Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86231/Gau-17506.inp" -scrdir="/home/scan-user-1/run/86231/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17507. 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.6338213.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- furan_opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6391 0.96992 0. C 0.74048 0.96992 0. C 1.15522 2.35729 0. C 0.00115 3.11339 -0.00009 O -1.11835 2.2806 -0.00022 H -1.41274 0.20872 -0.00001 H 1.405 0.11123 0.00011 H 2.18181 2.71079 0. H -0.2283 4.17425 -0.00014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 estimate D2E/DX2 ! ! R2 R(1,5) 1.3955 estimate D2E/DX2 ! ! R3 R(1,6) 1.0853 estimate D2E/DX2 ! ! R4 R(2,3) 1.448 estimate D2E/DX2 ! ! R5 R(2,7) 1.0858 estimate D2E/DX2 ! ! R6 R(3,4) 1.3797 estimate D2E/DX2 ! ! R7 R(3,8) 1.0857 estimate D2E/DX2 ! ! R8 R(4,5) 1.3953 estimate D2E/DX2 ! ! R9 R(4,9) 1.0854 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.0851 estimate D2E/DX2 ! ! A2 A(2,1,6) 135.4644 estimate D2E/DX2 ! ! A3 A(5,1,6) 114.4505 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.6433 estimate D2E/DX2 ! ! A5 A(1,2,7) 127.7352 estimate D2E/DX2 ! ! A6 A(3,2,7) 125.6215 estimate D2E/DX2 ! ! A7 A(2,3,4) 106.588 estimate D2E/DX2 ! ! A8 A(2,3,8) 125.6441 estimate D2E/DX2 ! ! A9 A(4,3,8) 127.768 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.1235 estimate D2E/DX2 ! ! A11 A(3,4,9) 135.4359 estimate D2E/DX2 ! ! A12 A(5,4,9) 114.4407 estimate D2E/DX2 ! ! A13 A(1,5,4) 106.5602 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0097 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9973 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.9992 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.0078 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0117 estimate D2E/DX2 ! ! D6 D(6,1,5,4) 179.9964 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0039 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -179.9997 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -179.997 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 0.0071 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0034 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.9989 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 179.9924 estimate D2E/DX2 ! ! D14 D(8,3,4,9) -0.0031 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0092 estimate D2E/DX2 ! ! D16 D(9,4,5,1) -179.9942 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.639098 0.969925 0.000000 2 6 0 0.740484 0.969925 0.000000 3 6 0 1.155218 2.357292 0.000000 4 6 0 0.001152 3.113391 -0.000089 5 8 0 -1.118350 2.280602 -0.000222 6 1 0 -1.412744 0.208720 -0.000011 7 1 0 1.405002 0.111229 0.000105 8 1 0 2.181805 2.710790 -0.000004 9 1 0 -0.228304 4.174253 -0.000139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379582 0.000000 3 C 2.268118 1.448030 0.000000 4 C 2.237044 2.267390 1.379693 0.000000 5 O 1.395549 2.274453 2.274861 1.395286 0.000000 6 H 1.085339 2.283818 3.348252 3.230513 2.092693 7 H 2.217139 1.085791 2.259910 3.314177 3.327685 8 H 3.314831 2.260092 1.085745 2.217507 3.328075 9 H 3.230553 3.347576 2.283743 1.085393 2.092390 6 7 8 9 6 H 0.000000 7 H 2.819432 0.000000 8 H 4.379627 2.713142 0.000000 9 H 4.138641 4.379024 2.819636 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 1.120275 -0.343528 0.000066 2 6 0 0.719375 0.976519 0.000066 3 6 0 -0.728642 0.970193 0.000066 4 6 0 -1.116746 -0.353789 -0.000023 5 8 0 0.005428 -1.182976 -0.000156 6 1 0 2.073449 -0.862586 0.000055 7 1 0 1.347909 1.861894 0.000171 8 1 0 -1.365206 1.849754 0.000062 9 1 0 -2.065148 -0.881625 -0.000073 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1974962 8.9510731 4.5363059 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 158.2906104608 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 6.00D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22492406. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -230.080270464 A.U. after 15 cycles NFock= 15 Conv=0.48D-09 -V/T= 2.0051 ********************************************************************** 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 -- -19.18481 -10.22634 -10.22630 -10.17902 -10.17865 Alpha occ. eigenvalues -- -1.09154 -0.79621 -0.73934 -0.59360 -0.57349 Alpha occ. eigenvalues -- -0.53832 -0.44448 -0.43904 -0.41676 -0.39835 Alpha occ. eigenvalues -- -0.37564 -0.28223 -0.23362 Alpha virt. eigenvalues -- -0.00264 0.05645 0.05810 0.08425 0.08555 Alpha virt. eigenvalues -- 0.10067 0.14123 0.17003 0.24830 0.29883 Alpha virt. eigenvalues -- 0.32082 0.34264 0.38162 0.38716 0.39525 Alpha virt. eigenvalues -- 0.43966 0.44123 0.47093 0.48467 0.50019 Alpha virt. eigenvalues -- 0.54014 0.58812 0.61838 0.64301 0.64391 Alpha virt. eigenvalues -- 0.70188 0.71776 0.76735 0.79113 0.81185 Alpha virt. eigenvalues -- 0.84426 0.88723 0.96256 1.02327 1.07628 Alpha virt. eigenvalues -- 1.10113 1.14511 1.16345 1.21489 1.34737 Alpha virt. eigenvalues -- 1.42741 1.43502 1.49163 1.53156 1.54289 Alpha virt. eigenvalues -- 1.56019 1.61292 1.63838 1.64751 1.65991 Alpha virt. eigenvalues -- 1.72920 1.79895 1.82814 1.84890 1.86070 Alpha virt. eigenvalues -- 1.94891 1.99059 2.04258 2.15038 2.17812 Alpha virt. eigenvalues -- 2.25411 2.26728 2.33665 2.49024 2.53061 Alpha virt. eigenvalues -- 2.55194 2.60450 2.61720 2.64719 2.66360 Alpha virt. eigenvalues -- 2.67013 2.68501 2.70644 2.91205 2.92470 Alpha virt. eigenvalues -- 2.95648 3.10270 3.10477 3.13636 3.28180 Alpha virt. eigenvalues -- 3.38321 3.38411 3.45909 3.88203 3.93953 Alpha virt. eigenvalues -- 3.98971 4.04556 4.30083 4.80495 5.25726 Alpha virt. eigenvalues -- 5.69928 23.58280 23.78317 24.08650 24.14938 Alpha virt. eigenvalues -- 49.82452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871323 0.562069 -0.090751 -0.146676 0.342177 0.414244 2 C 0.562069 4.949612 0.475962 -0.090817 -0.069347 -0.039904 3 C -0.090751 0.475962 4.949638 0.561896 -0.069306 0.005815 4 C -0.146676 -0.090817 0.561896 4.871303 0.342360 0.003980 5 O 0.342177 -0.069347 -0.069306 0.342360 7.754428 -0.023057 6 H 0.414244 -0.039904 0.005815 0.003980 -0.023057 0.521232 7 H -0.033549 0.407048 -0.037132 0.008351 0.003617 -0.001082 8 H 0.008339 -0.037104 0.407092 -0.033533 0.003609 -0.000199 9 H 0.003988 0.005822 -0.039923 0.414220 -0.023081 -0.000441 7 8 9 1 C -0.033549 0.008339 0.003988 2 C 0.407048 -0.037104 0.005822 3 C -0.037132 0.407092 -0.039923 4 C 0.008351 -0.033533 0.414220 5 O 0.003617 0.003609 -0.023081 6 H -0.001082 -0.000199 -0.000441 7 H 0.549826 -0.002599 -0.000200 8 H -0.002599 0.549724 -0.001080 9 H -0.000200 -0.001080 0.521296 Mulliken charges: 1 1 C 0.068835 2 C -0.163341 3 C -0.163290 4 C 0.068916 5 O -0.261400 6 H 0.119412 7 H 0.105719 8 H 0.105751 9 H 0.119398 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.188247 2 C -0.057622 3 C -0.057539 4 C 0.188314 5 O -0.261400 Electronic spatial extent (au): = 298.0646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0034 Y= 0.7468 Z= 0.0001 Tot= 0.7468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9551 YY= -27.9683 ZZ= -32.0610 XY= 0.0159 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0397 YY= 0.0265 ZZ= -4.0662 XY= 0.0159 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0715 YYY= 2.3021 ZZZ= -0.0013 XYY= -0.0582 XXY= -4.8740 XXZ= -0.0001 XZZ= 0.0147 YZZ= -3.3157 YYZ= 0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -166.9024 YYYY= -168.5565 ZZZZ= -34.3681 XXXY= -0.0956 XXXZ= -0.0011 YYYX= 0.1032 YYYZ= -0.0052 ZZZX= -0.0027 ZZZY= -0.0060 XXYY= -48.6703 XXZZ= -41.9074 YYZZ= -37.1708 XXYZ= -0.0009 YYXZ= -0.0001 ZZXY= -0.0171 N-N= 1.582906104608D+02 E-N=-8.533583232823D+02 KE= 2.289140237497D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010558293 0.019583104 -0.000024697 2 6 -0.016038968 0.007811310 0.000013327 3 6 -0.018079366 0.002168825 -0.000005944 4 6 -0.001792469 -0.021915561 -0.000013148 5 8 0.027164421 -0.008176571 0.000029226 6 1 0.005884034 0.003233035 -0.000000471 7 1 -0.005119630 0.002638591 -0.000000400 8 1 -0.005722164 0.000607206 0.000003069 9 1 0.003145848 -0.005949939 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.027164421 RMS 0.009793675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024864249 RMS 0.008325836 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 --- 0.01756 0.01839 0.01970 0.02089 0.02223 Eigenvalues --- 0.02252 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22896 0.35304 0.35309 0.35350 Eigenvalues --- 0.35357 0.36818 0.42037 0.44297 0.47401 Eigenvalues --- 0.49001 RFO step: Lambda=-5.78562191D-03 EMin= 1.75619889D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02457835 RMS(Int)= 0.00009202 Iteration 2 RMS(Cart)= 0.00009778 RMS(Int)= 0.00001820 