 0.00085 0.00085 1.87532 D1 3.13943 0.00000 0.00000 0.00210 0.00210 3.14153 D2 -0.00808 -0.00003 0.00000 0.00126 0.00126 -0.00682 D3 -3.12740 -0.00001 0.00000 0.00465 0.00465 -3.12275 D4 -1.01354 -0.00001 0.00000 0.00472 0.00472 -1.00882 D5 1.04633 -0.00002 0.00000 0.00541 0.00541 1.05174 D6 0.02029 0.00002 0.00000 0.00551 0.00551 0.02580 D7 2.13415 0.00002 0.00000 0.00557 0.00557 2.13972 D8 -2.08916 0.00001 0.00000 0.00626 0.00626 -2.08290 D9 -1.46608 -0.00280 0.00000 0.00000 0.00000 -1.46608 D10 1.65498 -0.00021 0.00000 0.05322 0.05317 1.70815 D11 -3.12037 0.00168 0.00000 0.02492 0.02494 -3.09542 D12 0.01941 0.00147 0.00000 0.03078 0.03080 0.05020 D13 0.04400 -0.00120 0.00000 -0.03408 -0.03410 0.00990 D14 -3.09941 -0.00141 0.00000 -0.02823 -0.02825 -3.12766 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.060389 0.001800 NO RMS Displacement 0.021058 0.001200 NO Predicted change in Energy=-9.655285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342668 -0.442730 0.285083 2 8 0 0.778247 0.329327 0.118058 3 6 0 1.944648 -0.027740 0.796680 4 6 0 2.182190 0.325759 2.044194 5 1 0 3.121553 0.058341 2.508402 6 1 0 1.457666 0.878614 2.627895 7 6 0 -1.477865 0.114815 -0.529552 8 1 0 -2.365620 -0.492863 -0.375109 9 1 0 -1.674156 1.148037 -0.238070 10 1 0 -1.207697 0.118792 -1.587126 11 8 0 -0.383287 -1.419016 0.978963 12 1 0 2.636792 -0.591336 0.182804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371284 0.000000 3 C 2.380286 1.395892 0.000000 4 C 3.171742 2.383498 1.318210 0.000000 5 H 4.146691 3.358312 2.079064 1.081391 0.000000 6 H 3.236653 2.657556 2.100470 1.082261 1.858937 7 C 1.504379 2.357001 3.673255 4.479359 5.512440 8 H 2.128545 3.286809 4.490862 5.215912 6.223145 9 H 2.139413 2.609865 3.943209 4.555905 5.632883 10 H 2.137463 2.626015 3.954906 4.971987 5.959817 11 O 1.198438 2.268705 2.718117 3.280340 4.099472 12 H 2.984916 2.075090 1.083304 2.124264 2.462819 6 7 8 9 10 6 H 0.000000 7 C 4.378379 0.000000 8 H 5.051386 1.086846 0.000000 9 H 4.253781 1.091347 1.785904 0.000000 10 H 5.044591 1.091545 1.784347 1.759796 0.000000 11 O 3.374491 2.413784 2.573114 3.120460 3.103114 12 H 3.086998 4.235150 5.034390 4.667636 4.291507 11 12 11 O 0.000000 12 H 3.231068 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4634951 2.4126623 2.0855879 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9938353051 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.007841 -0.009112 0.004840 Rot= 0.999993 0.002671 0.000449 0.002491 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567739395 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181508 -0.000535550 -0.001047663 2 8 -0.000152587 0.001381632 0.001167575 3 6 -0.000697231 -0.001902863 0.000204734 4 6 0.000408292 0.000946698 -0.000539032 5 1 0.000015742 0.000022888 0.000064392 6 1 0.000064458 0.000034042 0.000050667 7 6 0.000058264 -0.000120565 0.000154652 8 1 0.000005828 0.000006010 -0.000011642 9 1 0.000004993 0.000028601 -0.000055400 10 1 -0.000005443 0.000054295 -0.000034616 11 8 0.000112601 0.000030281 0.000069941 12 1 0.000003575 0.000054532 -0.000023608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001902863 RMS 0.000534898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001609962 RMS 0.000318423 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.61D-05 DEPred=-9.66D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-02 DXNew= 4.2437D-01 2.4632D-01 Trust test= 9.95D-01 RLast= 8.21D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.01525 0.02190 0.03309 0.04221 Eigenvalues --- 0.04901 0.07109 0.07364 0.10271 0.12475 Eigenvalues --- 0.14055 0.14506 0.15900 0.16451 0.18967 Eigenvalues --- 0.20877 0.23137 0.27461 0.33270 0.34532 Eigenvalues --- 0.34586 0.34786 0.35352 0.35658 0.35924 Eigenvalues --- 0.36291 0.52592 0.63049 0.972581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.88459323D-07 EMin= 2.69740350D-04 Quartic linear search produced a step of 0.00656. Iteration 1 RMS(Cart)= 0.00204563 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59135 -0.00010 0.00001 -0.00017 -0.00016 2.59119 R2 2.84287 -0.00009 0.00000 -0.00040 -0.00040 2.84247 R3 2.26472 0.00001 -0.00001 0.00008 0.00007 2.26479 R4 2.63785 -0.00007 -0.00001 0.00003 0.00002 2.63788 R5 2.49106 -0.00004 0.00000 -0.00012 -0.00011 2.49094 R6 2.04715 -0.00001 -0.00000 -0.00005 -0.00005 2.04710 R7 2.04353 0.00004 -0.00000 0.00011 0.00011 2.04364 R8 2.04518 0.00000 -0.00000 -0.00000 -0.00001 2.04517 R9 2.05384 -0.00001 -0.00000 -0.00003 -0.00003 2.05381 R10 2.06235 0.00001 -0.00000 0.00003 0.00003 2.06238 R11 2.06272 0.00003 -0.00000 0.00012 0.00012 2.06284 A1 1.92006 0.00010 -0.00002 0.00042 0.00040 1.92046 A2 2.16142 -0.00020 0.00002 -0.00068 -0.00066 2.16076 A3 2.20169 0.00010 -0.00000 0.00027 0.00026 2.20195 A4 2.07122 -0.00012 0.00006 -0.00051 -0.00045 2.07077 A5 2.14368 -0.00003 0.00005 -0.00015 -0.00011 2.14358 A6 1.97302 -0.00000 -0.00004 0.00003 -0.00002 1.97301 A7 2.16598 0.00000 -0.00001 0.00009 0.00008 2.16606 A8 2.09032 0.00003 -0.00001 0.00017 0.00016 2.09048 A9 2.12558 0.00007 0.00001 0.00060 0.00061 2.12619 A10 2.06728 -0.00010 0.00000 -0.00077 -0.00077 2.06651 A11 1.90943 0.00001 -0.00000 0.00021 0.00021 1.90964 A12 1.91981 0.00004 -0.00000 0.00031 0.00031 1.92012 A13 1.91690 0.00003 -0.00000 0.00007 0.00007 1.91697 A14 1.92247 -0.00000 0.00000 0.00012 0.00013 1.92260 A15 1.91972 -0.00001 -0.00000 -0.00006 -0.00006 1.91966 A16 1.87532 -0.00007 0.00001 -0.00067 -0.00067 1.87465 D1 3.14153 0.00002 0.00001 0.00233 0.00235 -3.13931 D2 -0.00682 0.00005 0.00001 0.00279 0.00280 -0.00402 D3 -3.12275 0.00001 0.00003 0.00170 0.00173 -3.12102 D4 -1.00882 0.00003 0.00003 0.00218 0.00222 -1.00661 D5 1.05174 -0.00001 0.00004 0.00159 0.00163 1.05337 D6 0.02580 -0.00001 0.00004 0.00124 0.00127 0.02707 D7 2.13972 0.00001 0.00004 0.00172 0.00176 2.14148 D8 -2.08290 -0.00003 0.00004 0.00113 0.00117 -2.08173 D9 -1.46608 -0.00161 0.00000 0.00000 -0.00000 -1.46608 D10 1.70815 -0.00086 0.00035 0.00107 0.00141 1.70957 D11 -3.09542 0.00042 0.00016 0.00021 0.00038 -3.09504 D12 0.05020 0.00038 0.00020 -0.00057 -0.00037 0.04984 D13 0.00990 -0.00041 -0.00022 -0.00097 -0.00120 0.00870 D14 -3.12766 -0.00045 -0.00019 -0.00176 -0.00194 -3.12960 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005810 0.001800 NO RMS Displacement 0.002045 0.001200 NO Predicted change in Energy=-4.517439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342843 -0.441611 0.285561 2 8 0 0.777730 0.330867 0.118886 3 6 0 1.944316 -0.027299 0.796636 4 6 0 2.182168 0.324469 2.044516 5 1 0 3.121760 0.056705 2.508199 6 1 0 1.458380 0.876882 2.629539 7 6 0 -1.477923 0.114306 -0.529959 8 1 0 -2.365830 -0.492811 -0.374299 9 1 0 -1.673993 1.148337 -0.241144 10 1 0 -1.207900 0.116207 -1.587642 11 8 0 -0.382836 -1.417149 0.980598 12 1 0 2.636775 -0.588902 0.181332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371199 0.000000 3 C 2.379905 1.395904 0.000000 4 C 3.171195 2.383387 1.318149 0.000000 5 H 4.146313 3.358341 2.079153 1.081449 0.000000 6 H 3.236829 2.657968 2.100765 1.082258 1.858561 7 C 1.504169 2.357090 3.673095 4.479772 5.512786 8 H 2.128500 3.286890 4.490562 5.215639 6.222893 9 H 2.139465 2.609372 3.943509 4.557737 5.634695 10 H 2.137376 2.626984 3.954977 4.972776 5.960319 11 O 1.198478 2.268264 2.716829 3.277865 4.097316 12 H 2.985077 2.075071 1.083280 2.124233 2.462991 6 7 8 9 10 6 H 0.000000 7 C 4.380163 0.000000 8 H 5.052097 1.086830 0.000000 9 H 4.257495 1.091365 1.785983 0.000000 10 H 5.047009 1.091608 1.784349 1.759429 0.000000 11 O 3.372190 2.413783 2.573404 3.121130 3.102864 12 H 3.087209 4.234522 5.034284 4.666819 4.290452 11 12 11 O 0.000000 12 H 3.231543 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4694100 2.4133264 2.0858033 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0110944495 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.73D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000131 0.000858 0.000753 Rot= 1.000000 0.000077 -0.000014 0.000065 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567739825 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284813 -0.000600673 -0.000851240 2 8 -0.000124369 0.001386048 0.001052223 3 6 -0.000690357 -0.001742837 0.000180364 4 6 0.000527983 0.000977821 -0.000405573 5 1 0.000003273 0.000010122 0.000016942 6 1 0.000003682 -0.000004315 0.000010889 7 6 0.000011689 -0.000028089 0.000036505 8 1 0.000004291 -0.000000669 -0.000004342 9 1 0.000005901 0.000008223 -0.000011096 10 1 -0.000002145 0.000011284 -0.000008507 11 8 -0.000006630 -0.000009514 -0.000004294 12 1 -0.000018130 -0.000007401 -0.000011870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742837 RMS 0.000504432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001596611 RMS 0.000310972 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 47 out of 61 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 DE= -4.30D-07 DEPred=-4.52D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 6.34D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00027 0.01610 0.02266 0.03368 0.04200 Eigenvalues --- 0.04913 0.07040 0.07215 0.10261 0.12260 Eigenvalues --- 0.13881 0.14388 0.15842 0.16457 0.18747 Eigenvalues --- 0.21399 0.23297 0.26927 0.34194 0.34523 Eigenvalues --- 0.34600 0.34955 0.35350 0.35647 0.35897 Eigenvalues --- 0.36542 0.51531 0.63012 0.972971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.28029729D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15460 -0.15460 Iteration 1 RMS(Cart)= 0.00036782 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59119 0.00000 -0.00002 0.00004 0.00001 2.59120 R2 2.84247 -0.00003 -0.00006 -0.00002 -0.00009 2.84238 R3 2.26479 0.00001 0.00001 -0.00001 -0.00000 2.26479 R4 2.63788 -0.00005 0.00000 -0.00014 -0.00013 2.63774 R5 2.49094 0.00000 -0.00002 0.00002 0.00000 2.49094 R6 2.04710 -0.00000 -0.00001 0.00001 0.00001 2.04711 R7 2.04364 0.00001 0.00002 0.00000 0.00002 2.04366 R8 2.04517 0.00000 -0.00000 0.00000 0.00000 2.04517 R9 2.05381 -0.00000 -0.00000 -0.00001 -0.00001 2.05380 R10 2.06238 0.00000 0.00001 -0.00000 0.00000 2.06238 R11 2.06284 0.00001 0.00002 0.00001 0.00003 2.06287 A1 1.92046 -0.00001 0.00006 -0.00009 -0.00002 1.92044 A2 2.16076 0.00001 -0.00010 0.00012 0.00002 2.16078 A3 2.20195 -0.00001 0.00004 -0.00004 0.00000 2.20195 A4 2.07077 0.00002 -0.00007 0.00017 0.00010 2.07087 A5 2.14358 0.00002 -0.00002 0.00015 0.00013 2.14371 A6 1.97301 -0.00003 -0.00000 -0.00016 -0.00016 1.97285 A7 2.16606 -0.00002 0.00001 0.00002 0.00003 2.16609 A8 2.09048 0.00002 0.00002 0.00006 0.00008 2.09056 A9 2.12619 0.00000 0.00009 -0.00005 0.00004 2.12624 A10 2.06651 -0.00002 -0.00012 -0.00001 -0.00012 2.06639 A11 1.90964 0.00000 0.00003 0.00001 0.00004 1.90968 A12 1.92012 0.00000 0.00005 0.00002 0.00007 1.92019 A13 1.91697 0.00001 0.00001 -0.00003 -0.00002 1.91695 A14 1.92260 0.00000 0.00002 0.00009 0.00011 1.92271 A15 1.91966 -0.00000 -0.00001 -0.00004 -0.00005 1.91961 A16 1.87465 -0.00001 -0.00010 -0.00005 -0.00015 1.87450 D1 -3.13931 -0.00001 0.00036 -0.00054 -0.00018 -3.13948 D2 -0.00402 -0.00001 0.00043 -0.00070 -0.00027 -0.00429 D3 -3.12102 -0.00000 0.00027 0.00041 0.00068 -3.12034 D4 -1.00661 0.00001 0.00034 0.00054 0.00088 -1.00572 D5 1.05337 -0.00001 0.00025 0.00048 0.00073 1.05410 D6 0.02707 -0.00000 0.00020 0.00058 0.00078 0.02784 D7 2.14148 0.00001 0.00027 0.00071 0.00098 2.14246 D8 -2.08173 -0.00000 0.00018 0.00064 0.00082 -2.08091 D9 -1.46608 -0.00160 -0.00000 0.00000 -0.00000 -1.46608 D10 1.70957 -0.00089 0.00022 -0.00036 -0.00014 1.70942 D11 -3.09504 0.00040 0.00006 0.00001 0.00007 -3.09497 D12 0.04984 0.00040 -0.00006 0.00010 0.00004 0.04988 D13 0.00870 -0.00039 -0.00018 0.00041 0.00023 0.00893 D14 -3.12960 -0.00039 -0.00030 0.00050 0.00020 -3.12940 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000951 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.044915D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3712 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1985 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3959 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3181 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0814 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0823 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.0343 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.8022 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.6464 -DE/DX = 0.0 ! ! A5 A(2,3,4) 122.8179 -DE/DX = 0.0 ! ! A6 A(2,3,12) 113.0449 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.1061 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.7755 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.8219 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.4024 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4143 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.0147 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8343 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1569 -DE/DX = 0.0 ! ! A15 A(8,7,10) 109.9886 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4097 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.869 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.2305 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.8211 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -57.6745 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.3536 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.5509 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 122.6976 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -119.2744 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -84.0 -DE/DX = -0.0016 ! ! D10 D(1,2,3,12) 97.951 -DE/DX = -0.0009 ! ! D11 D(2,3,4,5) -177.333 -DE/DX = 0.0004 ! ! D12 D(2,3,4,6) 2.8554 -DE/DX = 0.0004 ! ! D13 D(12,3,4,5) 0.4987 -DE/DX = -0.0004 ! ! D14 D(12,3,4,6) -179.3129 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03056576 RMS(Int)= 0.00976528 Iteration 2 RMS(Cart)= 0.00054876 RMS(Int)= 0.00975732 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00975732 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00975732 Iteration 1 RMS(Cart)= 0.01091101 RMS(Int)= 0.00347358 Iteration 2 RMS(Cart)= 0.00388993 RMS(Int)= 0.00385096 Iteration 3 RMS(Cart)= 0.00138542 RMS(Int)= 0.00414127 Iteration 4 RMS(Cart)= 0.00049324 RMS(Int)= 0.00425975 Iteration 5 RMS(Cart)= 0.00017558 RMS(Int)= 0.00430362 Iteration 6 RMS(Cart)= 0.00006250 RMS(Int)= 0.00431945 Iteration 7 RMS(Cart)= 0.00002225 RMS(Int)= 0.00432511 Iteration 8 RMS(Cart)= 0.00000792 RMS(Int)= 0.00432713 Iteration 9 RMS(Cart)= 0.00000282 RMS(Int)= 0.00432785 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00432810 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00432819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334680 -0.420185 0.299981 2 8 0 0.789341 0.337272 0.092236 3 6 0 1.959982 -0.001677 0.772741 4 6 0 2.162686 0.299538 2.040002 5 1 0 3.096745 0.029539 2.513500 6 1 0 1.415123 0.812072 2.631505 7 6 0 -1.473829 0.110955 -0.526254 8 1 0 -2.364412 -0.482852 -0.337797 9 1 0 -1.659685 1.157274 -0.277527 10 1 0 -1.214295 0.068379 -1.585782 11 8 0 -0.374423 -1.367231 1.033474 12 1 0 2.667249 -0.543084 0.156144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371248 0.000000 3 C 2.379943 1.395842 0.000000 4 C 3.127702 2.383547 1.318245 0.000000 5 H 4.108114 3.358769 2.079289 1.081465 0.000000 6 H 3.164850 2.657992 2.100967 1.082320 1.858531 7 C 1.504139 2.357051 3.673028 4.454827 5.489707 8 H 2.128496 3.286896 4.490569 5.173073 6.181963 9 H 2.139516 2.608995 3.943124 4.551612 5.628965 10 H 2.137409 2.627281 3.955197 4.960217 5.949008 11 O 1.198536 2.268392 2.717014 3.198147 4.023736 12 H 3.007885 2.075006 1.083301 2.124505 2.463634 6 7 8 9 10 6 H 0.000000 7 C 4.336941 0.000000 8 H 4.977797 1.086858 0.000000 9 H 4.246890 1.091417 1.786137 0.000000 10 H 5.025180 1.091683 1.784402 1.759430 0.000000 11 O 3.241225 2.413811 2.573435 3.121498 3.102719 12 H 3.087342 4.247583 5.056205 4.669223 4.298206 11 12 11 O 0.000000 12 H 3.271191 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4345089 2.4493407 2.1041109 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3987719530 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.68D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.006952 0.009956 0.003003 Rot= 0.999967 0.007102 -0.001300 0.003827 Ang= 0.94 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567436073 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100891 -0.001030015 -0.000262431 2 8 0.001031809 0.001857297 0.000019470 3 6 -0.002333177 -0.004017734 0.001645627 4 6 0.001264395 0.001591447 -0.000467300 5 1 0.000107594 0.000256652 -0.000027138 6 1 0.000136941 -0.000098075 0.000011281 7 6 0.000043743 -0.000032118 -0.000041658 8 1 0.000017567 0.000012641 -0.000007269 9 1 0.000028420 -0.000016327 0.000000185 10 1 -0.000012864 0.000010814 0.000035042 11 8 -0.000516597 0.000175565 -0.000362929 12 1 0.000333060 0.001289853 -0.000542882 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017734 RMS 0.001012581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002151399 RMS 0.000685555 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.01610 0.02266 0.03368 0.04199 Eigenvalues --- 0.04913 0.07039 0.07215 0.10255 0.12260 Eigenvalues --- 0.13883 0.14389 0.15843 0.16457 0.18748 Eigenvalues --- 0.21398 0.23296 0.26927 0.34193 0.34523 Eigenvalues --- 0.34600 0.34952 0.35350 0.35647 0.35897 Eigenvalues --- 0.36539 0.51530 0.63012 0.972971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.97425980D-04 EMin= 2.68818628D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02266604 RMS(Int)= 0.00041075 Iteration 2 RMS(Cart)= 0.00041427 RMS(Int)= 0.00012010 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012010 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000422 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59128 0.00083 0.00000 0.00186 0.00186 2.59314 R2 2.84241 -0.00006 0.00000 -0.00013 -0.00013 2.84228 R3 2.26490 -0.00034 0.00000 -0.00089 -0.00089 2.26401 R4 2.63776 0.00013 0.00000 -0.00192 -0.00192 2.63584 R5 2.49112 0.00017 0.00000 0.00018 0.00018 2.49130 R6 2.04714 -0.00012 0.00000 -0.00010 -0.00010 2.04704 R7 2.04367 0.00002 0.00000 0.00007 0.00007 2.04374 R8 2.04529 -0.00013 0.00000 -0.00039 -0.00039 2.04490 R9 2.05386 -0.00002 0.00000 -0.00008 -0.00008 2.05379 R10 2.06248 -0.00002 0.00000 -0.00008 -0.00008 2.06240 R11 2.06298 -0.00004 0.00000 -0.00003 -0.00003 2.06295 A1 1.92040 -0.00051 0.00000 -0.00223 -0.00223 1.91817 A2 2.16081 0.00088 0.00000 0.00257 0.00257 2.16339 A3 2.20196 -0.00038 0.00000 -0.00035 -0.00035 2.20161 A4 2.07084 0.00184 0.00000 0.00971 0.00971 2.08055 A5 2.14378 0.00127 0.00000 0.00873 0.00829 2.15207 A6 1.97297 -0.00092 0.00000 -0.00664 -0.00708 1.96589 A7 2.16636 -0.00032 0.00000 -0.00145 -0.00189 2.16447 A8 2.09054 -0.00000 0.00000 -0.00133 -0.00134 2.08921 A9 2.12630 0.00010 0.00000 0.00234 0.00234 2.12864 A10 2.06634 -0.00010 0.00000 -0.00102 -0.00102 2.06531 A11 1.90964 0.00001 0.00000 0.00023 0.00023 1.90987 A12 1.92017 -0.00004 0.00000 0.00010 0.00010 1.92028 A13 1.91698 0.00001 0.00000 -0.00011 -0.00011 1.91687 A14 1.92274 0.00001 0.00000 0.00041 0.00041 1.92315 A15 1.91961 -0.00000 0.00000 -0.00018 -0.00018 1.91943 A16 1.87450 -0.00000 0.00000 -0.00047 -0.00047 1.87403 D1 -3.13948 0.00003 0.00000 0.00490 0.00490 -3.13458 D2 -0.00429 -0.00001 0.00000 0.00457 0.00457 0.00028 D3 -3.12034 -0.00001 0.00000 0.00402 0.00402 -3.11632 D4 -1.00572 -0.00001 0.00000 0.00473 0.00473 -1.00099 D5 1.05411 -0.00002 0.00000 0.00416 0.00416 1.05827 D6 0.02784 0.00002 0.00000 0.00434 0.00434 0.03219 D7 2.14246 0.00002 0.00000 0.00506 0.00506 2.14752 D8 -2.08090 0.00001 0.00000 0.00448 0.00448 -2.07641 D9 -1.36136 -0.00215 0.00000 0.00000 0.00000 -1.36136 D10 1.76730 0.00014 0.00000 0.05344 0.05338 1.82067 D11 -3.12101 0.00151 0.00000 0.02552 0.02554 -3.09546 D12 0.02385 0.00130 0.00000 0.03020 0.03022 0.05407 D13 0.03497 -0.00103 0.00000 -0.03385 -0.03387 0.00110 D14 -3.10336 -0.00124 0.00000 -0.02917 -0.02919 -3.13255 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.065558 0.001800 NO RMS Displacement 0.022551 0.001200 NO Predicted change in Energy=-9.950502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347125 -0.423844 0.306704 2 8 0 0.784198 0.324728 0.099900 3 6 0 1.955292 -0.009639 0.779816 4 6 0 2.170487 0.295404 2.044197 5 1 0 3.117791 0.045202 2.502083 6 1 0 1.421034 0.787161 2.650385 7 6 0 -1.475158 0.110502 -0.532487 8 1 0 -2.373351 -0.471524 -0.343639 9 1 0 -1.650922 1.161522 -0.296773 10 1 0 -1.209317 0.053579 -1.589761 11 8 0 -0.400975 -1.364698 1.046470 12 1 0 2.677850 -0.508393 0.145327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372232 0.000000 3 C 2.386739 1.394829 0.000000 4 C 3.142383 2.388085 1.318340 0.000000 5 H 4.128600 3.360696 2.078609 1.081501 0.000000 6 H 3.175808 2.669153 2.102225 1.082114 1.857817 7 C 1.504070 2.355949 3.674855 4.468134 5.505276 8 H 2.128571 3.286467 4.495847 5.190030 6.206270 9 H 2.139499 2.605260 3.941502 4.564369 5.640956 10 H 2.137263 2.627276 3.953941 4.968623 5.955429 11 O 1.198064 2.270416 2.731169 3.219288 4.060584 12 H 3.030456 2.069317 1.083246 2.123491 2.460551 6 7 8 9 10 6 H 0.000000 7 C 4.356199 0.000000 8 H 4.994579 1.086816 0.000000 9 H 4.273499 1.091373 1.786320 0.000000 10 H 5.043385 1.091668 1.784245 1.759082 0.000000 11 O 3.243880 2.413128 2.573019 3.122251 3.100748 12 H 3.087614 4.253227 5.074947 4.660722 4.293765 11 12 11 O 0.000000 12 H 3.320314 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4457382 2.4365654 2.0909431 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1588068581 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.008685 -0.008668 0.005902 Rot= 0.999992 0.002962 0.000442 0.002719 Ang= 0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567535360 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231153 -0.000330400 -0.000522857 2 8 -0.000185251 0.000930541 0.000567294 3 6 -0.000329353 -0.001251454 0.000076028 4 6 0.000326091 0.000644018 -0.000114786 5 1 -0.000011042 0.000000489 -0.000025507 6 1 -0.000021000 -0.000006749 -0.000010328 7 6 -0.000030025 0.000042525 -0.000071959 8 1 -0.000003953 0.000003595 0.000007601 9 1 -0.000010687 -0.000010194 0.000024767 10 1 0.000001739 -0.000023388 0.000015123 11 8 0.000034424 -0.000032547 0.000057128 12 1 -0.000002097 0.000033565 -0.000002504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251454 RMS 0.000328730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930991 RMS 0.000184455 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.93D-05 DEPred=-9.95D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-02 DXNew= 4.2437D-01 2.4783D-01 Trust test= 9.98D-01 RLast= 8.26D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.01608 0.02239 0.03365 0.04187 Eigenvalues --- 0.04914 0.07035 0.07216 0.10270 0.12255 Eigenvalues --- 0.13880 0.14386 0.15843 0.16457 0.18800 Eigenvalues --- 0.21448 0.23427 0.26925 0.34247 0.34532 Eigenvalues --- 0.34603 0.35001 0.35353 0.35651 0.35896 Eigenvalues --- 0.36617 0.51576 0.63004 0.973011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.57306173D-07 EMin= 2.68840437D-04 Quartic linear search produced a step of 0.00893. Iteration 1 RMS(Cart)= 0.00152955 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59314 -0.00007 0.00002 -0.00021 -0.00019 2.59295 R2 2.84228 0.00005 -0.00000 0.00016 0.00016 2.84244 R3 2.26401 0.00006 -0.00001 0.00011 0.00011 2.26412 R4 2.63584 0.00007 -0.00002 0.00032 0.00030 2.63615 R5 2.49130 0.00005 0.00000 0.00005 0.00005 2.49135 R6 2.04704 -0.00002 -0.00000 -0.00007 -0.00007 2.04697 R7 2.04374 -0.00002 0.00000 -0.00006 -0.00006 2.04368 R8 2.04490 0.00001 -0.00000 0.00002 0.00001 2.04491 R9 2.05379 0.00000 -0.00000 0.00000 0.00000 2.05379 R10 2.06240 -0.00000 -0.00000 -0.00003 -0.00003 2.06237 R11 2.06295 -0.00001 -0.00000 -0.00001 -0.00001 2.06294 A1 1.91817 0.00005 -0.00002 0.00022 0.00020 1.91837 A2 2.16339 -0.00007 0.00002 -0.00018 -0.00016 2.16323 A3 2.20161 0.00002 -0.00000 -0.00004 -0.00004 2.20156 A4 2.08055 -0.00012 0.00009 -0.00054 -0.00045 2.08010 A5 2.15207 -0.00002 0.00007 -0.00017 -0.00010 2.15197 A6 1.96589 0.00001 -0.00006 -0.00009 -0.00016 1.96573 A7 2.16447 -0.00001 -0.00002 0.00023 0.00021 2.16468 A8 2.08921 -0.00001 -0.00001 -0.00003 -0.00004 2.08917 A9 2.12864 -0.00002 0.00002 -0.00017 -0.00015 2.12849 A10 2.06531 0.00003 -0.00001 0.00020 0.00019 2.06550 A11 1.90987 -0.00000 0.00000 -0.00011 -0.00011 1.90976 A12 1.92028 -0.00001 0.00000 0.00009 0.00010 1.92037 A13 1.91687 -0.00001 -0.00000 -0.00017 -0.00017 1.91670 A14 1.92315 -0.00001 0.00000 0.00001 0.00001 1.92316 A15 1.91943 0.00000 -0.00000 -0.00012 -0.00012 1.91931 A16 1.87403 0.00003 -0.00000 0.00031 0.00030 1.87433 D1 -3.13458 0.00001 0.00004 0.00087 0.00091 -3.13367 D2 0.00028 0.00002 0.00004 0.00089 0.00093 0.00121 D3 -3.11632 0.00001 0.00004 0.00220 0.00224 -3.11408 D4 -1.00099 -0.00001 0.00004 0.00220 0.00224 -0.99874 D5 1.05827 0.00001 0.00004 0.00253 0.00257 1.06083 D6 0.03219 0.00000 0.00004 0.00218 0.00222 0.03440 D7 2.14752 -0.00002 0.00005 0.00218 0.00222 2.14974 D8 -2.07641 0.00001 0.00004 0.00251 0.00255 -2.07387 D9 -1.36136 -0.00093 0.00000 0.00000 -0.00000 -1.36136 D10 1.82067 -0.00048 0.00048 0.00065 0.00112 1.82180 D11 -3.09546 0.00025 0.00023 0.00022 0.00044 -3.09502 D12 0.05407 0.00026 0.00027 0.00067 0.00094 0.05501 D13 0.00110 -0.00025 -0.00030 -0.00052 -0.00082 0.00028 D14 -3.13255 -0.00024 -0.00026 -0.00006 -0.00032 -3.13287 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004886 0.001800 NO RMS Displacement 0.001529 0.001200 NO Predicted change in Energy=-1.380470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346921 -0.423199 0.306757 2 8 0 0.784093 0.325701 0.100129 3 6 0 1.955284 -0.009354 0.779868 4 6 0 2.170412 0.294772 2.044509 5 1 0 3.117795 0.044519 2.502127 6 1 0 1.420536 0.785401 2.651101 7 6 0 -1.475209 0.110454 -0.532682 8 1 0 -2.373638 -0.470631 -0.342052 9 1 0 -1.650106 1.162025 -0.298868 10 1 0 -1.210118 0.050993 -1.589998 11 8 0 -0.400419 -1.363991 1.046717 12 1 0 2.678094 -0.506690 0.144614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372130 0.000000 3 C 2.386473 1.394990 0.000000 4 C 3.142010 2.388189 1.318366 0.000000 5 H 4.128277 3.360777 2.078584 1.081470 0.000000 6 H 3.174991 2.669053 2.102167 1.082121 1.857900 7 C 1.504153 2.356104 3.674972 4.468381 5.505461 8 H 2.128563 3.286477 4.495670 5.189402 6.205689 9 H 2.139627 2.604603 3.941400 4.565073 5.641566 10 H 2.137206 2.628473 3.954703 4.969613 5.956204 11 O 1.198120 2.270277 2.730493 3.218114 4.059551 12 H 3.030509 2.069323 1.083210 2.123601 2.460698 6 7 8 9 10 6 H 0.000000 7 C 4.356302 0.000000 8 H 4.993229 1.086818 0.000000 9 H 4.274693 1.091357 1.786317 0.000000 10 H 5.044464 1.091663 1.784164 1.759261 0.000000 11 O 3.241884 2.413226 2.573006 3.122990 3.100009 12 H 3.087626 4.253178 5.075248 4.659893 4.293959 11 12 11 O 0.000000 12 H 3.320542 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4478327 2.4368566 2.0910274 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1625990274 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.74D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000145 0.000639 0.000210 Rot= 1.000000 -0.000056 0.000004 -0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567535507 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172185 -0.000380859 -0.000475123 2 8 -0.000113909 0.000874799 0.000596573 3 6 -0.000342776 -0.001093175 0.000062024 4 6 0.000282090 0.000598059 -0.000170317 5 1 0.000002508 -0.000002823 -0.000007462 6 1 -0.000000707 0.000000372 -0.000006344 7 6 -0.000001057 0.000012504 -0.000019736 8 1 -0.000004051 0.000000471 0.000002812 9 1 -0.000002979 -0.000004221 0.000006434 10 1 0.000000932 -0.000005401 0.000005976 11 8 0.000003318 -0.000000624 0.000003560 12 1 0.000004445 0.000000897 0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093175 RMS 0.000303594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918634 RMS 0.000178871 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 48 out of 61 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 DE= -1.47D-07 DEPred=-1.38D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.21D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00027 0.01598 0.02251 0.03396 0.04178 Eigenvalues --- 0.04912 0.06860 0.07185 0.10389 0.12145 Eigenvalues --- 0.13918 0.14324 0.15844 0.16438 0.18679 Eigenvalues --- 0.21467 0.23333 0.26911 0.33478 0.34537 Eigenvalues --- 0.34609 0.34766 0.35335 0.35681 0.35894 Eigenvalues --- 0.36339 0.51838 0.62713 0.972891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.75162668D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99070 0.00930 Iteration 1 RMS(Cart)= 0.00006359 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59295 -0.00000 0.00000 -0.00002 -0.00002 2.59293 R2 2.84244 0.00001 -0.00000 0.00004 0.00004 2.84248 R3 2.26412 0.00000 -0.00000 0.00001 0.00001 2.26412 R4 2.63615 0.00001 -0.00000 0.00004 0.00004 2.63618 R5 2.49135 0.00001 -0.00000 0.00001 0.00001 2.49136 R6 2.04697 0.00000 0.00000 0.00000 0.00000 2.04697 R7 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R8 2.04491 -0.00000 -0.00000 -0.00001 -0.00001 2.04490 R9 2.05379 0.00000 -0.00000 0.00001 0.00001 2.05380 R10 2.06237 -0.00000 0.00000 -0.00001 -0.00001 2.06236 R11 2.06294 -0.00001 0.00000 -0.00002 -0.00002 2.06292 A1 1.91837 0.00000 -0.00000 0.00001 0.00001 1.91838 A2 2.16323 -0.00001 0.00000 -0.00002 -0.00002 2.16321 A3 2.20156 0.00000 0.00000 0.00001 0.00001 2.20157 A4 2.08010 -0.00000 0.00000 -0.00002 -0.00002 2.08008 A5 2.15197 0.00000 0.00000 0.00003 0.00003 2.15200 A6 1.96573 0.00001 0.00000 0.00000 0.00000 1.96573 A7 2.16468 -0.00002 -0.00000 -0.00003 -0.00003 2.16465 A8 2.08917 -0.00001 0.00000 -0.00007 -0.00007 2.08910 A9 2.12849 -0.00000 0.00000 -0.00002 -0.00001 2.12848 A10 2.06550 0.00001 -0.00000 0.00008 0.00008 2.06558 A11 1.90976 0.00000 0.00000 -0.00002 -0.00002 1.90974 A12 1.92037 -0.00000 -0.00000 -0.00002 -0.00002 1.92035 A13 1.91670 -0.00000 0.00000 -0.00002 -0.00002 1.91668 A14 1.92316 -0.00000 -0.00000 -0.00005 -0.00005 1.92311 A15 1.91931 0.00000 0.00000 0.00001 0.00001 1.91932 A16 1.87433 0.00001 -0.00000 0.00009 0.00009 1.87443 D1 -3.13367 0.00000 -0.00001 0.00006 0.00006 -3.13362 D2 0.00121 0.00000 -0.00001 0.00008 0.00007 0.00129 D3 -3.11408 0.00000 -0.00002 0.00001 -0.00001 -3.11410 D4 -0.99874 -0.00000 -0.00002 -0.00008 -0.00010 -0.99884 D5 1.06083 0.00000 -0.00002 0.00002 -0.00001 1.06083 D6 0.03440 0.00000 -0.00002 -0.00001 -0.00003 0.03437 D7 2.14974 -0.00000 -0.00002 -0.00009 -0.00011 2.14963 D8 -2.07387 0.00000 -0.00002 -0.00000 -0.00003 -2.07389 D9 -1.36136 -0.00092 0.00000 0.00000 -0.00000 -1.36136 D10 1.82180 -0.00051 -0.00001 0.00006 0.00005 1.82185 D11 -3.09502 0.00023 -0.00000 0.00003 0.00003 -3.09499 D12 0.05501 0.00023 -0.00001 -0.00000 -0.00001 0.05500 D13 0.00028 -0.00023 0.00001 -0.00004 -0.00003 0.00026 D14 -3.13287 -0.00023 0.00000 -0.00007 -0.00007 -3.13294 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-3.005009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3721 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1981 -DE/DX = 0.0 ! ! R4 R(2,3) 1.395 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3184 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0832 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0821 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.9147 -DE/DX = 0.0 ! ! A2 A(2,1,11) 123.9438 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1403 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.1809 -DE/DX = 0.0 ! ! A5 A(2,3,4) 123.2989 -DE/DX = 0.0 ! ! A6 A(2,3,12) 112.628 -DE/DX = 0.0 ! ! A7 A(4,3,12) 124.0271 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.7005 -DE/DX = 0.0 ! ! A9 A(3,4,6) 121.9534 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3444 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4212 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.0292 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8188 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.189 -DE/DX = 0.0 ! ! A15 A(8,7,10) 109.9684 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3915 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.5461 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.0695 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.4238 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -57.2238 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.7813 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.9711 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 123.1711 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -118.8238 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -78.0 -DE/DX = -0.0009 ! ! D10 D(1,2,3,12) 104.3813 -DE/DX = -0.0005 ! ! D11 D(2,3,4,5) -177.3315 -DE/DX = 0.0002 ! ! D12 D(2,3,4,6) 3.1519 -DE/DX = 0.0002 ! ! D13 D(12,3,4,5) 0.0162 -DE/DX = -0.0002 ! ! D14 D(12,3,4,6) -179.5004 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03056668 RMS(Int)= 0.00977096 Iteration 2 RMS(Cart)= 0.00054979 RMS(Int)= 0.00976304 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00976304 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00976304 Iteration 1 RMS(Cart)= 0.01091784 RMS(Int)= 0.00348004 Iteration 2 RMS(Cart)= 0.00389646 RMS(Int)= 0.00385836 Iteration 3 RMS(Cart)= 0.00138947 RMS(Int)= 0.00414979 Iteration 4 RMS(Cart)= 0.00049534 RMS(Int)= 0.00426889 Iteration 5 RMS(Cart)= 0.00017657 RMS(Int)= 0.00431306 Iteration 6 RMS(Cart)= 0.00006294 RMS(Int)= 0.00432902 Iteration 7 RMS(Cart)= 0.00002243 RMS(Int)= 0.00433473 Iteration 8 RMS(Cart)= 0.00000800 RMS(Int)= 0.00433677 Iteration 9 RMS(Cart)= 0.00000285 RMS(Int)= 0.00433750 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00433776 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.00433785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339149 -0.400407 0.321314 2 8 0 0.794670 0.332235 0.075323 3 6 0 1.969554 0.017073 0.758255 4 6 0 2.152093 0.269060 2.039479 5 1 0 3.094583 0.016961 2.506104 6 1 0 1.380022 0.717998 2.650602 7 6 0 -1.471268 0.106431 -0.529575 8 1 0 -2.371606 -0.460716 -0.308240 9 1 0 -1.637698 1.167692 -0.336730 10 1 0 -1.215579 0.002792 -1.585847 11 8 0 -0.392136 -1.310363 1.099012 12 1 0 2.706317 -0.458756 0.122523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372160 0.000000 3 C 2.386486 1.395018 0.000000 4 C 3.099445 2.388409 1.318466 0.000000 5 H 4.091213 3.361204 2.078621 1.081472 0.000000 6 H 3.103540 2.668991 2.102337 1.082179 1.857970 7 C 1.504191 2.356133 3.675016 4.444685 5.483643 8 H 2.128581 3.286518 4.495705 5.148612 6.166679 9 H 2.139670 2.604648 3.941470 4.562502 5.639182 10 H 2.137279 2.628521 3.954755 4.955310 5.943212 11 O 1.198183 2.270369 2.730527 3.138814 3.987343 12 H 3.052505 2.069369 1.083230 2.124053 2.461405 6 7 8 9 10 6 H 0.000000 7 C 4.314788 0.000000 8 H 4.921263 1.086856 0.000000 9 H 4.270013 1.091404 1.786378 0.000000 10 H 5.019578 1.091709 1.784242 1.759394 0.000000 11 O 3.108412 2.413323 2.573045 3.123066 3.100146 12 H 3.087878 4.265780 5.096162 4.661192 4.302653 11 12 11 O 0.000000 12 H 3.358448 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4227969 2.4750986 2.1062900 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5601686052 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.006397 0.010931 0.003759 Rot= 0.999965 0.007241 -0.001308 0.004000 Ang= 0.96 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567338846 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203793 -0.000719254 0.000040040 2 8 0.001124472 0.001325996 -0.000325211 3 6 -0.001990908 -0.003444698 0.001312651 4 6 0.000991397 0.001261745 -0.000157712 5 1 0.000109872 0.000259607 -0.000042487 6 1 0.000195677 -0.000111258 -0.000011329 7 6 0.000051319 -0.000045084 -0.000050226 8 1 0.000013471 0.000012085 -0.000004802 9 1 0.000029687 -0.000020694 0.000009022 10 1 -0.000012076 0.000012712 0.000034496 11 8 -0.000546474 0.000141828 -0.000340708 12 1 0.000237356 0.001327016 -0.000463735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003444698 RMS 0.000857177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001947865 RMS 0.000637024 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.01598 0.02251 0.03396 0.04177 Eigenvalues --- 0.04912 0.06861 0.07185 0.10386 0.12145 Eigenvalues --- 0.13921 0.14325 0.15845 0.16438 0.18678 Eigenvalues --- 0.21465 0.23333 0.26911 0.33474 0.34537 Eigenvalues --- 0.34609 0.34764 0.35335 0.35680 0.35894 Eigenvalues --- 0.36338 0.51838 0.62713 0.972891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.00946151D-04 EMin= 2.70638813D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351120 RMS(Int)= 0.00041319 Iteration 2 RMS(Cart)= 0.00042652 RMS(Int)= 0.00011934 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011934 Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000344 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59301 0.00083 0.00000 0.00150 0.00150 2.59451 R2 2.84251 -0.00007 0.00000 0.00024 0.00024 2.84275 R3 2.26424 -0.00030 0.00000 -0.00075 -0.00075 2.26349 R4 2.63620 0.00009 0.00000 -0.00180 -0.00180 2.63441 R5 2.49154 0.00024 0.00000 0.00047 0.00047 2.49201 R6 2.04701 -0.00015 0.00000 -0.00016 -0.00016 2.04685 R7 2.04369 0.00002 0.00000 0.00003 0.00003 2.04371 R8 2.04502 -0.00019 0.00000 -0.00064 -0.00064 2.04438 R9 2.05386 -0.00002 0.00000 0.00003 0.00003 2.05389 R10 2.06246 -0.00002 0.00000 -0.00012 -0.00012 2.06233 R11 2.06303 -0.00004 0.00000 -0.00023 -0.00023 2.06280 A1 1.91834 -0.00052 0.00000 -0.00201 -0.00201 1.91633 A2 2.16325 0.00092 0.00000 0.00242 0.00242 2.16566 A3 2.20158 -0.00040 0.00000 -0.00041 -0.00041 2.20117 A4 2.08005 0.00195 0.00000 0.00978 0.00978 2.08982 A5 2.15214 0.00140 0.00000 0.00953 0.00909 2.16122 A6 1.96574 -0.00100 0.00000 -0.00701 -0.00745 1.95829 A7 2.16530 -0.00039 0.00000 -0.00226 -0.00270 2.16260 A8 2.08908 -0.00005 0.00000 -0.00255 -0.00255 2.08653 A9 2.12854 0.00014 0.00000 0.00265 0.00265 2.13119 A10 2.06553 -0.00009 0.00000 -0.00013 -0.00013 2.06540 A11 1.90970 0.00001 0.00000 0.00002 0.00002 1.90971 A12 1.92033 -0.00005 0.00000 -0.00030 -0.00030 1.92003 A13 1.91671 0.00002 0.00000 -0.00008 -0.00008 1.91663 A14 1.92315 0.00001 0.00000 -0.00018 -0.00018 1.92296 A15 1.91932 -0.00000 0.00000 0.00008 0.00008 1.91940 A16 1.87442 0.00001 0.00000 0.00048 0.00048 1.87490 D1 -3.13362 0.00005 0.00000 0.00671 0.00671 -3.12690 D2 0.00129 0.00001 0.00000 0.00687 0.00688 0.00816 D3 -3.11410 -0.00001 0.00000 0.00224 0.00224 -3.11185 D4 -0.99884 -0.00001 0.00000 0.00184 0.00184 -0.99700 D5 1.06084 -0.00002 0.00000 0.00219 0.00219 1.06302 D6 0.03437 0.00002 0.00000 0.00207 0.00207 0.03644 D7 2.14963 0.00002 0.00000 0.00166 0.00166 2.15129 D8 -2.07388 0.00000 0.00000 0.00201 0.00201 -2.07187 D9 -1.25664 -0.00151 0.00000 0.00000 0.00000 -1.25664 D10 1.87984 0.00047 0.00000 0.05343 0.05338 1.93321 D11 -3.12101 0.00136 0.00000 0.02599 0.02600 -3.09501 D12 0.02898 0.00113 0.00000 0.03007 0.03008 0.05906 D13 0.02628 -0.00085 0.00000 -0.03353 -0.03354 -0.00726 D14 -3.10691 -0.00108 0.00000 -0.02945 -0.02947 -3.13638 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.067294 0.001800 NO RMS Displacement 0.023377 0.001200 NO Predicted change in Energy=-1.012193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352260 -0.402704 0.328421 2 8 0 0.789027 0.320197 0.083711 3 6 0 1.964430 0.008631 0.765459 4 6 0 2.161243 0.264139 2.044126 5 1 0 3.117148 0.031869 2.493466 6 1 0 1.389808 0.691971 2.670405 7 6 0 -1.472765 0.105662 -0.537033 8 1 0 -2.380264 -0.450437 -0.316835 9 1 0 -1.630526 1.170338 -0.356489 10 1 0 -1.209646 -0.011861 -1.589897 11 8 0 -0.420083 -1.304659 1.113641 12 1 0 2.713692 -0.423145 0.113248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372955 0.000000 3 C 2.393167 1.394067 0.000000 4 C 3.115449 2.393605 1.318716 0.000000 5 H 4.112549 3.363063 2.077332 1.081485 0.000000 6 H 3.117371 2.681443 2.103797 1.081839 1.857618 7 C 1.504320 2.355218 3.676984 4.460214 5.500606 8 H 2.128716 3.286140 4.500940 5.168175 6.192894 9 H 2.139516 2.602068 3.941071 4.578391 5.653208 10 H 2.137244 2.627912 3.952578 4.964392 5.949530 11 O 1.197787 2.272193 2.744424 3.160724 4.025199 12 H 3.073561 2.063435 1.083145 2.122699 2.456675 6 7 8 9 10 6 H 0.000000 7 C 4.338864 0.000000 8 H 4.943899 1.086870 0.000000 9 H 4.302713 1.091338 1.786222 0.000000 10 H 5.040110 1.091588 1.784203 1.759553 0.000000 11 O 3.112194 2.412855 2.572599 3.122829 3.099008 12 H 3.087912 4.269535 5.112153 4.651030 4.296794 11 12 11 O 0.000000 12 H 3.405643 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4385146 2.4615117 2.0918303 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3052213315 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.72D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.009080 -0.008080 0.006407 Rot= 0.999990 0.003278 0.000466 0.002983 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567439660 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052775 -0.000054358 -0.000196141 2 8 0.000005806 0.000317061 0.000139114 3 6 -0.000147981 -0.000453591 0.000040159 4 6 0.000100787 0.000216494 -0.000103677 5 1 -0.000010882 0.000022563 0.000032979 6 1 -0.000011486 -0.000022516 0.000037294 7 6 0.000002681 -0.000060642 0.000102262 8 1 0.000025606 -0.000000215 -0.000010401 9 1 0.000012508 0.000022791 -0.000032346 10 1 -0.000004643 0.000025277 -0.000033778 11 8 0.000026272 -0.000036797 0.000048334 12 1 -0.000051442 0.000023932 -0.000023799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453591 RMS 0.000116845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274081 RMS 0.000066475 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.01D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 4.2437D-01 2.4760D-01 Trust test= 9.96D-01 RLast= 8.25D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.01597 0.02235 0.03388 0.04161 Eigenvalues --- 0.04913 0.06861 0.07185 0.10405 0.12159 Eigenvalues --- 0.13902 0.14331 0.15842 0.16437 0.18657 Eigenvalues --- 0.21494 0.23530 0.26932 0.33484 0.34547 Eigenvalues --- 0.34613 0.34774 0.35336 0.35682 0.35894 Eigenvalues --- 0.36339 0.52051 0.62708 0.972911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.48468908D-07 EMin= 2.70625528D-04 Quartic linear search produced a step of 0.00644. Iteration 1 RMS(Cart)= 0.00179325 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59451 -0.00006 0.00001 -0.00010 -0.00009 2.59442 R2 2.84275 -0.00005 0.00000 -0.00021 -0.00020 2.84255 R3 2.26349 0.00006 -0.00000 0.00010 0.00009 2.26358 R4 2.63441 -0.00006 -0.00001 0.00003 0.00002 2.63443 R5 2.49201 0.00002 0.00000 -0.00000 -0.00000 2.49201 R6 2.04685 -0.00003 -0.00000 -0.00009 -0.00010 2.04675 R7 2.04371 -0.00000 0.00000 0.00001 0.00001 2.04372 R8 2.04438 0.00002 -0.00000 0.00006 0.00005 2.04443 R9 2.05389 -0.00002 0.00000 -0.00007 -0.00007 2.05382 R10 2.06233 0.00002 -0.00000 0.00001 0.00001 2.06234 R11 2.06280 0.00003 -0.00000 0.00013 0.00013 2.06293 A1 1.91633 0.00003 -0.00001 0.00015 0.00014 1.91647 A2 2.16566 -0.00005 0.00002 -0.00015 -0.00014 2.16553 A3 2.20117 0.00002 -0.00000 -0.00000 -0.00001 2.20117 A4 2.08982 -0.00017 0.00006 -0.00065 -0.00059 2.08923 A5 2.16122 -0.00001 0.00006 -0.00009 -0.00004 2.16119 A6 1.95829 -0.00005 -0.00005 -0.00034 -0.00039 1.95790 A7 2.16260 0.00005 -0.00002 0.00040 0.00038 2.16298 A8 2.08653 0.00004 -0.00002 0.00031 0.00029 2.08682 A9 2.13119 0.00000 0.00002 0.00001 0.00003 2.13122 A10 2.06540 -0.00004 -0.00000 -0.00032 -0.00033 2.06508 A11 1.90971 -0.00001 0.00000 0.00002 0.00002 1.90974 A12 1.92003 0.00001 -0.00000 0.00030 0.00030 1.92033 A13 1.91663 0.00003 -0.00000 -0.00007 -0.00007 1.91656 A14 1.92296 0.00001 -0.00000 0.00034 0.00034 1.92331 A15 1.91940 -0.00001 0.00000 -0.00021 -0.00021 1.91920 A16 1.87490 -0.00004 0.00000 -0.00040 -0.00040 1.87451 D1 -3.12690 0.00000 0.00004 0.00046 0.00050 -3.12640 D2 0.00816 0.00000 0.00004 0.00040 0.00044 0.00860 D3 -3.11185 -0.00000 0.00001 0.00284 0.00285 -3.10900 D4 -0.99700 0.00002 0.00001 0.00347 0.00348 -0.99352 D5 1.06302 -0.00001 0.00001 0.00312 0.00314 1.06616 D6 0.03644 -0.00001 0.00001 0.00290 0.00292 0.03935 D7 2.15129 0.00001 0.00001 0.00353 0.00355 2.15484 D8 -2.07187 -0.00001 0.00001 0.00319 0.00320 -2.06867 D9 -1.25664 -0.00027 0.00000 0.00000 -0.00000 -1.25664 D10 1.93321 -0.00013 0.00034 0.00059 0.00094 1.93415 D11 -3.09501 0.00009 0.00017 0.00036 0.00053 -3.09448 D12 0.05906 0.00011 0.00019 0.00111 0.00130 0.06036 D13 -0.00726 -0.00007 -0.00022 -0.00032 -0.00054 -0.00780 D14 -3.13638 -0.00006 -0.00019 0.00042 0.00023 -3.13615 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005217 0.001800 NO RMS Displacement 0.001793 0.001200 NO Predicted change in Energy=-1.785569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.351909 -0.402250 0.328328 2 8 0 0.789013 0.321182 0.083761 3 6 0 1.964323 0.009028 0.765425 4 6 0 2.160955 0.263594 2.044308 5 1 0 3.116842 0.031505 2.493787 6 1 0 1.389065 0.689931 2.671094 7 6 0 -1.472688 0.105582 -0.536898 8 1 0 -2.380543 -0.449056 -0.314668 9 1 0 -1.628920 1.170934 -0.358991 10 1 0 -1.210841 -0.014621 -1.589846 11 8 0 -0.419161 -1.304427 1.113416 12 1 0 2.713669 -0.421401 0.112505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372905 0.000000 3 C 2.392725 1.394079 0.000000 4 C 3.114870 2.393592 1.318716 0.000000 5 H 4.112127 3.363172 2.077509 1.081488 0.000000 6 H 3.116472 2.681479 2.103836 1.081868 1.857465 7 C 1.504212 2.355205 3.676738 4.459927 5.500392 8 H 2.128612 3.286046 4.500477 5.166995 6.191897 9 H 2.139643 2.600867 3.940270 4.578456 5.653220 10 H 2.137151 2.629285 3.953419 4.965228 5.950380 11 O 1.197835 2.272109 2.743585 3.159469 4.024109 12 H 3.073225 2.063142 1.083094 2.122869 2.457270 6 7 8 9 10 6 H 0.000000 7 C 4.338467 0.000000 8 H 4.941862 1.086835 0.000000 9 H 4.303605 1.091345 1.786412 0.000000 10 H 5.040984 1.091656 1.784101 1.759356 0.000000 11 O 3.110226 2.412795 2.572567 3.123926 3.098061 12 H 3.088043 4.269076 5.112165 4.649292 4.297121 11 12 11 O 0.000000 12 H 3.405316 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4397763 2.4621964 2.0922205 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3178464506 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.72D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000210 0.000594 0.000077 Rot= 1.000000 -0.000141 -0.000004 -0.000084 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567439848 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046472 -0.000095754 -0.000141262 2 8 -0.000022692 0.000257598 0.000175845 3 6 -0.000097375 -0.000323657 0.000012981 4 6 0.000081147 0.000173226 -0.000060889 5 1 -0.000004267 0.000005005 0.000006560 6 1 -0.000000049 -0.000001731 0.000005309 7 6 -0.000005435 -0.000014208 0.000016056 8 1 0.000002131 0.000000142 -0.000004511 9 1 0.000003272 0.000004234 -0.000004299 10 1 -0.000001312 0.000004066 -0.000004946 11 8 0.000001021 -0.000007153 0.000002697 12 1 -0.000002913 -0.000001768 -0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323657 RMS 0.000088911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264389 RMS 0.000051628 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 49 out of 61 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 DE= -1.88D-07 DEPred=-1.79D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.15D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00027 0.01605 0.02257 0.03344 0.04142 Eigenvalues --- 0.04919 0.06691 0.07180 0.10318 0.11900 Eigenvalues --- 0.13753 0.14267 0.15840 0.16421 0.18671 Eigenvalues --- 0.21493 0.24047 0.26814 0.33482 0.34525 Eigenvalues --- 0.34600 0.34858 0.35350 0.35656 0.35895 Eigenvalues --- 0.36345 0.51774 0.62737 0.972001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.25661513D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96107 0.03893 Iteration 1 RMS(Cart)= 0.00009761 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59442 -0.00001 0.00000 -0.00003 -0.00002 2.59439 R2 2.84255 -0.00000 0.00001 -0.00003 -0.00002 2.84253 R3 2.26358 0.00001 -0.00000 0.00002 0.00001 2.26359 R4 2.63443 -0.00001 -0.00000 -0.00000 -0.00001 2.63442 R5 2.49201 -0.00000 0.00000 -0.00001 -0.00001 2.49200 R6 2.04675 0.00000 0.00000 -0.00000 0.00000 2.04675 R7 2.04372 -0.00000 -0.00000 -0.00001 -0.00001 2.04371 R8 2.04443 0.00000 -0.00000 0.00001 0.00001 2.04444 R9 2.05382 -0.00000 0.00000 -0.00001 -0.00001 2.05381 R10 2.06234 0.00000 -0.00000 0.00001 0.00001 2.06236 R11 2.06293 0.00000 -0.00001 0.00002 0.00001 2.06295 A1 1.91647 0.00001 -0.00001 0.00005 0.00004 1.91651 A2 2.16553 -0.00001 0.00001 -0.00002 -0.00002 2.16551 A3 2.20117 -0.00000 0.00000 -0.00003 -0.00002 2.20114 A4 2.08923 0.00000 0.00002 -0.00001 0.00001 2.08925 A5 2.16119 0.00000 0.00000 -0.00000 -0.00000 2.16118 A6 1.95790 -0.00000 0.00002 -0.00005 -0.00004 1.95786 A7 2.16298 -0.00000 -0.00001 0.00005 0.00004 2.16302 A8 2.08682 0.00001 -0.00001 0.00009 0.00008 2.08689 A9 2.13122 -0.00000 -0.00000 0.00000 0.00000 2.13122 A10 2.06508 -0.00001 0.00001 -0.00009 -0.00008 2.06500 A11 1.90974 0.00000 -0.00000 0.00004 0.00004 1.90977 A12 1.92033 -0.00000 -0.00001 0.00001 -0.00000 1.92033 A13 1.91656 0.00000 0.00000 0.00002 0.00003 1.91658 A14 1.92331 0.00000 -0.00001 0.00004 0.00003 1.92334 A15 1.91920 -0.00000 0.00001 -0.00002 -0.00001 1.91918 A16 1.87451 -0.00001 0.00002 -0.00010 -0.00008 1.87442 D1 -3.12640 -0.00000 -0.00002 -0.00006 -0.00008 -3.12648 D2 0.00860 -0.00000 -0.00002 -0.00009 -0.00011 0.00849 D3 -3.10900 -0.00000 -0.00011 -0.00006 -0.00017 -3.10917 D4 -0.99352 0.00000 -0.00014 0.00002 -0.00011 -0.99363 D5 1.06616 -0.00000 -0.00012 -0.00008 -0.00020 1.06596 D6 0.03935 -0.00000 -0.00011 -0.00003 -0.00014 0.03921 D7 2.15484 0.00000 -0.00014 0.00006 -0.00008 2.15475 D8 -2.06867 -0.00000 -0.00012 -0.00004 -0.00017 -2.06884 D9 -1.25664 -0.00026 0.00000 0.00000 -0.00000 -1.25664 D10 1.93415 -0.00015 -0.00004 0.00005 0.00001 1.93416 D11 -3.09448 0.00007 -0.00002 0.00007 0.00005 -3.09443 D12 0.06036 0.00007 -0.00005 0.00012 0.00007 0.06043 D13 -0.00780 -0.00006 0.00002 0.00002 0.00004 -0.00776 D14 -3.13615 -0.00006 -0.00001 0.00007 0.00006 -3.13609 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-2.547936D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3729 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3941 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3187 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0831 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0819 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0913 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.8057 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.0756 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1175 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7043 -DE/DX = 0.0 ! ! A5 A(2,3,4) 123.8269 -DE/DX = 0.0 ! ! A6 A(2,3,12) 112.1792 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.9296 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.5658 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.1097 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3203 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4199 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.027 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8107 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1974 -DE/DX = 0.0 ! ! A15 A(8,7,10) 109.9618 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4012 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.1294 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.4929 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.1325 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -56.9243 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 61.0866 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 2.2548 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 123.463 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -118.5262 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -72.0 -DE/DX = -0.0003 ! ! D10 D(1,2,3,12) 110.8188 -DE/DX = -0.0001 ! ! D11 D(2,3,4,5) -177.3005 -DE/DX = 0.0001 ! ! D12 D(2,3,4,6) 3.4582 -DE/DX = 0.0001 ! ! D13 D(12,3,4,5) -0.4467 -DE/DX = -0.0001 ! ! D14 D(12,3,4,6) -179.688 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03053524 RMS(Int)= 0.00977692 Iteration 2 RMS(Cart)= 0.00055229 RMS(Int)= 0.00976904 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00976904 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00976904 Iteration 1 RMS(Cart)= 0.01091381 RMS(Int)= 0.00348678 Iteration 2 RMS(Cart)= 0.00389930 RMS(Int)= 0.00386608 Iteration 3 RMS(Cart)= 0.00139228 RMS(Int)= 0.00415866 Iteration 4 RMS(Cart)= 0.00049702 RMS(Int)= 0.00427842 Iteration 5 RMS(Cart)= 0.00017741 RMS(Int)= 0.00432290 Iteration 6 RMS(Cart)= 0.00006333 RMS(Int)= 0.00433899 Iteration 7 RMS(Cart)= 0.00002260 RMS(Int)= 0.00434476 Iteration 8 RMS(Cart)= 0.00000807 RMS(Int)= 0.00434682 Iteration 9 RMS(Cart)= 0.00000288 RMS(Int)= 0.00434756 Iteration 10 RMS(Cart)= 0.00000103 RMS(Int)= 0.00434782 Iteration 11 RMS(Cart)= 0.00000037 RMS(Int)= 0.00434792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344616 -0.378390 0.342743 2 8 0 0.798617 0.327652 0.060859 3 6 0 1.977139 0.036219 0.746155 4 6 0 2.143908 0.237329 2.038818 5 1 0 3.095514 0.004236 2.496782 6 1 0 1.351531 0.620078 2.668287 7 6 0 -1.468890 0.100857 -0.534188 8 1 0 -2.378216 -0.438974 -0.283250 9 1 0 -1.617711 1.173493 -0.398294 10 1 0 -1.215574 -0.063190 -1.583365 11 8 0 -0.411210 -1.247756 1.164168 12 1 0 2.739311 -0.371555 0.093508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372930 0.000000 3 C 2.392736 1.394086 0.000000 4 C 3.073846 2.393802 1.318801 0.000000 5 H 4.076858 3.363637 2.077614 1.081488 0.000000 6 H 3.046638 2.681400 2.104012 1.081937 1.857458 7 C 1.504221 2.355230 3.676761 4.437488 5.479954 8 H 2.128631 3.286092 4.500511 5.128255 6.155220 9 H 2.139684 2.600944 3.940317 4.578832 5.653593 10 H 2.137244 2.629296 3.953475 4.949409 5.936129 11 O 1.197903 2.272199 2.743636 3.082064 3.954802 12 H 3.093989 2.063068 1.083114 2.123553 2.458419 6 7 8 9 10 6 H 0.000000 7 C 4.298862 0.000000 8 H 4.872800 1.086858 0.000000 9 H 4.304252 1.091404 1.786520 0.000000 10 H 5.013325 1.091720 1.784166 1.759401 0.000000 11 O 2.976312 2.412853 2.572599 3.124001 3.098248 12 H 3.088487 4.280903 5.131820 4.648945 4.306752 11 12 11 O 0.000000 12 H 3.440905 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4228711 2.5017541 2.1047329 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7218702741 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.63D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.005779 0.011730 0.004323 Rot= 0.999964 0.007299 -0.001300 0.004136 Ang= 0.97 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567345274 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254825 -0.000344022 0.000245974 2 8 0.001160261 0.000746397 -0.000629153 3 6 -0.001704422 -0.002831149 0.001043387 4 6 0.000757178 0.000904905 0.000121336 5 1 0.000116761 0.000271063 -0.000056383 6 1 0.000262077 -0.000124379 -0.000047211 7 6 0.000051886 -0.000062038 -0.000044024 8 1 0.000011890 0.000011241 -0.000005149 9 1 0.000030513 -0.000022418 0.000014379 10 1 -0.000011825 0.000016611 0.000030301 11 8 -0.000563009 0.000093263 -0.000289650 12 1 0.000143515 0.001340526 -0.000383808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831149 RMS 0.000717284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040283 RMS 0.000610059 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.01605 0.02256 0.03344 0.04141 Eigenvalues --- 0.04919 0.06691 0.07180 0.10318 0.11900 Eigenvalues --- 0.13757 0.14269 0.15841 0.16421 0.18670 Eigenvalues --- 0.21490 0.24047 0.26814 0.33478 0.34524 Eigenvalues --- 0.34600 0.34855 0.35350 0.35656 0.35895 Eigenvalues --- 0.36344 0.51775 0.62737 0.972001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.03038369D-04 EMin= 2.72669178D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02394491 RMS(Int)= 0.00040693 Iteration 2 RMS(Cart)= 0.00042935 RMS(Int)= 0.00011671 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011671 Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000406 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59446 0.00076 0.00000 0.00101 0.00101 2.59547 R2 2.84256 -0.00008 0.00000 -0.00006 -0.00006 2.84251 R3 2.26371 -0.00023 0.00000 -0.00050 -0.00050 2.26321 R4 2.63444 0.00007 0.00000 -0.00206 -0.00206 2.63238 R5 2.49217 0.00032 0.00000 0.00056 0.00056 2.49273 R6 2.04679 -0.00017 0.00000 -0.00027 -0.00027 2.04652 R7 2.04372 0.00002 0.00000 0.00002 0.00002 2.04374 R8 2.04457 -0.00026 0.00000 -0.00078 -0.00078 2.04379 R9 2.05386 -0.00002 0.00000 -0.00008 -0.00008 2.05379 R10 2.06245 -0.00002 0.00000 -0.00001 -0.00001 2.06245 R11 2.06305 -0.00003 0.00000 -0.00008 -0.00008 2.06297 A1 1.91647 -0.00051 0.00000 -0.00157 -0.00157 1.91490 A2 2.16554 0.00093 0.00000 0.00222 0.00222 2.16777 A3 2.20115 -0.00042 0.00000 -0.00065 -0.00065 2.20050 A4 2.08921 0.00204 0.00000 0.00981 0.00981 2.09902 A5 2.16139 0.00153 0.00000 0.01015 0.00972 2.17111 A6 1.95776 -0.00108 0.00000 -0.00792 -0.00835 1.94940 A7 2.16404 -0.00046 0.00000 -0.00235 -0.00278 2.16125 A8 2.08687 -0.00010 0.00000 -0.00256 -0.00256 2.08431 A9 2.13129 0.00018 0.00000 0.00313 0.00313 2.13441 A10 2.06496 -0.00008 0.00000 -0.00062 -0.00062 2.06434 A11 1.90973 0.00001 0.00000 0.00020 0.00020 1.90993 A12 1.92032 -0.00005 0.00000 -0.00033 -0.00033 1.91999 A13 1.91661 0.00002 0.00000 0.00030 0.00030 1.91691 A14 1.92337 0.00002 0.00000 0.00004 0.00004 1.92341 A15 1.91918 -0.00000 0.00000 0.00007 0.00007 1.91925 A16 1.87442 0.00001 0.00000 -0.00029 -0.00029 1.87413 D1 -3.12648 0.00006 0.00000 0.00746 0.00746 -3.11902 D2 0.00849 0.00004 0.00000 0.00781 0.00781 0.01630 D3 -3.10917 -0.00000 0.00000 0.00044 0.00044 -3.10873 D4 -0.99362 -0.00001 0.00000 0.00041 0.00041 -0.99321 D5 1.06597 -0.00002 0.00000 0.00004 0.00004 1.06602 D6 0.03921 0.00002 0.00000 0.00008 0.00008 0.03929 D7 2.15476 0.00001 0.00000 0.00005 0.00005 2.15480 D8 -2.06883 -0.00000 0.00000 -0.00032 -0.00032 -2.06915 D9 -1.15192 -0.00092 0.00000 0.00000 0.00000 -1.15192 D10 1.99226 0.00078 0.00000 0.05297 0.05292 2.04518 D11 -3.12044 0.00121 0.00000 0.02670 0.02672 -3.09372 D12 0.03441 0.00097 0.00000 0.03081 0.03082 0.06524 D13 0.01826 -0.00068 0.00000 -0.03247 -0.03249 -0.01423 D14 -3.11007 -0.00092 0.00000 -0.02837 -0.02838 -3.13845 Item Value Threshold Converged? Maximum Force 0.002040 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.066738 0.001800 NO RMS Displacement 0.023802 0.001200 NO Predicted change in Energy=-1.022255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357966 -0.379562 0.349833 2 8 0 0.792888 0.315682 0.069516 3 6 0 1.971702 0.027001 0.753254 4 6 0 2.154051 0.231916 2.043516 5 1 0 3.118662 0.019575 2.484059 6 1 0 1.364503 0.592932 2.688482 7 6 0 -1.470374 0.099797 -0.541990 8 1 0 -2.386473 -0.429612 -0.293676 9 1 0 -1.611069 1.175008 -0.418378 10 1 0 -1.209354 -0.076890 -1.587176 11 8 0 -0.439841 -1.239608 1.179263 12 1 0 2.743075 -0.336239 0.085519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373465 0.000000 3 C 2.399040 1.392996 0.000000 4 C 3.090744 2.399262 1.319097 0.000000 5 H 4.098923 3.365550 2.076357 1.081499 0.000000 6 H 3.062992 2.694921 2.105725 1.081527 1.856771 7 C 1.504189 2.354336 3.678429 4.454072 5.497514 8 H 2.128721 3.285682 4.505358 5.149413 6.182564 9 H 2.139417 2.599132 3.940417 4.596354 5.668291 10 H 2.137400 2.628253 3.950636 4.958809 5.942726 11 O 1.197638 2.273783 2.757050 3.104930 3.993867 12 H 3.112586 2.056328 1.082972 2.122145 2.453704 6 7 8 9 10 6 H 0.000000 7 C 4.326160 0.000000 8 H 4.899866 1.086817 0.000000 9 H 4.341131 1.091401 1.786508 0.000000 10 H 5.035341 1.091679 1.784142 1.759180 0.000000 11 O 2.981879 2.412202 2.571969 3.123236 3.097943 12 H 3.088565 4.282177 5.144392 4.636415 4.299636 11 12 11 O 0.000000 12 H 3.484724 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4412738 2.4877385 2.0898188 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4676228685 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.69D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.009206 -0.007762 0.006550 Rot= 0.999989 0.003472 0.000467 0.003157 Ang= 0.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567446404 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010789 0.000156085 0.000118899 2 8 -0.000018318 -0.000281023 -0.000279463 3 6 0.000046137 0.000305135 -0.000020720 4 6 -0.000071922 -0.000190375 0.000152917 5 1 0.000021472 -0.000002275 -0.000021892 6 1 -0.000020506 -0.000013886 -0.000015094 7 6 0.000014904 0.000049159 -0.000052416 8 1 -0.000001378 0.000000911 0.000017178 9 1 -0.000012019 -0.000011259 0.000014143 10 1 0.000005619 -0.000012330 0.000015338 11 8 0.000052316 -0.000015480 0.000060718 12 1 -0.000005515 0.000015339 0.000010392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305135 RMS 0.000101638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332788 RMS 0.000079884 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-1.02D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-02 DXNew= 4.2437D-01 2.4632D-01 Trust test= 9.89D-01 RLast= 8.21D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.01604 0.02243 0.03339 0.04127 Eigenvalues --- 0.04921 0.06691 0.07177 0.10321 0.11890 Eigenvalues --- 0.13753 0.14263 0.15838 0.16423 0.18673 Eigenvalues --- 0.21498 0.24391 0.26809 0.33560 0.34531 Eigenvalues --- 0.34600 0.34892 0.35353 0.35655 0.35895 Eigenvalues --- 0.36373 0.51967 0.62717 0.971991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.49096969D-07 EMin= 2.72673097D-04 Quartic linear search produced a step of -0.00119. Iteration 1 RMS(Cart)= 0.00114535 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59547 -0.00009 -0.00000 -0.00013 -0.00013 2.59534 R2 2.84251 0.00001 0.00000 0.00003 0.00003 2.84254 R3 2.26321 0.00005 0.00000 0.00008 0.00008 2.26329 R4 2.63238 0.00000 0.00000 0.00014 0.00014 2.63252 R5 2.49273 0.00007 -0.00000 0.00011 0.00011 2.49284 R6 2.04652 -0.00002 0.00000 -0.00005 -0.00005 2.04647 R7 2.04374 0.00001 -0.00000 0.00003 0.00003 2.04376 R8 2.04379 0.00000 0.00000 -0.00001 -0.00001 2.04378 R9 2.05379 0.00000 0.00000 0.00002 0.00002 2.05381 R10 2.06245 -0.00001 0.00000 -0.00005 -0.00005 2.06240 R11 2.06297 -0.00001 0.00000 -0.00003 -0.00003 2.06295 A1 1.91490 0.00002 0.00000 0.00009 0.00009 1.91499 A2 2.16777 -0.00008 -0.00000 -0.00022 -0.00022 2.16755 A3 2.20050 0.00006 0.00000 0.00013 0.00013 2.20063 A4 2.09902 -0.00024 -0.00001 -0.00085 -0.00086 2.09816 A5 2.17111 0.00000 -0.00001 0.00009 0.00008 2.17119 A6 1.94940 -0.00000 0.00001 -0.00008 -0.00007 1.94933 A7 2.16125 0.00000 0.00000 -0.00005 -0.00005 2.16120 A8 2.08431 -0.00002 0.00000 -0.00020 -0.00020 2.08411 A9 2.13441 -0.00001 -0.00000 -0.00009 -0.00010 2.13432 A10 2.06434 0.00004 0.00000 0.00029 0.00029 2.06463 A11 1.90993 -0.00002 -0.00000 -0.00015 -0.00015 1.90979 A12 1.91999 0.00001 0.00000 0.00009 0.00009 1.92008 A13 1.91691 -0.00001 -0.00000 -0.00015 -0.00015 1.91676 A14 1.92341 -0.00001 -0.00000 -0.00003 -0.00003 1.92338 A15 1.91925 0.00001 -0.00000 -0.00003 -0.00003 1.91923 A16 1.87413 0.00002 0.00000 0.00027 0.00027 1.87440 D1 -3.11902 -0.00000 -0.00001 0.00036 0.00035 -3.11867 D2 0.01630 0.00001 -0.00001 0.00054 0.00053 0.01683 D3 -3.10873 0.00001 -0.00000 0.00166 0.00166 -3.10707 D4 -0.99321 -0.00000 -0.00000 0.00158 0.00158 -0.99163 D5 1.06602 0.00001 -0.00000 0.00188 0.00188 1.06789 D6 0.03929 -0.00000 -0.00000 0.00148 0.00148 0.04076 D7 2.15480 -0.00002 -0.00000 0.00140 0.00140 2.15620 D8 -2.06915 0.00000 0.00000 0.00169 0.00169 -2.06746 D9 -1.15192 0.00033 -0.00000 0.00000 -0.00000 -1.15192 D10 2.04518 0.00020 -0.00006 0.00074 0.00068 2.04586 D11 -3.09372 -0.00006 -0.00003 0.00044 0.00041 -3.09332 D12 0.06524 -0.00006 -0.00004 0.00081 0.00077 0.06601 D13 -0.01423 0.00008 0.00004 -0.00039 -0.00035 -0.01458 D14 -3.13845 0.00009 0.00003 -0.00002 0.00001 -3.13844 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.003338 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-1.742800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357545 -0.379048 0.349663 2 8 0 0.792958 0.316589 0.069220 3 6 0 1.971546 0.027227 0.753215 4 6 0 2.153677 0.231455 2.043678 5 1 0 3.118322 0.018895 2.484074 6 1 0 1.363841 0.591729 2.688694 7 6 0 -1.470325 0.099775 -0.542015 8 1 0 -2.386471 -0.428905 -0.292270 9 1 0 -1.610475 1.175180 -0.419694 10 1 0 -1.210085 -0.078656 -1.587085 11 8 0 -0.438803 -1.238973 1.179342 12 1 0 2.743165 -0.335268 0.085400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373395 0.000000 3 C 2.398453 1.393072 0.000000 4 C 3.090087 2.399435 1.319157 0.000000 5 H 4.098258 3.365629 2.076304 1.081513 0.000000 6 H 3.062130 2.695043 2.105718 1.081520 1.856936 7 C 1.504207 2.354371 3.678227 4.453823 5.497220 8 H 2.128639 3.285605 4.504820 5.148366 6.181533 9 H 2.139479 2.598597 3.940100 4.596483 5.668367 10 H 2.137300 2.629020 3.951075 4.959184 5.942976 11 O 1.197682 2.273627 2.755836 3.103255 3.992204 12 H 3.112259 2.056329 1.082948 2.122150 2.453530 6 7 8 9 10 6 H 0.000000 7 C 4.325736 0.000000 8 H 4.898232 1.086829 0.000000 9 H 4.341549 1.091376 1.786476 0.000000 10 H 5.035554 1.091665 1.784125 1.759323 0.000000 11 O 2.979788 2.412333 2.572015 3.123758 3.097471 12 H 3.088527 4.282103 5.144372 4.635812 4.300145 11 12 11 O 0.000000 12 H 3.484008 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4425513 2.4885168 2.0902901 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4802089857 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.69D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000281 0.000577 -0.000042 Rot= 1.000000 -0.000059 -0.000002 -0.000038 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567446583 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056331 0.000151087 0.000165413 2 8 0.000029501 -0.000350964 -0.000218013 3 6 0.000110715 0.000430323 0.000004493 4 6 -0.000087647 -0.000230129 0.000055693 5 1 0.000002295 -0.000001380 -0.000006449 6 1 -0.000002836 -0.000001167 -0.000002198 7 6 0.000004471 0.000001217 -0.000005519 8 1 -0.000000931 0.000000899 0.000001837 9 1 -0.000001570 -0.000001138 0.000001079 10 1 0.000000641 0.000000417 0.000001089 11 8 -0.000000285 0.000001609 -0.000000672 12 1 0.000001979 -0.000000774 0.000003249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430323 RMS 0.000116223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334147 RMS 0.000065131 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 50 out of 61 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 DE= -1.79D-07 DEPred=-1.74D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.32D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00027 0.01588 0.02253 0.03324 0.04123 Eigenvalues --- 0.04927 0.06635 0.07183 0.10324 0.11736 Eigenvalues --- 0.13738 0.14270 0.15838 0.16412 0.18669 Eigenvalues --- 0.21474 0.24374 0.26803 0.33603 0.34526 Eigenvalues --- 0.34597 0.34718 0.35336 0.35656 0.35897 Eigenvalues --- 0.36365 0.52505 0.62880 0.972241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.40709433D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02462 -0.02462 Iteration 1 RMS(Cart)= 0.00009660 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59534 0.00000 -0.00000 0.00001 0.00001 2.59535 R2 2.84254 -0.00000 0.00000 0.00000 0.00000 2.84254 R3 2.26329 -0.00000 0.00000 -0.00000 -0.00000 2.26329 R4 2.63252 0.00001 0.00000 0.00001 0.00001 2.63254 R5 2.49284 -0.00000 0.00000 -0.00000 0.00000 2.49284 R6 2.04647 -0.00000 -0.00000 0.00000 -0.00000 2.04647 R7 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R8 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R9 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R10 2.06240 -0.00000 -0.00000 -0.00000 -0.00000 2.06240 R11 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 A1 1.91499 -0.00000 0.00000 -0.00002 -0.00002 1.91497 A2 2.16755 0.00000 -0.00001 0.00001 0.00001 2.16756 A3 2.20063 0.00000 0.00000 0.00001 0.00001 2.20064 A4 2.09816 -0.00000 -0.00002 0.00001 -0.00001 2.09815 A5 2.17119 -0.00000 0.00000 -0.00000 -0.00000 2.17119 A6 1.94933 0.00000 -0.00000 0.00003 0.00003 1.94936 A7 2.16120 0.00001 -0.00000 -0.00002 -0.00002 2.16118 A8 2.08411 -0.00001 -0.00000 -0.00005 -0.00006 2.08405 A9 2.13432 -0.00000 -0.00000 -0.00000 -0.00001 2.13431 A10 2.06463 0.00001 0.00001 0.00006 0.00006 2.06469 A11 1.90979 -0.00000 -0.00000 -0.00001 -0.00001 1.90977 A12 1.92008 0.00000 0.00000 0.00000 0.00000 1.92008 A13 1.91676 -0.00000 -0.00000 0.00000 -0.00000 1.91676 A14 1.92338 -0.00000 -0.00000 -0.00002 -0.00002 1.92336 A15 1.91923 0.00000 -0.00000 0.00001 0.00001 1.91924 A16 1.87440 0.00000 0.00001 0.00001 0.00002 1.87442 D1 -3.11867 0.00000 0.00001 0.00013 0.00014 -3.11852 D2 0.01683 0.00000 0.00001 0.00013 0.00014 0.01698 D3 -3.10707 0.00000 0.00004 -0.00000 0.00004 -3.10703 D4 -0.99163 -0.00000 0.00004 -0.00003 0.00001 -0.99162 D5 1.06789 -0.00000 0.00005 -0.00001 0.00003 1.06793 D6 0.04076 0.00000 0.00004 0.00000 0.00004 0.04080 D7 2.15620 -0.00000 0.00003 -0.00003 0.00001 2.15621 D8 -2.06746 0.00000 0.00004 -0.00001 0.00003 -2.06743 D9 -1.15192 0.00033 -0.00000 0.00000 -0.00000 -1.15192 D10 2.04586 0.00019 0.00002 -0.00002 0.00000 2.04586 D11 -3.09332 -0.00008 0.00001 0.00001 0.00002 -3.09330 D12 0.06601 -0.00008 0.00002 0.00002 0.00004 0.06605 D13 -0.01458 0.00008 -0.00001 0.00003 0.00002 -0.01456 D14 -3.13844 0.00008 0.00000 0.00004 0.00004 -3.13840 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.041273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3734 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3192 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0829 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0815 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.7209 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.1914 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.0867 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2159 -DE/DX = 0.0 ! ! A5 A(2,3,4) 124.4001 -DE/DX = 0.0 ! ! A6 A(2,3,12) 111.6887 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.8277 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.4107 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.2875 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.2943 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4227 -DE/DX = 0.0 ! ! A12 A(1,7,9) 110.0124 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8223 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.2014 -DE/DX = 0.0 ! ! A15 A(8,7,10) 109.9637 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3954 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.6864 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.9645 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.0218 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -56.8162 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 61.1859 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 2.3356 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 123.5412 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -118.4568 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -66.0 -DE/DX = 0.0003 ! ! D10 D(1,2,3,12) 117.2193 -DE/DX = 0.0002 ! ! D11 D(2,3,4,5) -177.234 -DE/DX = -0.0001 ! ! D12 D(2,3,4,6) 3.7822 -DE/DX = -0.0001 ! ! D13 D(12,3,4,5) -0.8354 -DE/DX = 0.0001 ! ! D14 D(12,3,4,6) -179.8193 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03047280 RMS(Int)= 0.00978292 Iteration 2 RMS(Cart)= 0.00055608 RMS(Int)= 0.00977510 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00977510 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00977510 Iteration 1 RMS(Cart)= 0.01089908 RMS(Int)= 0.00349353 Iteration 2 RMS(Cart)= 0.00389833 RMS(Int)= 0.00387380 Iteration 3 RMS(Cart)= 0.00139373 RMS(Int)= 0.00416754 Iteration 4 RMS(Cart)= 0.00049820 RMS(Int)= 0.00428796 Iteration 5 RMS(Cart)= 0.00017808 RMS(Int)= 0.00433275 Iteration 6 RMS(Cart)= 0.00006365 RMS(Int)= 0.00434898 Iteration 7 RMS(Cart)= 0.00002275 RMS(Int)= 0.00435480 Iteration 8 RMS(Cart)= 0.00000813 RMS(Int)= 0.00435689 Iteration 9 RMS(Cart)= 0.00000291 RMS(Int)= 0.00435763 Iteration 10 RMS(Cart)= 0.00000104 RMS(Int)= 0.00435790 Iteration 11 RMS(Cart)= 0.00000037 RMS(Int)= 0.00435800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350902 -0.354102 0.363866 2 8 0 0.801501 0.323219 0.048394 3 6 0 1.982842 0.055197 0.736358 4 6 0 2.138044 0.204623 2.037892 5 1 0 3.099097 -0.008178 2.485960 6 1 0 1.329657 0.519476 2.683811 7 6 0 -1.466681 0.094314 -0.539831 8 1 0 -2.384051 -0.418696 -0.263219 9 1 0 -1.600339 1.174615 -0.460474 10 1 0 -1.213953 -0.127891 -1.578389 11 8 0 -0.431529 -1.179201 1.228328 12 1 0 2.766118 -0.283376 0.069527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373433 0.000000 3 C 2.398465 1.393089 0.000000 4 C 3.051129 2.399691 1.319245 0.000000 5 H 4.065149 3.366081 2.076331 1.081514 0.000000 6 H 2.994923 2.694975 2.105890 1.081588 1.857009 7 C 1.504230 2.354369 3.678233 4.432930 5.478344 8 H 2.128639 3.285617 4.504828 5.112043 6.147473 9 H 2.139534 2.598587 3.940138 4.599807 5.671435 10 H 2.137377 2.629064 3.951085 4.942058 5.927535 11 O 1.197741 2.273735 2.755895 3.028707 3.926608 12 H 3.131685 2.056241 1.082967 2.122989 2.454742 6 7 8 9 10 6 H 0.000000 7 C 4.288606 0.000000 8 H 4.832885 1.086858 0.000000 9 H 4.347483 1.091427 1.786548 0.000000 10 H 5.005535 1.091719 1.784200 1.759418 0.000000 11 O 2.847053 2.412419 2.572046 3.123879 3.097596 12 H 3.089089 4.293083 5.162681 4.633852 4.310542 11 12 11 O 0.000000 12 H 3.517139 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4326563 2.5283819 2.1003667 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8836146639 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.60D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.005046 0.012616 0.004876 Rot= 0.999963 0.007358 -0.001273 0.004291 Ang= 0.99 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567442402 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257113 0.000051370 0.000356316 2 8 0.001122130 0.000162038 -0.000885318 3 6 -0.001464812 -0.002225324 0.000844853 4 6 0.000560554 0.000548582 0.000392056 5 1 0.000134938 0.000282984 -0.000081174 6 1 0.000346604 -0.000117642 -0.000094852 7 6 0.000051840 -0.000070517 -0.000038125 8 1 0.000008498 0.000011518 -0.000003920 9 1 0.000027334 -0.000025003 0.000018259 10 1 -0.000011566 0.000018505 0.000027619 11 8 -0.000576070 0.000029027 -0.000231444 12 1 0.000057664 0.001334461 -0.000304271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225324 RMS 0.000609380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171950 RMS 0.000615594 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.01588 0.02252 0.03324 0.04122 Eigenvalues --- 0.04927 0.06635 0.07183 0.10324 0.11736 Eigenvalues --- 0.13743 0.14272 0.15839 0.16412 0.18668 Eigenvalues --- 0.21472 0.24375 0.26803 0.33599 0.34525 Eigenvalues --- 0.34597 0.34716 0.35336 0.35656 0.35897 Eigenvalues --- 0.36364 0.52505 0.62880 0.972241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.03648841D-04 EMin= 2.72649286D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02436303 RMS(Int)= 0.00039810 Iteration 2 RMS(Cart)= 0.00043035 RMS(Int)= 0.00011187 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011187 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000335 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59541 0.00066 0.00000 0.00040 0.00040 2.59581 R2 2.84258 -0.00008 0.00000 -0.00000 -0.00000 2.84258 R3 2.26340 -0.00015 0.00000 -0.00028 -0.00028 2.26313 R4 2.63256 0.00010 0.00000 -0.00205 -0.00205 2.63051 R5 2.49301 0.00042 0.00000 0.00084 0.00084 2.49385 R6 2.04651 -0.00019 0.00000 -0.00033 -0.00033 2.04618 R7 2.04376 0.00003 0.00000 0.00009 0.00009 2.04385 R8 2.04390 -0.00035 0.00000 -0.00106 -0.00106 2.04284 R9 2.05386 -0.00001 0.00000 -0.00004 -0.00004 2.05382 R10 2.06250 -0.00003 0.00000 -0.00004 -0.00004 2.06246 R11 2.06305 -0.00003 0.00000 -0.00013 -0.00013 2.06292 A1 1.91493 -0.00049 0.00000 -0.00134 -0.00134 1.91359 A2 2.16759 0.00093 0.00000 0.00199 0.00199 2.16958 A3 2.20065 -0.00044 0.00000 -0.00065 -0.00065 2.20000 A4 2.09811 0.00217 0.00000 0.00947 0.00947 2.10758 A5 2.17145 0.00172 0.00000 0.01111 0.01069 2.18214 A6 1.94916 -0.00117 0.00000 -0.00847 -0.00888 1.94028 A7 2.16253 -0.00055 0.00000 -0.00310 -0.00352 2.15901 A8 2.08402 -0.00017 0.00000 -0.00367 -0.00367 2.08035 A9 2.13438 0.00023 0.00000 0.00360 0.00360 2.13798 A10 2.06465 -0.00006 0.00000 0.00002 0.00002 2.06467 A11 1.90973 0.00001 0.00000 -0.00002 -0.00002 1.90971 A12 1.92007 -0.00005 0.00000 -0.00034 -0.00034 1.91973 A13 1.91678 0.00002 0.00000 0.00033 0.00033 1.91711 A14 1.92339 0.00001 0.00000 -0.00019 -0.00019 1.92320 A15 1.91924 -0.00000 0.00000 0.00019 0.00019 1.91944 A16 1.87442 0.00001 0.00000 0.00003 0.00003 1.87445 D1 -3.11852 0.00007 0.00000 0.00800 0.00800 -3.11052 D2 0.01698 0.00004 0.00000 0.00872 0.00873 0.02570 D3 -3.10703 -0.00000 0.00000 0.00030 0.00030 -3.10673 D4 -0.99162 -0.00001 0.00000 -0.00016 -0.00016 -0.99178 D5 1.06794 -0.00002 0.00000 -0.00013 -0.00013 1.06780 D6 0.04080 0.00002 0.00000 -0.00045 -0.00045 0.04036 D7 2.15621 0.00001 0.00000 -0.00091 -0.00091 2.15530 D8 -2.06742 -0.00000 0.00000 -0.00088 -0.00088 -2.06830 D9 -1.04720 -0.00041 0.00000 0.00000 0.00000 -1.04720 D10 2.10408 0.00103 0.00000 0.05207 0.05202 2.15611 D11 -3.11930 0.00109 0.00000 0.02707 0.02708 -3.09221 D12 0.04005 0.00081 0.00000 0.03037 0.03038 0.07043 D13 0.01145 -0.00052 0.00000 -0.03124 -0.03125 -0.01980 D14 -3.11239 -0.00080 0.00000 -0.02794 -0.02795 -3.14035 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.066287 0.001800 NO RMS Displacement 0.024214 0.001200 NO Predicted change in Energy=-1.025006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364295 -0.354200 0.370500 2 8 0 0.795509 0.311834 0.057217 3 6 0 1.976890 0.045583 0.743602 4 6 0 2.148878 0.198532 2.043066 5 1 0 3.122807 0.006705 2.472527 6 1 0 1.345804 0.491725 2.704676 7 6 0 -1.468175 0.093145 -0.548211 8 1 0 -2.392065 -0.409582 -0.274523 9 1 0 -1.593963 1.175202 -0.481151 10 1 0 -1.207902 -0.141761 -1.582027 11 8 0 -0.460226 -1.168884 1.243039 12 1 0 2.766542 -0.248299 0.063510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373642 0.000000 3 C 2.404199 1.392004 0.000000 4 C 3.069043 2.405835 1.319690 0.000000 5 H 4.087621 3.367959 2.074565 1.081561 0.000000 6 H 3.014697 2.710023 2.107872 1.081026 1.856578 7 C 1.504228 2.353430 3.679608 4.450719 5.496313 8 H 2.128608 3.284984 4.509048 5.134314 6.175224 9 H 2.139268 2.597079 3.940438 4.618919 5.686609 10 H 2.137561 2.628026 3.947980 4.952279 5.934348 11 O 1.197596 2.274988 2.768375 3.052424 3.966331 12 H 3.147633 2.049088 1.082793 2.121275 2.448533 6 7 8 9 10 6 H 0.000000 7 C 4.319562 0.000000 8 H 4.864117 1.086835 0.000000 9 H 4.388492 1.091406 1.786394 0.000000 10 H 5.029765 1.091649 1.784246 1.759365 0.000000 11 O 2.855827 2.411898 2.571290 3.122968 3.097579 12 H 3.088995 4.292274 5.172185 4.619201 4.302946 11 12 11 O 0.000000 12 H 3.556796 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4532412 2.5137031 2.0851903 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6254461343 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.67D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.009258 -0.007100 0.006469 Rot= 0.999989 0.003499 0.000506 0.003223 Ang= 0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567542871 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094552 0.000468336 0.000328707 2 8 0.000042930 -0.000888601 -0.000573256 3 6 0.000185278 0.001038734 0.000040073 4 6 -0.000167174 -0.000579601 0.000133629 5 1 0.000005532 0.000010114 -0.000003957 6 1 -0.000027328 -0.000015752 -0.000000457 7 6 -0.000004688 -0.000002765 0.000008825 8 1 -0.000000910 0.000000864 -0.000001517 9 1 -0.000001012 0.000001222 -0.000001650 10 1 0.000000402 -0.000000085 -0.000000780 11 8 0.000057153 -0.000027809 0.000058609 12 1 0.000004369 -0.000004656 0.000011775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038734 RMS 0.000286839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838460 RMS 0.000170159 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-04 DEPred=-1.03D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 8.12D-02 DXNew= 4.2437D-01 2.4368D-01 Trust test= 9.80D-01 RLast= 8.12D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.01588 0.02248 0.03318 0.04104 Eigenvalues --- 0.04927 0.06636 0.07182 0.10338 0.11733 Eigenvalues --- 0.13740 0.14271 0.15836 0.16412 0.18712 Eigenvalues --- 0.21502 0.24689 0.26825 0.33683 0.34535 Eigenvalues --- 0.34598 0.34735 0.35337 0.35658 0.35899 Eigenvalues --- 0.36412 0.52720 0.62864 0.972221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.06332787D-07 EMin= 2.72652917D-04 Quartic linear search produced a step of -0.01068. Iteration 1 RMS(Cart)= 0.00091182 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59581 -0.00009 -0.00000 -0.00013 -0.00013 2.59568 R2 2.84258 0.00000 0.00000 -0.00003 -0.00003 2.84255 R3 2.26313 0.00006 0.00000 0.00010 0.00010 2.26323 R4 2.63051 0.00000 0.00002 0.00017 0.00019 2.63070 R5 2.49385 0.00003 -0.00001 0.00005 0.00004 2.49389 R6 2.04618 -0.00000 0.00000 -0.00003 -0.00002 2.04616 R7 2.04385 0.00000 -0.00000 0.00000 -0.00000 2.04385 R8 2.04284 0.00002 0.00001 0.00003 0.00004 2.04288 R9 2.05382 -0.00000 0.00000 0.00000 0.00000 2.05382 R10 2.06246 0.00000 0.00000 -0.00001 -0.00001 2.06245 R11 2.06292 0.00000 0.00000 0.00001 0.00001 2.06293 A1 1.91359 0.00006 0.00001 0.00022 0.00023 1.91383 A2 2.16958 -0.00010 -0.00002 -0.00024 -0.00026 2.16931 A3 2.20000 0.00004 0.00001 0.00002 0.00003 2.20003 A4 2.10758 -0.00025 -0.00010 -0.00079 -0.00089 2.10669 A5 2.18214 -0.00003 -0.00011 -0.00004 -0.00015 2.18199 A6 1.94028 0.00002 0.00009 0.00001 0.00011 1.94039 A7 2.15901 0.00003 0.00004 -0.00002 0.00002 2.15903 A8 2.08035 0.00001 0.00004 0.00000 0.00004 2.08039 A9 2.13798 -0.00002 -0.00004 -0.00013 -0.00017 2.13781 A10 2.06467 0.00001 -0.00000 0.00012 0.00012 2.06479 A11 1.90971 