Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86249/Gau-1020.inp" -scrdir="/home/scan-user-1/run/86249/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1021. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338479.cx1b/rwf --------------------------------------------- # opt=tight mp2/6-311g(d,p) geom=connectivity --------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/7=10,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------- furan_opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.094 -0.34665 0.00002 C 0.7173 0.95773 0.00008 C -0.71731 0.95773 0.00004 C -1.094 -0.34666 -0.00006 O 0. -1.15885 -0.00007 H 2.04806 -0.84554 0.00002 H 1.37194 1.81452 0.00015 H -1.37195 1.81451 0.00007 H -2.04806 -0.84555 -0.00012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3577 estimate D2E/DX2 ! ! R2 R(1,5) 1.3625 estimate D2E/DX2 ! ! R3 R(1,6) 1.0766 estimate D2E/DX2 ! ! R4 R(2,3) 1.4346 estimate D2E/DX2 ! ! R5 R(2,7) 1.0783 estimate D2E/DX2 ! ! R6 R(3,4) 1.3577 estimate D2E/DX2 ! ! R7 R(3,8) 1.0783 estimate D2E/DX2 ! ! R8 R(4,5) 1.3625 estimate D2E/DX2 ! ! R9 R(4,9) 1.0766 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.4822 estimate D2E/DX2 ! ! A2 A(2,1,6) 133.7142 estimate D2E/DX2 ! ! A3 A(5,1,6) 115.8037 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.1084 estimate D2E/DX2 ! ! A5 A(1,2,7) 126.5094 estimate D2E/DX2 ! ! A6 A(3,2,7) 127.3822 estimate D2E/DX2 ! ! A7 A(2,3,4) 106.1083 estimate D2E/DX2 ! ! A8 A(2,3,8) 127.3823 estimate D2E/DX2 ! ! A9 A(4,3,8) 126.5094 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.4822 estimate D2E/DX2 ! ! A11 A(3,4,9) 133.7141 estimate D2E/DX2 ! ! A12 A(5,4,9) 115.8037 estimate D2E/DX2 ! ! A13 A(1,5,4) 106.8189 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0002 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9998 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0002 estimate D2E/DX2 ! ! D6 D(6,1,5,4) -179.9998 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0005 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 179.9998 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 179.9997 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 0.0001 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0007 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.9998 estimate D2E/DX2 ! ! D13 D(8,3,4,5) -179.9997 estimate D2E/DX2 ! ! D14 D(8,3,4,9) -0.0002 estimate D2E/DX2 ! ! D15 D(3,4,5,1) -0.0006 estimate D2E/DX2 ! ! D16 D(9,4,5,1) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094002 -0.346652 0.000015 2 6 0 0.717301 0.957730 0.000078 3 6 0 -0.717306 0.957727 0.000037 4 6 0 -1.094000 -0.346658 -0.000060 5 8 0 0.000003 -1.158852 -0.000067 6 1 0 2.048064 -0.845543 0.000017 7 1 0 1.371939 1.814516 0.000149 8 1 0 -1.371948 1.814509 0.000069 9 1 0 -2.048060 -0.845553 -0.000123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357688 0.000000 3 C 2.232093 1.434607 0.000000 4 C 2.188002 2.232093 1.357689 0.000000 5 O 1.362535 2.234823 2.234824 1.362535 0.000000 6 H 1.076627 2.241143 3.301372 3.181423 2.071887 7 H 2.178967 1.078255 2.258104 3.278952 3.274618 8 H 3.278952 2.258104 1.078254 2.178967 3.274618 9 H 3.181424 3.301371 2.241144 1.076627 2.071888 6 7 8 9 6 H 0.000000 7 H 2.744642 0.000000 8 H 4.332708 2.743887 0.000000 9 H 4.096124 4.332708 2.744642 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094001 0.346653 0.000015 2 6 0 -0.717302 -0.957729 0.000078 3 6 0 0.717305 -0.957728 0.000037 4 6 0 1.094001 0.346656 -0.000060 5 8 0 -0.000001 1.158852 -0.000067 6 1 0 -2.048063 0.845546 0.000017 7 1 0 -1.371941 -1.814514 0.000149 8 1 0 1.371946 -1.814511 0.000069 9 1 0 2.048061 0.845550 -0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4779813 9.2897787 4.6914682 Standard basis: 6-311G(d,p) (5D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 192 primitive gaussians, 119 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9615939821 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 5.32D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22428064. 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(RHF) = -228.679104027 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0010 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 114 NBasis= 114 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 109 NOA= 13 NOB= 13 NVA= 96 NVB= 96 **** Warning!!: The largest alpha MO coefficient is 0.16094951D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3324528519D-01 E2= -0.9840351024D-01 alpha-beta T2 = 0.1820797783D+00 E2= -0.5518576586D+00 beta-beta T2 = 0.3324528519D-01 E2= -0.9840351024D-01 ANorm= 0.1117394446D+01 E2 = -0.7486646791D+00 EUMP2 = -0.22942776870601D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=22388196. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.52D-03 Max=9.65D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.56D-03 Max=2.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.97D-04 Max=1.83D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.80D-04 Max=5.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.36D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.14D-05 Max=2.61D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.44D-06 Max=8.56D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.75D-06 Max=1.83D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.85D-07 Max=3.47D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.64D-08 Max=5.56D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.64D-09 Max=8.26D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.31D-09 Max=1.92D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.89D-10 Max=2.45D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.38D-11 Max=2.16D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.61737 -11.28646 -11.28641 -11.22982 -11.22886 Alpha occ. eigenvalues -- -1.45607 -1.08270 -1.00383 -0.80534 -0.77955 Alpha occ. eigenvalues -- -0.73787 -0.62938 -0.60826 -0.57633 -0.56296 Alpha occ. eigenvalues -- -0.53830 -0.39565 -0.31908 Alpha virt. eigenvalues -- 0.15688 0.16680 0.18769 0.19763 0.20999 Alpha virt. eigenvalues -- 0.22892 0.31928 0.35664 0.40761 0.46785 Alpha virt. eigenvalues -- 0.48195 0.54366 0.57285 