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60703 -0.02483 0.00000 -0.04959 -0.04959 2.55744 R2 2.63721 -0.02298 0.00000 -0.04987 -0.04984 2.58737 R3 2.05099 -0.00646 0.00000 -0.01798 -0.01798 2.03301 R4 2.73638 -0.01242 0.00000 -0.03040 -0.03043 2.70595 R5 2.05185 -0.00522 0.00000 -0.01455 -0.01455 2.03730 R6 2.60724 -0.02486 0.00000 -0.04968 -0.04969 2.55755 R7 2.05176 -0.00521 0.00000 -0.01453 -0.01453 2.03724 R8 2.63671 -0.02296 0.00000 -0.04978 -0.04976 2.58695 R9 2.05110 -0.00648 0.00000 -0.01804 -0.01804 2.03306 A1 1.92135 0.00112 0.00000 0.00421 0.00422 1.92557 A2 2.36430 -0.00243 0.00000 -0.01338 -0.01338 2.35092 A3 1.99754 0.00131 0.00000 0.00917 0.00916 2.00670 A4 1.86128 -0.00177 0.00000 -0.00458 -0.00462 1.85666 A5 2.22940 -0.00161 0.00000 -0.01277 -0.01275 2.21665 A6 2.19251 0.00338 0.00000 0.01735 0.01737 2.20988 A7 1.86031 -0.00155 0.00000 -0.00363 -0.00367 1.85664 A8 2.19290 0.00328 0.00000 0.01690 0.01692 2.20982 A9 2.22997 -0.00173 0.00000 -0.01327 -0.01324 2.21673 A10 1.92202 0.00099 0.00000 0.00362 0.00363 1.92565 A11 2.36380 -0.00236 0.00000 -0.01305 -0.01306 2.35075 A12 1.99737 0.00137 0.00000 0.00943 0.00942 2.00679 A13 1.85983 0.00121 0.00000 0.00037 0.00044 1.86026 D1 0.00017 -0.00001 0.00000 -0.00032 -0.00032 -0.00015 D2 -3.14155 0.00000 0.00000 -0.00018 -0.00018 3.14146 D3 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14154 D4 -0.00014 0.00000 0.00000 0.00011 0.00011 -0.00003 D5 -0.00020 0.00001 0.00000 0.00040 0.00040 0.00019 D6 3.14153 0.00000 0.00000 0.00018 0.00018 -3.14148 D7 -0.00007 0.00000 0.00000 0.00012 0.00011 0.00005 D8 -3.14159 0.00000 0.00000 0.00007 0.00007 -3.14152 D9 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14156 D10 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00006 D11 -0.00006 0.00000 0.00000 0.00013 0.00013 0.00007 D12 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14157 D13 3.14146 0.00001 0.00000 0.00018 0.00017 -3.14155 D14 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D15 0.00016 -0.00001 0.00000 -0.00032 -0.00032 -0.00016 D16 -3.14149 0.00000 0.00000 -0.00019 -0.00019 3.14151 Item Value Threshold Converged? Maximum Force 0.024864 0.000015 NO RMS Force 0.008326 0.000010 NO Maximum Displacement 0.057381 0.000060 NO RMS Displacement 0.024594 0.000040 NO Predicted change in Energy=-2.931790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623808 0.987344 -0.000070 2 6 0 0.729517 0.981444 0.000048 3 6 0 1.139283 2.353488 -0.000026 4 6 0 0.004305 3.090718 -0.000121 5 8 0 -1.093827 2.273315 -0.000022 6 1 0 -1.383832 0.225923 -0.000112 7 1 0 1.374637 0.117671 0.000156 8 1 0 2.152423 2.721940 -0.000033 9 1 0 -0.213531 4.144282 -0.000180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353338 0.000000 3 C 2.230435 1.431926 0.000000 4 C 2.195156 2.230463 1.353397 0.000000 5 O 1.369175 2.234617 2.234548 1.368956 0.000000 6 H 1.075824 2.244338 3.300400 3.183390 2.067828 7 H 2.179476 1.078093 2.248170 3.273655 3.277212 8 H 3.273573 2.248107 1.078058 2.179544 3.277103 9 H 3.183487 3.300436 2.244336 1.075848 2.067714 6 7 8 9 6 H 0.000000 7 H 2.760592 0.000000 8 H 4.328417 2.717934 0.000000 9 H 4.089394 4.328496 2.760579 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 1.097255 -0.343916 -0.000032 2 6 0 0.716962 0.954891 0.000086 3 6 0 -0.714964 0.956355 0.000012 4 6 0 -1.097900 -0.341737 -0.000083 5 8 0 -0.001271 -1.161155 0.000016 6 1 0 2.043802 -0.855233 -0.000074 7 1 0 1.360886 1.819556 0.000194 8 1 0 -1.357046 1.822346 0.000005 9 1 0 -2.045589 -0.850986 -0.000142 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4703748 9.2900004 4.6896602 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 160.9065466530 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 5.20D-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= 0.999996 0.000021 0.000001 0.002825 Ang= 0.32 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=22492406. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -230.083259646 A.U. after 12 cycles NFock= 12 Conv=0.53D-09 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005748051 0.005428693 0.000019297 2 6 0.003245280 -0.002520997 -0.000007471 3 6 0.004059743 0.000341474 -0.000000779 4 6 -0.007647655 -0.001338137 0.000013981 5 8 0.004886669 -0.001558903 -0.000025205 6 1 0.000641561 -0.001373495 0.000002777 7 1 -0.000613301 -0.000690167 -0.000003532 8 1 -0.000114598 0.000927886 0.000000220 9 1 0.001290351 0.000783647 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.007647655 RMS 0.002644969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003227391 RMS 0.001310950 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.99D-03 DEPred=-2.93D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4729D-01 Trust test= 1.02D+00 RLast= 1.16D-01 DXMaxT set to 3.