0.00000 0.00000 0.00002 0.00002 1.90974 A12 1.91973 0.00000 0.00000 0.00006 0.00007 1.91980 A13 1.91711 -0.00000 -0.00000 -0.00006 -0.00006 1.91705 A14 1.92320 -0.00000 0.00000 0.00003 0.00003 1.92323 A15 1.91944 -0.00000 -0.00000 -0.00006 -0.00006 1.91938 A16 1.87445 -0.00000 -0.00000 -0.00000 -0.00000 1.87445 D1 -3.11052 -0.00000 -0.00009 0.00013 0.00005 -3.11047 D2 0.02570 0.00000 -0.00009 0.00014 0.00005 0.02575 D3 -3.10673 0.00000 -0.00000 0.00083 0.00083 -3.10590 D4 -0.99178 0.00000 0.00000 0.00092 0.00092 -0.99085 D5 1.06780 0.00000 0.00000 0.00092 0.00093 1.06873 D6 0.04036 -0.00000 0.00000 0.00082 0.00083 0.04118 D7 2.15530 -0.00000 0.00001 0.00091 0.00092 2.15622 D8 -2.06830 -0.00000 0.00001 0.00091 0.00092 -2.06738 D9 -1.04720 0.00084 -0.00000 0.00000 -0.00000 -1.04720 D10 2.15611 0.00048 -0.00056 0.00086 0.00030 2.15641 D11 -3.09221 -0.00019 -0.00029 0.00066 0.00037 -3.09185 D12 0.07043 -0.00018 -0.00032 0.00103 0.00071 0.07114 D13 -0.01980 0.00021 0.00033 -0.00031 0.00003 -0.01978 D14 -3.14035 0.00022 0.00030 0.00007 0.00037 -3.13998 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.002452 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-1.642733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363713 -0.353731 0.370254 2 8 0 0.795805 0.312509 0.056654 3 6 0 1.976939 0.045611 0.743419 4 6 0 2.148372 0.198258 2.043013 5 1 0 3.122099 0.006329 2.472888 6 1 0 1.344816 0.491022 2.704260 7 6 0 -1.468154 0.093148 -0.547983 8 1 0 -2.391939 -0.409246 -0.273331 9 1 0 -1.593726 1.175275 -0.481692 10 1 0 -1.208616 -0.142613 -1.581797 11 8 0 -0.458929 -1.168418 1.242942 12 1 0 2.766851 -0.248142 0.063594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373572 0.000000 3 C 2.403617 1.392106 0.000000 4 C 3.068124 2.405850 1.319710 0.000000 5 H 4.086758 3.368023 2.074608 1.081560 0.000000 6 H 3.013347 2.709815 2.107811 1.081046 1.856662 7 C 1.504211 2.353553 3.679490 4.450120 5.495782 8 H 2.128611 3.285047 4.508633 5.133122 6.174062 9 H 2.139299 2.596928 3.940391 4.618657 5.686385 10 H 2.137507 2.628567 3.948395 4.952253 5.934455 11 O 1.197650 2.274814 2.767100 3.050563 3.964411 12 H 3.147319 2.049244 1.082781 2.121294 2.448603 6 7 8 9 10 6 H 0.000000 7 C 4.318355 0.000000 8 H 4.862085 1.086837 0.000000 9 H 4.387883 1.091403 1.786411 0.000000 10 H 5.029095 1.091656 1.784217 1.759366 0.000000 11 O 2.853539 2.411949 2.571372 3.123303 3.097331 12 H 3.088959 4.292524 5.172290 4.619316 4.303811 11 12 11 O 0.000000 12 H 3.555759 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4541403 2.5146070 2.0858656 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6409114040 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000425 0.000441 -0.000187 Rot= 1.000000 -0.000055 -0.000018 -0.000042 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567543033 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128457 0.000411305 0.000382978 2 8 0.000091543 -0.000945655 -0.000527571 3 6 0.000218994 0.001132717 0.000045643 4 6 -0.000186598 -0.000595275 0.000100740 5 1 0.000000727 0.000000953 -0.000000546 6 1 0.000001203 -0.000001859 -0.000000658 7 6 -0.000001450 -0.000000862 0.000002914 8 1 0.000001573 0.000000127 -0.000000727 9 1 0.000000521 0.000001297 -0.000000815 10 1 0.000000097 0.000000713 -0.000001187 11 8 0.000000847 -0.000000124 -0.000000731 12 1 0.000001000 -0.000003338 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132717 RMS 0.000300267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827541 RMS 0.000161253 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 51 out of 61 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 DE= -1.61D-07 DEPred=-1.64D-07 R= 9.81D-01 Trust test= 9.81D-01 RLast= 2.60D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00027 0.01589 0.02261 0.03285 0.04100 Eigenvalues --- 0.04926 0.06636 0.07182 0.10381 0.11722 Eigenvalues --- 0.13757 0.14270 0.15833 0.16413 0.18812 Eigenvalues --- 0.21515 0.25254 0.26939 0.33605 0.34445 Eigenvalues --- 0.34601 0.34666 0.35324 0.35673 0.35911 Eigenvalues --- 0.36347 0.52627 0.62722 0.972351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.01145487D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05424 -0.05424 Iteration 1 RMS(Cart)= 0.00005615 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59568 -0.00001 -0.00001 -0.00001 -0.00002 2.59566 R2 2.84255 -0.00000 -0.00000 0.00000 -0.00000 2.84255 R3 2.26323 -0.00000 0.00001 -0.00001 0.00000 2.26323 R4 2.63070 -0.00000 0.00001 -0.00002 -0.00001 2.63069 R5 2.49389 0.00001 0.00000 0.00001 0.00001 2.49390 R6 2.04616 0.00000 -0.00000 0.00001 0.00001 2.04616 R7 2.04385 0.00000 -0.00000 0.00000 0.00000 2.04385 R8 2.04288 -0.00000 0.00000 -0.00001 -0.00001 2.04288 R9 2.05382 -0.00000 0.00000 -0.00000 -0.00000 2.05382 R10 2.06245 0.00000 -0.00000 0.00000 0.00000 2.06246 R11 2.06293 0.00000 0.00000 0.00000 0.00000 2.06294 A1 1.91383 -0.00000 0.00001 -0.00002 -0.00001 1.91382 A2 2.16931 0.00000 -0.00001 0.00001 -0.00000 2.16931 A3 2.20003 0.00000 0.00000 0.00001 0.00001 2.20004 A4 2.10669 0.00001 -0.00005 0.00007 0.00002 2.10670 A5 2.18199 0.00001 -0.00001 0.00005 0.00004 2.18203 A6 1.94039 -0.00001 0.00001 -0.00001 -0.00000 1.94039 A7 2.15903 0.00002 0.00000 -0.00003 -0.00003 2.15900 A8 2.08039 -0.00000 0.00000 -0.00002 -0.00002 2.08038 A9 2.13781 0.00000 -0.00001 0.00002 0.00001 2.13782 A10 2.06479 0.00000 0.00001 -0.00000 0.00000 2.06479 A11 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A12 1.91980 0.00000 0.00000 0.00000 0.00000 1.91980 A13 1.91705 0.00000 -0.00000 0.00000 -0.00000 1.91705 A14 1.92323 0.00000 0.00000 0.00001 0.00001 1.92324 A15 1.91938 -0.00000 -0.00000 -0.00000 -0.00001 1.91937 A16 1.87445 -0.00000 -0.00000 -0.00001 -0.00001 1.87444 D1 -3.11047 -0.00000 0.00000 -0.00008 -0.00007 -3.11055 D2 0.02575 -0.00000 0.00000 -0.00008 -0.00007 0.02568 D3 -3.10590 -0.00000 0.00004 0.00002 0.00007 -3.10583 D4 -0.99085 0.00000 0.00005 0.00004 0.00009 -0.99077 D5 1.06873 -0.00000 0.00005 0.00002 0.00007 1.06880 D6 0.04118 -0.00000 0.00004 0.00002 0.00006 0.04125 D7 2.15622 0.00000 0.00005 0.00003 0.00008 2.15631 D8 -2.06738 -0.00000 0.00005 0.00002 0.00007 -2.06731 D9 -1.04720 0.00083 -0.00000 0.00000 0.00000 -1.04720 D10 2.15641 0.00046 0.00002 -0.00009 -0.00007 2.15634 D11 -3.09185 -0.00021 0.00002 -0.00002 0.00000 -3.09184 D12 0.07114 -0.00021 0.00004 -0.00005 -0.00001 0.07113 D13 -0.01978 0.00021 0.00000 0.00008 0.00008 -0.01969 D14 -3.13998 0.00021 0.00002 0.00005 0.00007 -3.13991 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-8.708627D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3736 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3197 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0816 -DE/DX = 0.0 ! ! R8 R(4,6) 1.081 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6542 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.2925 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.0525 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7042 -DE/DX = 0.0 ! ! A5 A(2,3,4) 125.019 -DE/DX = 0.0 ! ! A6 A(2,3,12) 111.1764 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.7035 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.1977 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.4875 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3038 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4198 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9963 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.839 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1928 -DE/DX = 0.0 ! ! A15 A(8,7,10) 109.9723 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3979 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.2169 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 1.4756 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -177.9547 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -56.7717 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 61.2337 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 2.3595 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 123.5426 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -118.452 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -60.0 -DE/DX = 0.0008 ! ! D10 D(1,2,3,12) 123.5532 -DE/DX = 0.0005 ! ! D11 D(2,3,4,5) -177.1498 -DE/DX = -0.0002 ! ! D12 D(2,3,4,6) 4.0757 -DE/DX = -0.0002 ! ! D13 D(12,3,4,5) -1.1331 -DE/DX = 0.0002 ! ! D14 D(12,3,4,6) -179.9076 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03037855 RMS(Int)= 0.00978854 Iteration 2 RMS(Cart)= 0.00056087 RMS(Int)= 0.00978078 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00978078 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00978078 Iteration 1 RMS(Cart)= 0.01087262 RMS(Int)= 0.00349983 Iteration 2 RMS(Cart)= 0.00389285 RMS(Int)= 0.00388101 Iteration 3 RMS(Cart)= 0.00139341 RMS(Int)= 0.00417583 Iteration 4 RMS(Cart)= 0.00049871 RMS(Int)= 0.00429685 Iteration 5 RMS(Cart)= 0.00017849 RMS(Int)= 0.00434193 Iteration 6 RMS(Cart)= 0.00006388 RMS(Int)= 0.00435828 Iteration 7 RMS(Cart)= 0.00002286 RMS(Int)= 0.00436416 Iteration 8 RMS(Cart)= 0.00000818 RMS(Int)= 0.00436627 Iteration 9 RMS(Cart)= 0.00000293 RMS(Int)= 0.00436702 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00436729 Iteration 11 RMS(Cart)= 0.00000038 RMS(Int)= 0.00436739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357772 -0.327991 0.383972 2 8 0 0.803422 0.318959 0.037783 3 6 0 1.986735 0.074086 0.728999 4 6 0 2.134241 0.171123 2.036936 5 1 0 3.104931 -0.019981 2.473992 6 1 0 1.314229 0.416952 2.697203 7 6 0 -1.464698 0.087017 -0.546193 8 1 0 -2.389571 -0.398972 -0.246715 9 1 0 -1.584446 1.171645 -0.523345 10 1 0 -1.211728 -0.191939 -1.570902 11 8 0 -0.452545 -1.106119 1.289536 12 1 0 2.787007 -0.194780 0.050957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373594 0.000000 3 C 2.403627 1.392111 0.000000 4 C 3.031755 2.406148 1.319800 0.000000 5 H 4.056276 3.368522 2.074659 1.081563 0.000000 6 H 2.949842 2.709805 2.107996 1.081113 1.856704 7 C 1.504234 2.353549 3.679493 4.430800 5.478547 8 H 2.128616 3.285051 4.508642 5.099504 6.142917 9 H 2.139360 2.596893 3.940348 4.624362 5.691596 10 H 2.137588 2.628634 3.948478 4.933946 5.918132 11 O 1.197712 2.274903 2.767159 2.980171 3.903623 12 H 3.165166 2.049075 1.082804 2.122287 2.450047 6 7 8 9 10 6 H 0.000000 7 C 4.283796 0.000000 8 H 4.801095 1.086858 0.000000 9 H 4.398160 1.091458 1.786501 0.000000 10 H 4.996792 1.091714 1.784278 1.759448 0.000000 11 O 2.724475 2.412038 2.571418 3.123452 3.097450 12 H 3.089646 4.302672 5.189148 4.615901 4.315126 11 12 11 O 0.000000 12 H 3.585988 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4492894 2.5536223 2.0939905 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0367572829 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.59D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.004305 0.013231 0.005210 Rot= 0.999962 0.007389 -0.001230 0.004439 Ang= 1.00 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567607924 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207329 0.000440819 0.000358582 2 8 0.001026269 -0.000381698 -0.001045935 3 6 -0.001299188 -0.001686917 0.000695241 4 6 0.000428358 0.000222764 0.000644740 5 1 0.000158891 0.000297495 -0.000110951 6 1 0.000451712 -0.000079607 -0.000145744 7 6 0.000044682 -0.000066273 -0.000031526 8 1 0.000006432 0.000010134 -0.000002892 9 1 0.000022700 -0.000028601 0.000019962 10 1 -0.000011949 0.000017432 0.000024714 11 8 -0.000606099 -0.000058846 -0.000178265 12 1 -0.000014481 0.001313298 -0.000227926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686917 RMS 0.000549547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435548 RMS 0.000661360 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.01589 0.02259 0.03285 0.04099 Eigenvalues --- 0.04926 0.06636 0.07182 0.10381 0.11722 Eigenvalues --- 0.13762 0.14272 0.15835 0.16413 0.18812 Eigenvalues --- 0.21512 0.25255 0.26939 0.33600 0.34444 Eigenvalues --- 0.34601 0.34665 0.35324 0.35673 0.35911 Eigenvalues --- 0.36346 0.52629 0.62722 0.972341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.05343168D-04 EMin= 2.72467401D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02409929 RMS(Int)= 0.00037712 Iteration 2 RMS(Cart)= 0.00041786 RMS(Int)= 0.00010517 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010517 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59572 0.00053 0.00000 -0.00032 -0.00032 2.59539 R2 2.84259 -0.00007 0.00000 0.00005 0.00005 2.84264 R3 2.26335 -0.00005 0.00000 -0.00000 -0.00000 2.26335 R4 2.63071 0.00018 0.00000 -0.00194 -0.00194 2.62877 R5 2.49406 0.00053 0.00000 0.00103 0.00103 2.49509 R6 2.04620 -0.00019 0.00000 -0.00037 -0.00037 2.04584 R7 2.04386 0.00005 0.00000 0.00014 0.00014 2.04400 R8 2.04301 -0.00045 0.00000 -0.00131 -0.00131 2.04170 R9 2.05386 -0.00001 0.00000 -0.00001 -0.00001 2.05385 R10 2.06256 -0.00003 0.00000 -0.00005 -0.00005 2.06251 R11 2.06304 -0.00003 0.00000 -0.00015 -0.00015 2.06289 A1 1.91378 -0.00049 0.00000 -0.00092 -0.00092 1.91285 A2 2.16934 0.00096 0.00000 0.00179 0.00179 2.17113 A3 2.20005 -0.00047 0.00000 -0.00087 -0.00087 2.19919 A4 2.10667 0.00244 0.00000 0.00953 0.00953 2.11619 A5 2.18234 0.00198 0.00000 0.01193 0.01154 2.19388 A6 1.94012 -0.00130 0.00000 -0.00892 -0.00931 1.93081 A7 2.16062 -0.00069 0.00000 -0.00373 -0.00412 2.15650 A8 2.08034 -0.00026 0.00000 -0.00455 -0.00455 2.07579 A9 2.13789 0.00030 0.00000 0.00413 0.00413 2.14202 A10 2.06476 -0.00004 0.00000 0.00039 0.00039 2.06515 A11 1.90969 0.00001 0.00000 -0.00010 -0.00010 1.90959 A12 1.91980 -0.00005 0.00000 -0.00031 -0.00031 1.91948 A13 1.91708 0.00002 0.00000 0.00040 0.00040 1.91748 A14 1.92327 0.00001 0.00000 -0.00035 -0.00035 1.92292 A15 1.91937 -0.00000 0.00000 0.00024 0.00024 1.91961 A16 1.87443 0.00001 0.00000 0.00013 0.00013 1.87456 D1 -3.11055 0.00005 0.00000 0.00710 0.00710 -3.10345 D2 0.02568 0.00001 0.00000 0.00769 0.00770 0.03338 D3 -3.10583 -0.00000 0.00000 -0.00063 -0.00063 -3.10646 D4 -0.99076 -0.00002 0.00000 -0.00132 -0.00132 -0.99208 D5 1.06882 -0.00002 0.00000 -0.00111 -0.00111 1.06771 D6 0.04125 0.00002 0.00000 -0.00125 -0.00125 0.04000 D7 2.15631 0.00001 0.00000 -0.00194 -0.00194 2.15437 D8 -2.06729 0.00000 0.00000 -0.00173 -0.00173 -2.06902 D9 -0.94248 -0.00007 0.00000 0.00000 0.00000 -0.94248 D10 2.21467 0.00118 0.00000 0.05071 0.05067 2.26534 D11 -3.11783 0.00100 0.00000 0.02712 0.02713 -3.09071 D12 0.04514 0.00067 0.00000 0.02891 0.02892 0.07405 D13 0.00630 -0.00040 0.00000 -0.02980 -0.02981 -0.02350 D14 -3.11391 -0.00073 0.00000 -0.02801 -0.02802 3.14126 Item Value Threshold Converged? Maximum Force 0.002436 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.062901 0.001800 NO RMS Displacement 0.023945 0.001200 NO Predicted change in Energy=-1.033181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371069 -0.327743 0.389693 2 8 0 0.797464 0.307092 0.046457 3 6 0 1.980579 0.063596 0.736427 4 6 0 2.145666 0.164892 2.042489 5 1 0 3.128801 -0.004654 2.460392 6 1 0 1.333373 0.390517 2.718197 7 6 0 -1.466320 0.086033 -0.554775 8 1 0 -2.397418 -0.390211 -0.258979 9 1 0 -1.578462 1.171624 -0.543053 10 1 0 -1.206193 -0.204370 -1.574413 11 8 0 -0.481206 -1.095281 1.302527 12 1 0 2.784588 -0.161494 0.047261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373424 0.000000 3 C 2.409070 1.391083 0.000000 4 C 3.050964 2.412885 1.320345 0.000000 5 H 4.079371 3.370371 2.072469 1.081639 0.000000 6 H 2.973710 2.726234 2.110253 1.080421 1.856391 7 C 1.504262 2.352671 3.680872 4.449544 5.496780 8 H 2.128561 3.284325 4.512609 5.122940 6.171121 9 H 2.139138 2.596143 3.941011 4.644100 5.706368 10 H 2.137841 2.627442 3.945542 4.945027 5.925513 11 O 1.197711 2.275820 2.779182 3.006001 3.944905 12 H 3.178533 2.041626 1.082611 2.120303 2.442598 6 7 8 9 10 6 H 0.000000 7 C 4.317793 0.000000 8 H 4.836519 1.086852 0.000000 9 H 4.441246 1.091431 1.786258 0.000000 10 H 5.022926 1.091633 1.784355 1.759445 0.000000 11 O 2.739419 2.411539 2.570466 3.122338 3.097759 12 H 3.089441 4.300457 5.196084 4.600205 4.307899 11 12 11 O 0.000000 12 H 3.621197 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4700602 2.5374730 2.0787081 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7650277022 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.66D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.009167 -0.007119 0.005937 Rot= 0.999989 0.003394 0.000558 0.003204 Ang= 0.54 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567707887 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136005 0.000657541 0.000471789 2 8 0.000074217 -0.001360530 -0.000783448 3 6 0.000190903 0.001613354 0.000087540 4 6 -0.000194908 -0.000856806 0.000143895 5 1 0.000005846 0.000015009 -0.000005564 6 1 -0.000042701 -0.000027807 -0.000003505 7 6 -0.000010398 0.000001304 0.000029494 8 1 0.000008974 -0.000000348 -0.000004890 9 1 0.000002220 0.000006720 -0.000008751 10 1 0.000000916 0.000000811 -0.000008057 11 8 0.000076762 -0.000016714 0.000058480 12 1 0.000024173 -0.000032533 0.000023017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613354 RMS 0.000428160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197991 RMS 0.000241349 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-04 DEPred=-1.03D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 4.2437D-01 2.3834D-01 Trust test= 9.68D-01 RLast= 7.94D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.01592 0.02269 0.03276 0.04080 Eigenvalues --- 0.04927 0.06638 0.07181 0.10386 0.11716 Eigenvalues --- 0.13772 0.14274 0.15831 0.16413 0.18829 Eigenvalues --- 0.21498 0.25650 0.27035 0.33718 0.34459 Eigenvalues --- 0.34603 0.34674 0.35323 0.35675 0.35913 Eigenvalues --- 0.36420 0.52968 0.62697 0.972321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.33727164D-07 EMin= 2.72474978D-04 Quartic linear search produced a step of -0.02329. Iteration 1 RMS(Cart)= 0.00109990 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59539 -0.00012 0.00001 -0.00016 -0.00015 2.59525 R2 2.84264 -0.00000 -0.00000 -0.00006 -0.00006 2.84258 R3 2.26335 0.00005 0.00000 0.00009 0.00009 2.26344 R4 2.62877 -0.00002 0.00005 0.00009 0.00014 2.62891 R5 2.49509 0.00004 -0.00002 0.00009 0.00006 2.49515 R6 2.04584 0.00001 0.00001 0.00001 0.00002 2.04586 R7 2.04400 0.00000 -0.00000 -0.00000 -0.00000 2.04400 R8 2.04170 0.00002 0.00003 0.00002 0.00005 2.04175 R9 2.05385 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R10 2.06251 0.00001 0.00000 0.00001 0.00002 2.06252 R11 2.06289 0.00001 0.00000 0.00003 0.00004 2.06292 A1 1.91285 0.00006 0.00002 0.00018 0.00020 1.91305 A2 2.17113 -0.00013 -0.00004 -0.00027 -0.00031 2.17082 A3 2.19919 0.00007 0.00002 0.00009 0.00011 2.19930 A4 2.11619 -0.00031 -0.00022 -0.00086 -0.00108 2.11511 A5 2.19388 -0.00005 -0.00027 0.00009 -0.00017 2.19371 A6 1.93081 0.00005 0.00022 0.00012 0.00034 1.93115 A7 2.15650 0.00003 0.00010 -0.00027 -0.00016 2.15634 A8 2.07579 0.00001 0.00011 -0.00004 0.00006 2.07585 A9 2.14202 -0.00004 -0.00010 -0.00015 -0.00025 2.14177 A10 2.06515 0.00002 -0.00001 0.00018 0.00018 2.06532 A11 1.90959 -0.00000 0.00000 0.00002 0.00003 1.90961 A12 1.91948 0.00001 0.00001 0.00005 0.00006 1.91954 A13 1.91748 0.00000 -0.00001 -0.00002 -0.00003 1.91745 A14 1.92292 0.00000 0.00001 0.00007 0.00008 1.92300 A15 1.91961 -0.00000 -0.00001 -0.00005 -0.00006 1.91955 A16 1.87456 -0.00001 -0.00000 -0.00008 -0.00008 1.87449 D1 -3.10345 -0.00001 -0.00017 -0.00042 -0.00059 -3.10404 D2 0.03338 -0.00000 -0.00018 -0.00032 -0.00050 0.03287 D3 -3.10646 0.00000 0.00001 0.00033 0.00035 -3.10611 D4 -0.99208 0.00001 0.00003 0.00047 0.00050 -0.99158 D5 1.06771 0.00000 0.00003 0.00039 0.00042 1.06813 D6 0.04000 -0.00001 0.00003 0.00023 0.00026 0.04026 D7 2.15437 0.00000 0.00005 0.00037 0.00041 2.15479 D8 -2.06902 -0.00000 0.00004 0.00029 0.00033 -2.06868 D9 -0.94248 0.00120 -0.00000 0.00000 -0.00000 -0.94248 D10 2.26534 0.00067 -0.00118 0.00097 -0.00021 2.26513 D11 -3.09071 -0.00028 -0.00063 0.00094 0.00031 -3.09040 D12 0.07405 -0.00027 -0.00067 0.00145 0.00078 0.07483 D13 -0.02350 0.00031 0.00069 -0.00013 0.00057 -0.02294 D14 3.14126 0.00033 0.00065 0.00038 0.00103 -3.14090 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003318 0.001800 NO RMS Displacement 0.001100 0.001200 YES Predicted change in Energy=-2.722243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370267 -0.327513 0.389259 2 8 0 0.797924 0.307492 0.045495 3 6 0 1.980655 0.063537 0.736112 4 6 0 2.144918 0.164923 2.042304 5 1 0 3.127742 -0.004669 2.460913 6 1 0 1.331942 0.390281 2.717326 7 6 0 -1.466278 0.086125 -0.554332 8 1 0 -2.397123 -0.390091 -0.257746 9 1 0 -1.578380 1.171731 -0.542793 10 1 0 -1.206985 -0.204464 -1.574150 11 8 0 -0.479451 -1.095161 1.302177 12 1 0 2.785107 -0.162190 0.047658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373345 0.000000 3 C 2.408331 1.391157 0.000000 4 C 3.049788 2.412875 1.320378 0.000000 5 H 4.078240 3.370421 2.072534 1.081636 0.000000 6 H 2.971976 2.725933 2.110165 1.080449 1.856510 7 C 1.504228 2.352745 3.680639 4.448536 5.495905 8 H 2.128539 3.284342 4.512036 5.121368 6.169586 9 H 2.139156 2.596115 3.940865 4.643203 5.705589 10 H 2.137805 2.627739 3.945907 4.944739 5.925497 11 O 1.197758 2.275604 2.777612 3.003816 3.942547 12 H 3.178114 2.041935 1.082620 2.120250 2.442542 6 7 8 9 10 6 H 0.000000 7 C 4.315819 0.000000 8 H 4.833835 1.086838 0.000000 9 H 4.439483 1.091440 1.786303 0.000000 10 H 5.021617 1.091651 1.784322 1.759416 0.000000 11 O 2.736846 2.411616 2.570594 3.122556 3.097726 12 H 3.089343 4.300969 5.196222 4.600869 4.309159 11 12 11 O 0.000000 12 H 3.619612 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4702778 2.5386588 2.0796931 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7863151062 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.65D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000571 0.000269 -0.000403 Rot= 1.000000 -0.000072 -0.000028 -0.000075 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567708159 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174257 0.000616977 0.000521083 2 8 0.000138221 -0.001410001 -0.000729868 3 6 0.000267833 0.001663576 0.000113003 4 6 -0.000230137 -0.000866581 0.000099276 5 1 0.000000152 0.000002729 -0.000001823 6 1 -0.000001584 -0.000001282 -0.000000294 7 6 -0.000004518 -0.000000259 0.000002502 8 1 0.000000044 -0.000000428 -0.000001118 9 1 0.000001482 -0.000000116 -0.000000786 10 1 0.000000051 0.000000090 -0.000000671 11 8 0.000000999 -0.000000616 -0.000002082 12 1 0.000001715 -0.000004089 0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663576 RMS 0.000437427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172395 RMS 0.000228497 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 52 out of 61 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 DE= -2.72D-07 DEPred=-2.72D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.30D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00027 0.01578 0.02261 0.03225 0.04075 Eigenvalues --- 0.04930 0.06633 0.07181 0.10385 0.11700 Eigenvalues --- 0.13759 0.14272 0.15832 0.16413 0.18812 Eigenvalues --- 0.21476 0.26284 0.27406 0.33715 0.34449 Eigenvalues --- 0.34601 0.34665 0.35323 0.35670 0.35916 Eigenvalues --- 0.36351 0.52916 0.62675 0.972441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.10762626D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02481 -0.02481 Iteration 1 RMS(Cart)= 0.00011017 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59525 -0.00001 -0.00000 -0.00002 -0.00002 2.59523 R2 2.84258 0.00000 -0.00000 0.00001 0.00001 2.84259 R3 2.26344 -0.00000 0.00000 -0.00000 0.00000 2.26344 R4 2.62891 -0.00000 0.00000 -0.00001 -0.00001 2.62889 R5 2.49515 0.00000 0.00000 0.00000 0.00000 2.49516 R6 2.04586 0.00000 0.00000 0.00000 0.00000 2.04586 R7 2.04400 -0.00000 -0.00000 -0.00000 -0.00000 2.04399 R8 2.04175 0.00000 0.00000 0.00000 0.00000 2.04176 R9 2.05383 -0.00000 -0.00000 -0.00000 -0.00000 2.05382 R10 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R11 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 A1 1.91305 0.00000 0.00000 -0.00000 0.00000 1.91306 A2 2.17082 -0.00000 -0.00001 0.00000 -0.00000 2.17082 A3 2.19930 0.00000 0.00000 -0.00000 -0.00000 2.19930 A4 2.11511 0.00001 -0.00003 0.00006 0.00003 2.11514 A5 2.19371 0.00001 -0.00000 0.00002 0.00001 2.19372 A6 1.93115 -0.00001 0.00001 0.00001 0.00002 1.93117 A7 2.15634 0.00003 -0.00000 -0.00002 -0.00002 2.15631 A8 2.07585 -0.00000 0.00000 -0.00001 -0.00001 2.07585 A9 2.14177 -0.00000 -0.00001 0.00000 -0.00000 2.14177 A10 2.06532 0.00000 0.00000 0.00001 0.00001 2.06534 A11 1.90961 0.00000 0.00000 0.00001 0.00001 1.90963 A12 1.91954 -0.00000 0.00000 -0.00001 -0.00001 1.91953 A13 1.91745 -0.00000 -0.00000 0.00000 0.00000 1.91745 A14 1.92300 0.00000 0.00000 0.00001 0.00001 1.92302 A15 1.91955 -0.00000 -0.00000 0.00000 -0.00000 1.91955 A16 1.87449 -0.00000 -0.00000 -0.00001 -0.00001 1.87447 D1 -3.10404 -0.00000 -0.00001 -0.00012 -0.00014 -3.10417 D2 0.03287 -0.00000 -0.00001 -0.00014 -0.00015 0.03272 D3 -3.10611 -0.00000 0.00001 -0.00011 -0.00010 -3.10621 D4 -0.99158 0.00000 0.00001 -0.00010 -0.00008 -0.99167 D5 1.06813 -0.00000 0.00001 -0.00012 -0.00011 1.06803 D6 0.04026 0.00000 0.00001 -0.00009 -0.00008 0.04018 D7 2.15479 0.00000 0.00001 -0.00008 -0.00007 2.15472 D8 -2.06868 -0.00000 0.00001 -0.00010 -0.00009 -2.06877 D9 -0.94248 0.00117 -0.00000 0.00000 0.00000 -0.94248 D10 2.26513 0.00065 -0.00001 -0.00005 -0.00006 2.26507 D11 -3.09040 -0.00029 0.00001 0.00003 0.00004 -3.09036 D12 0.07483 -0.00029 0.00002 -0.00000 0.00002 0.07485 D13 -0.02294 0.00029 0.00001 0.00010 0.00011 -0.02283 D14 -3.14090 0.00029 0.00003 0.00006 0.00008 -3.14081 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.056757D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3733 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3204 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0826 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0816 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0804 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6098 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.379 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.0106 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1868 -DE/DX = 0.0 ! ! A5 A(2,3,4) 125.6902 -DE/DX = 0.0 ! ! A6 A(2,3,12) 110.6468 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.5491 -DE/DX = 0.0 ! ! A8 A(3,4,5) 118.9377 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.7146 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3343 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4128 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9816 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8617 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.18 -DE/DX = 0.0 ! ! A15 A(8,7,10) 109.9822 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4001 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.8482 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 1.8835 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -177.967 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -56.8136 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 61.1994 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 2.3067 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 123.4602 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -118.5269 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -54.0 -DE/DX = 0.0012 ! ! D10 D(1,2,3,12) 129.7823 -DE/DX = 0.0007 ! ! D11 D(2,3,4,5) -177.0667 -DE/DX = -0.0003 ! ! D12 D(2,3,4,6) 4.2875 -DE/DX = -0.0003 ! ! D13 D(12,3,4,5) -1.3143 -DE/DX = 0.0003 ! ! D14 D(12,3,4,6) -179.9601 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03025076 RMS(Int)= 0.00979322 Iteration 2 RMS(Cart)= 0.00056627 RMS(Int)= 0.00978553 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00978553 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00978553 Iteration 1 RMS(Cart)= 0.01083292 RMS(Int)= 0.00350507 Iteration 2 RMS(Cart)= 0.00388188 RMS(Int)= 0.00388701 Iteration 3 RMS(Cart)= 0.00139084 RMS(Int)= 0.00418272 Iteration 4 RMS(Cart)= 0.00049830 RMS(Int)= 0.00430425 Iteration 5 RMS(Cart)= 0.00017852 RMS(Int)= 0.00434956 Iteration 6 RMS(Cart)= 0.00006396 RMS(Int)= 0.00436602 Iteration 7 RMS(Cart)= 0.00002291 RMS(Int)= 0.00437194 Iteration 8 RMS(Cart)= 0.00000821 RMS(Int)= 0.00437406 Iteration 9 RMS(Cart)= 0.00000294 RMS(Int)= 0.00437483 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00437510 Iteration 11 RMS(Cart)= 0.00000038 RMS(Int)= 0.00437520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365155 -0.301049 0.402457 2 8 0 0.804650 0.313711 0.028622 3 6 0 1.988980 0.092301 0.724089 4 6 0 2.132404 0.137567 2.035959 5 1 0 3.112676 -0.029996 2.461313 6 1 0 1.305160 0.314653 2.708147 7 6 0 -1.463012 0.079356 -0.552944 8 1 0 -2.394897 -0.379912 -0.233685 9 1 0 -1.569912 1.165129 -0.585021 10 1 0 -1.209222 -0.253615 -1.561183 11 8 0 -0.474292 -1.030486 1.346270 12 1 0 2.802422 -0.107660 0.038199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373363 0.000000 3 C 2.408344 1.391162 0.000000 4 C 3.016374 2.413163 1.320463 0.000000 5 H 4.050638 3.370920 2.072582 1.081636 0.000000 6 H 2.912945 2.725869 2.110340 1.080522 1.856562 7 C 1.504257 2.352750 3.680656 4.430894 5.480385 8 H 2.128556 3.284360 4.512061 5.090729 6.141565 9 H 2.139212 2.596154 3.940868 4.651082 5.712714 10 H 2.137892 2.627741 3.945963 4.925335 5.908408 11 O 1.197820 2.275688 2.777673 2.938517 3.887241 12 H 3.194311 2.041749 1.082644 2.121345 2.444129 6 7 8 9 10 6 H 0.000000 7 C 4.284023 0.000000 8 H 4.777784 1.086859 0.000000 9 H 4.453572 1.091494 1.786389 0.000000 10 H 4.987206 1.091707 1.784384 1.759495 0.000000 11 O 2.613533 2.411707 2.570648 3.122658 3.097892 12 H 3.090107 4.310261 5.211541 4.596270 4.321182 11 12 11 O 0.000000 12 H 3.646849 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4690257 2.5758415 2.0862592 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1670191872 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.57D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.003507 0.013746 0.005496 Rot= 0.999961 0.007438 -0.001176 0.004608 Ang= 1.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567816900 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119533 0.000768210 0.000265288 2 8 0.000884971 -0.000813906 -0.001095191 3 6 -0.001192026 -0.001283928 0.000574667 4 6 0.000371436 -0.000033469 0.000877119 5 1 0.000187858 0.000307796 -0.000145411 6 1 0.000552472 -0.000017485 -0.000197444 7 6 0.000034521 -0.000053758 -0.000025853 8 1 0.000004894 0.000008870 -0.000001635 9 1 0.000015773 -0.000031549 0.000019581 10 1 -0.000012359 0.000015572 0.000022910 11 8 -0.000655515 -0.000150118 -0.000135885 12 1 -0.000072493 0.001283764 -0.000158148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283928 RMS 0.000534375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818195 RMS 0.000735520 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.01578 0.02259 0.03225 0.04074 Eigenvalues --- 0.04930 0.06633 0.07181 0.10386 0.11700 Eigenvalues --- 0.13764 0.14274 0.15833 0.16413 0.18812 Eigenvalues --- 0.21473 0.26284 0.27408 0.33709 0.34447 Eigenvalues --- 0.34601 0.34664 0.35323 0.35670 0.35916 Eigenvalues --- 0.36350 0.52918 0.62675 0.972441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.08852284D-04 EMin= 2.72533138D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02373550 RMS(Int)= 0.00035475 Iteration 2 RMS(Cart)= 0.00040072 RMS(Int)= 0.00009666 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009666 Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59528 0.00041 0.00000 -0.00110 -0.00110 2.59418 R2 2.84263 -0.00006 0.00000 0.00007 0.00007 2.84270 R3 2.26355 0.00004 0.00000 0.00027 0.00027 2.26383 R4 2.62892 0.00030 0.00000 -0.00179 -0.00179 2.62713 R5 2.49531 0.00066 0.00000 0.00128 0.00128 2.49659 R6 2.04590 -0.00019 0.00000 -0.00034 -0.00034 2.04556 R7 2.04400 0.00007 0.00000 0.00024 0.00024 2.04424 R8 2.04189 -0.00055 0.00000 -0.00158 -0.00158 2.04031 R9 2.05387 -0.00001 0.00000 -0.00002 -0.00002 2.05385 R10 2.06262 -0.00003 0.00000 -0.00004 -0.00004 2.06258 R11 2.06303 -0.00003 0.00000 -0.00015 -0.00015 2.06288 A1 1.91301 -0.00050 0.00000 -0.00059 -0.00059 1.91242 A2 2.17085 0.00103 0.00000 0.00160 0.00160 2.17244 A3 2.19932 -0.00052 0.00000 -0.00100 -0.00100 2.19832 A4 2.11510 0.00282 0.00000 0.00949 0.00949 2.12459 A5 2.19405 0.00229 0.00000 0.01298 0.01262 2.20667 A6 1.93085 -0.00144 0.00000 -0.00930 -0.00965 1.92119 A7 2.15812 -0.00086 0.00000 -0.00456 -0.00491 2.15320 A8 2.07581 -0.00035 0.00000 -0.00549 -0.00549 2.07032 A9 2.14184 0.00037 0.00000 0.00466 0.00466 2.14650 A10 2.06531 -0.00001 0.00000 0.00082 0.00082 2.06612 A11 1.90958 0.00001 0.00000 -0.00031 -0.00031 1.90927 A12 1.91953 -0.00004 0.00000 -0.00010 -0.00010 1.91943 A13 1.91748 0.00002 0.00000 0.00044 0.00044 1.91791 A14 1.92304 0.00001 0.00000 -0.00044 -0.00044 1.92260 A15 1.91955 -0.00000 0.00000 0.00021 0.00021 1.91976 A16 1.87447 0.00001 0.00000 0.00022 0.00022 1.87469 D1 -3.10417 0.00001 0.00000 0.00540 0.00540 -3.09877 D2 0.03272 -0.00003 0.00000 0.00594 0.00594 0.03866 D3 -3.10621 -0.00001 0.00000 -0.00034 -0.00034 -3.10654 D4 -0.99166 -0.00002 0.00000 -0.00114 -0.00114 -0.99280 D5 1.06804 -0.00003 0.00000 -0.00067 -0.00067 1.06737 D6 0.04018 0.00003 0.00000 -0.00089 -0.00089 0.03929 D7 2.15472 0.00002 0.00000 -0.00170 -0.00170 2.15303 D8 -2.06876 0.00001 0.00000 -0.00122 -0.00122 -2.06998 D9 -0.83776 0.00012 0.00000 0.00000 0.00000 -0.83776 D10 2.32349 0.00123 0.00000 0.04887 0.04884 2.37233 D11 -3.11634 0.00093 0.00000 0.02657 0.02657 -3.08976 D12 0.04887 0.00055 0.00000 0.02708 0.02708 0.07594 D13 0.00316 -0.00032 0.00000 -0.02838 -0.02838 -0.02522 D14 -3.11482 -0.00070 0.00000 -0.02788 -0.02788 3.14049 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.059106 0.001800 NO RMS Displacement 0.023582 0.001200 NO Predicted change in Energy=-1.050567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378177 -0.300975 0.406900 2 8 0 0.798674 0.301301 0.037021 3 6 0 1.982541 0.081196 0.731800 4 6 0 2.144296 0.131458 2.042036 5 1 0 3.136522 -0.014175 2.447611 6 1 0 1.327033 0.289984 2.729551 7 6 0 -1.464765 0.078734 -0.561625 8 1 0 -2.402675 -0.370730 -0.246115 9 1 0 -1.563672 1.164890 -0.603957 10 1 0 -1.204951 -0.264952 -1.564636 11 8 0 -0.502428 -1.020348 1.356734 12 1 0 2.797406 -0.076382 0.036900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372780 0.000000 3 C 2.413421 1.390218 0.000000 4 C 3.037028 2.420668 1.321140 0.000000 5 H 4.074293 3.372833 2.069970 1.081764 0.000000 6 H 2.941374 2.743904 2.112887 1.079688 1.856409 7 C 1.504292 2.351822 3.681966 4.450523 5.498725 8 H 2.128353 3.283356 4.515603 5.114956 6.169765 9 H 2.139157 2.595634 3.941353 4.671005 5.726612 10 H 2.138178 2.626873 3.943798 4.937882 5.916874 11 O 1.197965 2.276239 2.789088 2.966722 3.929931 12 H 3.204944 2.034103 1.082461 2.119038 2.435241 6 7 8 9 10 6 H 0.000000 7 C 4.320949 0.000000 8 H 4.816830 1.086849 0.000000 9 H 4.498212 1.091471 1.786087 0.000000 10 H 5.015869 1.091630 1.784441 1.759555 0.000000 11 O 2.636005 2.411260 2.569449 3.121828 3.098155 12 H 3.089756 4.306785 5.216089 4.579351 4.315013 11 12 11 O 0.000000 12 H 3.677219 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4894604 2.5579907 2.0710548 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8795443538 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.63D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.008974 -0.007258 0.005175 Rot= 0.999990 0.003121 0.000624 0.003048 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567916782 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167826 0.000795851 0.000575432 2 8 0.000132397 -0.001689677 -0.000841901 3 6 0.000200085 0.001996625 0.000143610 4 6 -0.000178560 -0.001044475 0.000053701 5 1 -0.000008396 0.000026188 -0.000008246 6 1 -0.000087265 -0.000030349 0.000005904 7 6 -0.000036155 0.000005234 0.000039158 8 1 0.000000081 -0.000006371 -0.000014077 9 1 0.000012497 -0.000001648 -0.000010247 10 1 0.000002277 0.000000957 -0.000008918 11 8 0.000086752 -0.000002221 0.000028658 12 1 0.000044113 -0.000050113 0.000036926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996625 RMS 0.000521054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001412070 RMS 0.000285249 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.99D-05 DEPred=-1.05D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 4.2437D-01 2.3066D-01 Trust test= 9.51D-01 RLast= 7.69D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.01582 0.02272 0.03214 0.04045 Eigenvalues --- 0.04929 0.06636 0.07180 0.10407 0.11693 Eigenvalues --- 0.13812 0.14277 0.15831 0.16412 0.18885 Eigenvalues --- 0.21519 0.26409 0.27830 0.33837 0.34457 Eigenvalues --- 0.34607 0.34671 0.35323 0.35683 0.35921 Eigenvalues --- 0.36466 0.53402 0.62683 0.972471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.59901781D-07 EMin= 2.72529481D-04 Quartic linear search produced a step of -0.03890. Iteration 1 RMS(Cart)= 0.00186823 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59418 -0.00010 0.00004 -0.00008 -0.00004 2.59414 R2 2.84270 0.00001 -0.00000 -0.00003 -0.00003 2.84267 R3 2.26383 0.00001 -0.00001 0.00005 0.00004 2.26387 R4 2.62713 -0.00005 0.00007 0.00004 0.00011 2.62724 R5 2.49659 -0.00002 -0.00005 0.00003 -0.00002 2.49657 R6 2.04556 0.00002 0.00001 0.00001 0.00002 2.04558 R7 2.04424 -0.00001 -0.00001 -0.00005 -0.00006 2.04418 R8 2.04031 0.00007 0.00006 0.00011 0.00017 2.04048 R9 2.05385 -0.00000 0.00000 -0.00001 -0.00001 2.05383 R10 2.06258 -0.00000 0.00000 0.00001 0.00001 2.06259 R11 2.06288 0.00001 0.00001 0.00002 0.00003 2.06291 A1 1.91242 0.00008 0.00002 0.00020 0.00022 1.91264 A2 2.17244 -0.00014 -0.00006 -0.00024 -0.00031 2.17214 A3 2.19832 0.00006 0.00004 0.00004 0.00008 2.19840 A4 2.12459 -0.00035 -0.00037 -0.00072 -0.00109 2.12349 A5 2.20667 -0.00016 -0.00049 -0.00019 -0.00067 2.20600 A6 1.92119 0.00013 0.00038 0.00036 0.00075 1.92195 A7 2.15320 0.00007 0.00019 -0.00026 -0.00005 2.15315 A8 2.07032 0.00003 0.00021 0.00009 0.00030 2.07062 A9 2.14650 -0.00007 -0.00018 -0.00035 -0.00053 2.14597 A10 2.06612 0.00003 -0.00003 0.00026 0.00023 2.06635 A11 1.90927 0.00002 0.00001 0.00015 0.00016 1.90943 A12 1.91943 -0.00000 0.00000 -0.00010 -0.00010 1.91933 A13 1.91791 -0.00000 -0.00002 0.00002 0.00000 1.91791 A14 1.92260 0.00001 0.00002 0.00008 0.00010 1.92270 A15 1.91976 -0.00001 -0.00001 -0.00001 -0.00002 1.91974 A16 1.87469 -0.00001 -0.00001 -0.00014 -0.00015 1.87454 D1 -3.09877 -0.00001 -0.00021 -0.00109 -0.00130 -3.10007 D2 0.03866 -0.00001 -0.00023 -0.00108 -0.00131 0.03735 D3 -3.10654 -0.00001 0.00001 -0.00130 -0.00128 -3.10783 D4 -0.99280 0.00001 0.00004 -0.00117 -0.00112 -0.99393 D5 1.06737 -0.00000 0.00003 -0.00139 -0.00136 1.06601 D6 0.03929 -0.00001 0.00003 -0.00130 -0.00127 0.03802 D7 2.15303 0.00001 0.00007 -0.00117 -0.00111 2.15192 D8 -2.06998 -0.00000 0.00005 -0.00139 -0.00135 -2.07133 D9 -0.83776 0.00141 -0.00000 0.00000 -0.00000 -0.83776 D10 2.37233 0.00078 -0.00190 0.00138 -0.00052 2.37181 D11 -3.08976 -0.00033 -0.00103 0.00148 0.00045 -3.08931 D12 0.07594 -0.00032 -0.00105 0.00183 0.00078 0.07672 D13 -0.02522 0.00038 0.00110 -0.00004 0.00106 -0.02416 D14 3.14049 0.00039 0.00108 0.00031 0.00139 -3.14131 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004325 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy=-4.421253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377141 -0.301058 0.406436 2 8 0 0.799513 0.300975 0.035609 3 6 0 1.982962 0.080654 0.731152 4 6 0 2.143246 0.131904 2.041519 5 1 0 3.134859 -0.013456 2.448608 6 1 0 1.324744 0.290767 2.727623 7 6 0 -1.464728 0.078960 -0.560824 8 1 0 -2.402161 -0.371416 -0.245218 9 1 0 -1.564222 1.165113 -0.601943 10 1 0 -1.205417 -0.263388 -1.564439 11 8 0 -0.500356 -1.020580 1.356318 12 1 0 2.798504 -0.078474 0.037380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372761 0.000000 3 C 2.412723 1.390277 0.000000 4 C 3.035342 2.420305 1.321128 0.000000 5 H 4.072755 3.372725 2.070117 1.081734 0.000000 6 H 2.938465 2.742792 2.112651 1.079778 1.856588 7 C 1.504277 2.351980 3.681816 4.448872 5.497402 8 H 2.128451 3.283548 4.515192 5.113044 6.167935 9 H 2.139075 2.596237 3.941535 4.669125 5.725055 10 H 2.138179 2.626482 3.943838 4.936875 5.916504 11 O 1.197986 2.276058 2.787547 2.964178 3.927109 12 H 3.204757 2.034687 1.082474 2.119008 2.435443 6 7 8 9 10 6 H 0.000000 7 C 4.317395 0.000000 8 H 4.813116 1.086842 0.000000 9 H 4.494065 1.091475 1.786146 0.000000 10 H 5.013043 1.091645 1.784436 1.759475 0.000000 11 O 2.632698 2.411314 2.569668 3.121515 3.098593 12 H 3.089614 4.307874 5.216569 4.581334 4.316411 11 12 11 O 0.000000 12 H 3.675546 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4883758 2.5595079 2.0723890 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9062516858 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.63D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000776 -0.000192 -0.000610 Rot= 