0.57935 0.58617 Alpha virt. eigenvalues -- 0.61612 0.66818 0.68164 0.68351 0.73904 Alpha virt. eigenvalues -- 0.75583 0.77947 0.82627 0.83705 0.84861 Alpha virt. eigenvalues -- 0.94376 0.94653 0.99936 1.02858 1.05580 Alpha virt. eigenvalues -- 1.09955 1.11659 1.20147 1.23561 1.32444 Alpha virt. eigenvalues -- 1.36101 1.37993 1.41120 1.46855 1.60439 Alpha virt. eigenvalues -- 1.70558 1.72590 1.74676 1.80837 1.83919 Alpha virt. eigenvalues -- 1.85407 1.88963 1.93195 1.94041 1.96540 Alpha virt. eigenvalues -- 2.03737 2.10656 2.14236 2.15366 2.18975 Alpha virt. eigenvalues -- 2.28962 2.31045 2.33962 2.48004 2.53680 Alpha virt. eigenvalues -- 2.60107 2.61128 2.73156 2.85877 2.86035 Alpha virt. eigenvalues -- 2.95700 2.95867 2.97139 2.99132 3.02037 Alpha virt. eigenvalues -- 3.02780 3.05010 3.11566 3.34398 3.39485 Alpha virt. eigenvalues -- 3.44220 3.53503 3.56911 3.57588 3.72891 Alpha virt. eigenvalues -- 3.83383 3.84721 3.92179 4.33939 4.37399 Alpha virt. eigenvalues -- 4.42356 4.47933 4.76110 5.38317 5.86903 Alpha virt. eigenvalues -- 6.34711 24.76791 24.97677 25.32460 25.39541 Alpha virt. eigenvalues -- 51.55282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.776966 0.616773 -0.115316 -0.159929 0.331120 0.432032 2 C 0.616773 4.967213 0.442599 -0.115316 -0.075571 -0.038678 3 C -0.115316 0.442599 4.967213 0.616773 -0.075571 0.004605 4 C -0.159929 -0.115316 0.616773 4.776966 0.331120 0.002421 5 O 0.331120 -0.075571 -0.075571 0.331120 7.871440 -0.020057 6 H 0.432032 -0.038678 0.004605 0.002421 -0.020057 0.499425 7 H -0.027868 0.425656 -0.031938 0.006059 0.002880 -0.000636 8 H 0.006059 -0.031938 0.425656 -0.027868 0.002880 -0.000111 9 H 0.002421 0.004605 -0.038678 0.432032 -0.020057 -0.000282 7 8 9 1 C -0.027868 0.006059 0.002421 2 C 0.425656 -0.031938 0.004605 3 C -0.031938 0.425656 -0.038678 4 C 0.006059 -0.027868 0.432032 5 O 0.002880 0.002880 -0.020057 6 H -0.000636 -0.000111 -0.000282 7 H 0.516905 -0.001355 -0.000111 8 H -0.001355 0.516905 -0.000636 9 H -0.000111 -0.000636 0.499425 Mulliken charges: 1 1 C 0.137743 2 C -0.195343 3 C -0.195344 4 C 0.137743 5 O -0.348183 6 H 0.121283 7 H 0.110409 8 H 0.110409 9 H 0.121283 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259026 2 C -0.084934 3 C -0.084935 4 C 0.259026 5 O -0.348183 Electronic spatial extent (au): = 290.7669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8042 Z= 0.0000 Tot= 0.8042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6171 YY= -28.2143 ZZ= -32.3487 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4430 YY= -0.1543 ZZ= -4.2887 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.6006 ZZZ= -0.0006 XYY= 0.0000 XXY= 4.8954 XXZ= -0.0003 XZZ= 0.0000 YZZ= 3.4921 YYZ= 0.0006 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.3261 YYYY= -162.9501 ZZZZ= -34.9557 XXXY= 0.0000 XXXZ= 0.0011 YYYX= 0.0000 YYYZ= 0.0032 ZZZX= 0.0029 ZZZY= 0.0044 XXYY= -46.3610 XXZZ= -41.1813 YYZZ= -36.1620 XXYZ= 0.0003 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 1.609615939821D+02 E-N=-8.574343778054D+02 KE= 2.284414922632D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002117587 -0.009216710 -0.000000489 2 6 -0.004190210 0.009912226 0.000001028 3 6 0.004190404 0.009910650 -0.000000172 4 6 0.002117546 -0.009215681 0.000000641 5 8 0.000000046 -0.001202431 -0.000001003 6 1 0.001019190 -0.000996903 -0.000000057 7 1 0.000815254 0.000902708 0.000000173 8 1 -0.000815550 0.000903131 -0.000000171 9 1 -0.001019093 -0.000996990 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.009912226 RMS 0.003938915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010700437 RMS 0.002650909 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01967 0.02153 0.02224 0.02401 0.02538 Eigenvalues --- 0.02560 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22906 0.36206 0.36206 0.36405 Eigenvalues --- 0.36405 0.38460 0.45686 0.49491 0.52731 Eigenvalues --- 0.53334 RFO step: Lambda=-5.61070670D-04 EMin= 1.96667067D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00716247 RMS(Int)= 0.00001799 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56566 0.01070 0.00000 0.02022 0.02022 2.58588 R2 2.57482 -0.00142 0.00000 -0.00331 -0.00332 2.57149 R3 2.03453 0.00137 0.00000 0.00374 0.00374 2.03827 R4 2.71101 -0.00226 0.00000 -0.00461 -0.00459 2.70642 R5 2.03761 0.00121 0.00000 0.00334 0.00334 2.04095 R6 2.56566 0.01070 0.00000 0.02021 0.02022 2.58588 R7 2.03760 0.00121 0.00000 0.00334 0.00334 2.04095 R8 2.57482 -0.00142 0.00000 -0.00331 -0.00332 2.57149 R9 2.03453 0.00137 0.00000 0.00374 0.00374 2.03827 A1 1.92828 0.00209 0.00000 0.00872 0.00872 1.93700 A2 2.33375 -0.00063 0.00000 -0.00176 -0.00175 2.33200 A3 2.02116 -0.00146 0.00000 -0.00697 -0.00696 2.01419 A4 1.85194 -0.00155 0.00000 -0.00484 -0.00482 1.84712 A5 2.20801 0.00067 0.00000 0.00179 0.00178 2.20978 A6 2.22324 0.00088 0.00000 0.00305 0.00304 2.22628 A7 1.85194 -0.00155 0.00000 -0.00484 -0.00482 1.84712 A8 2.22324 0.00088 0.00000 0.00305 0.00304 2.22628 A9 2.20801 0.00067 0.00000 0.00179 0.00178 2.20978 A10 1.92828 0.00209 0.00000 0.00872 0.00872 1.93700 A11 2.33375 -0.00063 0.00000 -0.00176 -0.00175 2.33200 A12 2.02116 -0.00146 0.00000 -0.00697 -0.00697 2.01419 A13 1.86434 -0.00109 0.00000 -0.00777 -0.00780 1.85654 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.010700 0.000015 NO RMS Force 0.002651 0.000010 NO Maximum Displacement 0.015234 0.000060 NO RMS Displacement 0.007162 0.000040 NO Predicted change in Energy=-2.808255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089417 -0.350685 0.000012 2 6 0 0.716086 0.965791 0.000084 3 6 0 -0.716091 0.965788 0.000031 4 6 0 -1.089415 -0.350690 -0.000054 5 8 0 0.000003 -1.166092 -0.000076 6 1 0 2.043699 -0.853420 0.000012 7 1 0 1.374405 1.821984 0.000160 8 1 0 -1.374415 1.821977 0.000058 9 1 0 -2.043694 -0.853430 -0.000113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368388 0.000000 3 C 2.234492 1.432177 0.000000 4 C 2.178831 2.234492 1.368388 0.000000 5 O 1.360776 2.248933 2.248933 1.360776 0.000000 6 H 1.078609 2.252129 3.305443 3.173190 2.067476 7 H 2.191280 1.080024 2.259037 3.284954 3.289009 8 H 3.284954 2.259037 1.080024 2.191281 3.289009 9 H 3.173190 3.305443 2.252129 1.078609 2.067476 6 7 8 9 6 H 0.000000 7 H 2.757851 0.000000 8 H 4.340651 2.748820 0.000000 9 H 4.087393 4.340650 2.757850 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089416 0.350399 0.000014 2 6 0 -0.716088 -0.966078 0.000085 3 6 0 0.716088 -0.966079 0.000032 4 6 0 1.089416 0.350399 -0.000053 5 8 0 0.000000 1.165803 -0.000074 6 1 0 -2.043696 0.853136 0.000013 7 1 0 -1.374410 -1.822270 0.000162 8 1 0 1.374410 -1.822270 0.000059 9 1 0 2.043697 0.853135 -0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5324071 9.1568990 4.6704403 Standard basis: 6-311G(d,p) (5D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 192 primitive gaussians, 119 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6310854302 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 5.45D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22428010. 