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01750 0.01835 0.01968 0.02085 0.02220 Eigenvalues --- 0.02249 0.15256 0.16000 0.16000 0.16021 Eigenvalues --- 0.22000 0.22849 0.35164 0.35307 0.35350 Eigenvalues --- 0.35357 0.36993 0.40758 0.41883 0.47390 Eigenvalues --- 0.55893 RFO step: Lambda=-2.02968205D-04 EMin= 1.74977108D-02 Quartic linear search produced a step of 0.00951. Iteration 1 RMS(Cart)= 0.00477327 RMS(Int)= 0.00002009 Iteration 2 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55744 0.00322 -0.00047 0.00562 0.00515 2.56259 R2 2.58737 -0.00323 -0.00047 -0.00893 -0.00940 2.57796 R3 2.03301 0.00052 -0.00017 0.00105 0.00088 2.03389 R4 2.70595 0.00199 -0.00029 0.00551 0.00523 2.71117 R5 2.03730 0.00019 -0.00014 0.00018 0.00004 2.03734 R6 2.55755 0.00317 -0.00047 0.00552 0.00505 2.56260 R7 2.03724 0.00021 -0.00014 0.00025 0.00011 2.03735 R8 2.58695 -0.00311 -0.00047 -0.00866 -0.00913 2.57782 R9 2.03306 0.00051 -0.00017 0.00101 0.00084 2.03390 A1 1.92557 0.00055 0.00004 0.00211 0.00215 1.92772 A2 2.35092 -0.00172 -0.00013 -0.01044 -0.01057 2.34035 A3 2.00670 0.00117 0.00009 0.00832 0.00841 2.01511 A4 1.85666 -0.00131 -0.00004 -0.00364 -0.00368 1.85298 A5 2.21665 -0.00027 -0.00012 -0.00433 -0.00445 2.21219 A6 2.20988 0.00158 0.00017 0.00797 0.00813 2.21801 A7 1.85664 -0.00133 -0.00003 -0.00369 -0.00372 1.85292 A8 2.20982 0.00159 0.00016 0.00804 0.00820 2.21802 A9 2.21673 -0.00026 -0.00013 -0.00435 -0.00448 2.21225 A10 1.92565 0.00055 0.00003 0.00212 0.00215 1.92780 A11 2.35075 -0.00172 -0.00012 -0.01043 -0.01055 2.34020 A12 2.00679 0.00117 0.00009 0.00831 0.00840 2.01519 A13 1.86026 0.00154 0.00000 0.00309 0.00310 1.86336 D1 -0.00015 0.00001 0.00000 0.00043 0.00043 0.00028 D2 3.14146 0.00001 0.00000 0.00029 0.00029 -3.14144 D3 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14156 D4 -0.00003 0.00000 0.00000 -0.00007 -0.00006 -0.00009 D5 0.00019 -0.00001 0.00000 -0.00054 -0.00054 -0.00034 D6 -3.14148 0.00000 0.00000 -0.00026 -0.00026 3.14145 D7 0.00005 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D8 -3.14152 0.00000 0.00000 -0.00017 -0.00017 3.14150 D9 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D10 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D11 0.00007 0.00000 0.00000 -0.00017 -0.00017 -0.00010 D12 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D13 -3.14155 0.00000 0.00000 -0.00016 -0.00016 3.14148 D14 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D15 -0.00016 0.00001 0.00000 0.00043 0.00043 0.00027 D16 3.14151 0.00000 0.00000 0.00026 0.00026 -3.14142 Item Value Threshold Converged? Maximum Force 0.003227 0.000015 NO RMS Force 0.001311 0.000010 NO Maximum Displacement 0.017400 0.000060 NO RMS Displacement 0.004773 0.000040 NO Predicted change in Energy=-1.021407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625496 0.990635 0.000024 2 6 0 0.730525 0.979713 -0.000020 3 6 0 1.141104 2.354400 -0.000005 4 6 0 0.001158 3.088869 -0.000093 5 8 0 -1.091831 2.272652 -0.000292 6 1 0 -1.380596 0.223680 0.000058 7 1 0 1.368599 0.110694 0.000049 8 1 0 2.151251 2.731147 0.000051 9 1 0 -0.209547 4.144335 -0.000134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356065 0.000000 3 C 2.231755 1.434691 0.000000 4 C 2.189813 2.231706 1.356068 0.000000 5 O 1.364198 2.234428 2.234430 1.364123 0.000000 6 H 1.076288 2.242413 3.301354 3.180966 2.069220 7 H 2.179613 1.078116 2.255210 3.277106 3.275329 8 H 3.277150 2.255213 1.078117 2.179649 3.275332 9 H 3.181012 3.301297 2.242348 1.076292 2.069208 6 7 8 9 6 H 0.000000 7 H 2.751516 0.000000 8 H 4.331436 2.734835 0.000000 9 H 4.091807 4.331375 2.751448 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 1.094972 -0.345324 0.000104 2 6 0 0.717218 0.957063 0.000060 3 6 0 -0.717473 0.956895 0.000075 4 6 0 -1.094841 -0.345609 -0.000013 5 8 0 0.000125 -1.159171 -0.000212 6 1 0 2.046003 -0.849244 0.000138 7 1 0 1.367187 1.817223 0.000129 8 1 0 -1.367648 1.816900 0.000131 9 1 0 -2.045804 -0.849666 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4768779 9.2915218 4.6916423 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 160.9592754223 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 5.28D-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 -0.000028 0.000001 -0.000579 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=22492406. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.083393638 A.U. after 10 cycles NFock= 10 Conv=0.42D-09 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002007807 0.001454202 -0.000037798 2 6 0.001382671 -0.000177096 0.000019757 3 6 0.001238881 -0.000623781 -0.000002513 4 6 -0.002436895 -0.000075497 -0.000022083 5 8 0.001282133 -0.000411366 0.000043184 6 1 0.000271713 -0.000602912 -0.000002853 7 1 -0.000242275 -0.000306320 0.000003186 8 1 -0.000037726 0.000389995 0.000001343 9 1 0.000549305 0.000352775 -0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436895 RMS 0.000837635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001187708 RMS 0.000410973 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.34D-04 DEPred=-1.02D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 5.8407D-01 8.6807D-02 Trust test= 1.31D+00 RLast= 2.89D-02 DXMaxT set to 3.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01747 0.01834 0.01968 0.02083 0.02217 Eigenvalues --- 0.02246 0.11421 0.16000 0.16000 0.16009 Eigenvalues --- 0.22000 0.22930 0.35278 0.35306 0.35354 Eigenvalues --- 0.35528 0.36948 0.39879 0.41874 0.47386 Eigenvalues --- 0.52784 RFO step: Lambda=-5.26970785D-06 EMin= 1.74722770D-02 Quartic linear search produced a step of 0.45331. Iteration 1 RMS(Cart)= 0.00273051 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56259 0.00119 0.00234 0.00055 0.00288 2.56547 R2 2.57796 -0.00069 -0.00426 0.00088 -0.00339 2.57457 R3 2.03389 0.00024 0.00040 0.00031 0.00071 2.03460 R4 2.71117 0.00017 0.00237 -0.00177 0.00060 2.71177 R5 2.03734 0.00010 0.00002 0.00017 0.00019 2.03754 R6 2.56260 0.00119 0.00229 0.00060 0.00289 2.56548 R7 2.03735 0.00010 0.00005 0.00013 0.00018 2.03753 R8 2.57782 -0.00066 -0.00414 0.00086 -0.00328 2.57454 R9 2.03390 0.00024 0.00038 0.00032 0.00071 2.03460 A1 1.92772 0.00009 0.00098 -0.00042 0.00055 1.92827 A2 2.34035 -0.00067 -0.00479 -0.00152 -0.00631 2.33404 A3 2.01511 0.00058 0.00381 0.00195 0.00576 2.02087 A4 1.85298 -0.00028 -0.00167 0.00048 -0.00118 1.85180 A5 2.21219 -0.00025 -0.00202 -0.00122 -0.00324 2.20895 A6 2.21801 0.00052 0.00369 0.00074 0.00442 2.22243 A7 1.85292 -0.00027 -0.00169 0.00059 -0.00110 1.85182 A8 2.21802 0.00052 0.00372 0.00069 0.00440 2.22242 A9 2.21225 -0.00025 -0.00203 -0.00127 -0.00330 2.20895 A10 1.92780 0.00008 0.00097 -0.00051 0.00047 1.92827 A11 2.34020 -0.00066 -0.00478 -0.00141 -0.00619 2.33401 A12 2.01519 0.00058 0.00381 0.00191 0.00572 2.02091 A13 1.86336 0.00038 0.00140 -0.00014 0.00126 1.86462 D1 0.00028 -0.00002 0.00019 -0.00133 -0.00114 -0.00086 D2 -3.14144 -0.00001 0.00013 -0.00079 -0.00067 3.14108 D3 -3.14156 0.00000 0.00004 -0.00022 -0.00018 3.14144 D4 -0.00009 0.00000 -0.00003 0.00032 0.00029 0.00019 D5 -0.00034 0.00002 -0.00024 0.00163 0.00139 0.00104 D6 3.14145 0.00001 -0.00012 0.00075 0.00062 -3.14112 D7 -0.00011 0.00001 -0.00007 0.00051 0.00044 0.00034 D8 3.14150 0.00000 -0.00008 0.00049 0.00041 -3.14128 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00003 3.14158 D10 0.00003 0.00000 -0.00001 -0.00005 -0.00006 -0.00003 D11 -0.00010 0.00001 -0.00008 0.00048 0.00040 0.00030 D12 -3.14157 0.00000 0.00002 -0.00013 -0.00011 3.14150 D13 3.14148 0.00001 -0.00007 0.00050 0.00043 -3.14128 D14 0.00001 0.00000 0.00003 -0.00011 -0.00008 -0.00007 D15 0.00027 -0.00001 0.00020 -0.00128 -0.00109 -0.00082 D16 -3.14142 -0.00001 0.00012 -0.00080 -0.00068 3.14109 Item Value Threshold Converged? Maximum Force 0.001188 0.000015 NO RMS Force 0.000411 0.000010 NO Maximum Displacement 0.008501 0.000060 NO RMS Displacement 0.002731 0.000040 NO Predicted change in Energy=-1.727307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626630 0.991944 -0.000226 2 6 0 0.730902 0.979419 0.000176 3 6 0 1.141558 2.354414 -0.000068 4 6 0 -0.000486 3.088444 -0.000160 5 8 0 -1.091558 2.272564 0.000389 6 1 0 -1.378040 0.220850 -0.000359 7 1 0 1.365196 0.107511 0.000295 8 1 0 2.150125 2.735646 -0.000145 9 1 0 -0.205899 4.145333 -0.000261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357590 0.000000 