1.000000 -0.000017 -0.000053 -0.000055 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.567917225 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191482 0.000753864 0.000577245 2 8 0.000175296 -0.001736573 -0.000826666 3 6 0.000240467 0.002018489 0.000180162 4 6 -0.000228705 -0.001032470 0.000081836 5 1 0.000001389 0.000001704 -0.000002149 6 1 0.000000509 -0.000002210 -0.000003448 7 6 -0.000005144 0.000003154 -0.000000331 8 1 0.000002081 -0.000000178 0.000000087 9 1 0.000001058 0.000000501 -0.000001273 10 1 0.000000534 -0.000000055 -0.000000393 11 8 0.000003615 -0.000000554 -0.000003782 12 1 0.000000382 -0.000005673 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018489 RMS 0.000525930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001367316 RMS 0.000266576 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 53 out of 61 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 DE= -4.43D-07 DEPred=-4.42D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.46D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00027 0.01531 0.02250 0.03172 0.04047 Eigenvalues --- 0.04930 0.06632 0.07179 0.10430 0.11675 Eigenvalues --- 0.13834 0.14283 0.15831 0.16413 0.18967 Eigenvalues --- 0.21570 0.26545 0.29107 0.33979 0.34445 Eigenvalues --- 0.34609 0.34677 0.35323 0.35724 0.35946 Eigenvalues --- 0.36588 0.52613 0.62751 0.972311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.84934659D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02214 -0.02214 Iteration 1 RMS(Cart)= 0.00021139 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59414 -0.00002 -0.00000 -0.00004 -0.00005 2.59410 R2 2.84267 0.00000 -0.00000 0.00001 0.00001 2.84268 R3 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 R4 2.62724 -0.00002 0.00000 -0.00005 -0.00005 2.62720 R5 2.49657 0.00001 -0.00000 0.00002 0.00002 2.49659 R6 2.04558 0.00000 0.00000 0.00001 0.00001 2.04559 R7 2.04418 0.00000 -0.00000 0.00000 -0.00000 2.04418 R8 2.04048 -0.00000 0.00000 -0.00001 -0.00001 2.04048 R9 2.05383 -0.00000 -0.00000 -0.00001 -0.00001 2.05383 R10 2.06259 0.00000 0.00000 -0.00000 -0.00000 2.06259 R11 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 A1 1.91264 -0.00000 0.00000 -0.00001 -0.00001 1.91263 A2 2.17214 -0.00000 -0.00001 -0.00000 -0.00001 2.17213 A3 2.19840 0.00000 0.00000 0.00001 0.00002 2.19842 A4 2.12349 0.00001 -0.00002 0.00006 0.00004 2.12353 A5 2.20600 0.00002 -0.00001 0.00005 0.00003 2.20604 A6 1.92195 -0.00002 0.00002 -0.00001 0.00001 1.92195 A7 2.15315 0.00004 -0.00000 -0.00003 -0.00004 2.15311 A8 2.07062 -0.00000 0.00001 -0.00003 -0.00002 2.07059 A9 2.14597 -0.00000 -0.00001 0.00001 -0.00001 2.14596 A10 2.06635 0.00000 0.00001 0.00002 0.00003 2.06638 A11 1.90943 -0.00000 0.00000 -0.00001 -0.00000 1.90943 A12 1.91933 0.00000 -0.00000 0.00001 0.00001 1.91934 A13 1.91791 -0.00000 0.00000 -0.00001 -0.00001 1.91790 A14 1.92270 0.00000 0.00000 0.00002 0.00003 1.92273 A15 1.91974 0.00000 -0.00000 -0.00001 -0.00001 1.91973 A16 1.87454 -0.00000 -0.00000 -0.00001 -0.00001 1.87453 D1 -3.10007 -0.00001 -0.00003 -0.00031 -0.00034 -3.10041 D2 0.03735 -0.00001 -0.00003 -0.00033 -0.00036 0.03698 D3 -3.10783 -0.00000 -0.00003 0.00011 0.00008 -3.10775 D4 -0.99393 0.00000 -0.00002 0.00014 0.00012 -0.99381 D5 1.06601 -0.00000 -0.00003 0.00013 0.00010 1.06611 D6 0.03802 -0.00000 -0.00003 0.00014 0.00011 0.03813 D7 2.15192 0.00000 -0.00002 0.00017 0.00014 2.15206 D8 -2.07133 0.00000 -0.00003 0.00016 0.00013 -2.07120 D9 -0.83776 0.00137 -0.00000 0.00000 0.00000 -0.83776 D10 2.37181 0.00076 -0.00001 -0.00012 -0.00013 2.37168 D11 -3.08931 -0.00034 0.00001 -0.00001 0.00000 -3.08931 D12 0.07672 -0.00034 0.00002 -0.00002 -0.00000 0.07672 D13 -0.02416 0.00034 0.00002 0.00012 0.00015 -0.02401 D14 -3.14131 0.00034 0.00003 0.00011 0.00014 -3.14116 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-4.492535D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5043 -DE/DX = 0.0 ! ! R3 R(1,11) 1.198 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3903 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3211 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0825 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0798 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.5862 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.4542 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.9591 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6672 -DE/DX = 0.0 ! ! A5 A(2,3,4) 126.3945 -DE/DX = 0.0 ! ! A6 A(2,3,12) 110.1194 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.3663 -DE/DX = 0.0 ! ! A8 A(3,4,5) 118.6376 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.9548 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3933 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4023 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9696 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.8884 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1625 -DE/DX = 0.0 ! ! A15 A(8,7,10) 109.9928 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4033 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.621 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 2.1398 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.0654 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -56.9479 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 61.0779 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 2.1783 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 123.2959 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -118.6784 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -48.0 -DE/DX = 0.0014 ! ! D10 D(1,2,3,12) 135.8947 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -177.0046 -DE/DX = -0.0003 ! ! D12 D(2,3,4,6) 4.396 -DE/DX = -0.0003 ! ! D13 D(12,3,4,5) -1.3842 -DE/DX = 0.0003 ! ! D14 D(12,3,4,6) -179.9836 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.03009342 RMS(Int)= 0.00979677 Iteration 2 RMS(Cart)= 0.00057185 RMS(Int)= 0.00978915 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00978915 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00978915 Iteration 1 RMS(Cart)= 0.01078099 RMS(Int)= 0.00350898 Iteration 2 RMS(Cart)= 0.00386562 RMS(Int)= 0.00389148 Iteration 3 RMS(Cart)= 0.00138598 RMS(Int)= 0.00418785 Iteration 4 RMS(Cart)= 0.00049692 RMS(Int)= 0.00430974 Iteration 5 RMS(Cart)= 0.00017816 RMS(Int)= 0.00435523 Iteration 6 RMS(Cart)= 0.00006388 RMS(Int)= 0.00437176 Iteration 7 RMS(Cart)= 0.00002290 RMS(Int)= 0.00437772 Iteration 8 RMS(Cart)= 0.00000821 RMS(Int)= 0.00437986 Iteration 9 RMS(Cart)= 0.00000294 RMS(Int)= 0.00438062 Iteration 10 RMS(Cart)= 0.00000106 RMS(Int)= 0.00438090 Iteration 11 RMS(Cart)= 0.00000038 RMS(Int)= 0.00438100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372936 -0.274115 0.418979 2 8 0 0.805347 0.306879 0.020767 3 6 0 1.989776 0.109612 0.721519 4 6 0 2.132439 0.104477 2.035001 5 1 0 3.121918 -0.037572 2.448409 6 1 0 1.302025 0.213888 2.716553 7 6 0 -1.461656 0.071642 -0.559842 8 1 0 -2.400223 -0.361114 -0.223573 9 1 0 -1.556177 1.155757 -0.644678 10 1 0 -1.206975 -0.312345 -1.549541 11 8 0 -0.496601 -0.954102 1.397571 12 1 0 2.812868 -0.023007 0.031058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372763 0.000000 3 C 2.412713 1.390266 0.000000 4 C 3.005289 2.420595 1.321217 0.000000 5 H 4.048277 3.373217 2.070159 1.081736 0.000000 6 H 2.884872 2.742735 2.112826 1.079848 1.856649 7 C 1.504311 2.351967 3.681808 4.433037 5.483672 8 H 2.128459 3.283535 4.515183 5.085564 6.143144 9 H 2.139150 2.596191 3.941408 4.678864 5.733742 10 H 2.138260 2.626547 3.943980 4.916744 5.899019 11 O 1.198047 2.276121 2.787580 2.904954 3.877882 12 H 3.219144 2.034471 1.082500 2.120148 2.437070 6 7 8 9 10 6 H 0.000000 7 C 4.288698 0.000000 8 H 4.762521 1.086859 0.000000 9 H 4.511575 1.091529 1.786236 0.000000 10 H 4.977103 1.091701 1.784492 1.759557 0.000000 11 O 2.517731 2.411421 2.569732 3.121697 3.098701 12 H 3.090413 4.316211 5.230246 4.575441 4.329105 11 12 11 O 0.000000 12 H 3.699578 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.4893197 2.5939278 2.0777188 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2636177809 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.50D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.002673 0.014125 0.005680 Rot= 0.999960 0.007438 -0.001103 0.004745 Ang= 1.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568046737 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012680 0.001002524 0.000108869 2 8 0.000725512 -0.001101601 -0.001037262 3 6 -0.001129763 -0.001038619 0.000468723 4 6 0.000377978 -0.000217695 0.001062676 5 1 0.000214164 0.000310925 -0.000178825 6 1 0.000638500 0.000065671 -0.000241010 7 6 0.000022493 -0.000034112 -0.000022624 8 1 0.000003968 0.000006893 -0.000001095 9 1 0.000007358 -0.000034520 0.000018290 10 1 -0.000012306 0.000013444 0.000022764 11 8 -0.000718492 -0.000226652 -0.000104297 12 1 -0.000116731 0.001253741 -0.000096209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253741 RMS 0.000541339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003269458 RMS 0.000823477 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00027 0.01531 0.02248 0.03172 0.04046 Eigenvalues --- 0.04929 0.06632 0.07179 0.10433 0.11676 Eigenvalues --- 0.13836 0.14285 0.15832 0.16413 0.18967 Eigenvalues --- 0.21566 0.26544 0.29110 0.33974 0.34443 Eigenvalues --- 0.34609 0.34675 0.35323 0.35723 0.35946 Eigenvalues --- 0.36586 0.52617 0.62751 0.972311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.13387772D-04 EMin= 2.72718020D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02317278 RMS(Int)= 0.00033003 Iteration 2 RMS(Cart)= 0.00038422 RMS(Int)= 0.00009052 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009052 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59415 0.00031 0.00000 -0.00151 -0.00151 2.59264 R2 2.84274 -0.00004 0.00000 0.00006 0.00006 2.84280 R3 2.26398 0.00012 0.00000 0.00049 0.00049 2.26447 R4 2.62722 0.00045 0.00000 -0.00132 -0.00132 2.62590 R5 2.49674 0.00077 0.00000 0.00130 0.00130 2.49804 R6 2.04563 -0.00018 0.00000 -0.00033 -0.00033 2.04530 R7 2.04418 0.00009 0.00000 0.00027 0.00027 2.04445 R8 2.04062 -0.00064 0.00000 -0.00160 -0.00160 2.03901 R9 2.05387 -0.00001 0.00000 0.00003 0.00003 2.05389 R10 2.06269 -0.00004 0.00000 -0.00004 -0.00004 2.06265 R11 2.06302 -0.00003 0.00000 -0.00017 -0.00017 2.06285 A1 1.91259 -0.00053 0.00000 -0.00019 -0.00019 1.91240 A2 2.17215 0.00111 0.00000 0.00149 0.00149 2.17364 A3 2.19844 -0.00058 0.00000 -0.00131 -0.00131 2.19713 A4 2.12349 0.00327 0.00000 0.00943 0.00943 2.13292 A5 2.20636 0.00261 0.00000 0.01335 0.01301 2.21938 A6 1.92162 -0.00159 0.00000 -0.00919 -0.00952 1.91210 A7 2.15499 -0.00104 0.00000 -0.00509 -0.00542 2.14956 A8 2.07055 -0.00045 0.00000 -0.00601 -0.00601 2.06454 A9 2.14603 0.00044 0.00000 0.00487 0.00487 2.15090 A10 2.06635 0.00001 0.00000 0.00116 0.00116 2.06751 A11 1.90938 0.00000 0.00000 -0.00028 -0.00028 1.90910 A12 1.91934 -0.00002 0.00000 -0.00012 -0.00012 1.91921 A13 1.91793 0.00002 0.00000 0.00059 0.00059 1.91852 A14 1.92275 0.00000 0.00000 -0.00065 -0.00065 1.92210 A15 1.91973 -0.00000 0.00000 0.00025 0.00025 1.91998 A16 1.87453 0.00001 0.00000 0.00023 0.00023 1.87476 D1 -3.10041 -0.00003 0.00000 0.00483 0.00483 -3.09558 D2 0.03698 -0.00008 0.00000 0.00532 0.00532 0.04230 D3 -3.10774 -0.00002 0.00000 -0.00294 -0.00294 -3.11068 D4 -0.99381 -0.00003 0.00000 -0.00400 -0.00400 -0.99781 D5 1.06613 -0.00003 0.00000 -0.00343 -0.00343 1.06269 D6 0.03813 0.00003 0.00000 -0.00344 -0.00344 0.03469 D7 2.15206 0.00002 0.00000 -0.00451 -0.00451 2.14756 D8 -2.07119 0.00002 0.00000 -0.00394 -0.00394 -2.07513 D9 -0.73304 0.00019 0.00000 0.00000 0.00000 -0.73304 D10 2.43017 0.00122 0.00000 0.04752 0.04751 2.47768 D11 -3.11529 0.00088 0.00000 0.02613 0.02613 -3.08916 D12 0.05075 0.00045 0.00000 0.02531 0.02531 0.07605 D13 0.00197 -0.00027 0.00000 -0.02737 -0.02736 -0.02539 D14 -3.11518 -0.00070 0.00000 -0.02819 -0.02819 3.13982 Item Value Threshold Converged? Maximum Force 0.003269 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.053581 0.001800 NO RMS Displacement 0.023015 0.001200 NO Predicted change in Energy=-1.073120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385804 -0.273638 0.422702 2 8 0 0.799543 0.293939 0.028884 3 6 0 1.983556 0.097329 0.729139 4 6 0 2.144884 0.098288 2.041165 5 1 0 3.145441 -0.021637 2.434816 6 1 0 1.326062 0.191501 2.737644 7 6 0 -1.463564 0.071229 -0.568538 8 1 0 -2.407596 -0.353491 -0.237314 9 1 0 -1.551406 1.155223 -0.661441 10 1 0 -1.202614 -0.321012 -1.553255 11 8 0 -0.524689 -0.943077 1.406826 12 1 0 2.805992 0.005347 0.031594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371964 0.000000 3 C 2.417724 1.389568 0.000000 4 C 3.026902 2.428476 1.321907 0.000000 5 H 4.072076 3.375106 2.067236 1.081877 0.000000 6 H 2.916470 2.761358 2.115480 1.079000 1.856683 7 C 1.504345 2.351204 3.683378 4.453333 5.501971 8 H 2.128295 3.282646 4.518792 5.110836 6.171437 9 H 2.139074 2.597175 3.943198 4.699336 5.747363 10 H 2.138651 2.624873 3.941574 4.929646 5.907615 11 O 1.198306 2.276515 2.798749 2.934868 3.921183 12 H 3.227749 2.027100 1.082327 2.117564 2.427227 6 7 8 9 10 6 H 0.000000 7 C 4.327506 0.000000 8 H 4.804955 1.086873 0.000000 9 H 4.556573 1.091509 1.785823 0.000000 10 H 5.006864 1.091612 1.784583 1.759619 0.000000 11 O 2.546296 2.410884 2.568296 3.120054 3.099778 12 H 3.089912 4.312030 5.232837 4.559543 4.322867 11 12 11 O 0.000000 12 H 3.726152 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5096997 2.5745992 2.0625885 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9582441613 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.55D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.008791 -0.007396 0.004693 Rot= 0.999990 0.003143 0.000646 0.003098 Ang= 0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568146230 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142719 0.000842657 0.000604200 2 8 0.000188009 -0.001959738 -0.000813294 3 6 0.000039638 0.002295651 0.000132475 4 6 -0.000164160 -0.001126935 0.000080005 5 1 -0.000001828 0.000011843 -0.000005881 6 1 -0.000084820 -0.000036064 -0.000021358 7 6 -0.000047874 0.000039652 0.000021615 8 1 0.000021117 -0.000005062 -0.000005792 9 1 0.000012202 0.000004864 -0.000017585 10 1 0.000007047 0.000001275 -0.000009239 11 8 0.000130744 0.000011954 0.000010489 12 1 0.000042643 -0.000080097 0.000024366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295651 RMS 0.000583716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501338 RMS 0.000308493 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.95D-05 DEPred=-1.07D-04 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 4.2437D-01 2.2675D-01 Trust test= 9.27D-01 RLast= 7.56D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.01543 0.02288 0.03162 0.04041 Eigenvalues --- 0.04930 0.06635 0.07178 0.10445 0.11659 Eigenvalues --- 0.13883 0.14288 0.15831 0.16413 0.18976 Eigenvalues --- 0.21594 0.26564 0.29458 0.34107 0.34464 Eigenvalues --- 0.34621 0.34692 0.35322 0.35723 0.35945 Eigenvalues --- 0.36775 0.53618 0.62734 0.972461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.69981723D-07 EMin= 2.72759738D-04 Quartic linear search produced a step of -0.06001. Iteration 1 RMS(Cart)= 0.00290948 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59264 -0.00018 0.00009 -0.00027 -0.00018 2.59246 R2 2.84280 0.00002 -0.00000 0.00004 0.00003 2.84283 R3 2.26447 -0.00001 -0.00003 0.00003 -0.00000 2.26447 R4 2.62590 -0.00019 0.00008 -0.00028 -0.00020 2.62570 R5 2.49804 0.00002 -0.00008 0.00015 0.00008 2.49812 R6 2.04530 0.00002 0.00002 0.00004 0.00006 2.04536 R7 2.04445 -0.00001 -0.00002 -0.00001 -0.00003 2.04442 R8 2.03901 0.00005 0.00010 -0.00000 0.00009 2.03911 R9 2.05389 -0.00002 -0.00000 -0.00006 -0.00006 2.05383 R10 2.06265 0.00001 0.00000 -0.00000 0.00000 2.06265 R11 2.06285 0.00001 0.00001 0.00004 0.00006 2.06290 A1 1.91240 0.00005 0.00001 0.00006 0.00007 1.91248 A2 2.17364 -0.00017 -0.00009 -0.00028 -0.00037 2.17327 A3 2.19713 0.00012 0.00008 0.00022 0.00030 2.19743 A4 2.13292 -0.00042 -0.00057 -0.00061 -0.00117 2.13175 A5 2.21938 -0.00019 -0.00078 0.00007 -0.00069 2.21869 A6 1.91210 0.00014 0.00057 0.00030 0.00089 1.91299 A7 2.14956 0.00009 0.00033 -0.00044 -0.00009 2.14947 A8 2.06454 0.00004 0.00036 -0.00005 0.00031 2.06486 A9 2.15090 -0.00009 -0.00029 -0.00036 -0.00066 2.15024 A10 2.06751 0.00005 -0.00007 0.00041 0.00034 2.06785 A11 1.90910 -0.00001 0.00002 0.00004 0.00005 1.90915 A12 1.91921 0.00001 0.00001 0.00003 0.00003 1.91925 A13 1.91852 -0.00001 -0.00004 -0.00010 -0.00014 1.91838 A14 1.92210 0.00001 0.00004 0.00024 0.00028 1.92237 A15 1.91998 0.00000 -0.00001 -0.00007 -0.00008 1.91989 A16 1.87476 -0.00001 -0.00001 -0.00014 -0.00015 1.87461 D1 -3.09558 -0.00005 -0.00029 -0.00306 -0.00335 -3.09892 D2 0.04230 -0.00004 -0.00032 -0.00310 -0.00342 0.03888 D3 -3.11068 -0.00000 0.00018 0.00015 0.00033 -3.11035 D4 -0.99781 0.00002 0.00024 0.00049 0.00073 -0.99709 D5 1.06269 0.00000 0.00021 0.00027 0.00048 1.06317 D6 0.03469 -0.00001 0.00021 0.00020 0.00040 0.03509 D7 2.14756 0.00001 0.00027 0.00053 0.00080 2.14836 D8 -2.07513 -0.00001 0.00024 0.00032 0.00055 -2.07457 D9 -0.73304 0.00150 -0.00000 0.00000 -0.00000 -0.73304 D10 2.47768 0.00080 -0.00285 0.00112 -0.00173 2.47595 D11 -3.08916 -0.00038 -0.00157 0.00133 -0.00024 -3.08940 D12 0.07605 -0.00035 -0.00152 0.00161 0.00010 0.07615 D13 -0.02539 0.00040 0.00164 0.00010 0.00174 -0.02366 D14 3.13982 0.00043 0.00169 0.00038 0.00207 -3.14129 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.006209 0.001800 NO RMS Displacement 0.002910 0.001200 NO Predicted change in Energy=-7.848176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384254 -0.274929 0.421662 2 8 0 0.800580 0.292922 0.027025 3 6 0 1.983928 0.097063 0.728401 4 6 0 2.143286 0.099518 2.040706 5 1 0 3.143088 -0.020127 2.436312 6 1 0 1.322911 0.193449 2.735336 7 6 0 -1.463486 0.071818 -0.567342 8 1 0 -2.407171 -0.352894 -0.235223 9 1 0 -1.550731 1.155974 -0.658918 10 1 0 -1.204269 -0.319368 -1.552968 11 8 0 -0.521404 -0.945952 1.404949 12 1 0 2.807324 0.002527 0.032282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371870 0.000000 3 C 2.416765 1.389461 0.000000 4 C 3.024892 2.427998 1.321947 0.000000 5 H 4.070120 3.374909 2.067449 1.081861 0.000000 6 H 2.913224 2.760013 2.115188 1.079050 1.856899 7 C 1.504362 2.351203 3.682968 4.451009 5.500083 8 H 2.128325 3.282609 4.518051 5.107953 6.168728 9 H 2.139113 2.596929 3.942050 4.695724 5.744179 10 H 2.138589 2.625014 3.942418 4.929105 5.907912 11 O 1.198305 2.276209 2.796835 2.932194 3.917826 12 H 3.227192 2.027653 1.082358 2.117574 2.427470 6 7 8 9 10 6 H 0.000000 7 C 4.322786 0.000000 8 H 4.799606 1.086841 0.000000 9 H 4.550300 1.091509 1.785970 0.000000 10 H 5.003916 1.091641 1.784530 1.759544 0.000000 11 O 2.543552 2.411080 2.568657 3.120441 3.099707 12 H 3.089730 4.313255 5.233435 4.560794 4.325450 11 12 11 O 0.000000 12 H 3.723474 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5068688 2.5764575 2.0644661 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9950954413 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.55D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.001099 -0.000725 -0.001100 Rot= 1.000000 -0.000329 -0.000044 -0.000318 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568147048 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198939 0.000825831 0.000579276 2 8 0.000221340 -0.001900786 -0.000819482 3 6 0.000184580 0.002172725 0.000234589 4 6 -0.000188762 -0.001097360 0.000022398 5 1 -0.000004241 0.000004475 -0.000000981 6 1 -0.000009814 -0.000004639 0.000000842 7 6 -0.000006448 0.000002045 -0.000003337 8 1 -0.000000226 -0.000000726 0.000000496 9 1 0.000001077 -0.000001038 0.000000628 10 1 0.000001326 0.000000107 0.000001106 11 8 0.000001635 0.000001822 -0.000013089 12 1 -0.000001529 -0.000002455 -0.000002447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172725 RMS 0.000563748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431360 RMS 0.000279186 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 54 out of 61 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 DE= -8.18D-07 DEPred=-7.85D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.25D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00027 0.01457 0.02282 0.03122 0.04045 Eigenvalues --- 0.04935 0.06632 0.07179 0.10425 0.11664 Eigenvalues --- 0.13794 0.14284 0.15827 0.16413 0.18942 Eigenvalues --- 0.21521 0.26659 0.30000 0.34256 0.34567 Eigenvalues --- 0.34614 0.35083 0.35350 0.35720 0.35945 Eigenvalues --- 0.37340 0.52667 0.62731 0.971751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.35991615D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02523 -0.02523 Iteration 1 RMS(Cart)= 0.00064934 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59246 -0.00001 -0.00000 -0.00001 -0.00001 2.59245 R2 2.84283 0.00000 0.00000 0.00001 0.00001 2.84284 R3 2.26447 -0.00001 -0.00000 -0.00001 -0.00001 2.26445 R4 2.62570 -0.00004 -0.00001 -0.00009 -0.00009 2.62561 R5 2.49812 -0.00000 0.00000 -0.00000 -0.00000 2.49812 R6 2.04536 0.00000 0.00000 -0.00000 0.00000 2.04536 R7 2.04442 -0.00000 -0.00000 -0.00002 -0.00002 2.04440 R8 2.03911 0.00001 0.00000 0.00002 0.00003 2.03914 R9 2.05383 0.00000 -0.00000 0.00000 -0.00000 2.05383 R10 2.06265 -0.00000 0.00000 0.00001 0.00001 2.06266 R11 2.06290 -0.00000 0.00000 -0.00001 -0.00001 2.06289 A1 1.91248 -0.00000 0.00000 -0.00000 -0.00000 1.91247 A2 2.17327 0.00000 -0.00001 0.00001 -0.00000 2.17327 A3 2.19743 -0.00000 0.00001 -0.00000 0.00000 2.19743 A4 2.13175 0.00002 -0.00003 0.00011 0.00008 2.13183 A5 2.21869 -0.00001 -0.00002 -0.00008 -0.00009 2.21859 A6 1.91299 -0.00001 0.00002 0.00002 0.00004 1.91303 A7 2.14947 0.00005 -0.00000 0.00005 0.00005 2.14952 A8 2.06486 0.00001 0.00001 0.00005 0.00006 2.06491 A9 2.15024 -0.00001 -0.00002 -0.00006 -0.00008 2.15016 A10 2.06785 0.00000 0.00001 0.00001 0.00002 2.06787 A11 1.90915 0.00000 0.00000 0.00001 0.00001 1.90916 A12 1.91925 -0.00000 0.00000 -0.00007 -0.00007 1.91917 A13 1.91838 -0.00000 -0.00000 0.00005 0.00004 1.91843 A14 1.92237 0.00000 0.00001 -0.00004 -0.00003 1.92235 A15 1.91989 0.00000 -0.00000 0.00006 0.00006 1.91995 A16 1.87461 0.00000 -0.00000 -0.00000 -0.00001 1.87460 D1 -3.09892 -0.00001 -0.00008 -0.00050 -0.00058 -3.09950 D2 0.03888 -0.00001 -0.00009 -0.00050 -0.00058 0.03830 D3 -3.11035 -0.00000 0.00001 -0.00100 -0.00099 -3.11135 D4 -0.99709 -0.00000 0.00002 -0.00109 -0.00107 -0.99816 D5 1.06317 -0.00000 0.00001 -0.00111 -0.00110 1.06207 D6 0.03509 0.00000 0.00001 -0.00100 -0.00099 0.03410 D7 2.14836 0.00000 0.00002 -0.00109 -0.00107 2.14729 D8 -2.07457 0.00000 0.00001 -0.00111 -0.00109 -2.07567 D9 -0.73304 0.00143 -0.00000 0.00000 0.00000 -0.73304 D10 2.47595 0.00080 -0.00004 0.00006 0.00002 2.47597 D11 -3.08940 -0.00035 -0.00001 0.00012 0.00012 -3.08928 D12 0.07615 -0.00035 0.00000 0.00018 0.00018 0.07633 D13 -0.02366 0.00036 0.00004 0.00005 0.00009 -0.02356 D14 -3.14129 0.00036 0.00005 0.00011 0.00016 -3.14113 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001907 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-1.031170D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384201 -0.275179 0.421615 2 8 0 0.800744 0.292309 0.026812 3 6 0 1.984012 0.096699 0.728296 4 6 0 2.143213 0.099826 2.040617 5 1 0 3.142940 -0.019588 2.436459 6 1 0 1.322681 0.194038 2.735045 7 6 0 -1.463474 0.071914 -0.567233 8 1 0 -2.407043 -0.353359 -0.235507 9 1 0 -1.551078 1.156119 -0.657921 10 1 0 -1.204032 -0.318359 -1.553157 11 8 0 -0.521411 -0.946167 1.404908 12 1 0 2.807453 0.001747 0.032286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371863 0.000000 3 C 2.416771 1.389413 0.000000 4 C 3.024834 2.427897 1.321946 0.000000 5 H 4.070092 3.374843 2.067476 1.081852 0.000000 6 H 2.913000 2.759820 2.115154 1.079064 1.856914 7 C 1.504369 2.351201 3.682957 4.450826 5.499963 8 H 2.128336 3.282621 4.518057 5.107930 6.168721 9 H 2.139069 2.597325 3.942187 4.695280 5.743804 10 H 2.138624 2.624565 3.942198 4.928909 5.907831 11 O 1.198297 2.276196 2.796877 2.932311 3.917922 12 H 3.227215 2.027643 1.082359 2.117599 2.427561 6 7 8 9 10 6 H 0.000000 7 C 4.322340 0.000000 8 H 4.799445 1.086841 0.000000 9 H 4.549321 1.091513 1.785955 0.000000 10 H 5.003549 1.091636 1.784562 1.759538 0.000000 11 O 2.543621 2.411081 2.568655 3.120110 3.100042 12 H 3.089730 4.313370 5.233430 4.561333 4.325287 11 12 11 O 0.000000 12 H 3.723435 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5062544 2.5764766 2.0645754 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9965994235 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.56D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000062 -0.000368 -0.000114 Rot= 1.000000 0.000048 -0.000003 0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568147060 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200863 0.000821564 0.000567365 2 8 0.000200776 -0.001887060 -0.000842555 3 6 0.000198090 0.002166938 0.000250201 4 6 -0.000196008 -0.001100887 0.000027193 5 1 -0.000000330 0.000000821 0.000000600 6 1 -0.000000314 -0.000000354 -0.000000651 7 6 0.000000138 -0.000000126 -0.000003326 8 1 -0.000000094 0.000000281 0.000001074 9 1 -0.000000728 -0.000000084 0.000000568 10 1 -0.000000072 -0.000000066 0.000001146 11 8 -0.000000069 -0.000001444 -0.000000589 12 1 -0.000000526 0.000000418 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166938 RMS 0.000562658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430850 RMS 0.000278963 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 54 out of 61 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 DE= -1.22D-08 DEPred=-1.03D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.73D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00029 0.01295 0.02282 0.03115 0.04035 Eigenvalues --- 0.04934 0.06655 0.07179 0.10348 0.11678 Eigenvalues --- 0.13762 0.14276 0.15802 0.16413 0.18974 Eigenvalues --- 0.21497 0.26071 0.28898 0.33890 0.34308 Eigenvalues --- 0.34608 0.34640 0.35324 0.35778 0.35951 Eigenvalues --- 0.36766 0.52639 0.62843 0.973791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.07072860D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93527 0.10128 -0.03655 Iteration 1 RMS(Cart)= 0.00009339 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59245 -0.00000 -0.00001 -0.00001 -0.00001 2.59243 R2 2.84284 0.00000 0.00000 0.00001 0.00001 2.84285 R3 2.26445 0.00000 0.00000 -0.00000 -0.00000 2.26445 R4 2.62561 -0.00001 -0.00000 -0.00003 -0.00003 2.62558 R5 2.49812 0.00000 0.00000 -0.00000 0.00000 2.49812 R6 2.04536 0.00000 0.00000 -0.00000 0.00000 2.04536 R7 2.04440 -0.00000 0.00000 -0.00000 -0.00000 2.04440 R8 2.03914 -0.00000 0.00000 0.00000 0.00000 2.03914 R9 2.05383 0.00000 -0.00000 0.00000 -0.00000 2.05383 R10 2.06266 0.00000 -0.00000 -0.00000 -0.00000 2.06266 R11 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 A1 1.91247 -0.00000 0.00000 -0.00000 -0.00000 1.91247 A2 2.17327 0.00000 -0.00001 0.00001 -0.00000 2.17327 A3 2.19743 -0.00000 0.00001 -0.00001 0.00000 2.19743 A4 2.13183 0.00001 -0.00005 0.00009 0.00004 2.13187 A5 2.21859 0.00001 -0.00002 0.00001 -0.00001 2.21858 A6 1.91303 -0.00001 0.00003 -0.00003 0.00000 1.91304 A7 2.14952 0.00004 -0.00001 0.00001 0.00001 2.14952 A8 2.06491 0.00000 0.00001 0.00001 0.00002 2.06493 A9 2.15016 -0.00000 -0.00002 -0.00000 -0.00002 2.15014 A10 2.06787 -0.00000 0.00001 -0.00001 0.00000 2.06787 A11 1.90916 -0.00000 0.00000 -0.00001 -0.00001 1.90915 A12 1.91917 0.00000 0.00001 -0.00000 0.00001 1.91918 A13 1.91843 -0.00000 -0.00001 0.00000 -0.00001 1.91842 A14 1.92235 -0.00000 0.00001 -0.00001 0.00000 1.92235 A15 1.91995 0.00000 -0.00001 0.00001 -0.00000 1.91995 A16 1.87460 0.00000 -0.00001 0.00001 0.00000 1.87461 D1 -3.09950 -0.00000 -0.00008 -0.00004 -0.00013 -3.09963 D2 0.03830 -0.00000 -0.00009 -0.00006 -0.00015 0.03815 D3 -3.11135 0.00000 0.00008 0.00001 0.00008 -3.11126 D4 -0.99816 -0.00000 0.00010 -0.00001 0.00009 -0.99807 D5 1.06207 0.00000 0.00009 0.00000 0.00009 1.06216 D6 0.03410 0.00000 0.00008 0.00003 0.00011 0.03421 D7 2.14729 -0.00000 0.00010 0.00001 0.00011 2.14740 D8 -2.07567 0.00000 0.00009 0.00002 0.00012 -2.07555 D9 -0.73304 0.00143 -0.00000 0.00000 0.00000 -0.73304 D10 2.47597 0.00080 -0.00006 0.00009 0.00002 2.47599 D11 -3.08928 -0.00035 -0.00002 0.00005 0.00003 -3.08925 D12 0.07633 -0.00035 -0.00001 0.00005 0.00004 0.07638 D13 -0.02356 0.00035 0.00006 -0.00005 0.00001 -0.02355 D14 -3.14113 0.00035 0.00007 -0.00005 0.00002 -3.14111 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-8.164624D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3719 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5044 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1983 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3894 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3219 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0824 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0819 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0791 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.5766 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.5193 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.9036 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1448 -DE/DX = 0.0 ! ! A5 A(2,3,4) 127.116 -DE/DX = 0.0 ! ! A6 A(2,3,12) 109.6088 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.1583 -DE/DX = 0.0 ! ! A8 A(3,4,5) 118.3109 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.1951 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.4802 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3869 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9605 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9178 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1423 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0052 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4068 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.5884 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 2.1945 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.267 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -57.1901 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.8522 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.9538 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 123.0307 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -118.927 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -42.0 -DE/DX = 0.0014 ! ! D10 D(1,2,3,12) 141.8626 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -177.0028 -DE/DX = -0.0004 ! ! D12 D(2,3,4,6) 4.3736 -DE/DX = -0.0004 ! ! D13 D(12,3,4,5) -1.35 -DE/DX = 0.0004 ! ! D14 D(12,3,4,6) -179.9736 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02991547 RMS(Int)= 0.00979911 Iteration 2 RMS(Cart)= 0.00057719 RMS(Int)= 0.00979157 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00979157 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00979157 Iteration 1 RMS(Cart)= 0.01072016 RMS(Int)= 0.00351155 Iteration 2 RMS(Cart)= 0.00384526 RMS(Int)= 0.00389442 Iteration 3 RMS(Cart)= 0.00137928 RMS(Int)= 0.00419121 Iteration 4 RMS(Cart)= 0.00049475 RMS(Int)= 0.00431334 Iteration 5 RMS(Cart)= 0.00017747 RMS(Int)= 0.00435894 Iteration 6 RMS(Cart)= 0.00006366 RMS(Int)= 0.00437552 Iteration 7 RMS(Cart)= 0.00002283 RMS(Int)= 0.00438149 Iteration 8 RMS(Cart)= 0.00000819 RMS(Int)= 0.00438364 Iteration 9 RMS(Cart)= 0.00000294 RMS(Int)= 0.00438441 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00438468 Iteration 11 RMS(Cart)= 0.00000038 RMS(Int)= 0.00438478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381050 -0.247693 0.433571 2 8 0 0.805682 0.297989 0.014104 3 6 0 1.989358 0.125673 0.720982 4 6 0 2.134272 0.072271 2.033955 5 1 0 3.132169 -0.042555 2.435730 6 1 0 1.304307 0.116015 2.722277 7 6 0 -1.460606 0.064051 -0.566726 8 1 0 -2.405465 -0.343107 -0.216403 9 1 0 -1.543460 1.144139 -0.701126 10 1 0 -1.204800 -0.367058 -1.536517 11 8 0 -0.519424 -0.877782 1.443472 12 1 0 2.818819 0.058057 0.028903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.371880 0.000000 3 C 2.416784 1.389409 0.000000 4 C 2.998408 2.428147 1.322025 0.000000 5 H 4.048880 3.375320 2.067530 1.081853 0.000000 6 H 2.865464 2.759699 2.115318 1.079140 1.856969 7 C 1.504400 2.351202 3.682966 4.436976 5.488141 8 H 2.128338 3.282622 4.518065 5.083883 6.147319 9 H 2.139142 2.597305 3.942140 4.706940 5.754095 10 H 2.138704 2.624643 3.942300 4.908225 5.890105 11 O 1.198358 2.276277 2.796945 2.879822 3.875088 12 H 3.239815 2.027438 1.082382 2.118735 2.429223 6 7 8 9 10 6 H 0.000000 7 C 4.297090 0.000000 8 H 4.754896 1.086859 0.000000 9 H 4.570175 1.091567 1.786032 0.000000 10 H 4.966517 1.091689 1.784621 1.759626 0.000000 11 O 2.439050 2.411177 2.568699 3.120275 3.100147 12 H 3.090528 4.320682 5.245403 4.554338 4.338291 11 12 11 O 0.000000 12 H 3.744418 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5086200 2.6074056 2.0688295 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3214974842 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.36D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.001775 0.014494 0.005893 Rot= 0.999959 0.007475 -0.001024 0.004912 Ang= 1.03 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568282233 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095025 0.001126247 -0.000070062 2 8 0.000560722 -0.001232392 -0.000908099 3 6 -0.001075495 -0.000939463 0.000366488 4 6 0.000420707 -0.000340708 0.001181028 5 1 0.000232648 0.000303274 -0.000205171 6 1 0.000681821 0.000154185 -0.000273999 7 6 0.000011496 -0.000009728 -0.000019293 8 1 0.000003558 0.000004637 -0.000000743 9 1 -0.000001666 -0.000036988 0.000015537 10 1 -0.000012014 0.000010703 0.000023637 11 8 -0.000767540 -0.000266763 -0.000069219 12 1 -0.000149261 0.001226996 -0.000040102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232392 RMS 0.000546483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003616498 RMS 0.000890379 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00029 0.01295 0.02280 0.03115 0.04035 Eigenvalues --- 0.04934 0.06655 0.07179 0.10352 0.11678 Eigenvalues --- 0.13764 0.14278 0.15803 0.16413 0.18973 Eigenvalues --- 0.21494 0.26071 0.28899 0.33883 0.34308 Eigenvalues --- 0.34608 0.34640 0.35324 0.35778 0.35951 Eigenvalues --- 0.36764 0.52645 0.62843 0.973791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.07398926D-04 EMin= 2.85887192D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02071001 RMS(Int)= 0.00027996 Iteration 2 RMS(Cart)= 0.00032714 RMS(Int)= 0.00007785 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007785 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59248 0.00021 0.00000 -0.00226 -0.00226 2.59022 R2 2.84290 -0.00002 0.00000 0.00020 0.00020 2.84310 R3 2.26457 0.00017 0.00000 0.00058 0.00058 2.26515 R4 2.62560 0.00057 0.00000 -0.00148 -0.00148 2.62413 R5 2.49826 0.00084 0.00000 0.00148 0.00148 2.49975 R6 2.04541 -0.00017 0.00000 -0.00020 -0.00020 2.04520 R7 2.04441 0.00011 0.00000 0.00027 0.00027 2.04467 R8 2.03928 -0.00069 0.00000 -0.00159 -0.00159 2.03769 R9 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05382 R10 2.06276 -0.00004 0.00000 -0.00003 -0.00003 2.06273 R11 2.06299 -0.00003 0.00000 -0.00011 -0.00011 2.06288 A1 1.91243 -0.00055 0.00000 0.00003 0.00003 1.91246 A2 2.17329 0.00117 0.00000 0.00112 0.00112 2.17442 A3 2.19746 -0.00062 0.00000 -0.00115 -0.00115 2.19630 A4 2.13183 0.00362 0.00000 0.00882 0.00882 2.14065 A5 2.21890 0.00285 0.00000 0.01337 0.01308 2.23198 A6 1.91272 -0.00169 0.00000 -0.00845 -0.00874 1.90398 A7 2.15137 -0.00118 0.00000 -0.00576 -0.00605 2.14532 A8 2.06489 -0.00051 0.00000 -0.00640 -0.00640 2.05849 A9 2.15021 0.00047 0.00000 0.00441 0.00441 2.15462 A10 2.06785 0.00005 0.00000 0.00201 0.00201 2.06986 A11 1.90911 -0.00000 0.00000 -0.00024 -0.00024 1.90887 A12 1.91918 -0.00001 0.00000 -0.00015 -0.00015 1.91903 A13 1.91845 0.00001 0.00000 0.00054 0.00054 1.91899 A14 1.92237 -0.00000 0.00000 -0.00041 -0.00041 1.92197 A15 1.91995 -0.00000 0.00000 0.00022 0.00022 1.92017 A16 1.87461 0.00000 0.00000 0.00004 0.00004 1.87464 D1 -3.09963 -0.00005 0.00000 -0.00066 -0.00066 -3.10029 D2 0.03815 -0.00011 0.00000 -0.00018 -0.00018 0.03797 D3 -3.11126 -0.00002 0.00000 -0.00541 -0.00541 -3.11667 D4 -0.99807 -0.00003 0.00000 -0.00616 -0.00616 -1.00422 D5 1.06218 -0.00003 0.00000 -0.00587 -0.00587 1.05631 D6 0.03421 0.00003 0.00000 -0.00591 -0.00591 0.02830 D7 2.14740 0.00002 0.00000 -0.00665 -0.00665 2.14075 D8 -2.07554 0.00002 0.00000 -0.00637 -0.00637 -2.08191 D9 -0.62832 0.00021 0.00000 0.00000 -0.00000 -0.62832 D10 2.53452 0.00118 0.00000 0.04426 0.04427 2.57880 D11 -3.11523 0.00084 0.00000 0.02514 0.02513 -3.09009 D12 0.05040 0.00038 0.00000 0.02378 0.02377 0.07417 D13 0.00243 -0.00026 0.00000 -0.02471 -0.02470 -0.02228 D14 -3.11513 -0.00072 0.00000 -0.02608 -0.02607 -3.14120 Item Value Threshold Converged? Maximum Force 0.003616 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.047576 0.001800 NO RMS Displacement 0.020576 0.001200 NO Predicted change in Energy=-1.042661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392428 -0.249306 0.435470 2 8 0 0.800887 0.282143 0.020331 3 6 0 1.983475 0.111762 0.727964 4 6 0 2.145857 0.068085 2.040041 5 1 0 3.153469 -0.023769 2.423436 6 1 0 1.327551 0.098821 2.741578 7 6 0 -1.462596 0.064742 -0.574304 8 1 0 -2.412179 -0.336209 -0.229712 9 1 0 -1.538999 1.144824 -0.712395 10 1 0 -1.201906 -0.370471 -1.540891 11 8 0 -0.544600 -0.870591 1.449201 12 1 0 2.811273 0.079969 0.031504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370686 0.000000 3 C 2.420917 1.388628 0.000000 4 C 3.019648 2.435979 1.322808 0.000000 5 H 4.071395 3.376853 2.064432 1.081994 0.000000 6 H 2.897871 2.777800 2.117793 1.078297 1.857476 7 C 1.504503 2.350364 3.684226 4.455979 5.504756 8 H 2.128241 3.281565 4.521017 5.107927 6.173592 9 H 2.139116 2.599264 3.943307 4.723710 5.763531 10 H 2.139144 2.621926 3.940419 4.921678 5.899608 11 O 1.198667 2.276137 2.806486 2.910114 3.916880 12 H 3.245814 2.020557 1.082274 2.115925 2.418511 6 7 8 9 10 6 H 0.000000 7 C 4.333723 0.000000 8 H 4.796185 1.086836 0.000000 9 H 4.608813 1.091551 1.785746 0.000000 10 H 4.995791 1.091632 1.784692 1.759590 0.000000 11 O 2.472842 2.410838 2.567521 3.118209 3.102067 12 H 3.089707 4.316618 5.246512 4.540062 4.333696 11 12 11 O 0.000000 12 H 3.765011 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5257647 2.5879133 2.0553944 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0311683392 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.007683 -0.009193 0.003085 Rot= 0.999992 0.002775 0.000653 0.002748 Ang= 0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568379005 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238140 0.000815646 0.000563752 2 8 0.000250256 -0.001908712 -0.000784137 3 6 0.000158435 0.002237961 0.000240343 4 6 -0.000173075 -0.001126741 -0.000122584 5 1 -0.000021222 -0.000012669 0.000033964 6 1 -0.000075133 0.000001148 0.000012339 7 6 0.000011198 -0.000000873 -0.000016725 8 1 -0.000001977 0.000004775 0.000007240 9 1 -0.000007414 0.000001594 0.000002514 10 1 -0.000000338 0.000000978 0.000009192 11 8 0.000076700 0.000006601 0.000035182 12 1 0.000020712 -0.000019708 0.000018921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237961 RMS 0.000572103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471224 RMS 0.000301803 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.68D-05 DEPred=-1.04D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 4.2437D-01 2.1446D-01 Trust test= 9.28D-01 RLast= 7.15D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.01295 0.02272 0.03117 0.04033 Eigenvalues --- 0.04934 0.06655 0.07178 0.10419 0.11698 Eigenvalues --- 0.13811 0.14278 0.15803 0.16414 0.19002 Eigenvalues --- 0.21598 0.26134 0.29505 0.33913 0.34335 Eigenvalues --- 0.34611 0.34658 0.35325 0.35783 0.35960 Eigenvalues --- 0.36903 0.53626 0.62923 0.973761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.93743088D-07 EMin= 2.86057470D-04 Quartic linear search produced a step of -0.05821. Iteration 1 RMS(Cart)= 0.00206016 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59022 -0.00000 0.00013 0.00014 0.00027 2.59049 R2 2.84310 -0.00000 -0.00001 -0.00002 -0.00003 2.84307 R3 2.26515 0.00002 -0.00003 0.00002 -0.00002 2.26513 R4 2.62413 -0.00012 0.00009 -0.00006 0.00002 2.62415 R5 2.49975 -0.00007 -0.00009 -0.00002 -0.00010 2.49964 R6 2.04520 0.00000 0.00001 -0.00003 -0.00002 2.04519 R7 2.04467 -0.00001 -0.00002 -0.00001 -0.00003 2.04465 R8 2.03769 0.00007 0.00009 0.00005 0.00014 2.03783 R9 2.05382 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.06273 0.00000 0.00000 -0.00003 -0.00002 2.06271 R11 2.06288 -0.00001 0.00001 0.00000 0.00001 2.06289 A1 1.91246 0.00006 -0.00000 0.00004 0.00003 1.91249 A2 2.17442 -0.00013 -0.00007 -0.00009 -0.00015 2.17426 A3 2.19630 0.00006 0.00007 0.00005 0.00012 2.19642 A4 2.14065 -0.00040 -0.00051 -0.00035 -0.00086 2.13979 A5 2.23198 -0.00030 -0.00076 -0.00049 -0.00124 2.23074 A6 1.90398 0.00017 0.00051 0.00023 0.00076 1.90474 A7 2.14532 0.00017 0.00035 0.00016 0.00053 2.14585 A8 2.05849 0.00008 0.00037 0.00042 0.00079 2.05928 A9 2.15462 -0.00008 -0.00026 -0.00040 -0.00066 2.15397 A10 2.06986 -0.00000 -0.00012 -0.00002 -0.00014 2.06972 A11 1.90887 -0.00001 0.00001 -0.00002 -0.00001 1.90886 A12 1.91903 0.00001 0.00001 0.00015 0.00016 1.91919 A13 1.91899 -0.00000 -0.00003 -0.00014 -0.00017 1.91882 A14 1.92197 -0.00001 0.00002 0.00007 0.00009 1.92206 A15 1.92017 0.00001 -0.00001 -0.00009 -0.00010 1.92007 A16 1.87464 0.00000 -0.00000 0.00003 0.00003 1.87467 D1 -3.10029 -0.00000 0.00004 -0.00043 -0.00039 -3.10069 D2 0.03797 0.00000 0.00001 -0.00056 -0.00055 0.03742 D3 -3.11667 0.00001 0.00032 0.00212 0.00244 -3.11423 D4 -1.00422 0.00000 0.00036 0.00229 0.00265 -1.00157 D5 1.05631 0.00001 0.00034 0.00234 0.00268 1.05899 D6 0.02830 -0.00000 0.00034 0.00226 0.00260 0.03090 D7 2.14075 -0.00001 0.00039 0.00242 0.00281 2.14356 D8 -2.08191 -0.00000 0.00037 0.00247 0.00284 -2.07907 D9 -0.62832 0.00147 0.00000 0.00000 0.00000 -0.62832 D10 2.57880 0.00081 -0.00258 0.00174 -0.00084 2.57795 D11 -3.09009 -0.00039 -0.00146 0.00083 -0.00063 -3.09072 D12 0.07417 -0.00037 -0.00138 0.00076 -0.00062 0.07355 D13 -0.02228 0.00036 0.00144 -0.00112 0.00031 -0.02196 D14 -3.14120 0.00038 0.00152 -0.00120 0.00032 -3.14088 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.004953 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-5.616704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391324 -0.249486 0.435170 2 8 0 0.801522 0.283018 0.019563 3 6 0 1.984068 0.112390 0.727234 4 6 0 2.144674 0.068050 2.039453 5 1 0 3.151415 -0.024413 2.424945 6 1 0 1.324930 0.098864 2.739424 7 6 0 -1.462433 0.064841 -0.573493 8 1 0 -2.412003 -0.334784 -0.227323 9 1 0 -1.537821 1.144838 -0.712699 10 1 0 -1.203418 -0.371773 -1.539903 11 8 0 -0.542196 -0.871842 1.448427 12 1 0 2.812391 0.080299 0.031425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370829 0.000000 3 C 2.420484 1.388642 0.000000 4 C 3.017588 2.435205 1.322754 0.000000 5 H 4.069504 3.376739 2.064857 1.081980 0.000000 6 H 2.894212 2.775880 2.117441 1.078373 1.857455 7 C 1.504485 2.350492 3.684090 4.454067 5.503288 8 H 2.128219 3.281674 4.520684 5.105277 6.171100 9 H 2.139205 2.598359 3.942468 4.721714 5.762021 10 H 2.139009 2.623065 3.941369 4.920869 5.899597 11 O 1.198657 2.276166 2.805502 2.907228 3.913372 12 H 3.245852 2.021096 1.082266 2.116169 2.419677 6 7 8 9 10 6 H 0.000000 7 C 4.329662 0.000000 8 H 4.791066 1.086839 0.000000 9 H 4.605058 1.091538 1.785796 0.000000 10 H 4.992663 1.091635 1.784632 1.759602 0.000000 11 O 2.468826 2.410886 2.567635 3.119091 3.101193 12 H 3.089684 4.317439 5.247241 4.539968 4.335915 11 12 11 O 0.000000 12 H 3.764003 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5237780 2.5898220 2.0566814 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0592270350 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000782 0.000383 -0.000420 Rot= 1.000000 -0.000292 -0.000061 -0.000232 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568379557 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182253 0.000838262 0.000512599 2 8 0.000216299 -0.001930755 -0.000803731 3 6 0.000107792 0.002198266 0.000295024 4 6 -0.000143357 -0.001099440 -0.000002825 5 1 0.000000493 -0.000002673 -0.000002317 6 1 0.000003080 0.000000541 -0.000002677 7 6 0.000007014 0.000000552 -0.000005847 8 1 -0.000001725 0.000000320 0.000002836 9 1 -0.000003754 -0.000000303 0.000002615 10 1 -0.000000313 -0.000000328 0.000002622 11 8 -0.000001723 -0.000001358 0.000002891 12 1 -0.000001556 -0.000003082 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198266 RMS 0.000567151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404447 RMS 0.000273875 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 55 out of 61 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 DE= -5.52D-07 DEPred=-5.62D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 7.03D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00029 0.01293 0.02247 0.03110 0.04007 Eigenvalues --- 0.04933 0.06653 0.07178 0.10511 0.11742 Eigenvalues --- 0.13873 0.14270 0.15804 0.16410 0.19042 Eigenvalues --- 0.21816 0.26193 0.29895 0.33970 0.34324 Eigenvalues --- 0.34609 0.34699 0.35319 0.35792 0.35984 Eigenvalues --- 0.37197 0.52556 0.63162 0.973771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.55043054D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.48455 0.51545 Iteration 1 RMS(Cart)= 0.00076668 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59049 -0.00001 -0.00014 0.00011 -0.00003 2.59046 R2 2.84307 -0.00000 0.00002 -0.00002 -0.00001 2.84306 R3 2.26513 0.00000 0.00001 -0.00000 0.00001 2.26514 R4 2.62415 -0.00002 -0.00001 -0.00004 -0.00005 2.62410 R5 2.49964 0.00001 0.00005 -0.00003 0.00002 2.49966 R6 2.04519 -0.00000 0.00001 -0.00001 0.00000 2.04519 R7 2.04465 -0.00000 0.00001 -0.00001 0.00000 2.04465 R8 2.03783 -0.00000 -0.00007 0.00006 -0.00001 2.03782 R9 2.05383 0.00000 -0.00000 0.00001 0.00001 2.05383 R10 2.06271 -0.00000 0.00001 0.00000 0.00002 2.06272 R11 2.06289 -0.00000 -0.00000 -0.00002 -0.00002 2.06287 A1 1.91249 0.00000 -0.00002 0.00003 0.00001 1.91251 A2 2.17426 0.00000 0.00008 -0.00008 -0.00000 2.17426 A3 2.19642 -0.00000 -0.00006 0.00005 -0.00001 2.19641 A4 2.13979 0.00000 0.00044 -0.00045 -0.00001 2.13978 A5 2.23074 0.00002 0.00064 -0.00058 0.00006 2.23080 A6 1.90474 -0.00002 -0.00039 0.00038 -0.00001 1.90473 A7 2.14585 0.00003 -0.00027 0.00023 -0.00004 2.14581 A8 2.05928 -0.00000 -0.00041 0.00037 -0.00004 2.05924 A9 2.15397 0.00000 0.00034 -0.00031 0.00002 2.15399 A10 2.06972 0.00000 0.00007 -0.00006 0.00001 2.06974 A11 1.90886 -0.00000 0.00001 -0.00003 -0.00002 1.90884 A12 1.91919 0.00000 -0.00008 -0.00001 -0.00009 1.91910 A13 1.91882 -0.00000 0.00009 0.00002 0.00011 1.91893 A14 1.92206 -0.00000 -0.00005 -0.00007 -0.00011 1.92195 A15 1.92007 0.00000 0.00005 0.00004 0.00009 1.92016 A16 1.87467 0.00000 -0.00002 0.00004 0.00003 1.87470 D1 -3.10069 -0.00000 0.00020 -0.00046 -0.00026 -3.10094 D2 0.03742 -0.00000 0.00028 -0.00043 -0.00015 0.03727 D3 -3.11423 0.00000 -0.00126 -0.00017 -0.00143 -3.11566 D4 -1.00157 -0.00000 -0.00137 -0.00027 -0.00164 -1.00321 D5 1.05899 0.00000 -0.00138 -0.00021 -0.00159 1.05739 D6 0.03090 0.00000 -0.00134 -0.00019 -0.00153 0.02936 D7 2.14356 -0.00000 -0.00145 -0.00030 -0.00175 2.14181 D8 -2.07907 0.00000 -0.00146 -0.00024 -0.00170 -2.08077 D9 -0.62832 0.00140 -0.00000 0.00000 0.00000 -0.62832 D10 2.57795 0.00078 0.00043 -0.00060 -0.00017 2.57779 D11 -3.09072 -0.00035 0.00033 -0.00046 -0.00014 -3.09086 D12 0.07355 -0.00035 0.00032 -0.00043 -0.00011 0.07344 D13 -0.02196 0.00035 -0.00016 0.00021 0.00005 -0.02191 D14 -3.14088 0.00035 -0.00017 0.00024 0.00008 -3.14080 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002183 0.001800 NO RMS Displacement 0.000767 0.001200 YES Predicted change in Energy=-5.307739D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391322 -0.249519 0.435158 2 8 0 0.801619 0.282604 0.019382 3 6 0 1.984072 0.112086 0.727181 4 6 0 2.144673 0.068277 2.039430 5 1 0 3.151403 -0.024322 2.424920 6 1 0 1.324962 0.099624 2.739406 7 6 0 -1.462417 0.064843 -0.573503 8 1 0 -2.411773 -0.335753 -0.227855 9 1 0 -1.538628 1.144929 -0.711639 10 1 0 -1.202879 -0.370618 -1.540278 11 8 0 -0.542312 -0.871536 1.448610 12 1 0 2.812405 0.079386 0.031411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370815 0.000000 3 C 2.420441 1.388615 0.000000 4 C 3.017607 2.435225 1.322765 0.000000 5 H 4.069492 3.376728 2.064845 1.081980 0.000000 6 H 2.894321 2.775951 2.117459 1.078367 1.857458 7 C 1.504482 2.350488 3.684060 4.454046 5.503256 8 H 2.128202 3.281673 4.520631 5.105391 6.171152 9 H 2.139145 2.598991 3.942890 4.721680 5.762077 10 H 2.139073 2.622451 3.940942 4.920674 5.899362 11 O 1.198660 2.276155 2.805457 2.907267 3.913372 12 H 3.245776 2.021064 1.082267 2.116159 2.419620 6 7 8 9 10 6 H 0.000000 7 C 4.329672 0.000000 8 H 4.791386 1.086842 0.000000 9 H 4.604620 1.091547 1.785735 0.000000 10 H 4.992675 1.091623 1.784683 1.759617 0.000000 11 O 2.469012 2.410879 2.567583 3.118565 3.101728 12 H 3.089682 4.317434 5.247056 4.540814 4.335344 11 12 11 O 0.000000 12 H 3.763885 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5237154 2.5898119 2.0567153 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0598092355 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000018 -0.000220 -0.000054 Rot= 1.000000 0.000100 0.000000 0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568379562 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192324 0.000835404 0.000521102 2 8 0.000209621 -0.001920152 -0.000805507 3 6 0.000128381 0.002181814 0.000304684 4 6 -0.000144409 -0.001097320 -0.000019565 5 1 -0.000000586 0.000000693 -0.000000101 6 1 -0.000000921 -0.000000231 -0.000000103 7 6 0.000001007 -0.000001029 -0.000001672 8 1 0.000000010 -0.000000187 0.000000916 9 1 -0.000000627 0.000000140 0.000000280 10 1 -0.000000668 0.000000063 0.000000475 11 8 0.000000065 -0.000000037 -0.000000516 12 1 0.000000453 0.000000842 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181814 RMS 0.000564732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001403433 RMS 0.000273634 Search for a local minimum. Step number 4 out of a maximum of 51 on scan point 55 out of 61 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 DE= -4.70D-09 DEPred=-5.31D-09 R= 8.85D-01 Trust test= 8.85D-01 RLast= 3.97D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00033 0.01297 0.02313 0.03137 0.04059 Eigenvalues --- 0.04938 0.06558 0.07178 0.10519 0.11710 Eigenvalues --- 0.13956 0.14259 0.15821 0.16406 0.19015 Eigenvalues --- 0.21714 0.26068 0.29696 0.33682 0.34311 Eigenvalues --- 0.34600 0.34688 0.35298 0.35813 0.35995 Eigenvalues --- 0.37013 0.52070 0.63207 0.973791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.16689820D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82449 0.17231 0.00319 Iteration 1 RMS(Cart)= 0.00013307 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59046 0.00000 0.00000 -0.00000 0.00000 2.59047 R2 2.84306 0.00000 0.00000 -0.00000 0.00000 2.84306 R3 2.26514 -0.00000 -0.00000 0.00000 -0.00000 2.26514 R4 2.62410 -0.00000 0.00001 -0.00002 -0.00001 2.62409 R5 2.49966 -0.00000 -0.00000 0.00000 -0.00000 2.49966 R6 2.04519 0.00000 -0.00000 0.00000 0.00000 2.04519 R7 2.04465 -0.00000 -0.00000 -0.00000 -0.00000 2.04464 R8 2.03782 0.00000 0.00000 0.00000 0.00000 2.03782 R9 2.05383 0.00000 -0.00000 0.00000 0.00000 2.05383 R10 2.06272 0.00000 -0.00000 0.00000 -0.00000 2.06272 R11 2.06287 -0.00000 0.00000 -0.00000 0.00000 2.06287 A1 1.91251 0.00000 -0.00000 0.00000 0.00000 1.91251 A2 2.17426 -0.00000 0.00000 -0.00000 -0.00000 2.17426 A3 2.19641 -0.00000 0.00000 -0.00000 -0.00000 2.19641 A4 2.13978 0.00000 0.00000 0.00000 0.00001 2.13979 A5 2.23080 0.00001 -0.00001 0.00001 0.00000 2.23080 A6 1.90473 -0.00001 -0.00000 0.00000 0.00000 1.90473 A7 2.14581 0.00004 0.00000 -0.00001 -0.00000 2.14580 A8 2.05924 0.00000 0.00000 -0.00000 0.00000 2.05924 A9 2.15399 -0.00000 -0.00000 -0.00001 -0.00001 2.15398 A10 2.06974 0.00000 -0.00000 0.00001 0.00000 2.06974 A11 1.90884 -0.00000 0.00000 -0.00001 -0.00001 1.90883 A12 1.91910 0.00000 0.00002 0.00000 0.00002 1.91912 A13 1.91893 0.00000 -0.00002 0.00001 -0.00001 1.91892 A14 1.92195 -0.00000 0.00002 -0.00001 0.00001 1.92196 A15 1.92016 0.00000 -0.00002 0.00000 -0.00001 1.92015 A16 1.87470 -0.00000 -0.00000 0.00001 0.00000 1.87470 D1 -3.10094 0.00000 0.00005 0.00001 0.00005 -3.10089 D2 0.03727 0.00000 0.00003 0.00001 0.00003 0.03731 D3 -3.11566 0.00000 0.00024 0.00001 0.00025 -3.11541 D4 -1.00321 -0.00000 0.00028 -0.00001 0.00027 -1.00294 D5 1.05739 0.00000 0.00027 0.00001 0.00028 1.05767 D6 0.02936 0.00000 0.00026 0.00001 0.00027 0.02963 D7 2.14181 -0.00000 0.00030 -0.00001 0.00029 2.14210 D8 -2.08077 0.00000 0.00029 0.00001 0.00030 -2.08047 D9 -0.62832 0.00140 -0.00000 0.00000 0.00000 -0.62832 D10 2.57779 0.00078 0.00003 -0.00001 0.00002 2.57781 D11 -3.09086 -0.00035 0.00003 -0.00001 0.00002 -3.09084 D12 0.07344 -0.00035 0.00002 0.00000 0.00002 0.07346 D13 -0.02191 0.00035 -0.00001 0.00000 -0.00001 -0.02192 D14 -3.14080 0.00035 -0.00001 0.00001 -0.00000 -3.14080 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000385 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-5.365081D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3708 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5045 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1987 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3886 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3228 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0823 -DE/DX = 0.0 ! ! R7 R(4,5) 1.082 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.5786 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.576 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.8452 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.6002 -DE/DX = 0.0 ! ! A5 A(2,3,4) 127.8153 -DE/DX = 0.0 ! ! A6 A(2,3,12) 109.1329 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.9458 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.9858 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.4146 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.5872 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3683 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9566 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9464 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1194 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0172 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4123 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.671 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 2.1356 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.5141 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -57.4797 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.5842 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.6824 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 122.7168 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -119.2192 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -36.0 -DE/DX = 0.0014 ! ! D10 D(1,2,3,12) 147.6964 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -177.0933 -DE/DX = -0.0003 ! ! D12 D(2,3,4,6) 4.2076 -DE/DX = -0.0003 ! ! D13 D(12,3,4,5) -1.2554 -DE/DX = 0.0003 ! ! D14 D(12,3,4,6) -179.9545 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02973122 RMS(Int)= 0.00980053 Iteration 2 RMS(Cart)= 0.00058201 RMS(Int)= 0.00979306 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00979306 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00979306 Iteration 1 RMS(Cart)= 0.01065585 RMS(Int)= 0.00351296 Iteration 2 RMS(Cart)= 0.00382291 RMS(Int)= 0.00389604 Iteration 3 RMS(Cart)= 0.00137155 RMS(Int)= 0.00419304 Iteration 4 RMS(Cart)= 0.00049208 RMS(Int)= 0.00431530 Iteration 5 RMS(Cart)= 0.00017655 RMS(Int)= 0.00436095 Iteration 6 RMS(Cart)= 0.00006334 RMS(Int)= 0.00437755 Iteration 7 RMS(Cart)= 0.00002273 RMS(Int)= 0.00438354 Iteration 8 RMS(Cart)= 0.00000815 RMS(Int)= 0.00438569 Iteration 9 RMS(Cart)= 0.00000293 RMS(Int)= 0.00438646 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00438674 Iteration 11 RMS(Cart)= 0.00000038 RMS(Int)= 0.00438684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389270 -0.221618 0.446450 2 8 0 0.805663 0.288081 0.008798 3 6 0 1.987922 0.141007 0.722176 4 6 0 2.137653 0.040681 2.032681 5 1 0 3.142784 -0.046121 2.423655 6 1 0 1.311117 0.020768 2.725129 7 6 0 -1.459766 0.056516 -0.573468 8 1 0 -2.410637 -0.325438 -0.211225 9 1 0 -1.531198 1.130502 -0.755242 10 1 0 -1.203009 -0.418988 -1.522010 11 8 0 -0.542185 -0.801624 1.484303 12 1 0 2.820730 0.136235 0.030975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370838 0.000000 3 C 2.420447 1.388624 0.000000 4 C 2.995041 2.435469 1.322841 0.000000 5 H 4.051610 3.377182 2.064886 1.081981 0.000000 6 H 2.853497 2.775859 2.117627 1.078445 1.857516 7 C 1.504511 2.350495 3.684072 4.442263 5.493337 8 H 2.128201 3.281676 4.520634 5.084890 6.153137 9 H 2.139227 2.598913 3.942850 4.735050 5.773728 10 H 2.139149 2.622610 3.941067 4.899709 5.881600 11 O 1.198720 2.276239 2.805500 2.862119 3.877133 12 H 3.256498 2.020902 1.082290 2.117204 2.421134 6 7 8 9 10 6 H 0.000000 7 C 4.308111 0.000000 8 H 4.753260 1.086859 0.000000 9 H 4.628525 1.091600 1.785813 0.000000 10 H 4.955038 1.091677 1.784734 1.759705 0.000000 11 O 2.377121 2.410972 2.567622 3.118785 3.101776 12 H 3.090426 4.323697 5.257281 4.532767 4.348621 11 12 11 O 0.000000 12 H 3.781658 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5266378 2.6166563 2.0600864 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3448979702 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.15D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000862 0.014804 0.006038 Rot= 0.999959 0.007477 -0.000932 0.005049 Ang= 1.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568511768 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182806 0.001146386 -0.000217797 2 8 0.000414493 -0.001231847 -0.000735302 3 6 -0.000998887 -0.000951064 0.000255245 4 6 0.000469577 -0.000416976 0.001206614 5 1 0.000236194 0.000285519 -0.000218426 6 1 0.000661910 0.000239806 -0.000285288 7 6 -0.000000927 0.000017912 -0.000014010 8 1 0.000003766 0.000001847 -0.000001225 9 1 -0.000008535 -0.000039550 0.000011385 10 1 -0.000010776 0.000007917 0.000025399 11 8 -0.000777783 -0.000265297 -0.000038786 12 1 -0.000171838 0.001205346 0.000012192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231847 RMS 0.000536637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003733480 RMS 0.000907044 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00033 0.01297 0.02312 0.03138 0.04059 Eigenvalues --- 0.04938 0.06558 0.07178 0.10529 0.11711 Eigenvalues --- 0.13952 0.14261 0.15822 0.16406 0.19012 Eigenvalues --- 0.21712 0.26067 0.29697 0.33674 0.34311 Eigenvalues --- 0.34600 0.34689 0.35298 0.35813 0.35995 Eigenvalues --- 0.37010 0.52079 0.63207 0.973791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.95934312D-04 EMin= 3.26340649D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01936936 RMS(Int)= 0.00024956 Iteration 2 RMS(Cart)= 0.00029791 RMS(Int)= 0.00007124 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007124 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59051 0.00013 0.00000 -0.00237 -0.00237 2.58814 R2 2.84311 -0.00000 0.00000 0.00026 0.00026 2.84338 R3 2.26525 0.00019 0.00000 0.00064 0.00064 2.26589 R4 2.62412 0.00063 0.00000 -0.00087 -0.00087 2.62325 R5 2.49981 0.00084 0.00000 0.00130 0.00130 2.50111 R6 2.04523 -0.00015 0.00000 -0.00019 -0.00019 2.04504 R7 2.04465 0.00012 0.00000 0.00034 0.00034 2.04499 R8 2.03797 -0.00069 0.00000 -0.00151 -0.00151 2.03646 R9 2.05387 -0.00000 0.00000 -0.00008 -0.00008 2.05379 R10 2.06282 -0.00004 0.00000 -0.00005 -0.00005 2.06277 R11 2.06297 -0.00003 0.00000 -0.00005 -0.00005 2.06292 A1 1.91246 -0.00054 0.00000 0.00003 0.00003 1.91249 A2 2.17428 0.00117 0.00000 0.00104 0.00104 2.17532 A3 2.19644 -0.00063 0.00000 -0.00107 -0.00107 2.19536 A4 2.13974 0.00373 0.00000 0.00842 0.00842 2.14817 A5 2.23108 0.00291 0.00000 0.01239 0.01213 2.24321 A6 1.90446 -0.00169 0.00000 -0.00794 -0.00820 1.89626 A7 2.14750 -0.00124 0.00000 -0.00515 -0.00541 2.14208 A8 2.05920 -0.00054 0.00000 -0.00604 -0.00604 2.05316 A9 2.15405 0.00046 0.00000 0.00406 0.00406 2.15811 A10 2.06972 0.00008 0.00000 0.00202 0.00202 2.07174 A11 1.90878 -0.00000 0.00000 0.00005 0.00005 1.90883 A12 1.91913 0.00001 0.00000 -0.00017 -0.00017 1.91896 A13 1.91894 0.00000 0.00000 0.00034 0.00034 1.91928 A14 1.92198 -0.00001 0.00000 -0.00024 -0.00024 1.92174 A15 1.92015 -0.00000 0.00000 0.00015 0.00014 1.92029 A16 1.87470 0.00000 0.00000 -0.00012 -0.00012 1.87458 D1 -3.10089 -0.00007 0.00000 -0.00176 -0.00176 -3.10265 D2 0.03731 -0.00011 0.00000 -0.00109 -0.00109 0.03621 D3 -3.11541 -0.00002 0.00000 -0.00583 -0.00583 -3.12124 D4 -1.00294 -0.00003 0.00000 -0.00621 -0.00621 -1.00915 D5 1.05769 -0.00002 0.00000 -0.00625 -0.00625 1.05144 D6 0.02963 0.00002 0.00000 -0.00651 -0.00651 0.02312 D7 2.14210 0.00001 0.00000 -0.00689 -0.00689 2.13521 D8 -2.08046 0.00002 0.00000 -0.00693 -0.00693 -2.08739 D9 -0.52360 0.00022 0.00000 0.00000 -0.00000 -0.52360 D10 2.63637 0.00115 0.00000 0.04250 0.04251 2.67888 D11 -3.11682 0.00078 0.00000 0.02342 0.02341 -3.09341 D12 0.04749 0.00032 0.00000 0.02133 0.02132 0.06881 D13 0.00406 -0.00027 0.00000 -0.02447 -0.02446 -0.02040 D14 -3.11482 -0.00073 0.00000 -0.02656 -0.02656 -3.14138 Item Value Threshold Converged? Maximum Force 0.003733 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.044072 0.001800 NO RMS Displacement 0.019243 0.001200 NO Predicted change in Energy=-9.847117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399784 -0.223643 0.447809 2 8 0 0.801188 0.272044 0.014539 3 6 0 1.982820 0.126604 0.728393 4 6 0 2.148841 0.036707 2.038388 5 1 0 3.162146 -0.027925 2.412701 6 1 0 1.333939 0.006268 2.742895 7 6 0 -1.461750 0.057551 -0.580360 8 1 0 -2.417042 -0.318783 -0.224042 9 1 0 -1.526632 1.131500 -0.764626 10 1 0 -1.200805 -0.420887 -1.526245 11 8 0 -0.565506 -0.795318 1.488706 12 1 0 2.812390 0.155881 0.034065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369585 0.000000 3 C 2.424500 1.388162 0.000000 4 C 3.015495 2.442850 1.323529 0.000000 5 H 4.072647 3.378652 2.061937 1.082162 0.000000 6 H 2.885493 2.792559 2.119845 1.077646 1.858101 7 C 1.504651 2.349638 3.685466 4.460340 5.508733 8 H 2.128324 3.280701 4.523747 5.108057 6.177730 9 H 2.139205 2.600867 3.944005 4.750217 5.781377 10 H 2.139493 2.619570 3.939366 4.912853 5.891100 11 O 1.199059 2.276024 2.814602 2.891729 3.916383 12 H 3.260872 2.014648 1.082190 2.114666 2.411229 6 7 8 9 10 6 H 0.000000 7 C 4.343101 0.000000 8 H 4.793561 1.086817 0.000000 9 H 4.663873 1.091572 1.785604 0.000000 10 H 4.983267 1.091648 1.784766 1.759584 0.000000 11 O 2.413177 2.410741 2.566861 3.116712 3.103826 12 H 3.089654 4.319196 5.257269 4.518501 4.344302 11 12 11 O 0.000000 12 H 3.798808 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5416410 2.5974727 2.0476063 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0592466423 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.20D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.007057 -0.009419 0.002604 Rot= 0.999993 0.002569 0.000607 0.002574 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568600237 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218679 0.000781649 0.000531654 2 8 0.000363251 -0.001874757 -0.000671197 3 6 -0.000093482 0.002225353 0.000169545 4 6 -0.000060775 -0.001083550 -0.000116122 5 1 -0.000041292 -0.000019073 0.000020071 6 1 -0.000114889 -0.000001796 0.000002923 7 6 0.000051574 -0.000003548 -0.000052058 8 1 -0.000004167 0.000005315 0.000028888 9 1 -0.000022401 0.000005907 0.000007485 10 1 -0.000008988 0.000002274 0.000021328 11 8 0.000107286 0.000011750 0.000022516 12 1 0.000042562 -0.000049523 0.000034966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225353 RMS 0.000559272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389837 RMS 0.000303360 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.85D-05 DEPred=-9.85D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 4.2437D-01 2.0681D-01 Trust test= 8.98D-01 RLast= 6.89D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.01296 0.02326 0.03141 0.04072 Eigenvalues --- 0.04939 0.06556 0.07176 0.10544 0.11706 Eigenvalues --- 0.13998 0.14282 0.15823 0.16406 0.19024 Eigenvalues --- 0.21741 0.26109 0.30406 0.33654 0.34364 Eigenvalues --- 0.34600 0.34733 0.35301 0.35818 0.36003 Eigenvalues --- 0.37182 0.54102 0.63369 0.973861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.38773745D-07 EMin= 3.26555265D-04 Quartic linear search produced a step of -0.08378. Iteration 1 RMS(Cart)= 0.00266433 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58814 -0.00003 0.00020 0.00010 0.00029 2.58843 R2 2.84338 -0.00001 -0.00002 -0.00006 -0.00008 2.84329 R3 2.26589 -0.00000 -0.00005 0.00001 -0.00004 2.26585 R4 2.62325 -0.00028 0.00007 -0.00048 -0.00041 2.62284 R5 2.50111 -0.00004 -0.00011 0.00012 0.00001 2.50112 R6 2.04504 0.00001 0.00002 -0.00000 0.00001 2.04505 R7 2.04499 -0.00003 -0.00003 -0.00006 -0.00009 2.04490 R8 2.03646 0.00009 0.00013 0.00004 0.00016 2.03662 R9 2.05379 0.00001 0.00001 0.00003 0.00004 2.05383 R10 2.06277 0.00001 0.00000 -0.00002 -0.00002 2.06275 R11 2.06292 -0.00002 0.00000 -0.00004 -0.00004 2.06288 A1 1.91249 0.00011 -0.00000 0.00014 0.00013 1.91263 A2 2.17532 -0.00018 -0.00009 -0.00013 -0.00022 2.17510 A3 2.19536 0.00007 0.00009 -0.00001 0.00008 2.19545 A4 2.14817 -0.00061 -0.00071 -0.00054 -0.00124 2.14692 A5 2.24321 -0.00037 -0.00102 -0.00020 -0.00120 2.24201 A6 1.89626 0.00024 0.00069 0.00039 0.00110 1.89736 A7 2.14208 0.00017 0.00045 -0.00028 0.00020 2.14228 A8 2.05316 0.00010 0.00051 0.00022 0.00073 2.05389 A9 2.15811 -0.00012 -0.00034 -0.00048 -0.00082 2.15728 A10 2.07174 0.00003 -0.00017 0.00026 0.00009 2.07184 A11 1.90883 -0.00004 -0.00000 -0.00025 -0.00026 1.90857 A12 1.91896 0.00002 0.00001 0.00023 0.00025 1.91920 A13 1.91928 0.00001 -0.00003 -0.00004 -0.00007 1.91921 A14 1.92174 -0.00001 0.00002 -0.00004 -0.00002 1.92172 A15 1.92029 0.00001 -0.00001 -0.00005 -0.00006 1.92023 A16 1.87458 0.00001 0.00001 0.00016 0.00017 1.87476 D1 -3.10265 -0.00001 0.00015 -0.00159 -0.00144 -3.10410 D2 0.03621 -0.00001 0.00009 -0.00179 -0.00170 0.03451 D3 -3.12124 0.00001 0.00049 0.00194 0.00243 -3.11881 D4 -1.00915 -0.00001 0.00052 0.00188 0.00240 -1.00675 D5 1.05144 0.00001 0.00052 0.00219 0.00271 1.05415 D6 0.02312 0.00001 0.00055 0.00214 0.00269 0.02581 D7 2.13521 -0.00002 0.00058 0.00208 0.00266 2.13787 D8 -2.08739 0.00001 0.00058 0.00239 0.00297 -2.08441 D9 -0.52360 0.00139 0.00000 0.00000 0.00000 -0.52360 D10 2.67888 0.00074 -0.00356 0.00170 -0.00186 2.67702 D11 -3.09341 -0.00039 -0.00196 0.00084 -0.00112 -3.09453 D12 0.06881 -0.00036 -0.00179 0.00061 -0.00118 0.06763 D13 -0.02040 0.00035 0.00205 -0.00106 0.00099 -0.01942 D14 -3.14138 0.00037 0.00222 -0.00129 0.00093 -3.14044 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.006561 0.001800 NO RMS Displacement 0.002665 0.001200 NO Predicted change in Energy=-1.046573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398182 -0.224253 0.447138 2 8 0 0.802224 0.272657 0.013211 3 6 0 1.983358 0.127365 0.727497 4 6 0 2.147179 0.037167 2.037755 5 1 0 3.159497 -0.028405 2.414425 6 1 0 1.330467 0.007439 2.740326 7 6 0 -1.461501 0.057793 -0.579332 8 1 0 -2.416522 -0.317433 -0.221062 9 1 0 -1.525689 1.131704 -0.764005 10 1 0 -1.202755 -0.421520 -1.525357 11 8 0 -0.562201 -0.797647 1.487334 12 1 0 2.813928 0.155135 0.034293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369741 0.000000 3 C 2.423628 1.387945 0.000000 4 C 3.012850 2.441953 1.323536 0.000000 5 H 4.070093 3.378343 2.062352 1.082113 0.000000 6 H 2.881080 2.790436 2.119465 1.077733 1.858184 7 C 1.504606 2.349836 3.685065 4.457818 5.506691 8 H 2.128114 3.280765 4.522892 5.104445 6.174247 9 H 2.139336 2.600232 3.942929 4.747402 5.779208 10 H 2.139390 2.620881 3.940551 4.912048 5.891152 11 O 1.199037 2.276015 2.812982 2.888012 3.911811 12 H 3.260680 2.015244 1.082196 2.114789 2.412081 6 7 8 9 10 6 H 0.000000 7 C 4.337943 0.000000 8 H 4.786992 1.086837 0.000000 9 H 4.658533 1.091563 1.785600 0.000000 10 H 4.979686 1.091629 1.784727 1.759672 0.000000 11 O 2.408391 2.410732 2.566657 3.117568 3.102916 12 H 3.089512 4.320337 5.257959 4.519208 4.347273 11 12 11 O 0.000000 12 H 3.797021 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5395153 2.6000038 2.0494159 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1015137703 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 4.21D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.001146 0.000199 -0.000809 Rot= 1.000000 -0.000407 -0.000059 -0.000346 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568601308 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174405 0.000801582 0.000450583 2 8 0.000230914 -0.001845120 -0.000707283 3 6 0.000025264 0.002070986 0.000322579 4 6 -0.000073981 -0.001028718 -0.000061836 5 1 -0.000005492 0.000000635 0.000002093 6 1 -0.000005105 -0.000001133 -0.000000493 7 6 0.000011836 -0.000005081 -0.000011124 8 1 -0.000001772 0.000000286 0.000005400 9 1 -0.000005755 0.000001018 0.000002461 10 1 -0.000003721 0.000000761 0.000002709 11 8 0.000000281 0.000004549 -0.000004644 12 1 0.000001936 0.000000236 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070986 RMS 0.000534783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302687 RMS 0.000254061 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 56 out of 61 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 DE= -1.07D-06 DEPred=-1.05D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-03 DXNew= 4.2437D-01 2.3445D-02 Trust test= 1.02D+00 RLast= 7.81D-03 DXMaxT set to 2.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00033 0.01309 0.02311 0.03148 0.04065 Eigenvalues --- 0.04939 0.06534 0.07178 0.10538 0.11705 Eigenvalues --- 0.13949 0.14167 0.15808 0.16406 0.19033 Eigenvalues --- 0.21778 0.26161 0.30513 0.33602 0.34315 Eigenvalues --- 0.34597 0.34718 0.35290 0.35807 0.35997 Eigenvalues --- 0.37210 0.53435 0.63330 0.973681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.58656726D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.67201 0.32799 Iteration 1 RMS(Cart)= 0.00054442 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58843 0.00000 -0.00010 0.00011 0.00002 2.58845 R2 2.84329 -0.00000 0.00003 -0.00004 -0.00001 2.84328 R3 2.26585 -0.00001 0.00001 -0.00002 -0.00001 2.26584 R4 2.62284 -0.00002 0.00013 -0.00019 -0.00006 2.62278 R5 2.50112 0.00000 -0.00000 0.00001 0.00000 2.50113 R6 2.04505 0.00000 -0.00000 0.00001 0.00001 2.04506 R7 2.04490 -0.00000 0.00003 -0.00004 -0.00001 2.04488 R8 2.03662 0.00000 -0.00005 0.00006 0.00001 2.03663 R9 2.05383 0.00000 -0.00001 0.00002 0.00001 2.05383 R10 2.06275 0.00000 0.00001 0.00001 0.00002 2.06277 R11 2.06288 -0.00000 0.00001 -0.00004 -0.00002 2.06285 A1 1.91263 0.00001 -0.00004 0.00008 0.00003 1.91266 A2 2.17510 -0.00000 0.00007 -0.00008 -0.00001 2.17510 A3 2.19545 -0.00001 -0.00003 0.00000 -0.00002 2.19542 A4 2.14692 -0.00001 0.00041 -0.00042 -0.00001 2.14692 A5 2.24201 0.00000 0.00039 -0.00039 0.00000 2.24201 A6 1.89736 -0.00001 -0.00036 0.00037 0.00001 1.89737 A7 2.14228 0.00003 -0.00006 0.00005 -0.00001 2.14227 A8 2.05389 0.00001 -0.00024 0.00029 0.00005 2.05394 A9 2.15728 -0.00001 0.00027 -0.00032 -0.00005 2.15723 A10 2.07184 -0.00000 -0.00003 0.00003 0.00000 2.07184 A11 1.90857 -0.00001 0.00008 -0.00015 -0.00007 1.90850 A12 1.91920 0.00000 -0.00008 0.00003 -0.00005 1.91915 A13 1.91921 0.00001 0.00002 0.00011 0.00013 1.91934 A14 1.92172 -0.00000 0.00001 -0.00012 -0.00011 1.92160 A15 1.92023 0.00000 0.00002 0.00005 0.00007 1.92030 A16 1.87476 0.00000 -0.00006 0.00009 0.00003 1.87479 D1 -3.10410 0.00000 0.00047 -0.00043 0.00004 -3.10405 D2 0.03451 0.00000 0.00056 -0.00044 0.00012 0.03463 D3 -3.11881 0.00000 -0.00080 -0.00029 -0.00109 -3.11990 D4 -1.00675 -0.00000 -0.00079 -0.00052 -0.00131 -1.00806 D5 1.05415 0.00000 -0.00089 -0.00033 -0.00122 1.05293 D6 0.02581 0.00000 -0.00088 -0.00029 -0.00117 0.02464 D7 2.13787 -0.00000 -0.00087 -0.00051 -0.00138 2.13648 D8 -2.08441 0.00000 -0.00098 -0.00032 -0.00130 -2.08571 D9 -0.52360 0.00130 -0.00000 0.00000 0.00000 -0.52360 D10 2.67702 0.00073 0.00061 -0.00058 0.00003 2.67705 D11 -3.09453 -0.00032 0.00037 -0.00035 0.00001 -3.09451 D12 0.06763 -0.00032 0.00039 -0.00033 0.00006 0.06769 D13 -0.01942 0.00032 -0.00032 0.00031 -0.00002 -0.01943 D14 -3.14044 0.00032 -0.00031 0.00033 0.00002 -3.14042 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-4.647652D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3697 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5046 -DE/DX = 0.0 ! ! R3 R(1,11) 1.199 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3879 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3235 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0822 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0821 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0777 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.5856 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.6243 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.7898 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.0097 -DE/DX = 0.0 ! ! A5 A(2,3,4) 128.4578 -DE/DX = 0.0 ! ! A6 A(2,3,12) 108.7106 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.7436 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.6789 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.6033 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.7076 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3531 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9622 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9625 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.1062 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.021 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4157 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -177.8517 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 1.9774 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.6945 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -57.6827 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.3986 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.4788 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 122.4907 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -119.4281 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -30.0 -DE/DX = 0.0013 ! ! D10 D(1,2,3,12) 153.3819 -DE/DX = 0.0007 ! ! D11 D(2,3,4,5) -177.3035 -DE/DX = -0.0003 ! ! D12 D(2,3,4,6) 3.8749 -DE/DX = -0.0003 ! ! D13 D(12,3,4,5) -1.1124 -DE/DX = 0.0003 ! ! D14 D(12,3,4,6) -179.934 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02955407 RMS(Int)= 0.00980121 Iteration 2 RMS(Cart)= 0.00058616 RMS(Int)= 0.00979382 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00979382 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00979382 Iteration 1 RMS(Cart)= 0.01059354 RMS(Int)= 0.00351355 Iteration 2 RMS(Cart)= 0.00380077 RMS(Int)= 0.00389670 Iteration 3 RMS(Cart)= 0.00136367 RMS(Int)= 0.00419377 Iteration 4 RMS(Cart)= 0.00048927 RMS(Int)= 0.00431606 Iteration 5 RMS(Cart)= 0.00017555 RMS(Int)= 0.00436173 Iteration 6 RMS(Cart)= 0.00006299 RMS(Int)= 0.00437834 Iteration 7 RMS(Cart)= 0.00002260 RMS(Int)= 0.00438432 Iteration 8 RMS(Cart)= 0.00000811 RMS(Int)= 0.00438648 Iteration 9 RMS(Cart)= 0.00000291 RMS(Int)= 0.00438725 Iteration 10 RMS(Cart)= 0.00000104 RMS(Int)= 0.00438753 Iteration 11 RMS(Cart)= 0.00000037 RMS(Int)= 0.00438762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397262 -0.196023 0.457762 2 8 0 0.805532 0.277440 0.004566 3 6 0 1.985781 0.155732 0.724665 4 6 0 2.142118 0.009789 2.030884 5 1 0 3.152925 -0.048915 2.412697 6 1 0 1.321172 -0.071298 2.724540 7 6 0 -1.459044 0.049081 -0.579763 8 1 0 -2.415621 -0.308017 -0.207338 9 1 0 -1.519152 1.115142 -0.806807 10 1 0 -1.201776 -0.468281 -1.505987 11 8 0 -0.564181 -0.726030 1.520331 12 1 0 2.819312 0.211380 0.036671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.369769 0.000000 3 C 2.423606 1.387928 0.000000 4 C 2.994248 2.442143 1.323612 0.000000 5 H 4.055519 3.378735 2.062415 1.082108 0.000000 6 H 2.847254 2.790298 2.119611 1.077816 1.858243 7 C 1.504631 2.349870 3.685068 4.448077 5.498606 8 H 2.128068 3.280776 4.522835 5.087595 6.159579 9 H 2.139375 2.600813 3.943404 4.762268 5.792110 10 H 2.139551 2.620526 3.940269 4.890771 5.873276 11 O 1.199092 2.276095 2.812987 2.850640 3.882226 12 H 3.269503 2.015120 1.082223 2.115683 2.413410 6 7 8 9 10 6 H 0.000000 7 C 4.320013 0.000000 8 H 4.755583 1.086858 0.000000 9 H 4.684602 1.091626 1.785610 0.000000 10 H 4.941682 1.091669 1.784823 1.759776 0.000000 11 O 2.330954 2.410804 2.566594 3.117284 3.103476 12 H 3.090141 4.325582 5.266293 4.511155 4.360148 11 12 11 O 0.000000 12 H 3.811563 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5422532 2.6223776 2.0520814 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3419314578 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.90D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000028 0.014791 0.006105 Rot= 0.999957 0.007592 -0.000834 0.005243 Ang= 1.