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(RHF) = -228.677864329 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0013 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 114 NBasis= 114 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 109 NOA= 13 NOB= 13 NVA= 96 NVB= 96 **** Warning!!: The largest alpha MO coefficient is 0.15853356D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3345497265D-01 E2= -0.9861954168D-01 alpha-beta T2 = 0.1832075568D+00 E2= -0.5529107061D+00 beta-beta T2 = 0.3345497265D-01 E2= -0.9861954168D-01 ANorm= 0.1118086536D+01 E2 = -0.7501497895D+00 EUMP2 = -0.22942801411894D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=22388196. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.52D-03 Max=9.70D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.57D-03 Max=2.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.01D-04 Max=1.84D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.85D-04 Max=5.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.58D-05 Max=1.40D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.23D-05 Max=2.69D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.83D-06 Max=8.45D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.79D-06 Max=1.70D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.86D-07 Max=3.49D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.67D-08 Max=5.63D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.88D-09 Max=8.32D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-09 Max=2.05D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.94D-10 Max=2.54D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.43D-11 Max=2.22D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001477678 -0.002055258 -0.000000212 2 6 -0.001565879 0.000077074 -0.000000700 3 6 0.001565868 0.000076909 0.000001095 4 6 -0.001477811 -0.002055014 -0.000001561 5 8 0.000000104 0.004351503 0.000001419 6 1 0.000251084 0.000245076 0.000000051 7 1 0.000287479 -0.000442668 -0.000000169 8 1 -0.000287463 -0.000442662 0.000000266 9 1 -0.000251059 0.000245040 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351503 RMS 0.001178030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002401433 RMS 0.000686525 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-04 DEPred=-2.81D-04 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.0454D-01 1.0811D-01 Trust test= 8.74D-01 RLast= 3.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01967 0.02153 0.02229 0.02402 0.02538 Eigenvalues --- 0.02560 0.15838 0.16000 0.16000 0.16117 Eigenvalues --- 0.22000 0.26732 0.36206 0.36247 0.36405 Eigenvalues --- 0.36475 0.38530 0.45500 0.45618 0.52733 Eigenvalues --- 0.55576 RFO step: Lambda=-5.48231464D-05 EMin= 1.96709139D-02 Quartic linear search produced a step of -0.10689. Iteration 1 RMS(Cart)= 0.00237762 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58588 -0.00001 -0.00216 0.00409 0.00193 2.58781 R2 2.57149 -0.00091 0.00036 -0.00226 -0.00190 2.56960 R3 2.03827 0.00011 -0.00040 0.00102 0.00062 2.03890 R4 2.70642 -0.00004 0.00049 -0.00097 -0.00048 2.70594 R5 2.04095 -0.00018 -0.00036 0.00024 -0.00011 2.04083 R6 2.58588 -0.00001 -0.00216 0.00409 0.00193 2.58781 R7 2.04095 -0.00018 -0.00036 0.00024 -0.00011 2.04083 R8 2.57149 -0.00091 0.00036 -0.00226 -0.00190 2.56960 R9 2.03827 0.00011 -0.00040 0.00102 0.00062 2.03890 A1 1.93700 -0.00166 -0.00093 -0.00480 -0.00573 1.93127 A2 2.33200 0.00049 0.00019 0.00102 0.00121 2.33320 A3 2.01419 0.00117 0.00074 0.00378 0.00452 2.01871 A4 1.84712 0.00046 0.00052 0.00123 0.00174 1.84886 A5 2.20978 -0.00074 -0.00019 -0.00357 -0.00376 2.20602 A6 2.22628 0.00028 -0.00033 0.00235 0.00202 2.22830 A7 1.84712 0.00046 0.00051 0.00123 0.00174 1.84886 A8 2.22628 0.00028 -0.00033 0.00234 0.00202 2.22830 A9 2.20978 -0.00074 -0.00019 -0.00357 -0.00376 2.20602 A10 1.93700 -0.00166 -0.00093 -0.00480 -0.00573 1.93127 A11 2.33200 0.00049 0.00019 0.00102 0.00121 2.33320 A12 2.01419 0.00117 0.00074 0.00378 0.00452 2.01871 A13 1.85654 0.00240 0.00083 0.00714 0.00798 1.86452 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D16 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.002401 0.000015 NO RMS Force 0.000687 0.000010 NO Maximum Displacement 0.008476 0.000060 NO RMS Displacement 0.002376 0.000040 NO Predicted change in Energy=-3.085162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091857 -0.351154 0.000015 2 6 0 0.715959 0.965653 0.000078 3 6 0 -0.715963 0.965649 0.000038 4 6 0 -1.091855 -0.351159 -0.000061 5 8 0 0.000003 -1.161607 -0.000067 6 1 0 2.046697 -0.853534 0.000017 7 1 0 1.375972 1.820464 0.000149 8 1 0 -1.375981 1.820457 0.000070 9 1 0 -2.046693 -0.853544 -0.000124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369408 0.000000 3 C 2.236556 1.431922 0.000000 4 C 2.183711 2.236556 1.369408 0.000000 5 O 1.359771 2.244510 2.244510 1.359771 0.000000 6 H 1.078937 2.253953 3.307827 3.178504 2.069750 7 H 2.190124 1.079963 2.259846 3.287266 3.284210 8 H 3.287266 2.259846 1.079963 2.190124 3.284210 9 H 3.178504 3.307827 2.253953 1.078937 2.069750 6 7 8 9 6 H 0.000000 7 H 2.756835 0.000000 8 H 4.343381 2.751954 0.000000 9 H 4.093389 4.343380 2.756834 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091856 0.351571 0.000015 2 6 0 -0.715961 -0.965236 0.000078 3 6 0 0.715961 -0.965237 0.000038 4 6 0 1.091856 0.351571 -0.000061 5 8 0 0.000000 1.162021 -0.000067 6 1 0 -2.046695 0.853954 0.000017 7 1 0 -1.375977 -1.820046 0.000148 8 1 0 1.375977 -1.820046 0.000070 9 1 0 2.046695 0.853953 -0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5043027 9.1857362 4.6711523 Standard basis: 6-311G(d,p) (5D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 192 primitive gaussians, 119 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6390523663 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 5.47D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22428038. 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(RHF) = -228.677902019 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0013 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 114 NBasis= 114 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 109 NOA= 13 NOB= 13 NVA= 96 NVB= 96 **** Warning!!: The largest alpha MO coefficient is 0.15876104D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3346595214D-01 E2= -0.9863091735D-01 alpha-beta T2 = 0.1832201785D+00 E2= -0.5528804842D+00 beta-beta T2 = 0.3346595214D-01 E2= -0.9863091735D-01 ANorm= 0.1118102000D+01 E2 = -0.7501423189D+00 EUMP2 = -0.22942804433816D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=22388196. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.51D-03 Max=9.63D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.56D-03 Max=2.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.99D-04 Max=1.84D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.85D-04 Max=5.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.54D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.21D-05 Max=2.67D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.75D-06 Max=8.36D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.78D-06 Max=1.70D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.85D-07 Max=3.45D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.64D-08 Max=5.60D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.82D-09 Max=8.22D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-09 Max=2.03D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.94D-10 Max=2.56D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.45D-11 Max=2.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000525440 -0.000162758 0.000000096 2 6 -0.000844359 -0.000078970 0.000000583 3 6 0.000844342 -0.000078897 -0.000000984 4 6 0.000525349 -0.000162720 0.000001304 5 8 0.000000067 0.000451170 -0.000001038 6 1 -0.000195760 0.000153217 -0.000000016 7 1 0.000060660 -0.000137105 0.000000124 8 1 -0.000060626 -0.000137140 -0.000000262 9 1 0.000195767 0.000153203 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844359 RMS 0.000299102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931680 RMS 0.000231627 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.02D-05 DEPred=-3.09D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 5.0454D-01 4.5641D-02 Trust test= 9.80D-01 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01965 0.02152 0.02227 0.02400 0.02538 Eigenvalues --- 0.02560 0.14536 0.16000 0.16000 0.16037 Eigenvalues --- 0.22000 0.26954 0.36206 0.36260 0.36405 Eigenvalues --- 0.36562 0.41540 0.45658 0.46094 0.52731 Eigenvalues --- 0.56253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.09985095D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97796 0.02204 Iteration 1 RMS(Cart)= 0.00069362 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58781 -0.00025 -0.00004 -0.00010 -0.00014 2.58767 R2 2.56960 -0.00059 0.00004 -0.00137 -0.00132 2.56827 R3 2.03890 -0.00024 -0.00001 -0.00056 -0.00058 2.03832 R4 2.70594 -0.00093 0.00001 -0.00232 -0.00231 2.70363 R5 2.04083 -0.00007 0.00000 -0.00018 -0.00018 2.04065 R6 2.58781 -0.00025 -0.00004 -0.00010 -0.00014 2.58767 R7 2.04083 -0.00007 0.00000 -0.00018 -0.00018 2.04065 R8 2.56960 -0.00059 0.00004 -0.00137 -0.00132 2.56827 R9 2.03890 -0.00024 -0.00001 -0.00056 -0.00058 2.03832 A1 1.93127 0.00016 0.00013 0.00006 0.00019 1.93145 A2 2.33320 -0.00012 -0.00003 -0.00048 -0.00051 2.33270 A3 2.01871 -0.00003 -0.00010 0.00042 0.00032 2.01903 A4 1.84886 -0.00005 -0.00004 0.00000 -0.00004 1.84882 A5 2.20602 -0.00011 0.00008 -0.00116 -0.00108 2.20494 A6 2.22830 0.00016 -0.00004 0.00116 0.00111 2.22942 A7 1.84886 -0.00005 -0.00004 0.00000 -0.00004 1.84882 A8 2.22830 0.00016 -0.00004 0.00116 0.00111 2.22942 A9 2.20602 -0.00011 0.00008 -0.00116 -0.00108 2.20494 A10 1.93127 0.00016 0.00013 0.00006 0.00019 1.93145 A11 2.33320 -0.00012 -0.00003 -0.00048 -0.00051 2.33270 A12 2.01871 -0.00003 -0.00010 0.00042 0.00032 2.01903 A13 1.86452 -0.00022 -0.00018 -0.00012 -0.00030 1.86423 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000932 0.000015 NO RMS Force 0.000232 0.000010 NO Maximum Displacement 0.001553 0.000060 NO RMS Displacement 0.000694 0.000040 NO Predicted change in Energy=-2.464143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091174 -0.351108 0.000013 2 6 0 0.715347 0.965643 0.000084 3 6 0 -0.715352 0.965640 0.000031 4 6 0 -1.091172 -0.351113 -0.000054 5 8 0 0.000003 -1.161305 -0.000075 6 1 0 2.045979 -0.852900 0.000012 7 1 0 1.376254 1.819642 0.000160 8 1 0 -1.376263 1.819635 0.000058 9 1 0 -2.045975 -0.852910 -0.000113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369335 0.000000 3 C 2.235477 1.430699 0.000000 4 C 2.182346 2.235477 1.369335 0.000000 5 O 1.359071 2.244020 2.244020 1.359071 0.000000 6 H 1.078633 2.253371 3.306363 3.177028 2.069090 7 H 2.189390 1.079867 2.259233 3.286392 3.283309 8 H 3.286392 2.259233 1.079867 2.189390 3.283309 9 H 3.177028 3.306363 2.253371 1.078633 2.069090 6 7 8 9 6 H 0.000000 7 H 2.755179 0.000000 8 H 4.342141 2.752517 0.000000 9 H 4.091955 4.342141 2.755179 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091173 0.351594 0.000014 2 6 0 -0.715349 -0.965158 0.000085 3 6 0 0.715349 -0.965158 0.000032 4 6 0 1.091173 0.351594 -0.000053 5 8 0 0.000000 1.161789 -0.000074 6 1 0 -2.045977 0.853388 0.000014 7 1 0 -1.376258 -1.819156 0.000161 8 1 0 1.376259 -1.819156 0.000059 9 1 0 2.045977 0.853388 -0.000112 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5152451 9.1891309 4.6746725 Standard basis: 6-311G(d,p) (5D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 192 primitive gaussians, 119 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6990450839 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 5.45D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22428038. 