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568724065 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239397 0.001069369 -0.000312724 2 8 0.000293164 -0.001108584 -0.000541983 3 6 -0.000882459 -0.001058997 0.000131780 4 6 0.000495705 -0.000441346 0.001134237 5 1 0.000221445 0.000256907 -0.000212405 6 1 0.000584046 0.000315333 -0.000271656 7 6 -0.000009809 0.000045172 -0.000010537 8 1 0.000003354 -0.000000558 -0.000001364 9 1 -0.000014350 -0.000041635 0.000007680 10 1 -0.000008993 0.000005581 0.000029096 11 8 -0.000734601 -0.000229068 -0.000013239 12 1 -0.000186899 0.001187826 0.000061115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187826 RMS 0.000507540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003548144 RMS 0.000858510 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00033 0.01309 0.02310 0.03148 0.04065 Eigenvalues --- 0.04939 0.06534 0.07178 0.10546 0.11706 Eigenvalues --- 0.13947 0.14168 0.15809 0.16406 0.19030 Eigenvalues --- 0.21777 0.26160 0.30514 0.33594 0.34315 Eigenvalues --- 0.34597 0.34718 0.35290 0.35807 0.35997 Eigenvalues --- 0.37207 0.53444 0.63329 0.973681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.68100891D-04 EMin= 3.26265556D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01666235 RMS(Int)= 0.00020755 Iteration 2 RMS(Cart)= 0.00024807 RMS(Int)= 0.00006273 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006273 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58849 0.00007 0.00000 -0.00230 -0.00230 2.58619 R2 2.84334 0.00001 0.00000 0.00025 0.00025 2.84359 R3 2.26596 0.00019 0.00000 0.00068 0.00068 2.26663 R4 2.62280 0.00061 0.00000 -0.00068 -0.00068 2.62213 R5 2.50126 0.00078 0.00000 0.00117 0.00117 2.50244 R6 2.04510 -0.00012 0.00000 -0.00017 -0.00017 2.04493 R7 2.04489 0.00012 0.00000 0.00036 0.00036 2.04525 R8 2.03678 -0.00064 0.00000 -0.00131 -0.00131 2.03546 R9 2.05386 -0.00000 0.00000 -0.00010 -0.00010 2.05377 R10 2.06287 -0.00004 0.00000 -0.00011 -0.00011 2.06277 R11 2.06296 -0.00003 0.00000 -0.00002 -0.00002 2.06294 A1 1.91262 -0.00049 0.00000 0.00004 0.00004 1.91265 A2 2.17512 0.00109 0.00000 0.00080 0.00080 2.17591 A3 2.19545 -0.00060 0.00000 -0.00083 -0.00083 2.19462 A4 2.14688 0.00355 0.00000 0.00694 0.00694 2.15381 A5 2.24225 0.00275 0.00000 0.01058 0.01035 2.25260 A6 1.89718 -0.00158 0.00000 -0.00664 -0.00688 1.89030 A7 2.14369 -0.00118 0.00000 -0.00439 -0.00462 2.13907 A8 2.05389 -0.00051 0.00000 -0.00539 -0.00539 2.04850 A9 2.15730 0.00041 0.00000 0.00323 0.00323 2.16053 A10 2.07182 0.00011 0.00000 0.00220 0.00220 2.07402 A11 1.90846 -0.00001 0.00000 0.00023 0.00023 1.90868 A12 1.91916 0.00002 0.00000 -0.00003 -0.00003 1.91913 A13 1.91936 -0.00001 0.00000 -0.00011 -0.00011 1.91925 A14 1.92162 -0.00001 0.00000 0.00004 0.00004 1.92166 A15 1.92030 -0.00000 0.00000 -0.00001 -0.00001 1.92029 A16 1.87479 0.00000 0.00000 -0.00013 -0.00013 1.87466 D1 -3.10405 -0.00007 0.00000 -0.00424 -0.00424 -3.10829 D2 0.03463 -0.00009 0.00000 -0.00354 -0.00354 0.03109 D3 -3.11990 -0.00002 0.00000 -0.00333 -0.00333 -3.12323 D4 -1.00806 -0.00002 0.00000 -0.00315 -0.00315 -1.01121 D5 1.05295 -0.00000 0.00000 -0.00339 -0.00339 1.04956 D6 0.02464 0.00001 0.00000 -0.00403 -0.00403 0.02061 D7 2.13648 0.00000 0.00000 -0.00386 -0.00386 2.13262 D8 -2.08570 0.00002 0.00000 -0.00410 -0.00410 -2.08979 D9 -0.41888 0.00022 0.00000 0.00000 -0.00000 -0.41888 D10 2.73562 0.00111 0.00000 0.03997 0.03998 2.77559 D11 -3.12050 0.00072 0.00000 0.02082 0.02081 -3.09969 D12 0.04171 0.00027 0.00000 0.01828 0.01827 0.05998 D13 0.00655 -0.00029 0.00000 -0.02423 -0.02422 -0.01767 D14 -3.11443 -0.00074 0.00000 -0.02677 -0.02676 -3.14119 Item Value Threshold Converged? Maximum Force 0.003548 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.036669 0.001800 NO RMS Displacement 0.016556 0.001200 NO Predicted change in Energy=-8.443066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405629 -0.199224 0.458108 2 8 0 0.802089 0.261661 0.008732 3 6 0 1.981710 0.141656 0.729455 4 6 0 2.151448 0.006453 2.035786 5 1 0 3.168437 -0.031697 2.404086 6 1 0 1.340576 -0.082578 2.739170 7 6 0 -1.460818 0.050665 -0.585179 8 1 0 -2.421496 -0.299707 -0.217093 9 1 0 -1.513001 1.116602 -0.814486 10 1 0 -1.202091 -0.469929 -1.509170 11 8 0 -0.582875 -0.723048 1.522474 12 1 0 2.811453 0.229146 0.040339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368553 0.000000 3 C 2.426771 1.387569 0.000000 4 C 3.011645 2.448437 1.324232 0.000000 5 H 4.072940 3.379849 2.059796 1.082297 0.000000 6 H 2.875080 2.804240 2.121389 1.077120 1.859017 7 C 1.504765 2.349042 3.686128 4.463168 5.511124 8 H 2.128312 3.279882 4.525370 5.106956 6.179786 9 H 2.139431 2.601587 3.943004 4.773328 5.796003 10 H 2.139584 2.618394 3.939805 4.903047 5.882783 11 O 1.199451 2.275784 2.820229 2.876140 3.915041 12 H 3.272255 2.009876 1.082131 2.113529 2.404740 6 7 8 9 10 6 H 0.000000 7 C 4.349352 0.000000 8 H 4.789554 1.086807 0.000000 9 H 4.712686 1.091570 1.785545 0.000000 10 H 4.966245 1.091659 1.784765 1.759640 0.000000 11 O 2.364364 2.410730 2.566289 3.116220 3.104572 12 H 3.089391 4.321508 5.265901 4.496578 4.358695 11 12 11 O 0.000000 12 H 3.824247 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5538693 2.6058862 2.0419870 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0999823627 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.95D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.005559 -0.009588 0.001522 Rot= 0.999996 0.001995 0.000513 0.002082 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568800676 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228117 0.000687267 0.000499349 2 8 0.000389133 -0.001685721 -0.000542686 3 6 -0.000175052 0.002004887 0.000213776 4 6 0.000035820 -0.000959016 -0.000184511 5 1 -0.000059349 -0.000007860 0.000030323 6 1 -0.000100811 -0.000007899 0.000007277 7 6 0.000072907 -0.000024614 -0.000056013 8 1 -0.000006729 0.000003697 0.000035095 9 1 -0.000030827 0.000007898 0.000007640 10 1 -0.000020826 0.000004883 0.000014078 11 8 0.000079151 0.000034512 -0.000047580 12 1 0.000044701 -0.000058036 0.000023252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004887 RMS 0.000504280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001206981 RMS 0.000261137 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.66D-05 DEPred=-8.44D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 4.2437D-01 1.9110D-01 Trust test= 9.07D-01 RLast= 6.37D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.01308 0.02343 0.03149 0.04067 Eigenvalues --- 0.04939 0.06530 0.07177 0.10563 0.11712 Eigenvalues --- 0.14007 0.14186 0.15812 0.16405 0.19034 Eigenvalues --- 0.21784 0.26161 0.31053 0.33554 0.34368 Eigenvalues --- 0.34597 0.34776 0.35295 0.35816 0.36006 Eigenvalues --- 0.37383 0.55148 0.63588 0.974051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.50657465D-07 EMin= 3.26278437D-04 Quartic linear search produced a step of -0.07652. Iteration 1 RMS(Cart)= 0.00202740 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58619 0.00003 0.00018 0.00021 0.00039 2.58658 R2 2.84359 -0.00001 -0.00002 -0.00007 -0.00009 2.84350 R3 2.26663 -0.00007 -0.00005 -0.00007 -0.00012 2.26651 R4 2.62213 -0.00025 0.00005 -0.00048 -0.00043 2.62170 R5 2.50244 -0.00006 -0.00009 0.00007 -0.00002 2.50242 R6 2.04493 0.00001 0.00001 0.00002 0.00003 2.04496 R7 2.04525 -0.00005 -0.00003 -0.00011 -0.00014 2.04511 R8 2.03546 0.00008 0.00010 0.00005 0.00016 2.03562 R9 2.05377 0.00002 0.00001 0.00005 0.00005 2.05382 R10 2.06277 0.00001 0.00001 0.00003 0.00003 2.06280 R11 2.06294 -0.00002 0.00000 -0.00008 -0.00007 2.06286 A1 1.91265 0.00011 -0.00000 0.00019 0.00019 1.91284 A2 2.17591 -0.00013 -0.00006 -0.00008 -0.00014 2.17578 A3 2.19462 0.00002 0.00006 -0.00012 -0.00005 2.19456 A4 2.15381 -0.00047 -0.00053 -0.00032 -0.00085 2.15297 A5 2.25260 -0.00031 -0.00079 -0.00016 -0.00094 2.25166 A6 1.89030 0.00020 0.00053 0.00035 0.00090 1.89119 A7 2.13907 0.00013 0.00035 -0.00024 0.00013 2.13920 A8 2.04850 0.00011 0.00041 0.00040 0.00081 2.04930 A9 2.16053 -0.00012 -0.00025 -0.00054 -0.00078 2.15975 A10 2.07402 0.00001 -0.00017 0.00015 -0.00002 2.07400 A11 1.90868 -0.00005 -0.00002 -0.00040 -0.00042 1.90827 A12 1.91913 0.00003 0.00000 0.00011 0.00012 1.91925 A13 1.91925 0.00003 0.00001 0.00032 0.00033 1.91958 A14 1.92166 -0.00001 -0.00000 -0.00029 -0.00029 1.92137 A15 1.92029 0.00001 0.00000 0.00010 0.00010 1.92039 A16 1.87466 0.00000 0.00001 0.00016 0.00017 1.87483 D1 -3.10829 0.00000 0.00032 -0.00095 -0.00063 -3.10892 D2 0.03109 -0.00000 0.00027 -0.00104 -0.00076 0.03033 D3 -3.12323 0.00001 0.00025 -0.00109 -0.00083 -3.12406 D4 -1.01121 -0.00002 0.00024 -0.00163 -0.00138 -1.01260 D5 1.04956 0.00001 0.00026 -0.00116 -0.00090 1.04866 D6 0.02061 0.00001 0.00031 -0.00100 -0.00070 0.01991 D7 2.13262 -0.00002 0.00030 -0.00154 -0.00125 2.13137 D8 -2.08979 0.00002 0.00031 -0.00108 -0.00076 -2.09056 D9 -0.41888 0.00121 0.00000 0.00000 0.00000 -0.41888 D10 2.77559 0.00063 -0.00306 0.00121 -0.00185 2.77374 D11 -3.09969 -0.00033 -0.00159 0.00082 -0.00078 -3.10046 D12 0.05998 -0.00032 -0.00140 0.00033 -0.00107 0.05891 D13 -0.01767 0.00032 0.00185 -0.00053 0.00133 -0.01634 D14 -3.14119 0.00033 0.00205 -0.00101 0.00104 -3.14015 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.004964 0.001800 NO RMS Displacement 0.002028 0.001200 NO Predicted change in Energy=-7.467481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404525 -0.199275 0.457795 2 8 0 0.803046 0.261888 0.007684 3 6 0 1.982245 0.141887 0.728660 4 6 0 2.150340 0.006873 2.035214 5 1 0 3.166498 -0.032223 2.405494 6 1 0 1.337950 -0.080891 2.737129 7 6 0 -1.460581 0.050703 -0.584524 8 1 0 -2.420578 -0.300809 -0.215667 9 1 0 -1.514173 1.116853 -0.812593 10 1 0 -1.202390 -0.468740 -1.509267 11 8 0 -0.580841 -0.723481 1.522056 12 1 0 2.812812 0.227215 0.040240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368759 0.000000 3 C 2.426198 1.387342 0.000000 4 C 3.009666 2.447675 1.324223 0.000000 5 H 4.071074 3.379630 2.060228 1.082226 0.000000 6 H 2.871515 2.802407 2.121012 1.077203 1.859015 7 C 1.504716 2.349323 3.685895 4.461356 5.509713 8 H 2.127987 3.279980 4.524665 5.104354 6.177220 9 H 2.139485 2.602562 3.943471 4.771868 5.795269 10 H 2.139750 2.618536 3.939934 4.902076 5.882438 11 O 1.199388 2.275834 2.819175 2.873342 3.911629 12 H 3.272232 2.010328 1.082148 2.113608 2.405583 6 7 8 9 10 6 H 0.000000 7 C 4.345396 0.000000 8 H 4.784757 1.086836 0.000000 9 H 4.708473 1.091587 1.785401 0.000000 10 H 4.963429 1.091620 1.784821 1.759735 0.000000 11 O 2.360313 2.410598 2.565729 3.115851 3.104857 12 H 3.089232 4.322427 5.266182 4.499065 4.359721 11 12 11 O 0.000000 12 H 3.823150 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5528126 2.6077586 2.0432367 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1316757876 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.95D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000866 0.000116 -0.000540 Rot= 1.000000 -0.000077 -0.000049 -0.000104 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568801445 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138501 0.000726659 0.000362502 2 8 0.000214578 -0.001670336 -0.000587060 3 6 -0.000048554 0.001850289 0.000326243 4 6 -0.000018726 -0.000906110 -0.000094372 5 1 -0.000005605 -0.000000792 0.000003842 6 1 -0.000003322 -0.000000306 0.000000768 7 6 0.000012604 -0.000004254 -0.000014947 8 1 -0.000003307 0.000000402 0.000006377 9 1 -0.000006242 0.000000768 0.000002289 10 1 -0.000005349 0.000000519 0.000003969 11 8 -0.000002034 0.000004222 -0.000008458 12 1 0.000004458 -0.000001062 -0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850289 RMS 0.000477921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139490 RMS 0.000222259 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 57 out of 61 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 DE= -7.68D-07 DEPred=-7.47D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.43D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00033 0.01311 0.02311 0.03151 0.04053 Eigenvalues --- 0.04939 0.06476 0.07178 0.10566 0.11701 Eigenvalues --- 0.13825 0.14086 0.15777 0.16405 0.19030 Eigenvalues --- 0.21818 0.26175 0.31549 0.33329 0.34350 Eigenvalues --- 0.34594 0.34825 0.35275 0.35809 0.36012 Eigenvalues --- 0.37494 0.55153 0.63636 0.973031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.56407500D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06518 -0.06518 Iteration 1 RMS(Cart)= 0.00009191 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58658 -0.00000 0.00003 -0.00004 -0.00001 2.58657 R2 2.84350 0.00000 -0.00001 0.00001 0.00001 2.84351 R3 2.26651 -0.00001 -0.00001 -0.00000 -0.00001 2.26651 R4 2.62170 -0.00002 -0.00003 -0.00003 -0.00006 2.62164 R5 2.50242 0.00000 -0.00000 0.00000 0.00000 2.50242 R6 2.04496 0.00000 0.00000 0.00001 0.00001 2.04498 R7 2.04511 -0.00000 -0.00001 -0.00000 -0.00001 2.04510 R8 2.03562 0.00000 0.00001 0.00000 0.00001 2.03563 R9 2.05382 0.00000 0.00000 0.00001 0.00001 2.05384 R10 2.06280 0.00000 0.00000 0.00000 0.00001 2.06281 R11 2.06286 -0.00000 -0.00000 -0.00001 -0.00002 2.06284 A1 1.91284 0.00001 0.00001 0.00003 0.00004 1.91289 A2 2.17578 -0.00000 -0.00001 0.00001 0.00000 2.17578 A3 2.19456 -0.00001 -0.00000 -0.00004 -0.00004 2.19452 A4 2.15297 0.00000 -0.00006 0.00007 0.00002 2.15298 A5 2.25166 0.00001 -0.00006 0.00008 0.00002 2.25167 A6 1.89119 -0.00001 0.00006 -0.00004 0.00002 1.89122 A7 2.13920 0.00002 0.00001 -0.00005 -0.00004 2.13916 A8 2.04930 0.00001 0.00005 0.00000 0.00006 2.04936 A9 2.15975 -0.00001 -0.00005 0.00001 -0.00004 2.15970 A10 2.07400 -0.00000 -0.00000 -0.00001 -0.00001 2.07399 A11 1.90827 -0.00001 -0.00003 -0.00005 -0.00008 1.90818 A12 1.91925 0.00000 0.00001 0.00002 0.00002 1.91927 A13 1.91958 0.00001 0.00002 0.00005 0.00007 1.91965 A14 1.92137 -0.00000 -0.00002 -0.00004 -0.00006 1.92130 A15 1.92039 0.00000 0.00001 0.00000 0.00001 1.92041 A16 1.87483 0.00000 0.00001 0.00003 0.00004 1.87487 D1 -3.10892 0.00000 -0.00004 0.00009 0.00005 -3.10887 D2 0.03033 0.00000 -0.00005 0.00011 0.00006 0.03039 D3 -3.12406 0.00000 -0.00005 -0.00006 -0.00012 -3.12417 D4 -1.01260 -0.00000 -0.00009 -0.00014 -0.00023 -1.01283 D5 1.04866 0.00000 -0.00006 -0.00006 -0.00012 1.04854 D6 0.01991 0.00000 -0.00005 -0.00008 -0.00012 0.01979 D7 2.13137 -0.00000 -0.00008 -0.00016 -0.00024 2.13114 D8 -2.09056 0.00000 -0.00005 -0.00008 -0.00013 -2.09068 D9 -0.41888 0.00114 0.00000 0.00000 0.00000 -0.41888 D10 2.77374 0.00064 -0.00012 0.00008 -0.00004 2.77370 D11 -3.10046 -0.00028 -0.00005 0.00002 -0.00003 -3.10049 D12 0.05891 -0.00028 -0.00007 0.00007 0.00000 0.05891 D13 -0.01634 0.00028 0.00009 -0.00007 0.00001 -0.01633 D14 -3.14015 0.00028 0.00007 -0.00002 0.00005 -3.14011 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-3.524529D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3688 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5047 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1994 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3873 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3242 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0822 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.5979 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.6628 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.7392 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3559 -DE/DX = 0.0 ! ! A5 A(2,3,4) 129.0103 -DE/DX = 0.0 ! ! A6 A(2,3,12) 108.3575 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.5669 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.4164 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.7443 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.8316 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3355 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9649 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.984 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0862 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0305 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4201 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.1278 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 1.7377 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -178.9953 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.0176 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 60.0838 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 1.1409 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 122.1187 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -119.78 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -24.0 -DE/DX = 0.0011 ! ! D10 D(1,2,3,12) 158.9235 -DE/DX = 0.0006 ! ! D11 D(2,3,4,5) -177.6433 -DE/DX = -0.0003 ! ! D12 D(2,3,4,6) 3.3752 -DE/DX = -0.0003 ! ! D13 D(12,3,4,5) -0.9361 -DE/DX = 0.0003 ! ! D14 D(12,3,4,6) -179.9176 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02939582 RMS(Int)= 0.00980142 Iteration 2 RMS(Cart)= 0.00058959 RMS(Int)= 0.00979409 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00979409 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00979409 Iteration 1 RMS(Cart)= 0.01053773 RMS(Int)= 0.00351351 Iteration 2 RMS(Cart)= 0.00378063 RMS(Int)= 0.00389664 Iteration 3 RMS(Cart)= 0.00135633 RMS(Int)= 0.00419368 Iteration 4 RMS(Cart)= 0.00048659 RMS(Int)= 0.00431593 Iteration 5 RMS(Cart)= 0.00017457 RMS(Int)= 0.00436159 Iteration 6 RMS(Cart)= 0.00006263 RMS(Int)= 0.00437819 Iteration 7 RMS(Cart)= 0.00002247 RMS(Int)= 0.00438417 Iteration 8 RMS(Cart)= 0.00000806 RMS(Int)= 0.00438632 Iteration 9 RMS(Cart)= 0.00000289 RMS(Int)= 0.00438709 Iteration 10 RMS(Cart)= 0.00000104 RMS(Int)= 0.00438737 Iteration 11 RMS(Cart)= 0.00000037 RMS(Int)= 0.00438747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404742 -0.170963 0.467660 2 8 0 0.805475 0.266430 0.001190 3 6 0 1.983180 0.170105 0.728101 4 6 0 2.147260 -0.020396 2.028313 5 1 0 3.161981 -0.051585 2.403240 6 1 0 1.333325 -0.160012 2.720096 7 6 0 -1.458353 0.041750 -0.585398 8 1 0 -2.420332 -0.290584 -0.204070 9 1 0 -1.507048 1.098217 -0.855936 10 1 0 -1.201337 -0.515368 -1.488333 11 8 0 -0.584804 -0.651338 1.551856 12 1 0 2.815199 0.283744 0.045503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.368771 0.000000 3 C 2.426176 1.387323 0.000000 4 C 2.995166 2.447831 1.324297 0.000000 5 H 4.059832 3.379954 2.060293 1.082221 0.000000 6 H 2.845078 2.802308 2.121163 1.077287 1.859069 7 C 1.504750 2.349359 3.685906 4.453739 5.503467 8 H 2.127941 3.279974 4.524610 5.091113 6.165826 9 H 2.139580 2.602749 3.943635 4.787917 5.808967 10 H 2.139880 2.618622 3.940000 4.881075 5.864979 11 O 1.199442 2.275903 2.819199 2.844164 3.888824 12 H 3.279177 2.010287 1.082178 2.114279 2.406579 6 7 8 9 10 6 H 0.000000 7 C 4.331335 0.000000 8 H 4.760015 1.086858 0.000000 9 H 4.736968 1.091644 1.785437 0.000000 10 H 4.925613 1.091664 1.784883 1.759842 0.000000 11 O 2.299001 2.410666 2.565655 3.115917 3.105052 12 H 3.089712 4.326644 5.272848 4.489742 4.373076 11 12 11 O 0.000000 12 H 3.834514 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5548941 2.6253072 2.0452435 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3213291965 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.64D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000945 0.014941 0.006153 Rot= 0.999958 0.007495 -0.000721 0.005289 Ang= 1.05 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568906359 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250613 0.000905048 -0.000337495 2 8 0.000194290 -0.000866096 -0.000353995 3 6 -0.000698255 -0.001263551 0.000001547 4 6 0.000466792 -0.000403865 0.000968315 5 1 0.000188905 0.000220742 -0.000185599 6 1 0.000470766 0.000378922 -0.000225643 7 6 -0.000016490 0.000071895 -0.000003194 8 1 0.000003515 -0.000003021 -0.000002928 9 1 -0.000017563 -0.000043647 0.000004083 10 1 -0.000005169 0.000003538 0.000032118 11 8 -0.000636727 -0.000173962 -0.000004438 12 1 -0.000200677 0.001173998 0.000107227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263551 RMS 0.000463119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003078688 RMS 0.000749798 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00033 0.01311 0.02311 0.03152 0.04053 Eigenvalues --- 0.04939 0.06476 0.07178 0.10573 0.11702 Eigenvalues --- 0.13825 0.14085 0.15778 0.16405 0.19028 Eigenvalues --- 0.21816 0.26175 0.31550 0.33321 0.34350 Eigenvalues --- 0.34594 0.34825 0.35275 0.35809 0.36012 Eigenvalues --- 0.37491 0.55162 0.63636 0.973031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.36076349D-04 EMin= 3.26864830D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01352441 RMS(Int)= 0.00016620 Iteration 2 RMS(Cart)= 0.00020191 RMS(Int)= 0.00005638 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005638 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58660 0.00002 0.00000 -0.00172 -0.00172 2.58488 R2 2.84357 0.00001 0.00000 0.00009 0.00009 2.84365 R3 2.26662 0.00016 0.00000 0.00059 0.00059 2.26721 R4 2.62166 0.00053 0.00000 -0.00041 -0.00041 2.62125 R5 2.50256 0.00066 0.00000 0.00094 0.00094 2.50350 R6 2.04502 -0.00010 0.00000 -0.00021 -0.00021 2.04481 R7 2.04510 0.00011 0.00000 0.00030 0.00030 2.04541 R8 2.03578 -0.00055 0.00000 -0.00106 -0.00106 2.03471 R9 2.05386 -0.00000 0.00000 -0.00014 -0.00014 2.05373 R10 2.06291 -0.00004 0.00000 -0.00008 -0.00008 2.06283 R11 2.06295 -0.00003 0.00000 -0.00001 -0.00001 2.06294 A1 1.91284 -0.00041 0.00000 -0.00000 -0.00000 1.91284 A2 2.17580 0.00093 0.00000 0.00050 0.00050 2.17629 A3 2.19455 -0.00052 0.00000 -0.00049 -0.00049 2.19405 A4 2.15294 0.00308 0.00000 0.00509 0.00509 2.15803 A5 2.25184 0.00238 0.00000 0.00830 0.00809 2.25993 A6 1.89113 -0.00136 0.00000 -0.00536 -0.00557 1.88556 A7 2.14021 -0.00102 0.00000 -0.00310 -0.00331 2.13690 A8 2.04931 -0.00044 0.00000 -0.00435 -0.00435 2.04496 A9 2.15977 0.00033 0.00000 0.00228 0.00228 2.16204 A10 2.07398 0.00011 0.00000 0.00212 0.00212 2.07609 A11 1.90814 -0.00001 0.00000 0.00044 0.00044 1.90858 A12 1.91928 0.00003 0.00000 -0.00025 -0.00025 1.91903 A13 1.91968 -0.00002 0.00000 -0.00014 -0.00014 1.91954 A14 1.92132 -0.00001 0.00000 -0.00001 -0.00001 1.92131 A15 1.92041 -0.00000 0.00000 0.00017 0.00017 1.92058 A16 1.87487 0.00000 0.00000 -0.00022 -0.00022 1.87465 D1 -3.10887 -0.00007 0.00000 -0.00565 -0.00565 -3.11452 D2 0.03039 -0.00008 0.00000 -0.00468 -0.00468 0.02571 D3 -3.12417 -0.00001 0.00000 -0.00626 -0.00626 -3.13043 D4 -1.01283 -0.00000 0.00000 -0.00615 -0.00615 -1.01898 D5 1.04855 0.00001 0.00000 -0.00666 -0.00666 1.04189 D6 0.01979 -0.00001 0.00000 -0.00724 -0.00724 0.01255 D7 2.13113 -0.00000 0.00000 -0.00714 -0.00714 2.12400 D8 -2.09067 0.00001 0.00000 -0.00764 -0.00764 -2.09831 D9 -0.31416 0.00017 0.00000 0.00000 0.00000 -0.31416 D10 2.83227 0.00105 0.00000 0.03795 0.03795 2.87022 D11 -3.12648 0.00066 0.00000 0.01881 0.01880 -3.10768 D12 0.03293 0.00023 0.00000 0.01546 0.01546 0.04839 D13 0.00966 -0.00033 0.00000 -0.02396 -0.02396 -0.01430 D14 -3.11411 -0.00077 0.00000 -0.02730 -0.02730 -3.14141 Item Value Threshold Converged? Maximum Force 0.003079 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.030237 0.001800 NO RMS Displacement 0.013438 0.001200 NO Predicted change in Energy=-6.833061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410981 -0.174435 0.467570 2 8 0 0.803474 0.250429 0.003206 3 6 0 1.980554 0.155494 0.730897 4 6 0 2.154473 -0.023158 2.032018 5 1 0 3.173278 -0.035877 2.397292 6 1 0 1.348298 -0.166947 2.731117 7 6 0 -1.459799 0.043501 -0.589262 8 1 0 -2.424738 -0.284807 -0.212156 9 1 0 -1.502688 1.100344 -0.859153 10 1 0 -1.201504 -0.513843 -1.491686 11 8 0 -0.599022 -0.648510 1.553530 12 1 0 2.808459 0.297809 0.048850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367861 0.000000 3 C 2.428504 1.387106 0.000000 4 C 3.008643 2.452779 1.324794 0.000000 5 H 4.073074 3.380768 2.058176 1.082382 0.000000 6 H 2.866839 2.812923 2.122404 1.076723 1.859884 7 C 1.504795 2.348668 3.686650 4.465256 5.512822 8 H 2.128245 3.279362 4.526567 5.106265 6.181340 9 H 2.139411 2.604688 3.943852 4.795409 5.810343 10 H 2.139815 2.615101 3.938703 4.890791 5.872931 11 O 1.199756 2.275652 2.824422 2.863870 3.913758 12 H 3.280722 2.006064 1.082067 2.112740 2.399921 6 7 8 9 10 6 H 0.000000 7 C 4.353689 0.000000 8 H 4.786705 1.086785 0.000000 9 H 4.756489 1.091603 1.785336 0.000000 10 H 4.945088 1.091658 1.784925 1.759661 0.000000 11 O 2.326085 2.410678 2.565768 3.113862 3.107162 12 H 3.089114 4.323180 5.271994 4.478227 4.371709 11 12 11 O 0.000000 12 H 3.843242 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5632268 2.6125379 2.0377191 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1341546877 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.69D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.003971 -0.009891 0.000648 Rot= 0.999996 0.001973 0.000361 0.001962 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568969411 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118489 0.000588839 0.000403616 2 8 0.000305512 -0.001461591 -0.000358352 3 6 -0.000272866 0.001714079 0.000211511 4 6 0.000107114 -0.000771603 -0.000195616 5 1 -0.000052549 -0.000015319 0.000030479 6 1 -0.000063323 -0.000006373 0.000009707 7 6 0.000082230 -0.000022021 -0.000092934 8 1 -0.000015696 0.000002313 0.000044951 9 1 -0.000037184 0.000007777 0.000008221 10 1 -0.000033314 0.000007903 0.000022338 11 8 0.000028516 0.000025079 -0.000098997 12 1 0.000070049 -0.000069084 0.000015077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714079 RMS 0.000429295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960275 RMS 0.000199872 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.31D-05 DEPred=-6.83D-05 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 4.2437D-01 1.8632D-01 Trust test= 9.23D-01 RLast= 6.21D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.01306 0.02393 0.03152 0.04090 Eigenvalues --- 0.04939 0.06475 0.07176 0.10568 0.11711 Eigenvalues --- 0.13905 0.14077 0.15784 0.16405 0.19044 Eigenvalues --- 0.21808 0.26164 0.31608 0.33294 0.34373 Eigenvalues --- 0.34595 0.34841 0.35280 0.35814 0.36012 Eigenvalues --- 0.37546 0.55969 0.63853 0.973611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.22051280D-07 EMin= 3.27206822D-04 Quartic linear search produced a step of -0.06415. Iteration 1 RMS(Cart)= 0.00173070 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58488 -0.00001 0.00011 -0.00002 0.00009 2.58497 R2 2.84365 0.00001 -0.00001 0.00005 0.00004 2.84370 R3 2.26721 -0.00010 -0.00004 -0.00009 -0.00013 2.26708 R4 2.62125 -0.00020 0.00003 -0.00055 -0.00052 2.62073 R5 2.50350 -0.00005 -0.00006 0.00005 -0.00001 2.50349 R6 2.04481 0.00003 0.00001 0.00009 0.00011 2.04492 R7 2.04541 -0.00004 -0.00002 -0.00011 -0.00013 2.04528 R8 2.03471 0.00005 0.00007 0.00006 0.00012 2.03484 R9 2.05373 0.00003 0.00001 0.00008 0.00009 2.05382 R10 2.06283 0.00001 0.00000 -0.00002 -0.00001 2.06282 R11 2.06294 -0.00003 0.00000 -0.00007 -0.00007 2.06286 A1 1.91284 0.00008 0.00000 0.00023 0.00023 1.91307 A2 2.17629 -0.00005 -0.00003 0.00005 0.00002 2.17631 A3 2.19405 -0.00003 0.00003 -0.00028 -0.00025 2.19381 A4 2.15803 -0.00021 -0.00033 0.00013 -0.00020 2.15784 A5 2.25993 -0.00016 -0.00052 -0.00001 -0.00052 2.25941 A6 1.88556 0.00014 0.00036 0.00050 0.00087 1.88643 A7 2.13690 0.00004 0.00021 -0.00050 -0.00027 2.13663 A8 2.04496 0.00009 0.00028 0.00037 0.00065 2.04561 A9 2.16204 -0.00008 -0.00015 -0.00041 -0.00056 2.16148 A10 2.07609 -0.00001 -0.00014 0.00005 -0.00008 2.07601 A11 1.90858 -0.00007 -0.00003 -0.00057 -0.00060 1.90798 A12 1.91903 0.00003 0.00002 0.00041 0.00043 1.91946 A13 1.91954 0.00004 0.00001 0.00020 0.00021 1.91975 A14 1.92131 -0.00001 0.00000 -0.00013 -0.00013 1.92117 A15 1.92058 0.00001 -0.00001 -0.00013 -0.00014 1.92044 A16 1.87465 -0.00000 0.00001 0.00023 0.00025 1.87490 D1 -3.11452 -0.00001 0.00036 -0.00143 -0.00106 -3.11558 D2 0.02571 -0.00002 0.00030 -0.00181 -0.00151 0.02420 D3 -3.13043 0.00001 0.00040 0.00235 0.00275 -3.12768 D4 -1.01898 -0.00003 0.00039 0.00208 0.00248 -1.01650 D5 1.04189 0.00002 0.00043 0.00274 0.00317 1.04506 D6 0.01255 0.00002 0.00046 0.00274 0.00320 0.01575 D7 2.12400 -0.00002 0.00046 0.00247 0.00293 2.12693 D8 -2.09831 0.00002 0.00049 0.00313 0.00362 -2.09469 D9 -0.31416 0.00096 -0.00000 0.00000 0.00000 -0.31416 D10 2.87022 0.00048 -0.00243 0.00013 -0.00230 2.86792 D11 -3.10768 -0.00028 -0.00121 0.00018 -0.00102 -3.10870 D12 0.04839 -0.00027 -0.00099 -0.00027 -0.00126 0.04712 D13 -0.01430 0.00026 0.00154 0.00006 0.00159 -0.01270 D14 -3.14141 0.00027 0.00175 -0.00040 0.00135 -3.14006 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.005027 0.001800 NO RMS Displacement 0.001731 0.001200 NO Predicted change in Energy=-4.976689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410174 -0.175108 0.467072 2 8 0 0.803993 0.250957 0.002914 3 6 0 1.980762 0.156529 0.730647 4 6 0 2.153874 -0.022660 2.031798 5 1 0 3.172168 -0.035975 2.398278 6 1 0 1.346791 -0.166172 2.730007 7 6 0 -1.459671 0.043729 -0.588932 8 1 0 -2.424491 -0.283192 -0.210179 9 1 0 -1.501849 1.100428 -0.859470 10 1 0 -1.203413 -0.514715 -1.491211 11 8 0 -0.597600 -0.651170 1.552191 12 1 0 2.809414 0.297347 0.049107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367909 0.000000 3 C 2.428174 1.386830 0.000000 4 C 3.007648 2.452226 1.324791 0.000000 5 H 4.072110 3.380584 2.058518 1.082315 0.000000 6 H 2.864939 2.811701 2.122144 1.076789 1.859838 7 C 1.504819 2.348916 3.686543 4.464342 5.512142 8 H 2.127869 3.279304 4.526010 5.104485 6.179624 9 H 2.139734 2.604269 3.943095 4.794275 5.809541 10 H 2.139962 2.616935 3.940330 4.891328 5.873928 11 O 1.199686 2.275645 2.824052 2.862806 3.912222 12 H 3.280801 2.006489 1.082123 2.112629 2.400271 6 7 8 9 10 6 H 0.000000 7 C 4.351510 0.000000 8 H 4.783404 1.086834 0.000000 9 H 4.754300 1.091597 1.785288 0.000000 10 H 4.944058 1.091621 1.784846 1.759786 0.000000 11 O 2.324463 2.410490 2.564934 3.114783 3.106112 12 H 3.088906 4.323946 5.272382 4.478554 4.374335 11 12 11 O 0.000000 12 H 3.842746 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5630455 2.6133272 2.0383572 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1520601328 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.69D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000602 0.000215 -0.000506 Rot= 1.000000 -0.000426 0.000003 -0.000333 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.568969917 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109400 0.000595136 0.000269002 2 8 0.000191345 -0.001360995 -0.000455776 3 6 -0.000080106 0.001488248 0.000308226 4 6 0.000016438 -0.000725621 -0.000123423 5 1 -0.000006919 0.000001212 0.000010622 6 1 -0.000002234 -0.000001782 0.000005764 7 6 0.000014042 -0.000003531 -0.000014285 8 1 -0.000005605 -0.000000109 0.000004956 9 1 -0.000006784 -0.000000849 0.000003889 10 1 -0.000005530 -0.000000371 0.000003534 11 8 -0.000001890 0.000006833 -0.000007568 12 1 -0.000003356 0.000001830 -0.000004942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488248 RMS 0.000387098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914870 RMS 0.000178501 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 58 out of 61 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 DE= -5.06D-07 DEPred=-4.98D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.63D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00033 0.01342 0.02415 0.03168 0.04135 Eigenvalues --- 0.04939 0.06360 0.07178 0.10566 0.11609 Eigenvalues --- 0.13660 0.14078 0.15752 0.16405 0.19056 Eigenvalues --- 0.21825 0.26162 0.31598 0.32879 0.34336 Eigenvalues --- 0.34597 0.34827 0.35247 0.35805 0.36008 Eigenvalues --- 0.37486 0.55450 0.63622 0.971651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.16685579D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.65464 0.34536 Iteration 1 RMS(Cart)= 0.00059658 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58497 0.00000 -0.00003 0.00005 0.00002 2.58499 R2 2.84370 0.00000 -0.00002 0.00002 0.00001 2.84370 R3 2.26708 -0.00001 0.00005 -0.00006 -0.00001 2.26707 R4 2.62073 -0.00001 0.00018 -0.00020 -0.00002 2.62071 R5 2.50349 -0.00001 0.00000 -0.00001 -0.00001 2.50348 R6 2.04492 0.00000 -0.00004 0.00004 0.00000 2.04492 R7 2.04528 -0.00000 0.00004 -0.00005 -0.00001 2.04527 R8 2.03484 0.00001 -0.00004 0.00006 0.00002 2.03485 R9 2.05382 0.00001 -0.00003 0.00005 0.00002 2.05384 R10 2.06282 -0.00000 0.00000 0.00001 0.00001 2.06283 R11 2.06286 -0.00000 0.00002 -0.00005 -0.00003 2.06284 A1 1.91307 0.00001 -0.00008 0.00013 0.00005 1.91311 A2 2.17631 -0.00000 -0.00001 0.00001 0.00000 2.17631 A3 2.19381 -0.00001 0.00009 -0.00013 -0.00005 2.19376 A4 2.15784 -0.00001 0.00007 -0.00010 -0.00003 2.15780 A5 2.25941 -0.00000 0.00018 -0.00019 -0.00001 2.25940 A6 1.88643 -0.00001 -0.00030 0.00026 -0.00004 1.88639 A7 2.13663 0.00002 0.00009 -0.00004 0.00006 2.13668 A8 2.04561 0.00001 -0.00022 0.00034 0.00012 2.04573 A9 2.16148 -0.00000 0.00019 -0.00023 -0.00004 2.16145 A10 2.07601 -0.00001 0.00003 -0.00011 -0.00008 2.07593 A11 1.90798 -0.00001 0.00021 -0.00027 -0.00007 1.90791 A12 1.91946 0.00000 -0.00015 0.00009 -0.00005 1.91941 A13 1.91975 0.00001 -0.00007 0.00023 0.00015 1.91990 A14 1.92117 -0.00000 0.00005 -0.00018 -0.00014 1.92104 A15 1.92044 -0.00000 0.00005 0.00002 0.00007 1.92050 A16 1.87490 0.00000 -0.00009 0.00013 0.00005 1.87495 D1 -3.11558 0.00001 0.00037 -0.00020 0.00017 -3.11542 D2 0.02420 0.00001 0.00052 -0.00026 0.00026 0.02446 D3 -3.12768 0.00000 -0.00095 -0.00025 -0.00120 -3.12888 D4 -1.01650 -0.00001 -0.00086 -0.00059 -0.00145 -1.01795 D5 1.04506 0.00000 -0.00109 -0.00024 -0.00133 1.04373 D6 0.01575 0.00000 -0.00111 -0.00019 -0.00130 0.01445 D7 2.12693 -0.00000 -0.00101 -0.00053 -0.00154 2.12538 D8 -2.09469 0.00000 -0.00125 -0.00018 -0.00143 -2.09612 D9 -0.31416 0.00091 -0.00000 0.00000 0.00000 -0.31416 D10 2.86792 0.00051 0.00080 -0.00072 0.00008 2.86799 D11 -3.10870 -0.00022 0.00035 -0.00028 0.00007 -3.10863 D12 0.04712 -0.00022 0.00044 -0.00037 0.00007 0.04719 D13 -0.01270 0.00023 -0.00055 0.00054 -0.00001 -0.01272 D14 -3.14006 0.00023 -0.00047 0.00045 -0.00002 -3.14008 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001766 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-7.795508D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3679 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5048 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3868 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3248 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0823 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6107 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.6934 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.6958 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.6349 -DE/DX = 0.0 ! ! A5 A(2,3,4) 129.4549 -DE/DX = 0.0 ! ! A6 A(2,3,12) 108.0846 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.4197 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.2047 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.8439 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.9465 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3192 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9769 -DE/DX = 0.0 ! ! A13 A(1,7,10) 109.9936 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0752 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0329 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4239 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.5097 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 1.3864 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.2027 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.2414 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.8777 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.9025 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.8638 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.0171 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -18.0 -DE/DX = 0.0009 ! ! D10 D(1,2,3,12) 164.3195 -DE/DX = 0.0005 ! ! D11 D(2,3,4,5) -178.1156 -DE/DX = -0.0002 ! ! D12 D(2,3,4,6) 2.7 -DE/DX = -0.0002 ! ! D13 D(12,3,4,5) -0.7278 -DE/DX = 0.0002 ! ! D14 D(12,3,4,6) -179.9121 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02926479 RMS(Int)= 0.00980139 Iteration 2 RMS(Cart)= 0.00059225 RMS(Int)= 0.00979411 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00979411 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00979411 Iteration 1 RMS(Cart)= 0.01049196 RMS(Int)= 0.00351317 Iteration 2 RMS(Cart)= 0.00376394 RMS(Int)= 0.00389623 Iteration 3 RMS(Cart)= 0.00135015 RMS(Int)= 0.00419317 Iteration 4 RMS(Cart)= 0.00048429 RMS(Int)= 0.00431536 Iteration 5 RMS(Cart)= 0.00017371 RMS(Int)= 0.00436098 Iteration 6 RMS(Cart)= 0.00006231 RMS(Int)= 0.00437757 Iteration 7 RMS(Cart)= 0.00002235 RMS(Int)= 0.00438354 Iteration 8 RMS(Cart)= 0.00000802 RMS(Int)= 0.00438569 Iteration 9 RMS(Cart)= 0.00000288 RMS(Int)= 0.00438646 Iteration 10 RMS(Cart)= 0.00000103 RMS(Int)= 0.00438674 Iteration 11 RMS(Cart)= 0.00000037 RMS(Int)= 0.00438684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411572 -0.146565 0.476292 2 8 0 0.805680 0.254823 -0.001653 3 6 0 1.980324 0.184012 0.732177 4 6 0 2.152776 -0.049706 2.024801 5 1 0 3.169609 -0.054308 2.395516 6 1 0 1.346766 -0.244827 2.711781 7 6 0 -1.457654 0.034549 -0.590241 8 1 0 -2.424638 -0.273548 -0.201293 9 1 0 -1.495170 1.080049 -0.902072 10 1 0 -1.201478 -0.559824 -1.469338 11 8 0 -0.603763 -0.577670 1.579281 12 1 0 2.808924 0.353015 0.056971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367935 0.000000 3 C 2.428153 1.386834 0.000000 4 C 2.997189 2.452329 1.324855 0.000000 5 H 4.064085 3.380849 2.058613 1.082313 0.000000 6 H 2.845843 2.811610 2.122294 1.076877 1.859859 7 C 1.504853 2.348966 3.686574 4.458783 5.507650 8 H 2.127835 3.279328 4.525972 5.094931 6.171473 9 H 2.139778 2.604931 3.943693 4.811490 5.824175 10 H 2.140142 2.616569 3.940029 4.870343 5.856538 11 O 1.199739 2.275726 2.824048 2.841784 3.895957 12 H 3.285880 2.006505 1.082148 2.113071 2.400999 6 7 8 9 10 6 H 0.000000 7 C 4.341218 0.000000 8 H 4.765535 1.086858 0.000000 9 H 4.784541 1.091658 1.785280 0.000000 10 H 4.906581 1.091658 1.784940 1.759895 0.000000 11 O 2.279892 2.410553 2.564863 3.114442 3.106712 12 H 3.089229 4.327123 5.277258 4.469180 4.387051 11 12 11 O 0.000000 12 H 3.850978 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5641405 2.6260017 2.0397995 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2885843420 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.001849 0.014851 0.006207 Rot= 0.999956 0.007587 -0.000614 0.005446 Ang= 1.07 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569046612 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221259 0.000669941 -0.000298837 2 8 0.000107621 -0.000513254 -0.000173844 3 6 -0.000447459 -0.001564992 -0.000146984 4 6 0.000373795 -0.000290492 0.000741631 5 1 0.000142034 0.000180324 -0.000141168 6 1 0.000336688 0.000421135 -0.000155129 7 6 -0.000020092 0.000095966 0.000003169 8 1 0.000004435 -0.000005408 -0.000004607 9 1 -0.000018467 -0.000044907 0.000000862 10 1 -0.000000273 0.000002217 0.000035330 11 8 -0.000488654 -0.000112050 -0.000011444 12 1 -0.000210889 0.001161521 0.000151021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564992 RMS 0.000421836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369596 RMS 0.000593175 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00033 0.01342 0.02416 0.03169 0.04136 Eigenvalues --- 0.04939 0.06361 0.07178 0.10570 0.11610 Eigenvalues --- 0.13662 0.14075 0.15752 0.16405 0.19054 Eigenvalues --- 0.21824 0.26161 0.31598 0.32870 0.34335 Eigenvalues --- 0.34597 0.34827 0.35247 0.35805 0.36008 Eigenvalues --- 0.37483 0.55458 0.63622 0.971651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.06081372D-04 EMin= 3.29701969D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01163196 RMS(Int)= 0.00013701 Iteration 2 RMS(Cart)= 0.00016504 RMS(Int)= 0.00004658 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004658 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58502 -0.00001 0.00000 -0.00149 -0.00149 2.58353 R2 2.84376 0.00001 0.00000 0.00004 0.00004 2.84380 R3 2.26718 0.00011 0.00000 0.00047 0.00047 2.26765 R4 2.62074 0.00041 0.00000 -0.00052 -0.00052 2.62022 R5 2.50361 0.00049 0.00000 0.00078 0.00078 2.50439 R6 2.04496 -0.00007 0.00000 -0.00010 -0.00010 2.04486 R7 2.04527 0.00008 0.00000 0.00021 0.00021 2.04549 R8 2.03500 -0.00043 0.00000 -0.00085 -0.00085 2.03416 R9 2.05386 -0.00000 0.00000 -0.00017 -0.00017 2.05369 R10 2.06293 -0.00004 0.00000 -0.00012 -0.00012 2.06282 R11 2.06294 -0.00003 0.00000 0.00004 0.00004 2.06298 A1 1.91307 -0.00031 0.00000 -0.00002 -0.00002 1.91305 A2 2.17633 0.00071 0.00000 0.00028 0.00028 2.17661 A3 2.19378 -0.00040 0.00000 -0.00025 -0.00025 2.19353 A4 2.15776 0.00237 0.00000 0.00383 0.00383 2.16159 A5 2.25949 0.00183 0.00000 0.00617 0.00600 2.26549 A6 1.88642 -0.00106 0.00000 -0.00343 -0.00360 1.88282 A7 2.13726 -0.00077 0.00000 -0.00257 -0.00275 2.13452 A8 2.04567 -0.00033 0.00000 -0.00355 -0.00355 2.04212 A9 2.16151 0.00024 0.00000 0.00143 0.00142 2.16294 A10 2.07591 0.00010 0.00000 0.00217 0.00217 2.07808 A11 1.90787 -0.00000 0.00000 0.00037 0.00037 1.90823 A12 1.91942 0.00004 0.00000 0.00019 0.00019 1.91961 A13 1.91992 -0.00003 0.00000 -0.00064 -0.00064 1.91928 A14 1.92105 -0.00001 0.00000 0.00044 0.00044 1.92150 A15 1.92051 -0.00000 0.00000 -0.00012 -0.00012 1.92039 A16 1.87495 0.00000 0.00000 -0.00026 -0.00026 1.87468 D1 -3.11542 -0.00008 0.00000 -0.00861 -0.00861 -3.12403 D2 0.02446 -0.00006 0.00000 -0.00822 -0.00822 0.01624 D3 -3.12888 -0.00000 0.00000 -0.00057 -0.00057 -3.12945 D4 -1.01795 0.00001 0.00000 0.00033 0.00033 -1.01762 D5 1.04374 0.00002 0.00000 -0.00026 -0.00026 1.04349 D6 0.01445 -0.00002 0.00000 -0.00096 -0.00096 0.01349 D7 2.12538 -0.00001 0.00000 -0.00006 -0.00006 2.12532 D8 -2.09611 0.00000 0.00000 -0.00065 -0.00065 -2.09676 D9 -0.20944 0.00005 0.00000 0.00000 -0.00000 -0.20944 D10 2.92655 0.00095 0.00000 0.03451 0.03451 2.96107 D11 -3.13462 0.00064 0.00000 0.01585 0.01584 -3.11878 D12 0.02120 0.00021 0.00000 0.01192 0.01191 0.03311 D13 0.01328 -0.00038 0.00000 -0.02303 -0.02302 -0.00974 D14 -3.11408 -0.00081 0.00000 -0.02696 -0.02695 -3.14104 Item Value Threshold Converged? Maximum Force 0.002370 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.028900 0.001800 NO RMS Displacement 0.011571 0.001200 NO Predicted change in Energy=-5.323286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415606 -0.151936 0.475301 2 8 0 0.804637 0.239530 -0.000984 3 6 0 1.978640 0.171049 0.733575 4 6 0 2.157933 -0.051493 2.027664 5 1 0 3.177181 -0.039478 2.391849 6 1 0 1.357580 -0.248962 2.719865 7 6 0 -1.458890 0.036922 -0.592658 8 1 0 -2.428740 -0.263893 -0.205406 9 1 0 -1.487760 1.082389 -0.905298 10 1 0 -1.205516 -0.559819 -1.470991 11 8 0 -0.612973 -0.580859 1.578498 12 1 0 2.803317 0.366551 0.060807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367146 0.000000 3 C 2.429699 1.386560 0.000000 4 C 3.007162 2.455914 1.325268 0.000000 5 H 4.073564 3.381192 2.056866 1.082425 0.000000 6 H 2.862109 2.819111 2.123080 1.076429 1.860759 7 C 1.504874 2.348336 3.686935 4.467136 5.514188 8 H 2.128052 3.278712 4.527235 5.105809 6.182431 9 H 2.139889 2.604474 3.941113 4.814461 5.821636 10 H 2.139715 2.615453 3.941209 4.879730 5.865179 11 O 1.199988 2.275394 2.827670 2.856553 3.914065 12 H 3.286655 2.003665 1.082096 2.111826 2.395494 6 7 8 9 10 6 H 0.000000 7 C 4.357412 0.000000 8 H 4.784731 1.086768 0.000000 9 H 4.796901 1.091595 1.785432 0.000000 10 H 4.922333 1.091681 1.784813 1.759693 0.000000 11 O 2.301294 2.410632 2.565111 3.114625 3.106595 12 H 3.088624 4.324590 5.276623 4.456358 4.390365 11 12 11 O 0.000000 12 H 3.856424 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5702001 2.6165439 2.0345418 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1554775988 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002433 -0.009924 -0.000419 Rot= 0.999999 0.001053 0.000263 0.001208 Ang= 0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569097059 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110569 0.000379570 0.000334412 2 8 0.000277333 -0.000932834 -0.000284779 3 6 -0.000141918 0.001082806 0.000259631 4 6 0.000083142 -0.000502321 -0.000288729 5 1 -0.000057525 0.000006444 0.000074007 6 1 -0.000038925 -0.000024552 0.000039734 7 6 0.000090171 -0.000021062 -0.000081378 8 1 -0.000032282 -0.000000993 0.000033641 9 1 -0.000038972 -0.000004158 0.000020093 10 1 -0.000033727 0.000003100 0.000015474 11 8 0.000004623 0.000045714 -0.000102598 12 1 -0.000001352 -0.000031714 -0.000019508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082806 RMS 0.000286075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661835 RMS 0.000143824 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.04D-05 DEPred=-5.32D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 4.2437D-01 1.6649D-01 Trust test= 9.48D-01 RLast= 5.55D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.01351 0.02434 0.03170 0.04086 Eigenvalues --- 0.04939 0.06362 0.07179 0.10611 0.11708 Eigenvalues --- 0.13685 0.14074 0.15755 0.16405 0.19057 Eigenvalues --- 0.21806 0.26166 0.31810 0.32886 0.34364 Eigenvalues --- 0.34597 0.34870 0.35255 0.35811 0.36024 Eigenvalues --- 0.37637 0.56083 0.63955 0.972201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.15694066D-07 EMin= 3.29670290D-04 Quartic linear search produced a step of -0.04327. Iteration 