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(RHF) = -228.677967786 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0013 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 114 NBasis= 114 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 109 NOA= 13 NOB= 13 NVA= 96 NVB= 96 **** Warning!!: The largest alpha MO coefficient is 0.15914965D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3345702633D-01 E2= -0.9863503312D-01 alpha-beta T2 = 0.1831309569D+00 E2= -0.5528091995D+00 beta-beta T2 = 0.3345702633D-01 E2= -0.9863503312D-01 ANorm= 0.1118054117D+01 E2 = -0.7500792658D+00 EUMP2 = -0.22942804705160D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=22388196. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.50D-03 Max=9.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.56D-03 Max=2.64D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.97D-04 Max=1.83D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.84D-04 Max=5.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.53D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.21D-05 Max=2.66D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.72D-06 Max=8.30D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.78D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.84D-07 Max=3.43D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.63D-08 Max=5.58D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.79D-09 Max=8.18D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.35D-09 Max=2.02D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.93D-10 Max=2.56D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.44D-11 Max=2.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059395 -0.000013230 -0.000000147 2 6 -0.000047700 0.000010649 -0.000000623 3 6 0.000047706 0.000010676 0.000001028 4 6 0.000059360 -0.000013229 -0.000001350 5 8 0.000000021 -0.000002184 0.000001124 6 1 0.000002511 0.000038218 0.000000024 7 1 0.000046532 -0.000034554 -0.000000140 8 1 -0.000046527 -0.000034559 0.000000272 9 1 -0.000002508 0.000038212 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059395 RMS 0.000028442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065224 RMS 0.000027338 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.71D-06 DEPred=-2.46D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-03 DXNew= 5.0454D-01 1.1734D-02 Trust test= 1.10D+00 RLast= 3.91D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01965 0.02151 0.02227 0.02400 0.02538 Eigenvalues --- 0.02560 0.12411 0.16000 0.16000 0.16029 Eigenvalues --- 0.22000 0.28493 0.36206 0.36323 0.36405 Eigenvalues --- 0.36540 0.41506 0.45649 0.46420 0.52731 Eigenvalues --- 0.55851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.96332385D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11415 -0.11117 -0.00298 Iteration 1 RMS(Cart)= 0.00025431 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58767 -0.00003 -0.00001 -0.00001 -0.00002 2.58765 R2 2.56827 -0.00003 -0.00016 0.00004 -0.00012 2.56816 R3 2.03832 -0.00002 -0.00006 0.00001 -0.00005 2.03827 R4 2.70363 -0.00003 -0.00027 0.00013 -0.00013 2.70349 R5 2.04065 0.00000 -0.00002 0.00002 0.00000 2.04065 R6 2.58767 -0.00003 -0.00001 -0.00001 -0.00002 2.58765 R7 2.04065 0.00000 -0.00002 0.00002 0.00000 2.04065 R8 2.56827 -0.00003 -0.00016 0.00004 -0.00012 2.56816 R9 2.03832 -0.00002 -0.00006 0.00001 -0.00005 2.03827 A1 1.93145 0.00003 0.00000 0.00010 0.00010 1.93156 A2 2.33270 -0.00005 -0.00005 -0.00027 -0.00033 2.33237 A3 2.01903 0.00002 0.00005 0.00018 0.00023 2.01926 A4 1.84882 -0.00001 0.00000 -0.00004 -0.00004 1.84878 A5 2.20494 -0.00005 -0.00013 -0.00032 -0.00045 2.20449 A6 2.22942 0.00007 0.00013 0.00036 0.00050 2.22992 A7 1.84882 -0.00001 0.00000 -0.00004 -0.00004 1.84878 A8 2.22942 0.00007 0.00013 0.00036 0.00050 2.22992 A9 2.20494 -0.00005 -0.00013 -0.00032 -0.00045 2.20449 A10 1.93145 0.00003 0.00000 0.00010 0.00010 1.93156 A11 2.33270 -0.00005 -0.00005 -0.00027 -0.00033 2.33237 A12 2.01903 0.00002 0.00005 0.00018 0.00023 2.01926 A13 1.86423 -0.00004 -0.00001 -0.00010 -0.00011 1.86411 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D16 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000065 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.000734 0.000060 NO RMS Displacement 0.000254 0.000040 NO Predicted change in Energy=-8.980318D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091078 -0.351098 0.000016 2 6 0 0.715311 0.965660 0.000077 3 6 0 -0.715316 0.965657 0.000040 4 6 0 -1.091076 -0.351104 -0.000062 5 8 0 0.000003 -1.161321 -0.000064 6 1 0 2.046002 -0.852608 0.000018 7 1 0 1.376642 1.819332 0.000145 8 1 0 -1.376651 1.819325 0.000074 9 1 0 -2.045998 -0.852618 -0.000127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369326 0.000000 3 C 2.235375 1.430627 0.000000 4 C 2.182154 2.235375 1.369326 0.000000 5 O 1.359009 2.244040 2.244040 1.359009 0.000000 6 H 1.078606 2.253184 3.306201 3.176911 2.069158 7 H 2.189135 1.079868 2.259436 3.286400 3.283204 8 H 3.286400 2.259436 1.079868 2.189135 3.283204 9 H 3.176911 3.306201 2.253184 1.078606 2.069158 6 7 8 9 6 H 0.000000 7 H 2.754506 0.000000 8 H 4.342094 2.753294 0.000000 9 H 4.092000 4.342094 2.754506 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091077 0.351588 0.000015 2 6 0 -0.715314 -0.965171 0.000076 3 6 0 0.715314 -0.965171 0.000039 4 6 0 1.091077 0.351588 -0.000063 5 8 0 0.000000 1.161809 -0.000064 6 1 0 -2.046000 0.853101 0.000017 7 1 0 -1.376647 -1.818841 0.000145 8 1 0 1.376647 -1.818841 0.000073 9 1 0 2.046000 0.853101 -0.000128 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5159427 9.1894712 4.6749290 Standard basis: 6-311G(d,p) (5D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 192 primitive gaussians, 119 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7035396717 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 5.45D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22428038. 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(RHF) = -228.677974787 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0013 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 114 NBasis= 114 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 109 NOA= 13 NOB= 13 NVA= 96 NVB= 96 **** Warning!!: The largest alpha MO coefficient is 0.15920275D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3345597528D-01 E2= -0.9863487431D-01 alpha-beta T2 = 0.1831231513D+00 E2= -0.5528025993D+00 beta-beta T2 = 0.3345597528D-01 E2= -0.9863487431D-01 ANorm= 0.1118049687D+01 E2 = -0.7500723479D+00 EUMP2 = -0.22942804713504D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=22388196. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.50D-03 Max=9.61D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.56D-03 Max=2.64D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.97D-04 Max=1.83D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.84D-04 Max=5.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.53D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.21D-05 Max=2.66D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.71D-06 Max=8.29D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.78D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.84D-07 Max=3.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.62D-08 Max=5.58D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.79D-09 Max=8.18D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.35D-09 Max=2.02D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.93D-10 Max=2.56D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.44D-11 Max=2.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004372 0.000011435 0.000000226 2 6 0.000015079 0.000006900 0.000000937 3 6 -0.000015075 0.000006900 -0.000001553 4 6 0.000004370 0.000011435 0.000002047 5 8 -0.000000004 -0.000029810 -0.000001706 6 1 0.000009618 0.000006648 -0.000000028 7 1 0.000015192 -0.000010077 0.000000205 8 1 -0.000015193 -0.000010077 -0.000000411 9 1 -0.000009616 0.000006646 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029810 RMS 0.000009976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025392 RMS 0.000009693 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.34D-08 DEPred=-8.98D-08 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.14D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01965 0.02151 0.02229 0.02401 0.02538 Eigenvalues --- 0.02560 0.09329 0.15986 0.16000 0.16000 Eigenvalues --- 0.22000 0.26898 0.36206 0.36295 0.36405 Eigenvalues --- 0.36629 0.41501 0.45648 0.48925 0.52731 Eigenvalues --- 0.59193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.55261 -0.61568 0.06032 0.00275 Iteration 1 RMS(Cart)= 0.00011908 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58765 0.00000 -0.00001 -0.00001 -0.00001 2.58764 R2 2.56816 0.00002 0.00002 0.00001 0.00003 2.56819 R3 2.03827 0.00001 0.00001 0.00001 0.00002 2.03829 R4 2.70349 0.00003 0.00007 0.00000 0.00007 2.70356 R5 2.04065 0.00000 0.00001 -0.00001 0.00000 2.04066 R6 2.58765 0.00000 -0.00001 -0.00001 -0.00001 2.58764 R7 2.04065 0.00000 0.00001 -0.00001 0.00000 2.04066 R8 2.56816 0.00002 0.00002 0.00001 0.00003 2.56819 R9 2.03827 0.00001 0.00001 0.00001 0.00002 2.03829 A1 1.93156 0.00001 0.00006 0.00000 0.00006 1.93161 A2 2.33237 -0.00002 -0.00015 0.00001 -0.00014 2.33223 A3 2.01926 0.00001 0.00009 -0.00001 0.00008 2.01934 A4 1.84878 0.00000 -0.00003 0.00000 -0.00002 1.84875 A5 2.20449 -0.00002 -0.00017 -0.00001 -0.00019 2.20431 A6 2.22992 0.00002 0.00020 0.00001 0.00021 2.23013 A7 1.84878 0.00000 -0.00003 0.00000 -0.00002 1.84875 A8 2.22992 0.00002 0.00020 0.00001 0.00021 2.23013 A9 2.20449 -0.00002 -0.00017 -0.00001 -0.00019 2.20431 A10 1.93156 0.00001 0.00006 0.00000 0.00006 1.93161 A11 2.33237 -0.00002 -0.00015 0.00001 -0.00014 2.33223 A12 2.01926 0.00001 0.00009 -0.00001 0.00008 2.01934 A13 1.86411 -0.00001 -0.00007 0.00000 -0.00007 1.86404 D1 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D6 -3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D7 -0.00002 0.00000 -0.00002 0.00007 0.00006 0.00004 D8 3.14159 0.00000 -0.00001 0.00003 0.00002 -3.14158 D9 3.14158 0.00000 -0.00001 0.00005 0.00004 -3.14157 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00002 0.00000 0.00002 -0.00010 -0.00007 -0.00005 D12 -3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14158 D13 -3.14158 0.00000 0.00001 -0.00005 -0.00004 3.14156 D14 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D15 -0.00002 0.00000 -0.00002 0.00008 0.00006 0.00005 D16 3.14159 0.00000 -0.00001 0.00003 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000375 0.000060 NO RMS Displacement 0.000119 0.000040 NO Predicted change in Energy=-1.140714D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091063 -0.351087 0.000009 2 6 0 0.715329 0.965673 0.000091 3 6 0 -0.715334 0.965670 0.000021 4 6 0 -1.091061 -0.351092 -0.000045 5 8 0 0.000003 -1.161359 -0.000088 6 1 0 2.046053 -0.852489 0.000007 7 1 0 1.376841 1.819207 0.000176 8 1 0 -1.376850 1.819200 0.000041 9 1 0 -2.046049 -0.852499 -0.000097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369319 0.000000 3 C 2.235379 1.430663 0.000000 4 C 2.182125 2.235379 1.369319 0.000000 5 O 1.359027 2.244094 2.244094 1.359027 0.000000 6 H 1.078615 2.253118 3.306200 3.176930 2.069232 7 H 2.189028 1.079869 2.259584 3.286448 3.283208 8 H 3.286448 2.259584 1.079869 2.189028 3.283208 9 H 3.176930 3.306200 2.253118 1.078615 2.069232 6 7 8 9 6 H 0.000000 7 H 2.754234 0.000000 8 H 4.342141 2.753690 0.000000 9 H 4.092102 4.342141 2.754234 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091062 0.351577 0.000012 2 6 0 -0.715332 -0.965184 0.000095 3 6 0 0.715332 -0.965185 0.000024 4 6 0 1.091062 0.351577 -0.000041 5 8 0 0.000000 1.161846 -0.000085 6 1 0 -2.046051 0.852981 0.000010 7 1 0 -1.376845 -1.818717 0.000180 8 1 0 1.376845 -1.818717 0.000044 9 1 0 2.046051 0.852981 -0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5156985 9.1893922 4.6748496 Standard basis: 6-311G(d,p) (5D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 192 primitive gaussians, 119 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7022376037 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 5.45D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22428038. 