1 RMS(Cart)= 0.00270562 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58353 0.00007 0.00006 0.00023 0.00030 2.58383 R2 2.84380 0.00002 -0.00000 0.00003 0.00003 2.84382 R3 2.26765 -0.00011 -0.00002 -0.00013 -0.00015 2.26750 R4 2.62022 -0.00012 0.00002 -0.00019 -0.00017 2.62005 R5 2.50439 -0.00008 -0.00003 -0.00009 -0.00012 2.50427 R6 2.04486 0.00001 0.00000 0.00000 0.00000 2.04487 R7 2.04549 -0.00003 -0.00001 -0.00008 -0.00009 2.04539 R8 2.03416 0.00006 0.00004 0.00010 0.00014 2.03430 R9 2.05369 0.00004 0.00001 0.00012 0.00013 2.05382 R10 2.06282 -0.00001 0.00001 0.00004 0.00005 2.06286 R11 2.06298 -0.00002 -0.00000 -0.00014 -0.00014 2.06283 A1 1.91305 0.00008 0.00000 0.00024 0.00024 1.91329 A2 2.17661 -0.00003 -0.00001 0.00009 0.00008 2.17668 A3 2.19353 -0.00006 0.00001 -0.00033 -0.00032 2.19321 A4 2.16159 -0.00021 -0.00017 -0.00018 -0.00035 2.16124 A5 2.26549 -0.00015 -0.00026 -0.00025 -0.00051 2.26498 A6 1.88282 0.00006 0.00016 -0.00007 0.00010 1.88292 A7 2.13452 0.00010 0.00012 0.00030 0.00042 2.13494 A8 2.04212 0.00011 0.00015 0.00079 0.00094 2.04306 A9 2.16294 -0.00005 -0.00006 -0.00034 -0.00040 2.16253 A10 2.07808 -0.00006 -0.00009 -0.00044 -0.00054 2.07755 A11 1.90823 -0.00005 -0.00002 -0.00045 -0.00046 1.90777 A12 1.91961 0.00002 -0.00001 -0.00013 -0.00013 1.91948 A13 1.91928 0.00004 0.00003 0.00075 0.00077 1.92005 A14 1.92150 -0.00002 -0.00002 -0.00064 -0.00066 1.92083 A15 1.92039 -0.00001 0.00000 0.00025 0.00026 1.92065 A16 1.87468 0.00000 0.00001 0.00024 0.00025 1.87493 D1 -3.12403 0.00002 0.00037 0.00021 0.00058 -3.12345 D2 0.01624 0.00002 0.00036 0.00050 0.00086 0.01709 D3 -3.12945 0.00001 0.00002 -0.00496 -0.00494 -3.13438 D4 -1.01762 -0.00003 -0.00001 -0.00612 -0.00614 -1.02376 D5 1.04349 0.00001 0.00001 -0.00545 -0.00544 1.03804 D6 0.01349 0.00001 0.00004 -0.00526 -0.00522 0.00827 D7 2.12532 -0.00003 0.00000 -0.00642 -0.00642 2.11890 D8 -2.09676 0.00002 0.00003 -0.00575 -0.00573 -2.10249 D9 -0.20944 0.00066 0.00000 0.00000 0.00000 -0.20944 D10 2.96107 0.00036 -0.00149 0.00090 -0.00060 2.96047 D11 -3.11878 -0.00015 -0.00069 0.00099 0.00030 -3.11848 D12 0.03311 -0.00016 -0.00052 0.00039 -0.00012 0.03299 D13 -0.00974 0.00019 0.00100 -0.00003 0.00097 -0.00878 D14 -3.14104 0.00018 0.00117 -0.00062 0.00054 -3.14049 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.007807 0.001800 NO RMS Displacement 0.002706 0.001200 NO Predicted change in Energy=-3.608458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415134 -0.151106 0.475362 2 8 0 0.805404 0.239094 -0.001658 3 6 0 1.979232 0.170252 0.732976 4 6 0 2.157595 -0.051385 2.027282 5 1 0 3.176248 -0.039930 2.393001 6 1 0 1.356324 -0.247414 2.718946 7 6 0 -1.458691 0.036654 -0.592542 8 1 0 -2.427575 -0.268024 -0.205701 9 1 0 -1.491411 1.082927 -0.902184 10 1 0 -1.203679 -0.556861 -1.472492 11 8 0 -0.612732 -0.578086 1.579187 12 1 0 2.804222 0.363878 0.060045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367303 0.000000 3 C 2.429531 1.386470 0.000000 4 C 3.006216 2.455483 1.325204 0.000000 5 H 4.072803 3.381294 2.057354 1.082375 0.000000 6 H 2.860246 2.818136 2.122860 1.076504 1.860488 7 C 1.504887 2.348670 3.687026 4.466403 5.513800 8 H 2.127778 3.278866 4.526936 5.104599 6.181272 9 H 2.139823 2.607367 3.943613 4.814943 5.822894 10 H 2.140228 2.614061 3.940014 4.878738 5.864556 11 O 1.199911 2.275514 2.827430 2.855331 3.912580 12 H 3.286632 2.003659 1.082098 2.112011 2.396695 6 7 8 9 10 6 H 0.000000 7 C 4.355567 0.000000 8 H 4.782456 1.086836 0.000000 9 H 4.794996 1.091621 1.785094 0.000000 10 H 4.921131 1.091605 1.784967 1.759814 0.000000 11 O 2.299039 2.410385 2.564297 3.112594 3.108441 12 H 3.088663 4.324971 5.276517 4.460424 4.388588 11 12 11 O 0.000000 12 H 3.856250 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5701571 2.6172863 2.0349578 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1676512709 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.47D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000462 -0.000059 -0.000204 Rot= 1.000000 0.000437 -0.000029 0.000289 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569097409 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063293 0.000429824 0.000164787 2 8 0.000127664 -0.000987511 -0.000292931 3 6 -0.000098181 0.001069103 0.000241668 4 6 0.000031844 -0.000504216 -0.000110828 5 1 -0.000000213 -0.000002634 0.000005894 6 1 0.000007187 -0.000001229 0.000005747 7 6 0.000010806 0.000004297 -0.000019849 8 1 -0.000004136 -0.000000241 0.000004582 9 1 -0.000005703 -0.000000585 0.000003642 10 1 -0.000005221 -0.000002671 0.000005967 11 8 -0.000008175 0.000000443 -0.000008350 12 1 0.000007420 -0.000004581 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069103 RMS 0.000277527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640351 RMS 0.000125166 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 59 out of 61 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 DE= -3.50D-07 DEPred=-3.61D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.41D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00034 0.01355 0.02395 0.03168 0.04128 Eigenvalues --- 0.04943 0.06182 0.07179 0.10768 0.11264 Eigenvalues --- 0.13546 0.14076 0.15714 0.16407 0.19048 Eigenvalues --- 0.21792 0.26170 0.32091 0.32843 0.34387 Eigenvalues --- 0.34597 0.35044 0.35236 0.35841 0.36075 Eigenvalues --- 0.37937 0.58000 0.64377 0.970281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.03918797D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78908 0.21092 Iteration 1 RMS(Cart)= 0.00054842 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58383 -0.00000 -0.00006 0.00004 -0.00003 2.58380 R2 2.84382 0.00001 -0.00001 0.00004 0.00003 2.84386 R3 2.26750 -0.00001 0.00003 -0.00004 -0.00001 2.26749 R4 2.62005 0.00000 0.00004 -0.00006 -0.00003 2.62002 R5 2.50427 -0.00001 0.00003 -0.00004 -0.00001 2.50426 R6 2.04487 0.00000 -0.00000 0.00002 0.00002 2.04488 R7 2.04539 0.00000 0.00002 -0.00002 0.00000 2.04540 R8 2.03430 -0.00000 -0.00003 0.00004 0.00001 2.03430 R9 2.05382 0.00001 -0.00003 0.00004 0.00002 2.05384 R10 2.06286 -0.00000 -0.00001 -0.00001 -0.00002 2.06285 R11 2.06283 -0.00000 0.00003 -0.00003 -0.00000 2.06283 A1 1.91329 -0.00000 -0.00005 0.00006 0.00001 1.91330 A2 2.17668 0.00001 -0.00002 0.00004 0.00003 2.17671 A3 2.19321 -0.00001 0.00007 -0.00011 -0.00004 2.19317 A4 2.16124 0.00004 0.00007 0.00001 0.00008 2.16132 A5 2.26498 0.00002 0.00011 -0.00007 0.00004 2.26502 A6 1.88292 -0.00001 -0.00002 0.00006 0.00003 1.88295 A7 2.13494 -0.00001 -0.00009 0.00002 -0.00007 2.13487 A8 2.04306 0.00000 -0.00020 0.00023 0.00003 2.04309 A9 2.16253 0.00001 0.00009 -0.00003 0.00005 2.16258 A10 2.07755 -0.00001 0.00011 -0.00019 -0.00008 2.07747 A11 1.90777 -0.00001 0.00010 -0.00017 -0.00007 1.90770 A12 1.91948 0.00000 0.00003 0.00008 0.00011 1.91958 A13 1.92005 0.00000 -0.00016 0.00013 -0.00004 1.92002 A14 1.92083 -0.00000 0.00014 -0.00012 0.00002 1.92085 A15 1.92065 -0.00000 -0.00005 -0.00003 -0.00009 1.92056 A16 1.87493 0.00000 -0.00005 0.00012 0.00007 1.87500 D1 -3.12345 -0.00000 -0.00012 0.00020 0.00007 -3.12338 D2 0.01709 -0.00000 -0.00018 0.00018 0.00000 0.01710 D3 -3.13438 0.00000 0.00104 0.00010 0.00114 -3.13324 D4 -1.02376 -0.00000 0.00129 -0.00011 0.00118 -1.02257 D5 1.03804 0.00000 0.00115 0.00016 0.00131 1.03935 D6 0.00827 0.00000 0.00110 0.00011 0.00121 0.00948 D7 2.11890 -0.00000 0.00135 -0.00010 0.00125 2.12015 D8 -2.10249 0.00000 0.00121 0.00018 0.00138 -2.10110 D9 -0.20944 0.00064 -0.00000 0.00000 0.00000 -0.20944 D10 2.96047 0.00035 0.00013 -0.00030 -0.00017 2.96030 D11 -3.11848 -0.00016 -0.00006 -0.00004 -0.00010 -3.11858 D12 0.03299 -0.00016 0.00003 -0.00007 -0.00005 0.03295 D13 -0.00878 0.00016 -0.00020 0.00030 0.00009 -0.00868 D14 -3.14049 0.00016 -0.00011 0.00027 0.00015 -3.14034 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-7.756793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3673 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5049 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1999 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3865 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3252 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0824 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0765 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6233 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.7147 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.6619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.8299 -DE/DX = 0.0 ! ! A5 A(2,3,4) 129.774 -DE/DX = 0.0 ! ! A6 A(2,3,12) 107.8833 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.3229 -DE/DX = 0.0 ! ! A8 A(3,4,5) 117.0589 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.904 -DE/DX = 0.0 ! ! A10 A(5,4,6) 119.0347 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.3071 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9778 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0109 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0555 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0449 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4258 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.9604 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.9794 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.5869 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.6569 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.4755 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.474 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.4039 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.4636 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -12.0 -DE/DX = 0.0006 ! ! D10 D(1,2,3,12) 169.6225 -DE/DX = 0.0004 ! ! D11 D(2,3,4,5) -178.6755 -DE/DX = -0.0002 ! ! D12 D(2,3,4,6) 1.8902 -DE/DX = -0.0002 ! ! D13 D(12,3,4,5) -0.5028 -DE/DX = 0.0002 ! ! D14 D(12,3,4,6) -179.9371 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02916715 RMS(Int)= 0.00980113 Iteration 2 RMS(Cart)= 0.00059408 RMS(Int)= 0.00979389 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00979389 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00979389 Iteration 1 RMS(Cart)= 0.01045804 RMS(Int)= 0.00351247 Iteration 2 RMS(Cart)= 0.00375133 RMS(Int)= 0.00389540 Iteration 3 RMS(Cart)= 0.00134533 RMS(Int)= 0.00419217 Iteration 4 RMS(Cart)= 0.00048244 RMS(Int)= 0.00431426 Iteration 5 RMS(Cart)= 0.00017300 RMS(Int)= 0.00435983 Iteration 6 RMS(Cart)= 0.00006204 RMS(Int)= 0.00437639 Iteration 7 RMS(Cart)= 0.00002225 RMS(Int)= 0.00438236 Iteration 8 RMS(Cart)= 0.00000798 RMS(Int)= 0.00438450 Iteration 9 RMS(Cart)= 0.00000286 RMS(Int)= 0.00438527 Iteration 10 RMS(Cart)= 0.00000103 RMS(Int)= 0.00438555 Iteration 11 RMS(Cart)= 0.00000037 RMS(Int)= 0.00438565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417767 -0.122784 0.483827 2 8 0 0.806115 0.242877 -0.003951 3 6 0 1.977236 0.197707 0.736814 4 6 0 2.158560 -0.078235 2.020288 5 1 0 3.175822 -0.057323 2.389459 6 1 0 1.361200 -0.326304 2.699787 7 6 0 -1.456936 0.027467 -0.594312 8 1 0 -2.428646 -0.256333 -0.198714 9 1 0 -1.483070 1.060624 -0.945931 10 1 0 -1.202428 -0.602423 -1.448817 11 8 0 -0.621001 -0.505175 1.602927 12 1 0 2.800717 0.419902 0.070845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.367305 0.000000 3 C 2.429559 1.386469 0.000000 4 C 3.000026 2.455558 1.325266 0.000000 5 H 4.068119 3.381426 2.057397 1.082380 0.000000 6 H 2.848968 2.818206 2.123052 1.076587 1.860512 7 C 1.504936 2.348686 3.687060 4.463084 5.511127 8 H 2.127753 3.278845 4.526937 5.098838 6.176431 9 H 2.139984 2.606992 3.943345 4.832900 5.837800 10 H 2.140295 2.614654 3.940490 4.858571 5.847954 11 O 1.199963 2.275588 2.827548 2.842961 3.903212 12 H 3.289939 2.003838 1.082130 2.112069 2.396752 6 7 8 9 10 6 H 0.000000 7 C 4.349498 0.000000 8 H 4.771702 1.086859 0.000000 9 H 4.827494 1.091665 1.785168 0.000000 10 H 4.884603 1.091656 1.784978 1.759937 0.000000 11 O 2.272491 2.410468 2.564257 3.113128 3.108160 12 H 3.088749 4.327129 5.279791 4.449178 4.402237 11 12 11 O 0.000000 12 H 3.861502 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5701996 2.6247759 2.0357596 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2463459044 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.29D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.002825 0.014986 0.006247 Rot= 0.999958 0.007349 -0.000484 0.005365 Ang= 1.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569135782 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152603 0.000384100 -0.000202946 2 8 0.000029770 -0.000066949 -0.000012753 3 6 -0.000124174 -0.001956306 -0.000317354 4 6 0.000214543 -0.000098600 0.000481126 5 1 0.000083209 0.000139491 -0.000080097 6 1 0.000192184 0.000435003 -0.000065890 7 6 -0.000018742 0.000114175 0.000009851 8 1 0.000005427 -0.000007247 -0.000006706 9 1 -0.000017610 -0.000046064 -0.000001028 10 1 0.000004967 0.000002071 0.000037342 11 8 -0.000299594 -0.000050632 -0.000032597 12 1 -0.000222584 0.001150958 0.000191052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956306 RMS 0.000416098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001473993 RMS 0.000411110 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00034 0.01355 0.02396 0.03168 0.04128 Eigenvalues --- 0.04943 0.06181 0.07180 0.10771 0.11265 Eigenvalues --- 0.13547 0.14073 0.15714 0.16407 0.19045 Eigenvalues --- 0.21791 0.26169 0.32088 0.32838 0.34387 Eigenvalues --- 0.34597 0.35044 0.35236 0.35841 0.36075 Eigenvalues --- 0.37935 0.58009 0.64378 0.970281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.62830275D-05 EMin= 3.43777095D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00913629 RMS(Int)= 0.00011713 Iteration 2 RMS(Cart)= 0.00014430 RMS(Int)= 0.00004583 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004583 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58383 -0.00002 0.00000 -0.00087 -0.00087 2.58296 R2 2.84392 -0.00000 0.00000 -0.00014 -0.00014 2.84378 R3 2.26760 0.00004 0.00000 0.00033 0.00033 2.26793 R4 2.62005 0.00024 0.00000 -0.00020 -0.00020 2.61985 R5 2.50439 0.00029 0.00000 0.00050 0.00050 2.50489 R6 2.04493 -0.00005 0.00000 -0.00015 -0.00015 2.04478 R7 2.04540 0.00005 0.00000 0.00009 0.00009 2.04549 R8 2.03445 -0.00028 0.00000 -0.00055 -0.00055 2.03390 R9 2.05387 -0.00001 0.00000 -0.00014 -0.00014 2.05373 R10 2.06295 -0.00004 0.00000 -0.00003 -0.00003 2.06291 R11 2.06293 -0.00003 0.00000 -0.00004 -0.00004 2.06289 A1 1.91326 -0.00018 0.00000 0.00017 0.00017 1.91342 A2 2.17673 0.00043 0.00000 -0.00006 -0.00006 2.17666 A3 2.19320 -0.00025 0.00000 -0.00010 -0.00010 2.19310 A4 2.16128 0.00147 0.00000 0.00169 0.00169 2.16297 A5 2.26502 0.00116 0.00000 0.00378 0.00361 2.26863 A6 1.88314 -0.00070 0.00000 -0.00260 -0.00277 1.88037 A7 2.13489 -0.00044 0.00000 -0.00064 -0.00081 2.13408 A8 2.04304 -0.00021 0.00000 -0.00194 -0.00194 2.04110 A9 2.16265 0.00014 0.00000 0.00047 0.00047 2.16312 A10 2.07746 0.00007 0.00000 0.00151 0.00150 2.07896 A11 1.90765 0.00000 0.00000 0.00044 0.00044 1.90810 A12 1.91959 0.00005 0.00000 -0.00024 -0.00024 1.91935 A13 1.92003 -0.00004 0.00000 -0.00014 -0.00014 1.91990 A14 1.92086 -0.00001 0.00000 -0.00004 -0.00004 1.92082 A15 1.92057 0.00000 0.00000 0.00030 0.00030 1.92086 A16 1.87500 0.00000 0.00000 -0.00034 -0.00034 1.87467 D1 -3.12337 -0.00008 0.00000 -0.00855 -0.00855 -3.13192 D2 0.01710 -0.00005 0.00000 -0.00774 -0.00774 0.00936 D3 -3.13324 -0.00000 0.00000 -0.00699 -0.00699 -3.14024 D4 -1.02258 0.00002 0.00000 -0.00691 -0.00691 -1.02949 D5 1.03937 0.00002 0.00000 -0.00756 -0.00756 1.03181 D6 0.00948 -0.00003 0.00000 -0.00781 -0.00781 0.00167 D7 2.12015 -0.00001 0.00000 -0.00773 -0.00773 2.11241 D8 -2.10109 -0.00000 0.00000 -0.00837 -0.00837 -2.10947 D9 -0.10472 -0.00015 0.00000 0.00000 0.00000 -0.10472 D10 3.01885 0.00082 0.00000 0.03426 0.03426 3.05310 D11 3.13861 0.00065 0.00000 0.01530 0.01530 -3.12928 D12 0.00695 0.00022 0.00000 0.01039 0.01039 0.01734 D13 0.01731 -0.00045 0.00000 -0.02328 -0.02328 -0.00597 D14 -3.11434 -0.00087 0.00000 -0.02819 -0.02819 3.14065 Item Value Threshold Converged? Maximum Force 0.001474 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.029723 0.001800 NO RMS Displacement 0.009099 0.001200 NO Predicted change in Energy=-4.330611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419532 -0.127260 0.482704 2 8 0 0.806851 0.227148 -0.005810 3 6 0 1.977307 0.183707 0.735910 4 6 0 2.161466 -0.079901 2.021844 5 1 0 3.179111 -0.044449 2.388984 6 1 0 1.366779 -0.326832 2.704418 7 6 0 -1.457736 0.029477 -0.595340 8 1 0 -2.430655 -0.252174 -0.201383 9 1 0 -1.480114 1.063748 -0.943872 10 1 0 -1.204533 -0.598378 -1.451702 11 8 0 -0.625821 -0.505093 1.602980 12 1 0 2.796680 0.430007 0.073489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366845 0.000000 3 C 2.430154 1.386363 0.000000 4 C 3.005452 2.457771 1.325530 0.000000 5 H 4.073204 3.381778 2.056463 1.082429 0.000000 6 H 2.857752 2.822366 2.123303 1.076294 1.861126 7 C 1.504864 2.348398 3.687212 4.467688 5.514708 8 H 2.127955 3.278634 4.527542 5.104898 6.182445 9 H 2.139733 2.609611 3.943336 4.833684 5.834759 10 H 2.140118 2.611084 3.939722 4.864595 5.854403 11 O 1.200138 2.275288 2.828875 2.850474 3.912481 12 H 3.289684 2.001714 1.082053 2.111774 2.394343 6 7 8 9 10 6 H 0.000000 7 C 4.358124 0.000000 8 H 4.782233 1.086785 0.000000 9 H 4.832032 1.091647 1.785069 0.000000 10 H 4.894764 1.091636 1.785085 1.759688 0.000000 11 O 2.283724 2.410490 2.564589 3.110874 3.110416 12 H 3.088561 4.325253 5.278822 4.441578 4.403804 11 12 11 O 0.000000 12 H 3.863583 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5747789 2.6197778 2.0330500 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1791035256 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.31D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000685 -0.010117 -0.001154 Rot= 0.999998 0.001553 0.000078 0.001476 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569176673 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034144 0.000183545 0.000234429 2 8 0.000115128 -0.000565283 -0.000072818 3 6 -0.000125850 0.000695506 0.000154158 4 6 0.000047262 -0.000246514 -0.000222544 5 1 -0.000018566 -0.000006099 0.000035027 6 1 0.000014831 -0.000025349 0.000027212 7 6 0.000065623 0.000016037 -0.000101569 8 1 -0.000019487 -0.000002815 0.000032441 9 1 -0.000030780 -0.000001930 0.000015308 10 1 -0.000028471 -0.000004147 0.000022961 11 8 -0.000050351 0.000024475 -0.000132621 12 1 0.000064804 -0.000067427 0.000008017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695506 RMS 0.000176019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352714 RMS 0.000083881 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.09D-05 DEPred=-4.33D-05 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 4.2437D-01 1.7395D-01 Trust test= 9.44D-01 RLast= 5.80D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.01350 0.02521 0.03170 0.04176 Eigenvalues --- 0.04944 0.06186 0.07177 0.10764 0.11304 Eigenvalues --- 0.13560 0.14079 0.15719 0.16406 0.19062 Eigenvalues --- 0.21837 0.26168 0.31961 0.32886 0.34383 Eigenvalues --- 0.34597 0.35031 0.35236 0.35840 0.36075 Eigenvalues --- 0.37876 0.57310 0.64359 0.970691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.97848890D-07 EMin= 3.44312816D-04 Quartic linear search produced a step of -0.04805. Iteration 1 RMS(Cart)= 0.00101758 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000207 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58296 0.00006 0.00004 0.00007 0.00011 2.58308 R2 2.84378 0.00003 0.00001 0.00015 0.00016 2.84394 R3 2.26793 -0.00012 -0.00002 -0.00016 -0.00018 2.26775 R4 2.61985 -0.00002 0.00001 -0.00028 -0.00027 2.61958 R5 2.50489 -0.00009 -0.00002 -0.00011 -0.00014 2.50475 R6 2.04478 0.00003 0.00001 0.00008 0.00009 2.04487 R7 2.04549 -0.00001 -0.00000 -0.00003 -0.00003 2.04546 R8 2.03390 0.00001 0.00003 0.00005 0.00007 2.03397 R9 2.05373 0.00003 0.00001 0.00010 0.00010 2.05383 R10 2.06291 -0.00001 0.00000 -0.00005 -0.00005 2.06286 R11 2.06289 -0.00002 0.00000 -0.00006 -0.00006 2.06283 A1 1.91342 -0.00001 -0.00001 0.00001 -0.00000 1.91342 A2 2.17666 0.00009 0.00000 0.00028 0.00028 2.17694 A3 2.19310 -0.00008 0.00000 -0.00028 -0.00028 2.19282 A4 2.16297 0.00016 -0.00008 0.00058 0.00050 2.16347 A5 2.26863 -0.00000 -0.00017 -0.00003 -0.00019 2.26844 A6 1.88037 0.00006 0.00013 0.00042 0.00056 1.88093 A7 2.13408 -0.00005 0.00004 -0.00040 -0.00035 2.13373 A8 2.04110 0.00003 0.00009 0.00030 0.00039 2.04149 A9 2.16312 0.00002 -0.00002 0.00006 0.00004 2.16316 A10 2.07896 -0.00005 -0.00007 -0.00036 -0.00043 2.07853 A11 1.90810 -0.00005 -0.00002 -0.00049 -0.00051 1.90758 A12 1.91935 0.00003 0.00001 0.00035 0.00036 1.91972 A13 1.91990 0.00003 0.00001 0.00014 0.00015 1.92004 A14 1.92082 -0.00001 0.00000 -0.00011 -0.00011 1.92071 A15 1.92086 -0.00000 -0.00001 -0.00019 -0.00020 1.92066 A16 1.87467 0.00001 0.00002 0.00032 0.00034 1.87500 D1 -3.13192 -0.00001 0.00041 -0.00059 -0.00018 -3.13210 D2 0.00936 -0.00001 0.00037 -0.00072 -0.00035 0.00901 D3 -3.14024 0.00001 0.00034 0.00194 0.00228 -3.13796 D4 -1.02949 -0.00002 0.00033 0.00171 0.00204 -1.02745 D5 1.03181 0.00002 0.00036 0.00240 0.00276 1.03457 D6 0.00167 0.00001 0.00038 0.00207 0.00245 0.00412 D7 2.11241 -0.00002 0.00037 0.00184 0.00222 2.11463 D8 -2.10947 0.00002 0.00040 0.00253 0.00294 -2.10653 D9 -0.10472 0.00035 -0.00000 0.00000 -0.00000 -0.10472 D10 3.05310 0.00015 -0.00165 -0.00017 -0.00182 3.05128 D11 -3.12928 -0.00011 -0.00074 0.00019 -0.00054 -3.12982 D12 0.01734 -0.00010 -0.00050 0.00003 -0.00046 0.01688 D13 -0.00597 0.00012 0.00112 0.00039 0.00151 -0.00445 D14 3.14065 0.00013 0.00135 0.00024 0.00159 -3.14094 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002991 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-3.016187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419593 -0.127614 0.482673 2 8 0 0.806787 0.227786 -0.005297 3 6 0 1.977308 0.184659 0.736070 4 6 0 2.161657 -0.079653 2.021757 5 1 0 3.179198 -0.044415 2.389159 6 1 0 1.367096 -0.327131 2.704341 7 6 0 -1.457697 0.029604 -0.595515 8 1 0 -2.430755 -0.250746 -0.200822 9 1 0 -1.479315 1.063592 -0.944854 10 1 0 -1.205658 -0.599456 -1.451295 11 8 0 -0.626232 -0.506676 1.602368 12 1 0 2.797007 0.430051 0.073638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366905 0.000000 3 C 2.430403 1.386219 0.000000 4 C 3.005650 2.457466 1.325458 0.000000 5 H 4.073440 3.381693 2.056629 1.082412 0.000000 6 H 2.857950 2.822059 2.123295 1.076333 1.860909 7 C 1.504948 2.348515 3.687333 4.467861 5.514940 8 H 2.127699 3.278552 4.527512 5.104839 6.182407 9 H 2.140050 2.609137 3.942875 4.833680 5.834815 10 H 2.140273 2.612504 3.940898 4.865296 5.855265 11 O 1.200043 2.275425 2.829635 2.851414 3.913314 12 H 3.290109 2.002029 1.082100 2.111549 2.394333 6 7 8 9 10 6 H 0.000000 7 C 4.358414 0.000000 8 H 4.782205 1.086840 0.000000 9 H 4.832472 1.091620 1.785023 0.000000 10 H 4.895155 1.091604 1.784977 1.759858 0.000000 11 O 2.284719 2.410315 2.563844 3.111563 3.109534 12 H 3.088458 4.325579 5.279045 4.441354 4.405297 11 12 11 O 0.000000 12 H 3.864329 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5744926 2.6193330 2.0327872 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1733335824 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.31D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.000057 0.000353 -0.000055 Rot= 1.000000 -0.000279 0.000030 -0.000205 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569176974 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032192 0.000231252 0.000072586 2 8 0.000069351 -0.000510703 -0.000155597 3 6 -0.000049327 0.000540728 0.000149870 4 6 0.000013984 -0.000257564 -0.000079891 5 1 0.000000815 -0.000000037 0.000007626 6 1 0.000004230 -0.000000701 0.000006794 7 6 0.000007156 0.000006972 -0.000010467 8 1 -0.000003484 -0.000001201 0.000001114 9 1 -0.000002621 -0.000002506 0.000003501 10 1 -0.000002567 -0.000003199 0.000003085 11 8 -0.000000011 -0.000002991 0.000005328 12 1 -0.000005335 -0.000000050 -0.000003950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540728 RMS 0.000143401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330012 RMS 0.000064488 Search for a local minimum. Step number 3 out of a maximum of 51 on scan point 60 out of 61 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 DE= -3.01D-07 DEPred=-3.02D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 6.88D-03 DXMaxT set to 2.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00034 0.01346 0.02521 0.03170 0.04190 Eigenvalues --- 0.04950 0.06087 0.07171 0.10776 0.11014 Eigenvalues --- 0.13786 0.14165 0.15722 0.16401 0.19070 Eigenvalues --- 0.21929 0.26171 0.32130 0.32925 0.34394 Eigenvalues --- 0.34602 0.35028 0.35236 0.35836 0.36075 Eigenvalues --- 0.37908 0.57731 0.64331 0.972331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.02519291D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00485 -0.00485 Iteration 1 RMS(Cart)= 0.00006109 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58308 -0.00000 0.00000 -0.00002 -0.00002 2.58306 R2 2.84394 0.00000 0.00000 0.00002 0.00002 2.84396 R3 2.26775 0.00001 -0.00000 0.00001 0.00001 2.26776 R4 2.61958 0.00000 -0.00000 0.00003 0.00003 2.61960 R5 2.50475 -0.00001 -0.00000 -0.00002 -0.00002 2.50473 R6 2.04487 -0.00000 0.00000 -0.00001 -0.00001 2.04487 R7 2.04546 0.00000 -0.00000 0.00001 0.00001 2.04547 R8 2.03397 0.00000 0.00000 0.00000 0.00000 2.03398 R9 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R10 2.06286 -0.00000 -0.00000 -0.00001 -0.00001 2.06285 R11 2.06283 -0.00000 -0.00000 -0.00000 -0.00001 2.06283 A1 1.91342 0.00000 -0.00000 0.00001 0.00001 1.91343 A2 2.17694 -0.00000 0.00000 0.00000 0.00000 2.17695 A3 2.19282 0.00000 -0.00000 -0.00001 -0.00001 2.19281 A4 2.16347 -0.00001 0.00000 -0.00003 -0.00003 2.16344 A5 2.26844 -0.00000 -0.00000 -0.00002 -0.00002 2.26841 A6 1.88093 -0.00000 0.00000 -0.00004 -0.00004 1.88089 A7 2.13373 0.00001 -0.00000 0.00006 0.00006 2.13379 A8 2.04149 0.00000 0.00000 0.00004 0.00004 2.04153 A9 2.16316 0.00001 0.00000 0.00005 0.00005 2.16321 A10 2.07853 -0.00001 -0.00000 -0.00009 -0.00009 2.07844 A11 1.90758 -0.00000 -0.00000 -0.00002 -0.00002 1.90756 A12 1.91972 0.00000 0.00000 0.00001 0.00002 1.91973 A13 1.92004 0.00000 0.00000 0.00000 0.00000 1.92005 A14 1.92071 -0.00000 -0.00000 -0.00002 -0.00002 1.92069 A15 1.92066 -0.00000 -0.00000 -0.00002 -0.00002 1.92064 A16 1.87500 0.00000 0.00000 0.00004 0.00005 1.87505 D1 -3.13210 -0.00000 -0.00000 -0.00006 -0.00006 -3.13216 D2 0.00901 -0.00000 -0.00000 -0.00009 -0.00009 0.00892 D3 -3.13796 -0.00000 0.00001 -0.00002 -0.00001 -3.13797 D4 -1.02745 -0.00000 0.00001 -0.00005 -0.00004 -1.02749 D5 1.03457 0.00000 0.00001 0.00002 0.00003 1.03461 D6 0.00412 0.00000 0.00001 0.00001 0.00002 0.00414 D7 2.11463 -0.00000 0.00001 -0.00002 -0.00001 2.11463 D8 -2.10653 0.00000 0.00001 0.00005 0.00006 -2.10647 D9 -0.10472 0.00033 -0.00000 0.00000 -0.00000 -0.10472 D10 3.05128 0.00019 -0.00001 0.00003 0.00002 3.05131 D11 -3.12982 -0.00008 -0.00000 0.00004 0.00004 -3.12978 D12 0.01688 -0.00008 -0.00000 0.00002 0.00002 0.01689 D13 -0.00445 0.00008 0.00001 0.00000 0.00001 -0.00445 D14 -3.14094 0.00008 0.00001 -0.00002 -0.00001 -3.14095 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.990804D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3669 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5049 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3862 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3255 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0824 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0763 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.631 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.7297 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.6394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.9576 -DE/DX = 0.0 ! ! A5 A(2,3,4) 129.9718 -DE/DX = 0.0 ! ! A6 A(2,3,12) 107.7694 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.2537 -DE/DX = 0.0 ! ! A8 A(3,4,5) 116.9685 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.94 -DE/DX = 0.0 ! ! A10 A(5,4,6) 119.0909 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.2965 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9916 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0103 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0487 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0457 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4297 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.4564 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.516 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) -179.7919 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -58.8685 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.2767 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) 0.2361 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 121.1594 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.6954 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -6.0 -DE/DX = 0.0003 ! ! D10 D(1,2,3,12) 174.8257 -DE/DX = 0.0002 ! ! D11 D(2,3,4,5) -179.3255 -DE/DX = -0.0001 ! ! D12 D(2,3,4,6) 0.9671 -DE/DX = -0.0001 ! ! D13 D(12,3,4,5) -0.2552 -DE/DX = 0.0001 ! ! D14 D(12,3,4,6) -179.9627 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.02910680 RMS(Int)= 0.00980072 Iteration 2 RMS(Cart)= 0.00059503 RMS(Int)= 0.00979350 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00979350 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00979350 Iteration 1 RMS(Cart)= 0.01043773 RMS(Int)= 0.00351162 Iteration 2 RMS(Cart)= 0.00374354 RMS(Int)= 0.00389441 Iteration 3 RMS(Cart)= 0.00134220 RMS(Int)= 0.00419099 Iteration 4 RMS(Cart)= 0.00048118 RMS(Int)= 0.00431296 Iteration 5 RMS(Cart)= 0.00017250 RMS(Int)= 0.00435847 Iteration 6 RMS(Cart)= 0.00006184 RMS(Int)= 0.00437501 Iteration 7 RMS(Cart)= 0.00002217 RMS(Int)= 0.00438096 Iteration 8 RMS(Cart)= 0.00000795 RMS(Int)= 0.00438310 Iteration 9 RMS(Cart)= 0.00000285 RMS(Int)= 0.00438387 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00438415 Iteration 11 RMS(Cart)= 0.00000037 RMS(Int)= 0.00438424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423359 -0.099261 0.490467 2 8 0 0.806818 0.230632 -0.005801 3 6 0 1.973986 0.211098 0.741877 4 6 0 2.164526 -0.106125 2.014691 5 1 0 3.180614 -0.060919 2.385039 6 1 0 1.376379 -0.404894 2.684191 7 6 0 -1.456166 0.020398 -0.597642 8 1 0 -2.432258 -0.239437 -0.196402 9 1 0 -1.471149 1.039949 -0.987554 10 1 0 -1.203764 -0.643196 -1.426886 11 8 0 -0.636582 -0.432909 1.623370 12 1 0 2.790759 0.484663 0.086873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366912 0.000000 3 C 2.430389 1.386248 0.000000 4 C 3.003407 2.457471 1.325516 0.000000 5 H 4.071792 3.381719 2.056678 1.082421 0.000000 6 H 2.853925 2.822118 2.123479 1.076415 1.860934 7 C 1.504988 2.348525 3.687359 4.466509 5.513867 8 H 2.127701 3.278552 4.527508 5.102659 6.180617 9 H 2.140142 2.609208 3.942953 4.852329 5.850230 10 H 2.140360 2.612566 3.940996 4.845439 5.838886 11 O 1.200105 2.275498 2.829636 2.847127 3.910179 12 H 3.291566 2.002283 1.082121 2.111321 2.393995 6 7 8 9 10 6 H 0.000000 7 C 4.355985 0.000000 8 H 4.778169 1.086859 0.000000 9 H 4.865973 1.091668 1.785071 0.000000 10 H 4.859514 1.091654 1.785024 1.759967 0.000000 11 O 2.275552 2.410414 2.563874 3.111709 3.109659 12 H 3.088339 4.326716 5.280574 4.430191 4.418116 11 12 11 O 0.000000 12 H 3.866449 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5733273 2.6219552 2.0331505 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1979700588 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.26D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= -0.003671 0.014675 0.006241 Rot= 0.999957 0.007422 -0.000371 0.005475 Ang= 1.06 deg. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569168147 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058075 0.000072811 -0.000054692 2 8 -0.000048795 0.000429975 0.000126543 3 6 0.000255415 -0.002394428 -0.000512696 4 6 0.000001623 0.000162026 0.000224047 5 1 0.000018289 0.000101347 -0.000011526 6 1 0.000051146 0.000416717 0.000032612 7 6 -0.000014202 0.000124681 0.000015032 8 1 0.000006757 -0.000007972 -0.000008381 9 1 -0.000014688 -0.000046243 -0.000002260 10 1 0.000009374 0.000003582 0.000037838 11 8 -0.000091803 0.000000358 -0.000075554 12 1 -0.000231190 0.001137147 0.000229038 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394428 RMS 0.000470639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944320 RMS 0.000269394 Search for a local minimum. Step number 1 out of a maximum of 51 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00034 0.01346 0.02523 0.03171 0.04190 Eigenvalues --- 0.04950 0.06087 0.07171 0.10773 0.11017 Eigenvalues --- 0.13785 0.14156 0.15722 0.16401 0.19066 Eigenvalues --- 0.21929 0.26171 0.32128 0.32920 0.34394 Eigenvalues --- 0.34602 0.35028 0.35236 0.35836 0.36075 Eigenvalues --- 0.37906 0.57737 0.64333 0.972331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.20132383D-05 EMin= 3.43529862D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00815246 RMS(Int)= 0.00010084 Iteration 2 RMS(Cart)= 0.00012311 RMS(Int)= 0.00003897 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003897 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58309 -0.00002 0.00000 -0.00032 -0.00032 2.58277 R2 2.84402 -0.00002 0.00000 -0.00012 -0.00012 2.84390 R3 2.26787 -0.00005 0.00000 -0.00001 -0.00001 2.26787 R4 2.61963 0.00007 0.00000 -0.00035 -0.00035 2.61928 R5 2.50486 0.00008 0.00000 0.00021 0.00021 2.50507 R6 2.04491 -0.00003 0.00000 0.00000 0.00000 2.04492 R7 2.04548 0.00002 0.00000 -0.00005 -0.00005 2.04543 R8 2.03413 -0.00013 0.00000 -0.00026 -0.00026 2.03387 R9 2.05387 -0.00001 0.00000 -0.00008 -0.00008 2.05379 R10 2.06295 -0.00004 0.00000 -0.00004 -0.00004 2.06291 R11 2.06293 -0.00003 0.00000 -0.00008 -0.00008 2.06284 A1 1.91339 -0.00005 0.00000 0.00019 0.00019 1.91357 A2 2.17696 0.00014 0.00000 -0.00010 -0.00010 2.17686 A3 2.19283 -0.00009 0.00000 -0.00008 -0.00008 2.19275 A4 2.16340 0.00051 0.00000 0.00075 0.00075 2.16415 A5 2.26831 0.00043 0.00000 0.00170 0.00156 2.26986 A6 1.88123 -0.00031 0.00000 -0.00079 -0.00094 1.88029 A7 2.13321 -0.00009 0.00000 -0.00004 -0.00018 2.13303 A8 2.04147 -0.00007 0.00000 -0.00062 -0.00062 2.04085 A9 2.16327 0.00005 0.00000 -0.00012 -0.00013 2.16315 A10 2.07843 0.00002 0.00000 0.00076 0.00076 2.07919 A11 1.90752 0.00000 0.00000 0.00011 0.00011 1.90763 A12 1.91974 0.00005 0.00000 0.00008 0.00008 1.91982 A13 1.92006 -0.00005 0.00000 -0.00012 -0.00012 1.91995 A14 1.92070 -0.00001 0.00000 -0.00004 -0.00004 1.92066 A15 1.92064 0.00000 0.00000 0.00016 0.00016 1.92080 A16 1.87505 0.00000 0.00000 -0.00019 -0.00019 1.87486 D1 -3.13216 -0.00008 0.00000 -0.00910 -0.00910 -3.14126 D2 0.00892 -0.00006 0.00000 -0.00844 -0.00844 0.00048 D3 -3.13797 -0.00000 0.00000 -0.00364 -0.00364 3.14158 D4 -1.02750 0.00002 0.00000 -0.00357 -0.00357 -1.03107 D5 1.03462 0.00002 0.00000 -0.00383 -0.00383 1.03079 D6 0.00414 -0.00003 0.00000 -0.00431 -0.00431 -0.00016 D7 2.11462 -0.00001 0.00000 -0.00424 -0.00424 2.11037 D8 -2.10646 -0.00001 0.00000 -0.00450 -0.00450 -2.11096 D9 -0.00000 -0.00043 0.00000 0.00000 0.00000 0.00000 D10 3.10984 0.00065 0.00000 0.03163 0.03163 3.14147 D11 3.12741 0.00069 0.00000 0.01366 0.01366 3.14107 D12 -0.00910 0.00027 0.00000 0.00860 0.00861 -0.00050 D13 0.02155 -0.00052 0.00000 -0.02194 -0.02194 -0.00039 D14 -3.11496 -0.00094 0.00000 -0.02699 -0.02699 3.14123 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.027075 0.001800 NO RMS Displacement 0.008137 0.001200 NO Predicted change in Energy=-3.611868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423488 -0.104202 0.489116 2 8 0 0.808413 0.216305 -0.008560 3 6 0 1.975049 0.198893 0.739652 4 6 0 2.165903 -0.107426 2.015204 5 1 0 3.180887 -0.049569 2.386733 6 1 0 1.378567 -0.404662 2.686117 7 6 0 -1.456683 0.022376 -0.597755 8 1 0 -2.433623 -0.233611 -0.196224 9 1 0 -1.467256 1.042673 -0.985797 10 1 0 -1.207966 -0.640676 -1.428486 11 8 0 -0.637952 -0.435003 1.622616 12 1 0 2.787952 0.494901 0.089606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366743 0.000000 3 C 2.430558 1.386061 0.000000 4 C 3.005645 2.458293 1.325628 0.000000 5 H 4.073752 3.381827 2.056369 1.082392 0.000000 6 H 2.857357 2.823466 2.123393 1.076277 1.861204 7 C 1.504926 2.348492 3.687356 4.468504 5.515378 8 H 2.127694 3.278481 4.527617 5.105093 6.182901 9 H 2.140127 2.610852 3.941904 4.850627 5.845698 10 H 2.140189 2.610821 3.941736 4.850397 5.845283 11 O 1.200103 2.275282 2.830057 2.850094 3.913561 12 H 3.291182 2.001456 1.082123 2.111319 2.393248 6 7 8 9 10 6 H 0.000000 7 C 4.359451 0.000000 8 H 4.782252 1.086816 0.000000 9 H 4.865844 1.091647 1.784991 0.000000 10 H 4.865780 1.091610 1.785052 1.759792 0.000000 11 O 2.279978 2.410304 2.563820 3.110481 3.110698 12 H 3.088276 4.325814 5.279894 4.423046 4.422838 11 12 11 O 0.000000 12 H 3.866737 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5767499 2.6199424 2.0320813 Standard basis: 6-311+G(2d,p) (5D, 7F) 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1767532641 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.26D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262104/Gau-1105756.chk" B after Tr= 0.000477 -0.009452 -0.001741 Rot= 0.999999 0.001120 -0.000027 0.001093 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693161. 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) = -306.569204065 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007565 0.000000539 0.000061560 2 8 -0.000023229 0.000013494 -0.000033867 3 6 0.000129895 -0.000017373 0.000087446 4 6 -0.000101463 0.000021138 -0.000134897 5 1 0.000008696 0.000010426 0.000032229 6 1 0.000024109 -0.000015816 0.000025536 7 6 0.000027223 0.000040854 -0.000046645 8 1 -0.000011908 -0.000010111 0.000006291 9 1 -0.000007947 -0.000014903 0.000014978 10 1 -0.000008391 -0.000012694 0.000008461 11 8 -0.000020440 -0.000005200 -0.000009711 12 1 -0.000024110 -0.000010355 -0.000011381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134897 RMS 0.000043850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088510 RMS 0.000023954 Search for a local minimum. Step number 2 out of a maximum of 51 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-05 DEPred=-3.61D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 4.2437D-01 1.5668D-01 Trust test= 9.94D-01 RLast= 5.22D-02 DXMaxT set to 2.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.01346 0.02540 0.03179 0.04156 Eigenvalues --- 0.04948 0.06088 0.07169 0.10776 0.11027 Eigenvalues --- 0.13783 0.14152 0.15723 0.16400 0.19072 Eigenvalues --- 0.21951 0.26180 0.32147 0.32932 0.34395 Eigenvalues --- 0.34601 0.35030 0.35238 0.35835 0.36078 Eigenvalues --- 0.37924 0.57678 0.64427 0.972331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.22090239D-07 EMin= 3.43541357D-04 Quartic linear search produced a step of -0.00173. Iteration 1 RMS(Cart)= 0.00039940 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58277 0.00003 0.00000 0.00001 0.00001 2.58278 R2 2.84390 0.00001 0.00000 0.00009 0.00009 2.84399 R3 2.26787 -0.00000 0.00000 -0.00001 -0.00001 2.26785 R4 2.61928 0.00003 0.00000 0.00016 0.00016 2.61943 R5 2.50507 -0.00009 -0.00000 -0.00016 -0.00016 2.50491 R6 2.04492 -0.00001 -0.00000 -0.00005 -0.00005 2.04487 R7 2.04543 0.00002 0.00000 0.00006 0.00006 2.04549 R8 2.03387 0.00000 0.00000 0.00000 0.00000 2.03387 R9 2.05379 0.00002 0.00000 0.00005 0.00005 2.05383 R10 2.06291 -0.00002 0.00000 -0.00005 -0.00005 2.06287 R11 2.06284 -0.00000 0.00000 -0.00002 -0.00002 2.06283 A1 1.91357 -0.00002 -0.00000 -0.00007 -0.00007 1.91351 A2 2.17686 0.00004 0.00000 0.00015 0.00015 2.17702 A3 2.19275 -0.00002 0.00000 -0.00009 -0.00009 2.19266 A4 2.16415 -0.00002 -0.00000 0.00002 0.00002 2.16417 A5 2.26986 -0.00006 -0.00000 -0.00029 -0.00029 2.26958 A6 1.88029 0.00001 0.00000 -0.00009 -0.00008 1.88021 A7 2.13303 0.00005 0.00000 0.00037 0.00037 2.13340 A8 2.04085 0.00001 0.00000 0.00016 0.00016 2.04101 A9 2.16315 0.00003 0.00000 0.00021 0.00021 2.16336 A10 2.07919 -0.00004 -0.00000 -0.00037 -0.00037 2.07882 A11 1.90763 -0.00001 -0.00000 -0.00012 -0.00012 1.90751 A12 1.91982 0.00001 -0.00000 0.00003 0.00003 1.91985 A13 1.91995 -0.00000 0.00000 0.00005 0.00005 1.92000 A14 1.92066 -0.00000 0.00000 -0.00007 -0.00007 1.92059 A15 1.92080 -0.00001 -0.00000 -0.00007 -0.00007 1.92073 A16 1.87486 0.00001 0.00000 0.00018 0.00018 1.87504 D1 -3.14126 0.00000 0.00002 -0.00010 -0.00008 -3.14135 D2 0.00048 -0.00000 0.00001 -0.00018 -0.00016 0.00032 D3 3.14158 -0.00001 0.00001 -0.00081 -0.00081 3.14078 D4 -1.03107 -0.00001 0.00001 -0.00095 -0.00095 -1.03202 D5 1.03079 0.00001 0.00001 -0.00068 -0.00068 1.03011 D6 -0.00016 -0.00000 0.00001 -0.00073 -0.00073 -0.00089 D7 2.11037 -0.00000 0.00001 -0.00087 -0.00087 2.10951 D8 -2.11096 0.00001 0.00001 -0.00061 -0.00060 -2.11156 D9 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D10 3.14147 0.00001 -0.00005 0.00016 0.00011 3.14158 D11 3.14107 0.00002 -0.00002 0.00044 0.00042 3.14148 D12 -0.00050 0.00001 -0.00001 0.00036 0.00034 -0.00015 D13 -0.00039 0.00001 0.00004 0.00026 0.00030 -0.00009 D14 3.14123 0.00001 0.00005 0.00018 0.00023 3.14146 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-6.115573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3667 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5049 -DE/DX = 0.0 ! ! R3 R(1,11) 1.2001 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3861 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3256 -DE/DX = -0.0001 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0824 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0763 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.6397 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.725 -DE/DX = 0.0 ! ! A3 A(7,1,11) 125.6353 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.9965 -DE/DX = 0.0 ! ! A5 A(2,3,4) 130.0536 -DE/DX = -0.0001 ! ! A6 A(2,3,12) 107.7329 -DE/DX = 0.0 ! ! A7 A(4,3,12) 122.2135 -DE/DX = 0.0001 ! ! A8 A(3,4,5) 116.9322 -DE/DX = 0.0 ! ! A9 A(3,4,6) 123.9391 -DE/DX = 0.0 ! ! A10 A(5,4,6) 119.1287 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.299 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.9976 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0048 -DE/DX = 0.0 ! ! A14 A(8,7,9) 110.0455 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.0538 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.4216 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9811 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 0.0274 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 179.9993 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -59.0759 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 59.0597 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -0.0093 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 120.9155 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -120.9489 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.993 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.97 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -0.0284 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) -0.0221 -DE/DX = 0.0 ! ! D14 D(12,3,4,6) 179.9795 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -306.