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(RHF) = -228.677974787 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0013 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 114 NBasis= 114 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 109 NOA= 13 NOB= 13 NVA= 96 NVB= 96 **** Warning!!: The largest alpha MO coefficient is 0.15920931D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 6 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3345589886D-01 E2= -0.9863447193D-01 alpha-beta T2 = 0.1831242788D+00 E2= -0.5528034641D+00 beta-beta T2 = 0.3345589886D-01 E2= -0.9863447193D-01 ANorm= 0.1118050123D+01 E2 = -0.7500724079D+00 EUMP2 = -0.22942804719453D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=22388196. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.50D-03 Max=9.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.56D-03 Max=2.64D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.97D-04 Max=1.83D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.84D-04 Max=5.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.53D-05 Max=1.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.21D-05 Max=2.66D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.71D-06 Max=8.29D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.78D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.84D-07 Max=3.42D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.62D-08 Max=5.58D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.79D-09 Max=8.18D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.35D-09 Max=2.02D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.93D-10 Max=2.56D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.44D-11 Max=2.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002363 0.000001881 -0.000000597 2 6 -0.000001855 0.000000026 -0.000002356 3 6 0.000001854 0.000000026 0.000003929 4 6 -0.000002358 0.000001881 -0.000005194 5 8 -0.000000003 -0.000002233 0.000004348 6 1 -0.000000407 -0.000000659 0.000000072 7 1 0.000000572 -0.000000132 -0.000000520 8 1 -0.000000572 -0.000000132 0.000001041 9 1 0.000000406 -0.000000659 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005194 RMS 0.000001935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002758 RMS 0.000000965 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.95D-08 DEPred=-1.14D-08 R= 5.22D+00 Trust test= 5.22D+00 RLast= 5.00D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01967 0.02156 0.02266 0.02429 0.02540 Eigenvalues --- 0.02561 0.09030 0.16000 0.16000 0.16084 Eigenvalues --- 0.22000 0.25469 0.36206 0.36294 0.36405 Eigenvalues --- 0.36585 0.41477 0.45648 0.46118 0.52731 Eigenvalues --- 0.56376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.50450 0.77843 -0.31580 0.03146 0.00141 Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58764 0.00000 0.00000 0.00000 0.00000 2.58764 R2 2.56819 0.00000 0.00000 0.00001 0.00000 2.56819 R3 2.03829 0.00000 0.00000 0.00000 0.00000 2.03829 R4 2.70356 0.00000 0.00000 0.00000 0.00000 2.70356 R5 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R6 2.58764 0.00000 0.00000 0.00000 0.00000 2.58764 R7 2.04066 0.00000 0.00000 0.00000 0.00000 2.04066 R8 2.56819 0.00000 0.00000 0.00001 0.00000 2.56819 R9 2.03829 0.00000 0.00000 0.00000 0.00000 2.03829 A1 1.93161 0.00000 0.00000 0.00000 0.00000 1.93161 A2 2.33223 0.00000 -0.00001 0.00001 0.00000 2.33223 A3 2.01934 0.00000 0.00001 -0.00001 0.00000 2.01934 A4 1.84875 0.00000 0.00000 0.00000 0.00000 1.84875 A5 2.20431 0.00000 0.00001 -0.00001 0.00000 2.20430 A6 2.23013 0.00000 0.00000 0.00001 0.00000 2.23013 A7 1.84875 0.00000 0.00000 0.00000 0.00000 1.84875 A8 2.23013 0.00000 0.00000 0.00001 0.00000 2.23013 A9 2.20431 0.00000 0.00001 -0.00001 0.00000 2.20430 A10 1.93161 0.00000 0.00000 0.00000 0.00000 1.93161 A11 2.33223 0.00000 -0.00001 0.00001 0.00000 2.33223 A12 2.01934 0.00000 0.00001 -0.00001 0.00000 2.01934 A13 1.86404 0.00000 0.00000 0.00000 0.00000 1.86404 D1 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00001 0.00000 0.00002 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D6 3.14157 0.00000 0.00002 0.00000 0.00002 -3.14159 D7 0.00004 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 D8 -3.14158 0.00000 -0.00001 0.00000 -0.00002 3.14159 D9 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00005 0.00000 0.00005 0.00001 0.00006 0.00001 D12 3.14158 0.00000 0.00001 0.00000 0.00002 -3.14159 D13 3.14156 0.00000 0.00003 0.00001 0.00003 -3.14159 D14 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D15 0.00005 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 D16 -3.14158 0.00000 -0.00001 0.00000 -0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000050 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-4.363474D-10 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(1,5) 1.359 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0786 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4307 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0799 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3693 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0799 -DE/DX = 0.0 ! ! R8 R(4,5) 1.359 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0786 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6733 -DE/DX = 0.0 ! ! A2 A(2,1,6) 133.627 -DE/DX = 0.0 ! ! A3 A(5,1,6) 115.6997 -DE/DX = 0.0 ! ! A4 A(1,2,3) 105.9258 -DE/DX = 0.0 ! ! A5 A(1,2,7) 126.2974 -DE/DX = 0.0 ! ! A6 A(3,2,7) 127.7768 -DE/DX = 0.0 ! ! A7 A(2,3,4) 105.9258 -DE/DX = 0.0 ! ! A8 A(2,3,8) 127.7768 -DE/DX = 0.0 ! ! A9 A(4,3,8) 126.2974 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.6733 -DE/DX = 0.0 ! ! A11 A(3,4,9) 133.627 -DE/DX = 0.0 ! ! A12 A(5,4,9) 115.6997 -DE/DX = 0.0 ! ! A13 A(1,5,4) 106.8017 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0009 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0008 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.001 -DE/DX = 0.0 ! ! D6 D(6,1,5,4) -180.001 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0023 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0009 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 180.0015 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0031 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -180.0009 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -180.0016 -DE/DX = 0.0 ! ! D14 D(8,3,4,9) 0.0005 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0026 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) 180.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091063 -0.351087 0.000009 2 6 0 0.715329 0.965673 0.000091 3 6 0 -0.715334 0.965670 0.000021 4 6 0 -1.091061 -0.351092 -0.000045 5 8 0 0.000003 -1.161359 -0.000088 6 1 0 2.046053 -0.852489 0.000007 7 1 0 1.376841 1.819207 0.000176 8 1 0 -1.376850 1.819200 0.000041 9 1 0 -2.046049 -0.852499 -0.000097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369319 0.000000 3 C 2.235379 1.430663 0.000000 4 C 2.182125 2.235379 1.369319 0.000000 5 O 1.359027 2.244094 2.244094 1.359027 0.000000 6 H 1.078615 2.253118 3.306200 3.176930 2.069232 7 H 2.189028 1.079869 2.259584 3.286448 3.283208 8 H 3.286448 2.259584 1.079869 2.189028 3.283208 9 H 3.176930 3.306200 2.253118 1.078615 2.069232 6 7 8 9 6 H 0.000000 7 H 2.754234 0.000000 8 H 4.342141 2.753690 0.000000 9 H 4.092102 4.342141 2.754234 0.000000 Stoichiometry C4H4O Framework group C1[X(C4H4O)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091062 0.351577 0.000012 2 6 0 -0.715332 -0.965184 0.000095 3 6 0 0.715332 -0.965185 0.000024 4 6 0 1.091062 0.351577 -0.000041 5 8 0 0.000000 1.161846 -0.000085 6 1 0 -2.046051 0.852981 0.000010 7 1 0 -1.376845 -1.818717 0.000180 8 1 0 1.376845 -1.818717 0.000044 9 1 0 2.046051 0.852981 -0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5156985 9.1893922 4.6748496 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.62033 -11.28790 -11.28786 -11.23164 -11.23065 Alpha occ. eigenvalues -- -1.45947 -1.08141 -1.00188 -0.80566 -0.77912 Alpha occ. eigenvalues -- -0.73777 -0.63088 -0.60902 -0.57317 -0.56652 Alpha occ. eigenvalues -- -0.53743 -0.39529 -0.31591 Alpha virt. eigenvalues -- 0.15507 0.16681 0.18783 0.19751 0.20947 Alpha virt. eigenvalues -- 0.22679 0.31956 0.35820 0.40471 0.46782 Alpha virt. eigenvalues -- 0.48107 0.54289 0.57421 0.57694 0.58503 Alpha virt. eigenvalues -- 0.61758 0.66637 0.68203 0.68375 0.74021 Alpha virt. eigenvalues -- 0.75463 0.77934 0.82572 0.83695 0.84727 Alpha virt. eigenvalues -- 0.93914 0.94423 0.99701 1.02752 1.04697 Alpha virt. eigenvalues -- 1.10004 1.11403 1.19824 1.23538 1.32345 Alpha virt. eigenvalues -- 1.35834 1.37868 1.40902 1.46935 1.60149 Alpha virt. eigenvalues -- 1.70156 1.72334 1.74493 1.80644 1.83892 Alpha virt. eigenvalues -- 1.85132 1.89037 1.92560 1.93696 1.96445 Alpha virt. eigenvalues -- 2.03374 2.10387 2.14115 2.15271 2.18663 Alpha virt. eigenvalues -- 2.28188 2.30815 2.33101 2.47791 2.52959 Alpha virt. eigenvalues -- 2.59527 2.60724 2.72675 2.85481 2.85868 Alpha virt. eigenvalues -- 2.95581 2.95737 2.96608 2.99060 3.01830 Alpha virt. eigenvalues -- 3.01980 3.04266 3.11369 3.34202 3.39293 Alpha virt. eigenvalues -- 3.44526 3.53426 3.56721 3.57636 3.71954 Alpha virt. eigenvalues -- 3.82605 3.82993 3.91813 4.33448 4.37239 Alpha virt. eigenvalues -- 4.42736 4.47643 4.75991 5.38122 5.86888 Alpha virt. eigenvalues -- 6.34715 24.77173 24.98332 25.28061 25.36524 Alpha virt. eigenvalues -- 51.55093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.790264 0.614160 -0.116329 -0.163877 0.332518 0.431281 2 C 0.614160 4.967073 0.443212 -0.116329 -0.073952 -0.038298 3 C -0.116329 0.443212 4.967073 0.614160 -0.073952 0.004559 4 C -0.163877 -0.116329 0.614160 4.790264 0.332518 0.002503 5 O 0.332518 -0.073952 -0.073952 0.332518 7.857942 -0.020214 6 H 0.431281 -0.038298 0.004559 0.002503 -0.020214 0.499497 7 H -0.027848 0.425567 -0.031669 0.006016 0.002742 -0.000535 8 H 0.006016 -0.031669 0.425567 -0.027848 0.002742 -0.000110 9 H 0.002503 0.004559 -0.038298 0.431281 -0.020214 -0.000294 7 8 9 1 C -0.027848 0.006016 0.002503 2 C 0.425567 -0.031669 0.004559 3 C -0.031669 0.425567 -0.038298 4 C 0.006016 -0.027848 0.431281 5 O 0.002742 0.002742 -0.020214 6 H -0.000535 -0.000110 -0.000294 7 H 0.515747 -0.001375 -0.000110 8 H -0.001375 0.515747 -0.000535 9 H -0.000110 -0.000535 0.499497 Mulliken charges: 1 1 C 0.131312 2 C -0.194323 3 C -0.194323 4 C 0.131312 5 O -0.340129 6 H 0.121610 7 H 0.111464 8 H 0.111464 9 H 0.121610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252923 2 C -0.082859 3 C -0.082859 4 C 0.252923 5 O -0.340129 Electronic spatial extent (au): = 291.6440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.7751 Z= 0.0001 Tot= 0.7751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6939 YY= -28.1645 ZZ= -32.4246 XY= 0.0000 XZ= -0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4005 YY= -0.0702 ZZ= -4.3303 XY= 0.0000 XZ= -0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.4987 ZZZ= -0.0007 XYY= 0.0000 XXY= 4.8361 XXZ= -0.0002 XZZ= 0.0000 YZZ= 3.5397 YYZ= 0.0006 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.2801 YYYY= -164.3242 ZZZZ= -35.1401 XXXY= 0.0000 XXXZ= 0.0013 YYYX= 0.0000 YYYZ= 0.0036 ZZZX= 0.0029 ZZZY= 0.0047 XXYY= -46.3709 XXZZ= -41.2396 YYZZ= -36.4961 XXYZ= 0.0004 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 1.607022376037D+02 E-N=-8.568411102006D+02 KE= 2.283845214719D+02 1\1\GINC-CX1-15-38-1\FOpt\RMP2-FC\6-311G(d,p)\C4H4O1\SCAN-USER-1\24-Ja n-2014\0\\# opt=tight mp2/6-311g(d,p) geom=connectivity\\furan_opt\\0, 1\C,1.0910631808,-0.351086812,0.000009086\C,0.7153291062,0.9656732914, 0.0000914486\C,-0.7153339307,0.9656697183,0.0000207507\C,-1.0910614271 ,-0.3510922642,-0.0000447689\O,0.0000029066,-1.161358735,-0.0000879808 \H,2.0460532426,-0.8524892343,0.0000065274\H,1.3768406615,1.8192071859 ,0.0001762342\H,-1.3768497511,1.819200311,0.0000406232\H,-2.0460489796 ,-0.8524994611,-0.0000969204\\Version=ES64L-G09RevD.01\State=1-A\HF=-2 28.6779748\MP2=-229.4280472\RMSD=5.387e-09\RMSF=1.935e-06\Dipole=-0.00 00005,0.2077177,0.0000209\PG=C01 [X(C4H4O1)]\\@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 5 minutes 6.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 16:29:33 2014.