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.569204 -0.569177 -0.569097 -0.568970 -0.568801 R1 1.366495 1.366851 1.367089 1.367788 1.369023 R2 1.505064 1.504965 1.504899 1.504843 1.504683 R3 1.200148 1.200061 1.199960 1.199723 1.199283 R4 1.386473 1.386270 1.386388 1.386840 1.387219 R5 1.325370 1.325446 1.325207 1.324781 1.324204 R6 1.082146 1.082093 1.082139 1.082129 1.082170 R7 1.082390 1.082421 1.082361 1.082305 1.082221 R8 1.076330 1.076336 1.076532 1.076801 1.077234 R9 1.086834 1.086846 1.086835 1.086845 1.086854 R10 1.091609 1.091581 1.091555 1.091529 1.091580 R11 1.091609 1.091635 1.091668 1.091677 1.091609 A1 109.632222 109.632954 109.629592 109.619947 109.590354 A2 124.740994 124.730970 124.712796 124.695584 124.655753 A3 125.626783 125.636074 125.657605 125.684443 125.753769 A4 124.006223 123.957000 123.830585 123.639259 123.352966 A5 130.060873 129.969544 129.798611 129.454663 129.020889 A6 107.667108 107.766382 107.872101 108.079285 108.358635 A7 122.272019 122.258931 122.309353 122.425303 122.555157 A8 116.937796 116.968912 117.040974 117.206729 117.428026 A9 123.940823 123.945724 123.910016 123.836715 123.755119 A10 119.121380 119.084743 119.046532 118.951661 118.809155 A11 109.290453 109.294830 109.295153 109.311353 109.334756 A12 109.999668 110.024510 110.042444 110.045524 110.003636 A13 109.999669 109.978806 109.953783 109.933197 109.948559 A14 110.045582 110.053934 110.065324 110.072626 110.042181 A15 110.045582 110.037384 110.031936 110.030388 110.070398 A16 107.441718 107.433020 107.433811 107.428849 107.421741 D1 180.000014 179.533165 179.030729 178.547137 178.229771 D2 -0.000013 -0.448165 -0.940401 -1.396865 -1.648085 D3 -180.000014 179.978078 179.940925 179.823161 179.223033 D4 -59.079219 -59.072476 -59.084108 -59.180614 -59.829781 D5 59.079190 59.077686 59.062699 58.949471 58.275535 D6 0.000013 -0.040801 -0.088281 -0.233522 -0.900774 D7 120.920808 120.908645 120.886685 120.762703 120.046412 D8 -120.920783 -120.941193 -120.966508 -121.107212 -121.848272 D9 0.000000 6.000006 12.000034 18.000029 24.000053 D10 180.000000 -174.826350 -169.624841 -164.317132 -158.924779 D11 180.000000 179.307513 178.662856 178.117692 177.627751 D12 0.000001 -0.982539 -1.916698 -2.697444 -3.395833 D13 -0.000001 0.238109 0.492679 0.727504 0.921592 D14 180.000001 179.948057 179.913125 179.912369 179.898008 6 7 8 9 10 Eigenvalues -- -0.568601 -0.568379 -0.568147 -0.567917 -0.567708 R1 1.369664 1.370926 1.371653 1.372825 1.373228 R2 1.504604 1.504484 1.504344 1.504279 1.504252 R3 1.199064 1.198608 1.198367 1.197953 1.197772 R4 1.387955 1.388499 1.389507 1.390204 1.391174 R5 1.323531 1.322786 1.321888 1.321146 1.320353 R6 1.082191 1.082296 1.082348 1.082485 1.082626 R7 1.082109 1.081975 1.081863 1.081727 1.081654 R8 1.077733 1.078361 1.079065 1.079776 1.080442 R9 1.086841 1.086849 1.086837 1.086843 1.086836 R10 1.091645 1.091681 1.091719 1.091692 1.091677 R11 1.091549 1.091467 1.091448 1.091421 1.091413 A1 109.593255 109.567649 109.591047 109.583008 109.606230 A2 124.626859 124.574485 124.523874 124.453062 124.382560 A3 125.779613 125.857435 125.884504 125.963323 126.010552 A4 123.009014 122.606106 122.145407 121.666555 121.207061 A5 128.453601 127.829378 127.116003 126.395830 125.697514 A6 108.711109 109.131137 109.604543 110.122178 110.644245 A7 122.747418 122.933729 123.162058 123.362820 123.546095 A8 117.683230 117.975777 118.307693 118.635657 118.934860 A9 123.598738 123.414718 123.210437 122.948836 122.732432 A10 118.707812 118.596943 118.467920 118.401125 118.319432 A11 109.345749 109.372769 109.380922 109.402822 109.418643 A12 109.955414 109.900761 109.877301 109.854327 109.849084 A13 109.979146 109.992476 110.013489 110.000612 109.989319 A14 110.011896 109.980770 109.966077 109.967181 109.965911 A15 110.112159 110.152614 110.179429 110.188364 110.192233 A16 107.416501 107.420574 107.402218 107.405450 107.403073 D1 177.809177 177.524483 177.549746 177.565782 177.847754 D2 -2.009943 -2.248401 -2.187975 -2.165043 -1.872145 D3 178.527926 177.962679 177.648020 177.624830 177.820375 D4 -60.585547 -61.206335 -61.548644 -61.571030 -61.370355 D5 57.502674 56.861837 56.495557 56.455461 56.643253 D6 -1.655539 -2.268055 -2.618690 -2.649400 -2.465397 D7 119.230987 118.562931 118.184645 118.154741 118.343873 D8 -122.680792 -123.368897 -123.771154 -123.818769 -123.642519 D9 30.000018 36.000028 42.000028 48.000010 54.000064 D10 -153.378692 -147.691443 -141.871312 -135.884089 -129.753520 D11 177.306805 177.105513 176.991602 177.012034 177.065975 D12 -3.873292 -4.203870 -4.389580 -4.390891 -4.282831 D13 1.112268 1.261643 1.348962 1.379534 1.281285 D14 179.932172 179.952260 179.967780 179.976609 179.932478 11 12 13 14 15 Eigenvalues -- -0.567543 -0.567447 -0.567440 -0.567536 -0.567740 R1 1.373704 1.373337 1.372920 1.372101 1.371263 R2 1.504164 1.504283 1.504157 1.504228 1.504136 R3 1.197635 1.197657 1.197845 1.198105 1.198444 R4 1.392105 1.393061 1.394081 1.395003 1.395822 R5 1.319722 1.319121 1.318697 1.318388 1.318094 R6 1.082777 1.082954 1.083095 1.083214 1.083297 R7 1.081542 1.081525 1.081484 1.081474 1.081453 R8 1.081054 1.081521 1.081881 1.082111 1.082278 R9 1.086832 1.086834 1.086828 1.086824 1.086824 R10 1.091645 1.091646 1.091651 1.091644 1.091652 R11 1.091429 1.091372 1.091378 1.091349 1.091340 A1 109.656646 109.709501 109.805883 109.915326 110.023248 A2 124.290569 124.199467 124.073834 123.942804 123.814192 A3 126.052004 126.090061 126.119131 126.140634 126.161309 A4 120.693047 120.234675 119.705435 119.178067 118.671352 A5 125.011749 124.403776 123.822067 123.304387 122.804380 A6 111.176390 111.691429 112.177874 112.629346 113.043536 A7 123.709328 123.822379 123.935735 124.020289 124.120971 A8 119.204783 119.408875 119.574212 119.695694 119.791300 A9 122.471333 122.304518 122.108591 121.956785 121.818555 A10 118.312956 118.279028 118.312906 118.345836 118.389869 A11 109.417571 109.425553 109.427633 109.417161 109.420912 A12 109.848329 109.826245 109.826388 109.816440 109.817392 A13 109.994043 109.998352 110.013856 110.026270 110.031360 A14 109.982730 109.970422 109.969086 109.972744 109.970006 A15 110.186656 110.193793 110.189760 110.185617 110.178762 A16 107.388853 107.403620 107.391094 107.399937 107.399648 D1 178.239367 178.724426 179.178256 179.559939 179.835122 D2 -1.455533 -0.935721 -0.451777 -0.057044 0.220101 D3 178.003919 178.173182 178.312412 178.444825 178.584796 D4 -61.167211 -61.021918 -60.882935 -60.758828 -60.619276 D5 56.831399 56.984003 57.117089 57.253472 57.396311 D6 -2.307864 -2.174660 -2.066955 -1.948637 -1.811383 D7 118.521006 118.630241 118.737697 118.847710 118.984545 D8 -123.480384 -123.363838 -123.262278 -123.139991 -122.999868 D9 60.000048 65.999994 72.000017 78.000017 84.000050 D10 -123.576845 -117.198703 -110.819184 -104.379094 -97.953340 D11 177.144483 177.234338 177.300310 177.333399 177.352039 D12 -4.079021 -3.784810 -3.466278 -3.146681 -2.841986 D13 1.154649 0.812451 0.447228 -0.016990 -0.476560 D14 179.931145 179.793303 179.680640 179.502930 179.329416 16 17 18 19 20 Eigenvalues -- -0.568053 -0.568468 -0.568973 -0.569549 -0.570172 R1 1.370268 1.369341 1.368556 1.367964 1.367591 R2 1.504066 1.503953 1.503800 1.503622 1.503432 R3 1.198840 1.199262 1.199660 1.200011 1.200294 R4 1.396429 1.396770 1.396754 1.396346 1.395550 R5 1.317994 1.317985 1.318086 1.318292 1.318590 R6 1.083321 1.083269 1.083142 1.082945 1.082697 R7 1.081454 1.081435 1.081407 1.081363 1.081303 R8 1.082347 1.082382 1.082387 1.082374 1.082354 R9 1.086824 1.086823 1.086822 1.086820 1.086817 R10 1.091657 1.091653 1.091646 1.091635 1.091623 R11 1.091334 1.091345 1.091366 1.091396 1.091433 A1 110.146016 110.265746 110.372797 110.459908 110.520882 A2 123.671628 123.535399 123.411780 123.308986 123.234952 A3 126.181185 126.197808 126.214514 126.230351 126.243558 A4 118.155568 117.684185 117.283400 116.977590 116.784427 A5 122.382418 122.009123 121.688181 121.413896 121.181600 A6 113.400526 113.701986 113.949239 114.146348 114.299439 A7 124.198322 124.278635 124.357790 124.438030 124.518599 A8 119.846707 119.878359 119.890212 119.887553 119.873830 A9 121.723149 121.646843 121.597197 121.567191 121.555389 A10 118.430063 118.473735 118.509663 118.540100 118.563567 A11 109.420223 109.418083 109.417584 109.418231 109.419945 A12 109.821580 109.832536 109.847681 109.865993 109.885333 A13 110.032179 110.023844 110.008430 109.987118 109.962692 A14 109.974605 109.985698 109.999700 110.016732 110.035442 A15 110.165506 110.148652 110.129791 110.110081 110.090941 A16 107.404108 107.409595 107.415395 107.420547 107.424399 D1 -179.936458 -179.821296 -179.790981 -179.855308 -180.002985 D2 0.435869 0.530697 0.536737 0.443265 0.264872 D3 178.751106 178.926260 179.108045 179.288164 179.461351 D4 -60.445110 -60.250768 -60.042545 -59.829525 -59.620027 D5 57.578958 57.781616 57.996802 58.214346 58.425510 D6 -1.632787 -1.437319 -1.231015 -1.021170 -0.816443 D7 119.170997 119.385653 119.618395 119.861140 120.102180 D8 -122.804935 -122.581962 -122.342258 -122.094989 -121.852284 D9 90.000059 96.000031 102.000044 108.000057 114.000069 D10 -91.513498 -85.118336 -78.763309 -72.457588 -66.209384 D11 177.319956 177.257969 177.175194 177.086682 177.001074 D12 -2.574622 -2.361358 -2.192923 -2.075101 -2.007681 D13 -1.000549 -1.502728 -1.979728 -2.406971 -2.767239 D14 179.104873 178.877945 178.652155 178.431246 178.224005 21 22 23 24 25 Eigenvalues -- -0.570819 -0.571464 -0.572090 -0.572680 -0.573223 R1 1.367442 1.367513 1.367740 1.368059 1.368442 R2 1.503239 1.502992 1.502774 1.502611 1.502462 R3 1.200504 1.200650 1.200740 1.200783 1.200802 R4 1.394418 1.392920 1.391361 1.389779 1.388249 R5 1.318964 1.319421 1.319907 1.320400 1.320881 R6 1.082412 1.082131 1.081859 1.081593 1.081358 R7 1.081229 1.081142 1.081029 1.080933 1.080847 R8 1.082332 1.082304 1.082288 1.082273 1.082257 R9 1.086812 1.086800 1.086792 1.086785 1.086779 R10 1.091612 1.091608 1.091598 1.091587 1.091575 R11 1.091473 1.091531 1.091591 1.091639 1.091682 A1 110.552797 110.550558 110.530221 110.489417 110.436390 A2 123.195169 123.201230 123.230048 123.284009 123.354753 A3 126.251551 126.247838 126.239437 126.226336 126.208662 A4 116.710196 116.786735 116.907911 117.095171 117.316548 A5 120.983913 120.832297 120.676838 120.541013 120.422654 A6 114.418199 114.523597 114.588218 114.635043 114.662032 A7 124.597886 124.643965 124.734479 124.823089 124.913994 A8 119.850317 119.808853 119.770992 119.727184 119.679363 A9 121.560420 121.586723 121.598960 121.633883 121.680109 A10 118.580515 118.594937 118.620483 118.629927 118.632608 A11 109.422236 109.423412 109.426812 109.430364 109.433922 A12 109.904233 109.926295 109.947336 109.962223 109.973718 A13 109.938063 109.919022 109.896186 109.874445 109.854582 A14 110.054245 110.073441 110.095347 110.113906 110.130491 A15 110.073595 110.058074 110.042175 110.029955 110.020687 A16 107.426359 107.418387 107.410574 107.407343 107.404633 D1 179.806729 179.655422 179.481237 179.387877 179.394212 D2 0.045199 -0.134622 -0.332505 -0.444376 -0.454011 D3 179.621534 179.781798 -180.031435 -179.822541 -179.598761 D4 -59.423301 -59.224703 -58.995453 -58.751966 -58.498150 D5 58.621189 58.811863 59.030467 59.265853 59.511288 D6 -0.625921 -0.436042 -0.224604 0.003626 0.244119 D7 120.329244 120.557456 120.811378 121.074201 121.344729 D8 -121.626266 -121.405977 -121.162702 -120.907981 -120.645833 D9 120.000027 126.000009 132.000029 138.000032 144.000034 D10 -60.017161 -53.869552 -47.763296 -41.679258 -35.602163 D11 176.935606 176.912154 176.955123 177.071815 177.283500 D12 -1.972982 -1.951459 -1.904097 -1.821325 -1.678523 D13 -3.045381 -3.232094 -3.306758 -3.283299 -3.157369 D14 178.046031 177.904293 177.834022 177.823560 177.880607 26 27 28 29 30 Eigenvalues -- -0.573708 -0.574125 -0.574463 -0.574713 -0.574869 R1 1.368851 1.369241 1.369572 1.369821 1.369976 R2 1.502329 1.502212 1.502113 1.502036 1.501989 R3 1.200807 1.200806 1.200807 1.200811 1.200815 R4 1.386854 1.385657 1.384698 1.384002 1.383579 R5 1.321330 1.321723 1.322042 1.322276 1.322419 R6 1.081169 1.081035 1.080949 1.080900 1.080876 R7 1.080768 1.080699 1.080644 1.080604 1.080580 R8 1.082241 1.082226 1.082213 1.082202 1.082193 R9 1.086773 1.086769 1.086766 1.086762 1.086759 R10 1.091564 1.091553 1.091545 1.091542 1.091546 R11 1.091721 1.091756 1.091784 1.091802 1.091809 A1 110.378846 110.324253 110.277968 110.243489 110.223053 A2 123.432432 123.507034 123.570721 123.618553 123.647656 A3 126.188571 126.168609 126.151255 126.137943 126.129290 A4 117.540473 117.742960 117.908410 118.029144 118.101548 A5 120.320611 120.236794 120.172188 120.126186 120.098402 A6 114.667041 114.653912 114.630881 114.607399 114.590100 A7 125.010629 125.107452 125.195377 125.265482 125.311211 A8 119.631404 119.586684 119.547909 119.517916 119.499276 A9 121.727929 121.773406 121.813821 121.845519 121.865020 A10 118.634235 118.635203 118.635310 118.635125 118.635311 A11 109.437854 109.442005 109.446211 109.450104 109.452709 A12 109.981093 109.984157 109.982973 109.978372 109.971804 A13 109.836778 109.822663 109.813590 109.809763 109.810666 A14 110.145456 110.157288 110.164877 110.167688 110.165177 A15 110.013971 110.010039 110.009506 110.012557 110.018700 A16 107.402666 107.401460 107.400271 107.398794 107.398151 D1 179.472347 179.594396 179.736665 179.885174 -179.973181 D2 -0.393918 -0.294750 -0.182419 -0.073080 0.018863 D3 -179.376202 -179.178545 -179.028749 -178.938194 -178.913746 D4 -58.249911 -58.033025 -57.871899 -57.778290 -57.759441 D5 59.750816 59.959551 60.113037 60.199769 60.214428 D6 0.485513 0.706957 0.887756 1.018761 1.094454 D7 121.611804 121.852477 122.044605 122.178665 122.248759 D8 -120.387469 -120.154947 -119.970458 -119.843276 -119.777371 D9 150.000037 156.000038 162.000038 168.000034 174.000030 D10 -29.546427 -23.530909 -17.569634 -11.666771 -5.815214 D11 177.590295 177.979119 178.432485 178.931129 179.456490 D12 -1.474290 -1.220678 -0.933007 -0.626078 -0.312394 D13 -2.912913 -2.541978 -2.046197 -1.439895 -0.749387 D14 178.022502 178.258225 178.588311 179.002898 179.481730 31 32 33 34 35 Eigenvalues -- -0.574922 -0.574869 -0.574714 -0.574462 -0.574124 R1 1.370030 1.369978 1.369820 1.369562 1.369221 R2 1.501975 1.501992 1.502040 1.502120 1.502227 R3 1.200818 1.200818 1.200815 1.200812 1.200809 R4 1.383434 1.383572 1.383997 1.384700 1.385659 R5 1.322470 1.322424 1.322282 1.322050 1.321736 R6 1.080871 1.080880 1.080906 1.080958 1.081045 R7 1.080573 1.080584 1.080613 1.080659 1.080718 R8 1.082188 1.082189 1.082194 1.082200 1.082209 R9 1.086758 1.086759 1.086760 1.086763 1.086767 R10 1.091551 1.091562 1.091579 1.091601 1.091624 R11 1.091804 1.091788 1.091763 1.091726 1.091682 A1 110.217109 110.224879 110.245306 110.277936 110.322204 A2 123.656562 123.645200 123.614748 123.566666 123.503330 A3 126.126295 126.129811 126.139750 126.155144 126.174197 A4 118.124469 118.097657 118.022250 117.900240 117.735467 A5 120.089680 120.100569 120.130329 120.178319 120.244755 A6 114.584133 114.592623 114.614542 114.644447 114.673586 A7 125.326187 125.306519 125.254138 125.175527 125.079569 A8 119.492913 119.498451 119.515201 119.542345 119.578623 A9 121.871688 121.867072 121.851438 121.824228 121.786424 A10 118.635399 118.634131 118.631982 118.630520 118.630286 A11 109.453301 109.452289 109.450490 109.448192 109.445190 A12 109.963165 109.951371 109.935981 109.917608 109.897719 A13 109.817111 109.830699 109.851262 109.876952 109.905392 A14 110.157168 110.143621 110.124784 110.101802 110.076637 A15 110.027599 110.039485 110.054349 110.071407 110.089347 A16 107.398892 107.399879 107.400618 107.401668 107.403482 D1 -179.856670 -179.761455 -179.670260 -179.573636 -179.480811 D2 0.079786 0.124080 0.177559 0.253247 0.340667 D3 -178.962144 -179.080378 -179.258318 -179.482447 -179.735808 D4 -57.822836 -57.965931 -58.178034 -58.443628 -58.742522 D5 60.150633 60.009845 59.801780 59.541890 59.250369 D6 1.103340 1.037602 0.898611 0.696207 0.448603 D7 122.242648 122.152049 121.978895 121.735026 121.441889 D8 -119.783883 -119.872176 -120.041291 -120.279456 -120.565220 D9 -179.999934 -173.999954 -167.999973 -161.999969 -156.000001 D10 0.001661 5.815043 11.656619 17.548857 23.500328 D11 -180.008627 -179.476380 -178.956620 -178.461397 -178.007856 D12 -0.000928 0.306659 0.610278 0.909779 1.195316 D13 -0.010405 0.729756 1.425701 2.040295 2.546980 D14 -180.002706 -179.487206 -179.007402 -178.588529 -178.249848 36 37 38 39 40 Eigenvalues -- -0.573707 -0.573223 -0.572681 -0.572091 -0.571466 R1 1.368824 1.368410 1.368022 1.367705 1.367507 R2 1.502352 1.502489 1.502635 1.502786 1.502948 R3 1.200808 1.200802 1.200783 1.200740 1.200656 R4 1.386841 1.388202 1.389686 1.391221 1.392722 R5 1.321351 1.320911 1.320438 1.319954 1.319482 R6 1.081179 1.081363 1.081592 1.081859 1.082148 R7 1.080788 1.080866 1.080951 1.081038 1.081125 R8 1.082224 1.082239 1.082258 1.082282 1.082309 R9 1.086772 1.086778 1.086786 1.086794 1.086801 R10 1.091645 1.091662 1.091673 1.091677 1.091672 R11 1.091634 1.091587 1.091543 1.091506 1.091477 A1 110.375587 110.432570 110.485889 110.528292 110.552128 A2 123.429677 123.353311 123.283391 123.228916 123.198887 A3 126.194482 126.213893 126.230524 126.242612 126.248800 A4 117.536547 117.319020 117.105613 116.921975 116.795333 A5 120.329936 120.433105 120.552168 120.687455 120.840594 A6 114.692428 114.693021 114.672064 114.627710 114.558729 A7 124.975618 124.872244 124.774645 124.684211 124.600443 A8 119.621961 119.669793 119.719207 119.766403 119.807919 A9 121.741558 121.693420 121.645905 121.604446 121.574061 A10 118.630039 118.628757 118.625693 118.619357 118.608232 A11 109.441256 109.436665 109.432157 109.428320 109.425063 A12 109.878807 109.862883 109.850968 109.844141 109.843060 A13 109.933862 109.959810 109.981451 109.996985 110.005402 A14 110.051540 110.028577 110.009387 109.995439 109.987823 A15 110.106521 110.121302 110.132594 110.139624 110.142097 A16 107.405914 107.408790 107.411577 107.413718 107.414871 D1 -179.409923 -179.389870 -179.442192 -179.569234 -179.764624 D2 0.416691 0.446964 0.405656 0.285094 0.087284 D3 180.001008 179.744087 179.507251 179.305273 179.146055 D4 -59.051096 -59.349280 -59.620125 -59.846017 -60.017364 D5 58.950518 58.661874 58.400281 58.182241 58.016723 D6 0.180313 -0.086988 -0.335066 -0.543642 -0.700285 D7 121.128208 120.819646 120.537558 120.305068 120.136296 D8 -120.870178 -121.169201 -121.442036 -121.666675 -121.829617 D9 -150.000045 -144.000045 -138.000015 -131.999969 -125.999970 D10 29.508446 35.557505 41.632357 47.725611 53.831661 D11 -177.615010 -177.300840 -177.077466 -176.947232 -176.903437 D12 1.448845 1.653925 1.803997 1.898405 1.942446 D13 2.929988 3.189140 3.329239 3.356134 3.282605 D14 -178.006157 -177.856095 -177.789297 -177.798230 -177.871512 41 42 43 44 45 Eigenvalues -- -0.570820 -0.570174 -0.569550 -0.568974 -0.568469 R1 1.367473 1.367630 1.368003 1.368580 1.369342 R2 1.503122 1.503309 1.503502 1.503700 1.503888 R3 1.200517 1.200309 1.200030 1.199689 1.199295 R4 1.394101 1.395263 1.396120 1.396561 1.396682 R5 1.319043 1.318659 1.318347 1.318144 1.318034 R6 1.082438 1.082717 1.082964 1.083116 1.083246 R7 1.081207 1.081281 1.081343 1.081404 1.081427 R8 1.082339 1.082368 1.082392 1.082372 1.082380 R9 1.086807 1.086812 1.086815 1.086813 1.086816 R10 1.091661 1.091644 1.091625 1.091481 1.091433 R11 1.091457 1.091444 1.091436 1.091555 1.091580 A1 110.550882 110.521323 110.462332 110.374730 110.270914 A2 123.200646 123.237039 123.307898 123.410819 123.530960 A3 126.248262 126.241384 126.229459 126.213829 126.197324 A4 116.753324 116.815539 116.992680 117.321376 117.697537 A5 121.011975 121.207349 121.434400 121.723226 122.036091 A6 114.466677 114.347676 114.194912 113.930317 113.693153 A7 124.521340 124.444788 124.369409 124.341892 124.260450 A8 119.842273 119.867690 119.882680 119.878672 119.870318 A9 121.557258 121.555361 121.569438 121.599796 121.648815 A10 118.591434 118.569442 118.542507 118.518536 118.479791 A11 109.422159 109.419887 109.418534 109.412335 109.413674 A12 109.847242 109.855297 109.865937 109.954572 109.981096 A13 110.007631 110.004721 109.997574 109.913354 109.882562 A14 109.986359 109.990267 109.999255 110.078745 110.108392 A15 110.140582 110.135826 110.128251 110.054555 110.028390 A16 107.414436 107.412493 107.408997 107.405283 107.404611 D1 180.005301 179.780195 179.604172 179.715202 179.742263 D2 -0.152465 -0.392929 -0.587580 -0.555813 -0.565628 D3 179.029453 178.957961 178.945084 -179.922539 -179.547674 D4 -60.134986 -60.198044 -60.194020 -58.911727 -58.482645 D5 57.902441 57.840123 57.841995 59.122458 59.548117 D6 -0.806854 -0.862501 -0.856252 0.357857 0.770365 D7 120.028707 119.981493 120.004644 121.368669 121.835395 D8 -121.933866 -121.980339 -121.959341 -120.597147 -120.133844 D9 -119.999953 -113.999934 -107.999969 -102.000030 -96.000004 D10 59.967034 66.150499 72.394300 78.745240 85.121293 D11 -176.926856 -176.995087 -177.086548 -177.152682 -177.228161 D12 1.964118 1.993754 2.057601 2.208174 2.388638 D13 3.109615 2.838720 2.477748 2.022294 1.529474 D14 -177.999411 -178.172439 -178.378103 -178.616849 -178.853727 46 47 48 49 50 Eigenvalues -- -0.568053 -0.567740 -0.567536 -0.567440 -0.567447 R1 1.370245 1.371199 1.372130 1.372905 1.373395 R2 1.503987 1.504169 1.504153 1.504212 1.504207 R3 1.198885 1.198478 1.198120 1.197835 1.197682 R4 1.396375 1.395904 1.394990 1.394079 1.393072 R5 1.318025 1.318149 1.318366 1.318716 1.319157 R6 1.083300 1.083280 1.083210 1.083094 1.082948 R7 1.081455 1.081449 1.081470 1.081488 1.081513 R8 1.082347 1.082258 1.082121 1.081868 1.081520 R9 1.086815 1.086830 1.086818 1.086835 1.086829 R10 1.091404 1.091365 1.091357 1.091345 1.091376 R11 1.091611 1.091608 1.091663 1.091656 1.091665 A1 110.155974 110.034263 109.914688 109.805668 109.720883 A2 123.661097 123.802193 123.943808 124.075620 124.191397 A3 126.181970 126.162442 126.140258 126.117511 126.086694 A4 118.150934 118.646352 119.180897 119.704284 120.215926 A5 122.402246 122.817930 123.298856 123.826895 124.400145 A6 113.394502 113.044942 112.628012 112.179245 111.688661 A7 124.184590 124.106103 124.027060 123.929564 123.827703 A8 119.843784 119.775509 119.700489 119.565793 119.410686 A9 121.725958 121.821881 121.953446 122.109730 122.287473 A10 118.430171 118.402350 118.344358 118.320274 118.294305 A11 109.417295 109.414335 109.421161 109.419904 109.422696 A12 110.002183 110.014700 110.029208 110.027008 110.012443 A13 109.860018 109.834344 109.818777 109.810678 109.822316 A14 110.137020 110.156889 110.189002 110.197407 110.201354 A15 110.006899 109.988567 109.968370 109.961795 109.963707 A16 107.395005 107.409668 107.391451 107.401241 107.395425 D1 179.880235 -179.869025 -179.546094 -179.129385 -178.686382 D2 -0.456678 -0.230471 0.069488 0.492931 0.964498 D3 -179.198415 -178.821131 -178.423795 -178.132477 -178.021785 D4 -58.082356 -57.674466 -57.223832 -56.924303 -56.816157 D5 59.935746 60.353590 60.781272 61.086552 61.185853 D6 1.149010 1.550888 1.971100 2.254787 2.335560 D7 122.265069 122.697554 123.171063 123.462961 123.541188 D8 -119.716829 -119.274390 -118.823833 -118.526184 -118.456802 D9 -89.999948 -83.999982 -77.999979 -71.999983 -65.999989 D10 91.510930 97.950961 104.381344 110.818788 117.219313 D11 -177.293659 -177.332972 -177.331451 -177.300472 -177.233964 D12 2.596773 2.855395 3.151864 3.458186 3.782172 D13 1.030016 0.498750 0.016237 -0.446651 -0.835425 D14 -179.079552 -179.312883 -179.500448 -179.687992 -179.819289 51 52 53 54 55 Eigenvalues -- -0.567543 -0.567708 -0.567917 -0.568147 -0.568380 R1 1.373572 1.373345 1.372761 1.371863 1.370815 R2 1.504211 1.504228 1.504277 1.504369 1.504482 R3 1.197650 1.197758 1.197986 1.198297 1.198660 R4 1.392106 1.391157 1.390277 1.389413 1.388615 R5 1.319710 1.320378 1.321128 1.321946 1.322765 R6 1.082781 1.082620 1.082474 1.082359 1.082267 R7 1.081560 1.081636 1.081734 1.081852 1.081980 R8 1.081046 1.080449 1.079778 1.079064 1.078367 R9 1.086837 1.086838 1.086842 1.086841 1.086842 R10 1.091403 1.091440 1.091475 1.091513 1.091547 R11 1.091656 1.091651 1.091645 1.091636 1.091623 A1 109.654179 109.609791 109.586238 109.576622 109.578566 A2 124.292536 124.378997 124.454211 124.519338 124.575956 A3 126.052490 126.010609 125.959071 125.903646 125.845166 A4 120.704171 121.186766 121.667233 122.144794 122.600243 A5 125.018991 125.690222 126.394549 127.116022 127.815267 A6 111.176363 110.646819 110.119357 109.608800 109.132904 A7 123.703482 123.549081 123.366264 123.158321 122.945758 A8 119.197700 118.937693 118.637614 118.310851 117.985789 A9 122.487541 122.714595 122.954785 123.195136 123.414604 A10 118.303798 118.334324 118.393270 118.480157 118.587209 A11 109.419844 109.412842 109.402271 109.386867 109.368348 A12 109.996288 109.981575 109.969639 109.960487 109.956560 A13 109.838993 109.861742 109.888377 109.917807 109.946396 A14 110.192828 110.180040 110.162548 110.142324 110.119382 A15 109.972261 109.982188 109.992815 110.005221 110.017160 A16 107.397932 107.400095 107.403285 107.406804 107.412320 D1 -178.216897 -177.848179 -177.620951 -177.588412 -177.670974 D2 1.475572 1.883518 2.139802 2.194526 2.135552 D3 -177.954738 -177.967013 -178.065397 -178.267044 -178.514082 D4 -56.771707 -56.813576 -56.947872 -57.190102 -57.479742 D5 61.233716 61.199372 61.077871 60.852208 60.584232 D6 2.359524 2.306733 2.178326 1.953751 1.682440 D7 123.542555 123.460170 123.295851 123.030693 122.716780 D8 -118.452022 -118.526882 -118.678407 -118.926997 -119.219246 D9 -59.999997 -53.999989 -47.999998 -41.999985 -36.000001 D10 123.553213 129.782257 135.894654 141.862594 147.696379 D11 -177.149754 -177.066738 -177.004615 -177.002783 -177.093254 D12 4.075742 4.287454 4.395980 4.373601 4.207642 D13 -1.133090 -1.314322 -1.384239 -1.349978 -1.255436 D14 -179.907594 -179.960130 -179.983644 -179.973594 -179.954540 56 57 58 59 60 Eigenvalues -- -0.568601 -0.568801 -0.568970 -0.569097 -0.569177 R1 1.369741 1.368759 1.367909 1.367303 1.366905 R2 1.504606 1.504716 1.504819 1.504887 1.504948 R3 1.199037 1.199388 1.199686 1.199911 1.200043 R4 1.387945 1.387342 1.386830 1.386470 1.386219 R5 1.323536 1.324223 1.324791 1.325204 1.325458 R6 1.082196 1.082148 1.082123 1.082098 1.082100 R7 1.082113 1.082226 1.082315 1.082375 1.082412 R8 1.077733 1.077203 1.076789 1.076504 1.076333 R9 1.086837 1.086836 1.086834 1.086836 1.086840 R10 1.091563 1.091587 1.091597 1.091621 1.091620 R11 1.091629 1.091620 1.091621 1.091605 1.091604 A1 109.585592 109.597904 109.610691 109.623280 109.630966 A2 124.624319 124.662774 124.693384 124.714749 124.729675 A3 125.789846 125.739171 125.695834 125.661941 125.639353 A4 123.009699 123.355900 123.634929 123.829851 123.957563 A5 128.457786 129.010343 129.454855 129.773961 129.971782 A6 108.710621 108.357469 108.084604 107.883252 107.769362 A7 122.743563 122.566909 122.419716 122.322902 122.253722 A8 117.678943 117.416422 117.204680 117.058898 116.968476 A9 123.603315 123.744344 123.843918 123.904027 123.940021 A10 118.707551 118.831606 118.946501 119.034714 119.090871 A11 109.353073 109.335546 109.319172 109.307147 109.296463 A12 109.962188 109.964908 109.976936 109.977825 109.991589 A13 109.962543 109.983974 109.993569 110.010884 110.010261 A14 110.106177 110.086191 110.075216 110.055518 110.048658 A15 110.021031 110.030511 110.032919 110.044947 110.045725 A16 107.415652 107.420098 107.423920 107.425772 107.429726 D1 -177.851683 -178.127849 -178.509697 -178.960410 -179.456358 D2 1.977424 1.737693 1.386403 0.979417 0.516027 D3 -178.694534 -178.995307 -179.202718 -179.586904 -179.791865 D4 -57.682676 -58.017553 -58.241362 -58.656938 -58.868521 D5 60.398555 60.083751 59.877735 59.475473 59.276720 D6 1.478830 1.140945 0.902472 0.473974 0.236061 D7 122.490689 122.118699 121.863828 121.403940 121.159405 D8 -119.428081 -119.779998 -120.017075 -120.463649 -120.695354 D9 -30.000002 -24.000003 -17.999999 -12.000012 -5.999988 D10 153.381917 158.923519 164.319457 169.622497 174.825675 D11 -177.303480 -177.643311 -178.115630 -178.675482 -179.325480 D12 3.874917 3.375231 2.700024 1.890217 0.967069 D13 -1.112406 -0.936130 -0.727786 -0.502799 -0.255226 D14 -179.934009 -179.917588 -179.912132 -179.937100 -179.962678 61 Eigenvalues -- -0.569204 R1 1.366743 R2 1.504926 R3 1.200103 R4 1.386061 R5 1.325628 R6 1.082123 R7 1.082392 R8 1.076277 R9 1.086816 R10 1.091647 R11 1.091610 A1 109.639682 A2 124.724979 A3 125.635339 A4 123.996479 A5 130.053580 A6 107.732887 A7 122.213532 A8 116.932239 A9 123.939106 A10 119.128655 A11 109.298992 A12 109.997634 A13 110.004787 A14 110.045475 A15 110.053831 A16 107.421573 D1 -179.981135 D2 0.027450 D3 179.999341 D4 -59.075857 D5 59.059741 D6 -0.009340 D7 120.915462 D8 -120.948941 D9 0.000023 D10 179.993003 D11 179.969973 D12 -0.028412 D13 -0.022125 D14 179.979490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423488 -0.104202 0.489116 2 8 0 0.808413 0.216305 -0.008560 3 6 0 1.975049 0.198893 0.739652 4 6 0 2.165903 -0.107426 2.015204 5 1 0 3.180887 -0.049569 2.386733 6 1 0 1.378567 -0.404662 2.686117 7 6 0 -1.456683 0.022376 -0.597755 8 1 0 -2.433623 -0.233611 -0.196224 9 1 0 -1.467256 1.042673 -0.985797 10 1 0 -1.207966 -0.640676 -1.428486 11 8 0 -0.637952 -0.435003 1.622616 12 1 0 2.787952 0.494901 0.089606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.366743 0.000000 3 C 2.430558 1.386061 0.000000 4 C 3.005645 2.458293 1.325628 0.000000 5 H 4.073752 3.381827 2.056369 1.082392 0.000000 6 H 2.857357 2.823466 2.123393 1.076277 1.861204 7 C 1.504926 2.348492 3.687356 4.468504 5.515378 8 H 2.127694 3.278481 4.527617 5.105093 6.182901 9 H 2.140127 2.610852 3.941904 4.850627 5.845698 10 H 2.140189 2.610821 3.941736 4.850397 5.845283 11 O 1.200103 2.275282 2.830057 2.850094 3.913561 12 H 3.291182 2.001456 1.082123 2.111319 2.393248 6 7 8 9 10 6 H 0.000000 7 C 4.359451 0.000000 8 H 4.782252 1.086816 0.000000 9 H 4.865844 1.091647 1.784991 0.000000 10 H 4.865780 1.091610 1.785052 1.759792 0.000000 11 O 2.279978 2.410304 2.563820 3.110481 3.110698 12 H 3.088276 4.325814 5.279894 4.423046 4.422838 11 12 11 O 0.000000 12 H 3.866737 0.000000 Symmetry turned off by external request. Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 8.5767499 2.6199424 2.0320813 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19043 -19.12604 -10.31756 -10.24098 -10.18904 Alpha occ. eigenvalues -- -10.16854 -1.12503 -1.04463 -0.79968 -0.75001 Alpha occ. eigenvalues -- -0.66741 -0.54269 -0.51103 -0.49588 -0.49016 Alpha occ. eigenvalues -- -0.45417 -0.42601 -0.41725 -0.40091 -0.38038 Alpha occ. eigenvalues -- -0.36391 -0.28964 -0.26518 Alpha virt. eigenvalues -- -0.02694 0.00052 0.01679 0.02002 0.03363 Alpha virt. eigenvalues -- 0.04594 0.04761 0.05486 0.07425 0.07597 Alpha virt. eigenvalues -- 0.08425 0.08758 0.10454 0.10843 0.12151 Alpha virt. eigenvalues -- 0.13480 0.15205 0.15502 0.16211 0.17713 Alpha virt. eigenvalues -- 0.18600 0.19723 0.20974 0.22152 0.23211 Alpha virt. eigenvalues -- 0.25397 0.26567 0.27852 0.28591 0.29369 Alpha virt. eigenvalues -- 0.30224 0.31943 0.33156 0.34389 0.35831 Alpha virt. eigenvalues -- 0.40551 0.41312 0.43489 0.45482 0.46746 Alpha virt. eigenvalues -- 0.50095 0.51824 0.52069 0.52879 0.55177 Alpha virt. eigenvalues -- 0.55668 0.57258 0.59634 0.60585 0.62641 Alpha virt. eigenvalues -- 0.66607 0.67250 0.68087 0.69929 0.71099 Alpha virt. eigenvalues -- 0.72575 0.74813 0.78425 0.80120 0.80559 Alpha virt. eigenvalues -- 0.81916 0.82797 0.85355 0.87913 0.95984 Alpha virt. eigenvalues -- 0.99378 1.01769 1.03557 1.06220 1.08126 Alpha virt. eigenvalues -- 1.10363 1.10541 1.13525 1.15287 1.16245 Alpha virt. eigenvalues -- 1.17666 1.21926 1.23436 1.30162 1.30457 Alpha virt. eigenvalues -- 1.34974 1.41505 1.43375 1.44006 1.48044 Alpha virt. eigenvalues -- 1.52938 1.54083 1.61996 1.66109 1.67300 Alpha virt. eigenvalues -- 1.68829 1.71783 1.78691 1.82340 1.84795 Alpha virt. eigenvalues -- 1.91715 1.94633 1.96143 2.03079 2.05316 Alpha virt. eigenvalues -- 2.11774 2.13194 2.15817 2.21748 2.22313 Alpha virt. eigenvalues -- 2.26708 2.28923 2.33895 2.35790 2.46202 Alpha virt. eigenvalues -- 2.47226 2.54764 2.57589 2.60058 2.63234 Alpha virt. eigenvalues -- 2.65173 2.71299 2.73291 2.78553 2.82054 Alpha virt. eigenvalues -- 2.82381 2.87602 2.88403 3.03857 3.07633 Alpha virt. eigenvalues -- 3.10475 3.11387 3.14772 3.23191 3.23504 Alpha virt. eigenvalues -- 3.29504 3.32159 3.34485 3.35085 3.40158 Alpha virt. eigenvalues -- 3.42220 3.46313 3.47510 3.47760 3.55985 Alpha virt. eigenvalues -- 3.62429 3.64412 3.65148 3.72507 3.75895 Alpha virt. eigenvalues -- 3.79820 3.95889 4.02012 4.17201 4.18847 Alpha virt. eigenvalues -- 4.26754 4.37554 4.80317 4.98244 5.04796 Alpha virt. eigenvalues -- 5.24095 5.38008 5.83306 6.10026 6.75965 Alpha virt. eigenvalues -- 6.87276 6.87934 6.97404 7.00655 7.10988 Alpha virt. eigenvalues -- 7.21124 7.26515 7.46632 7.52048 23.80140 Alpha virt. eigenvalues -- 23.97110 24.07359 24.16092 49.96402 49.99916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.877601 0.283299 -0.048881 0.010064 0.001635 0.005446 2 O 0.283299 8.278301 0.102036 -0.002404 0.008617 -0.008528 3 C -0.048881 0.102036 4.839041 0.560353 -0.041719 -0.025619 4 C 0.010064 -0.002404 0.560353 4.931970 0.395203 0.414152 5 H 0.001635 0.008617 -0.041719 0.395203 0.579396 -0.035596 6 H 0.005446 -0.008528 -0.025619 0.414152 -0.035596 0.511724 7 C 0.022001 -0.145549 -0.024941 -0.003062 0.000993 0.001130 8 H -0.093611 0.007713 -0.000036 -0.000224 -0.000002 0.000039 9 H -0.013040 0.000959 0.000373 0.000088 -0.000003 0.000008 10 H -0.013015 0.000960 0.000380 0.000087 -0.000003 0.000008 11 O 0.406213 -0.075031 -0.016744 -0.003089 0.003457 -0.013576 12 H 0.007601 -0.063820 0.438351 -0.051397 -0.010465 0.006245 7 8 9 10 11 12 1 C 0.022001 -0.093611 -0.013040 -0.013015 0.406213 0.007601 2 O -0.145549 0.007713 0.000959 0.000960 -0.075031 -0.063820 3 C -0.024941 -0.000036 0.000373 0.000380 -0.016744 0.438351 4 C -0.003062 -0.000224 0.000088 0.000087 -0.003089 -0.051397 5 H 0.000993 -0.000002 -0.000003 -0.000003 0.003457 -0.010465 6 H 0.001130 0.000039 0.000008 0.000008 -0.013576 0.006245 7 C 5.387324 0.470917 0.379580 0.379560 0.004593 0.002702 8 H 0.470917 0.512238 -0.024446 -0.024442 0.001711 0.000020 9 H 0.379580 -0.024446 0.538194 -0.026120 0.000502 0.000015 10 H 0.379560 -0.024442 -0.026120 0.538192 0.000505 0.000016 11 O 0.004593 0.001711 0.000502 0.000505 8.134027 -0.001926 12 H 0.002702 0.000020 0.000015 0.000016 -0.001926 0.571505 Mulliken charges: 1 1 C 0.554686 2 O -0.386555 3 C 0.217406 4 C -0.251740 5 H 0.098486 6 H 0.144566 7 C -0.475247 8 H 0.150124 9 H 0.143889 10 H 0.143873 11 O -0.440641 12 H 0.101153 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.554686 2 O -0.386555 3 C 0.318559 4 C -0.008688 7 C -0.037361 11 O -0.440641 Electronic spatial extent (au): = 706.7989 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3469 Y= 0.5363 Z= -1.8395 Tot= 1.9473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4789 YY= -37.0281 ZZ= -38.4418 XY= -0.0866 XZ= 3.5869 YZ= 0.8038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1707 YY= -1.3785 ZZ= -2.7922 XY= -0.0866 XZ= 3.5869 YZ= 0.8038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.2748 YYY= 3.8147 ZZZ= -77.0816 XYY= -18.1877 XXY= 4.1428 XXZ= -23.5733 XZZ= -7.8559 YZZ= 0.6914 YYZ= -28.4610 XYZ= -1.9075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -487.1756 YYYY= -57.2074 ZZZZ= -355.5382 XXXY= -0.5549 XXXZ= -104.6756 YYYX= -12.1463 YYYZ= 16.2788 ZZZX= -101.5376 ZZZY= 14.4390 XXYY= -107.7964 XXZZ= -143.3905 YYZZ= -73.9343 XXYZ= 4.9805 YYXZ= -44.2068 ZZXY= -8.8302 N-N= 2.291767532641D+02 E-N=-1.175659499590D+03 KE= 3.054016867588D+02 B after Tr= -0.537381 0.161811 1.008711 Rot= -0.147281 0.843665 -0.002919 0.516264 Ang= 196.94 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,7,B9,1,A8,2,D7,0 O,1,B10,7,A9,8,D8,0 H,3,B11,4,A10,5,D9,0 Variables: B1=1.36674274 B2=1.3860608 B3=1.325628 B4=1.08239246 B5=1.07627738 B6=1.50492589 B7=1.08681638 B8=1.09164726 B9=1.09161031 B10=1.20010252 B11=1.08212335 A1=123.99647899 A2=130.05357966 A3=116.93223855 A4=123.93910635 A5=109.63968174 A6=109.29899211 A7=109.99763403 A8=110.0047868 A9=125.63533885 A10=122.21353248 D1=0. D2=179.96997264 D3=-0.02841246 D4=-179.98113463 D5=179.99934143 D6=-59.07585695 D7=59.05974073 D8=-0.00933982 D9=-0.0221252 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C4H6O2 sy n vinyl acetate\\0,1\C,-0.4234879366,-0.1042015852,0.4891162429\O,0.80 84129091,0.2163045222,-0.0085602128\C,1.9750491316,0.1988929738,0.7396 518596\C,2.1659033768,-0.1074263266,2.0152037956\H,3.1808871301,-0.049 5685868,2.3867329241\H,1.3785665255,-0.4046617108,2.6861172036\C,-1.45 66826121,0.022376497,-0.5977548057\H,-2.4336233283,-0.2336105658,-0.19 62235986\H,-1.4672559402,1.0426730776,-0.9857971074\H,-1.2079659612,-0 .6406760297,-1.4284860816\O,-0.6379515179,-0.4350032553,1.6226159936\H ,2.787951887,0.4949009895,0.0896062458\\Version=ES64L-G16RevC.01\HF=-3 06.5692041,-306.5691772,-306.5690973,-306.5689696,-306.5688013,-306.56 86013,-306.5683791,-306.5681465,-306.5679169,-306.5677078,-306.5675428 ,-306.5674469,-306.56744,-306.5675359,-306.5677399,-306.5680529,-306.5 684682,-306.5689733,-306.5695492,-306.5701724,-306.5708185,-306.571464 5,-306.57209,-306.5726802,-306.5732232,-306.5737081,-306.5741245,-306. 5744626,-306.5747134,-306.5748687,-306.5749216,-306.574869,-306.574713 6,-306.5744621,-306.5741235,-306.5737073,-306.573223,-306.5726807,-306 .572091,-306.5714657,-306.5708201,-306.5701739,-306.5695502,-306.56897 45,-306.5684689,-306.5680532,-306.5677398,-306.5675355,-306.5674398,-3 06.5674466,-306.567543,-306.5677082,-306.5679172,-306.5681471,-306.568 3796,-306.5686013,-306.5688014,-306.5689699,-306.5690974,-306.569177,- 306.5692041\RMSD=3.352e-09,9.275e-09,6.992e-09,6.036e-09,3.338e-09,2.5 48e-09,5.086e-09,2.856e-09,8.637e-09,2.851e-09,3.695e-09,5.682e-09,6.6 92e-09,6.613e-09,6.618e-09,7.165e-09,7.828e-09,7.988e-09,7.724e-09,7.1 50e-09,6.626e-09,4.105e-09,6.466e-09,6.245e-09,6.377e-09,7.020e-09,7.0 76e-09,6.170e-09,4.887e-09,4.573e-09,3.680e-09,5.686e-09,6.839e-09,7.0 56e-09,6.887e-09,6.943e-09,6.638e-09,6.246e-09,6.313e-09,6.669e-09,6.6 21e-09,6.601e-09,6.525e-09,2.650e-09,5.763e-09,3.198e-09,5.048e-09,5.9 28e-09,6.597e-09,7.424e-09,5.841e-09,7.058e-09,9.518e-09,8.059e-09,7.8 55e-09,3.797e-09,9.308e-09,8.843e-09,8.692e-09,3.306e-09,5.263e-09\PG= C01 [X(C4H6O2)]\\@ The archive entry for this job was punched. WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 5 hours 31 minutes 58.7 seconds. Elapsed time: 0 days 0 hours 30 minutes 33.6 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 09:25:11 2025.