3 C 2.232222 1.435008 0.000000 4 C 2.188005 2.232244 1.357595 0.000000 5 O 1.362404 2.234633 2.234616 1.362387 0.000000 6 H 1.076663 2.241219 3.301586 3.181313 2.071619 7 H 2.179356 1.078217 2.258005 3.278879 3.274614 8 H 3.278852 2.257992 1.078214 2.179357 3.274593 9 H 3.181332 3.301606 2.241212 1.076666 2.071631 6 7 8 9 6 H 0.000000 7 H 2.745576 0.000000 8 H 4.332684 2.742847 0.000000 9 H 4.095788 4.332706 2.745554 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 1.093941 -0.346883 -0.000253 2 6 0 0.717678 0.957523 0.000149 3 6 0 -0.717330 0.957767 -0.000095 4 6 0 -1.094064 -0.346510 -0.000187 5 8 0 -0.000211 -1.158657 0.000362 6 1 0 2.047734 -0.846366 -0.000386 7 1 0 1.371752 1.814694 0.000268 8 1 0 -1.371095 1.815168 -0.000172 9 1 0 -2.048054 -0.845620 -0.000288 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4774956 9.2907651 4.6916010 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 160.9646072725 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 2 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 -0.000001 0.000150 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=22492406. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.083411243 A.U. after 10 cycles NFock= 10 Conv=0.54D-09 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051626 -0.000108746 0.000112922 2 6 0.000172168 0.000291640 -0.000059488 3 6 -0.000012141 -0.000335067 0.000008051 4 6 0.000031950 0.000117969 0.000065884 5 8 -0.000161250 0.000040842 -0.000129860 6 1 0.000038399 -0.000005905 0.000010430 7 1 -0.000045837 -0.000056924 -0.000011382 8 1 -0.000004642 0.000074513 -0.000002585 9 1 0.000032979 -0.000018323 0.000006028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335067 RMS 0.000111538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206848 RMS 0.000056874 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= -1.76D-05 DEPred=-1.73D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.8407D-01 4.7995D-02 Trust test= 1.02D+00 RLast= 1.60D-02 DXMaxT set to 3.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01746 0.01842 0.01970 0.02090 0.02215 Eigenvalues --- 0.02244 0.10693 0.16000 0.16000 0.16066 Eigenvalues --- 0.22001 0.22909 0.35306 0.35323 0.35354 Eigenvalues --- 0.35449 0.39114 0.39576 0.41871 0.47385 Eigenvalues --- 0.51870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.83990267D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02771 -0.02771 Iteration 1 RMS(Cart)= 0.00068214 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56547 0.00007 0.00008 0.00015 0.00023 2.56570 R2 2.57457 0.00009 -0.00009 0.00018 0.00008 2.57465 R3 2.03460 -0.00002 0.00002 -0.00007 -0.00005 2.03455 R4 2.71177 -0.00021 0.00002 -0.00056 -0.00054 2.71123 R5 2.03754 0.00002 0.00001 0.00005 0.00006 2.03759 R6 2.56548 0.00007 0.00008 0.00014 0.00022 2.56570 R7 2.03753 0.00002 0.00001 0.00006 0.00007 2.03759 R8 2.57454 0.00011 -0.00009 0.00020 0.00011 2.57465 R9 2.03460 -0.00002 0.00002 -0.00007 -0.00005 2.03455 A1 1.92827 0.00001 0.00002 0.00005 0.00007 1.92834 A2 2.33404 -0.00004 -0.00017 -0.00027 -0.00044 2.33360 A3 2.02087 0.00003 0.00016 0.00021 0.00037 2.02124 A4 1.85180 0.00004 -0.00003 0.00009 0.00006 1.85185 A5 2.20895 -0.00009 -0.00009 -0.00053 -0.00062 2.20833 A6 2.22243 0.00005 0.00012 0.00044 0.00056 2.22300 A7 1.85182 0.00003 -0.00003 0.00006 0.00003 1.85184 A8 2.22242 0.00006 0.00012 0.00046 0.00058 2.22300 A9 2.20895 -0.00009 -0.00009 -0.00052 -0.00061 2.20834 A10 1.92827 0.00001 0.00001 0.00007 0.00009 1.92835 A11 2.33401 -0.00003 -0.00017 -0.00026 -0.00043 2.33358 A12 2.02091 0.00002 0.00016 0.00018 0.00034 2.02125 A13 1.86462 -0.00009 0.00003 -0.00027 -0.00024 1.86438 D1 -0.00086 0.00005 -0.00003 0.00247 0.00244 0.00158 D2 3.14108 0.00003 -0.00002 0.00146 0.00144 -3.14066 D3 3.14144 0.00001 -0.00001 0.00044 0.00043 -3.14131 D4 0.00019 -0.00001 0.00001 -0.00057 -0.00057 -0.00037 D5 0.00104 -0.00006 0.00004 -0.00298 -0.00294 -0.00190 D6 -3.14112 -0.00002 0.00002 -0.00135 -0.00133 3.14074 D7 0.00034 -0.00002 0.00001 -0.00100 -0.00099 -0.00066 D8 -3.14128 -0.00001 0.00001 -0.00092 -0.00091 3.14100 D9 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D10 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 D11 0.00030 -0.00002 0.00001 -0.00081 -0.00080 -0.00050 D12 3.14150 0.00001 0.00000 0.00028 0.00027 -3.14141 D13 -3.14128 -0.00002 0.00001 -0.00089 -0.00088 3.14103 D14 -0.00007 0.00000 0.00000 0.00019 0.00019 0.00012 D15 -0.00082 0.00004 -0.00003 0.00230 0.00227 0.00146 D16 3.14109 0.00003 -0.00002 0.00143 0.00142 -3.14068 Item Value Threshold Converged? Maximum Force 0.000207 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.002714 0.000060 NO RMS Displacement 0.000682 0.000040 NO Predicted change in Energy=-4.905261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626673 0.992014 0.000310 2 6 0 0.730981 0.979551 -0.000254 3 6 0 1.141570 2.354267 0.000083 4 6 0 -0.000544 3.088401 -0.000030 5 8 0 -1.091764 2.272621 -0.001047 6 1 0 -1.377690 0.220571 0.000555 7 1 0 1.364794 0.107255 -0.000271 8 1 0 2.149952 2.736087 0.000316 9 1 0 -0.205459 4.145359 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357712 0.000000 3 C 2.232133 1.434722 0.000000 4 C 2.187894 2.232124 1.357711 0.000000 5 O 1.362448 2.234822 2.234826 1.362446 0.000000 6 H 1.076638 2.241103 3.301414 3.181349 2.071875 7 H 2.179160 1.078248 2.258072 3.278929 3.274673 8 H 3.278939 2.258075 1.078249 2.179164 3.274679 9 H 3.181353 3.301403 2.241093 1.076638 2.071880 6 7 8 9 6 H 0.000000 7 H 2.744824 0.000000 8 H 4.332676 2.743580 0.000000 9 H 4.096106 4.332663 2.744814 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 1.093972 -0.346634 0.000556 2 6 0 0.717296 0.957780 -0.000320 3 6 0 -0.717426 0.957688 0.000069 4 6 0 -1.093922 -0.346777 0.000294 5 8 0 0.000077 -1.158827 -0.000560 6 1 0 2.048108 -0.845407 0.000892 7 1 0 1.371668 1.814760 -0.000573 8 1 0 -1.371912 1.814583 0.000111 9 1 0 -2.047998 -0.845663 0.000459 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4782956 9.2895591 4.6914903 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 160.9624325363 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 2 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000016 -0.000122 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=22492406. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.083411256 A.U. after 9 cycles NFock= 9 Conv=0.21D-09 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041063 -0.000101639 -0.000207274 2 6 0.000009787 0.000104818 0.000112440 3 6 -0.000051579 -0.000095502 -0.000019446 4 6 0.000091245 0.000065784 -0.000115175 5 8 -0.000047791 0.000014716 0.000234089 6 1 -0.000002834 0.000010511 -0.000018950 7 1 -0.000020890 -0.000016906 0.000020917 8 1 -0.000009237 0.000025297 0.000004094 9 1 -0.000009765 -0.000007080 -0.000010696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234089 RMS 0.000080902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102984 RMS 0.000036940 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= -1.34D-08 DEPred=-4.91D-07 R= 2.74D-02 Trust test= 2.74D-02 RLast= 5.66D-03 DXMaxT set to 1.74D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.01746 0.01919 0.02007 0.02214 0.02237 Eigenvalues --- 0.05135 0.08273 0.15893 0.16000 0.16000 Eigenvalues --- 0.22001 0.23134 0.34521 0.35306 0.35354 Eigenvalues --- 0.35426 0.36015 0.39612 0.41869 0.47383 Eigenvalues --- 0.52260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.83643607D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49279 0.53681 -0.02960 Iteration 1 RMS(Cart)= 0.00040963 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56570 -0.00003 -0.00003 0.00005 0.00002 2.56572 R2 2.57465 0.00005 -0.00014 0.00023 0.00009 2.57474 R3 2.03455 -0.00001 0.00004 -0.00006 -0.00002 2.03454 R4 2.71123 -0.00005 0.00029 -0.00046 -0.00017 2.71107 R5 2.03759 0.00000 -0.00002 0.00004 0.00001 2.03761 R6 2.56570 -0.00003 -0.00002 0.00004 0.00002 2.56572 R7 2.03759 0.00000 -0.00003 0.00004 0.00002 2.03761 R8 2.57465 0.00005 -0.00015 0.00025 0.00010 2.57475 R9 2.03455 -0.00001 0.00005 -0.00006 -0.00002 2.03453 A1 1.92834 -0.00002 -0.00002 -0.00001 -0.00003 1.92831 A2 2.33360 0.00002 0.00004 -0.00005 -0.00001 2.33359 A3 2.02124 0.00000 -0.00002 0.00006 0.00004 2.02128 A4 1.85185 0.00003 -0.00006 0.00011 0.00005 1.85191 A5 2.20833 -0.00004 0.00022 -0.00042 -0.00021 2.20813 A6 2.22300 0.00001 -0.00015 0.00031 0.00016 2.22315 A7 1.85184 0.00003 -0.00005 0.00009 0.00005 1.85189 A8 2.22300 0.00001 -0.00017 0.00032 0.00016 2.22316 A9 2.20834 -0.00004 0.00021 -0.00042 -0.00021 2.20814 A10 1.92835 -0.00002 -0.00003 0.00000 -0.00003 1.92832 A11 2.33358 0.00002 0.00003 -0.00004 0.00000 2.33358 A12 2.02125 0.00000 0.00000 0.00004 0.00003 2.02129 A13 1.86438 -0.00001 0.00016 -0.00020 -0.00004 1.86434 D1 0.00158 -0.00009 -0.00127 -0.00035 -0.00162 -0.00003 D2 -3.14066 -0.00005 -0.00075 -0.00019 -0.00094 3.14158 D3 -3.14131 -0.00001 -0.00023 -0.00007 -0.00030 3.14158 D4 -0.00037 0.00002 0.00030 0.00008 0.00038 0.00001 D5 -0.00190 0.00010 0.00153 0.00037 0.00191 0.00001 D6 3.14074 0.00004 0.00069 0.00015 0.00085 3.14159 D7 -0.00066 0.00004 0.00052 0.00019 0.00070 0.00005 D8 3.14100 0.00003 0.00047 0.00014 0.00061 -3.14157 D9 -3.14159 0.00000 -0.00001 0.00003 0.00002 -3.14157 D10 0.00007 -0.00001 -0.00005 -0.00002 -0.00007 0.00000 D11 -0.00050 0.00003 0.00042 0.00004 0.00045 -0.00004 D12 -3.14141 -0.00002 -0.00014 -0.00006 -0.00020 3.14158 D13 3.14103 0.00003 0.00046 0.00009 0.00054 3.14158 D14 0.00012 -0.00001 -0.00010 -0.00001 -0.00011 0.00001 D15 0.00146 -0.00008 -0.00119 -0.00025 -0.00143 0.00002 D16 -3.14068 -0.00005 -0.00074 -0.00017 -0.00091 -3.14159 Item Value Threshold Converged? Maximum Force 0.000103 0.000015 NO RMS Force 0.000037 0.000010 NO Maximum Displacement 0.001738 0.000060 NO RMS Displacement 0.000410 0.000040 NO Predicted change in Energy=-3.633471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626664 0.991987 -0.000047 2 6 0 0.731001 0.979590 0.000041 3 6 0 1.141567 2.354222 -0.000033 4 6 0 -0.000518 3.088418 -0.000100 5 8 0 -1.091796 2.272631 -0.000127 6 1 0 -1.377628 0.220505 -0.000052 7 1 0 1.364682 0.107190 0.000125 8 1 0 2.149897 2.736203 -0.000013 9 1 0 -0.205374 4.145378 -0.000154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357721 0.000000 3 C 2.232112 1.434635 0.000000 4 C 2.187940 2.232101 1.357719 0.000000 5 O 1.362496 2.234847 2.234853 1.362497 0.000000 6 H 1.076630 2.241099 3.301377 3.181408 2.071936 7 H 2.179065 1.078256 2.258082 3.278947 3.274663 8 H 3.278959 2.258086 1.078257 2.179068 3.274671 9 H 3.181408 3.301365 2.241092 1.076629 2.071938 6 7 8 9 6 H 0.000000 7 H 2.744650 0.000000 8 H 4.332685 2.743770 0.000000 9 H 4.096194 4.332672 2.744645 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 1.093999 -0.346605 0.000007 2 6 0 0.717241 0.957795 0.000095 3 6 0 -0.717394 0.957688 0.000021 4 6 0 -1.093941 -0.346771 -0.000046 5 8 0 0.000090 -1.158862 -0.000073 6 1 0 2.048163 -0.845306 0.000002 7 1 0 1.371742 1.814687 0.000179 8 1 0 -1.372028 1.814480 0.000041 9 1 0 -2.048031 -0.845613 -0.000100 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4781907 9.2894874 4.6914452 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 160.9614299253 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 2 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000016 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22492406. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.083411615 A.U. after 8 cycles NFock= 8 Conv=0.49D-09 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042106 -0.000052469 0.000002524 2 6 -0.000016678 0.000035084 -0.000004457 3 6 -0.000035531 -0.000022723 0.000004850 4 6 0.000062854 0.000023955 -0.000003966 5 8 -0.000011112 0.000004377 0.000001038 6 1 -0.000009339 0.000009893 0.000000243 7 1 -0.000010691 -0.000004838 -0.000000540 8 1 -0.000007446 0.000009422 0.000000663 9 1 -0.000014163 -0.000002702 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062854 RMS 0.000022130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031189 RMS 0.000011423 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= -3.59D-07 DEPred=-3.63D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 3.55D-03 DXMaxT set to 1.74D-01 ITU= 0 -1 1 1 1 0 Eigenvalues --- 0.01747 0.01917 0.02013 0.02214 0.02237 Eigenvalues --- 0.05448 0.09482 0.14676 0.16000 0.16000 Eigenvalues --- 0.22005 0.23014 0.32011 0.35307 0.35354 Eigenvalues --- 0.35402 0.35555 0.39854 0.41869 0.47387 Eigenvalues --- 0.52978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.00143445D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09958 -0.04550 -0.07100 0.01692 Iteration 1 RMS(Cart)= 0.00006313 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56572 -0.00003 -0.00003 -0.00003 -0.00006 2.56566 R2 2.57474 0.00002 0.00007 0.00000 0.00007 2.57482 R3 2.03454 0.00000 -0.00002 0.00001 0.00000 2.03453 R4 2.71107 -0.00001 -0.00006 0.00002 -0.00004 2.71103 R5 2.03761 0.00000 0.00000 0.00000 0.00000 2.03760 R6 2.56572 -0.00003 -0.00004 -0.00002 -0.00006 2.56566 R7 2.03761 0.00000 0.00000 -0.00001 -0.00001 2.03760 R8 2.57475 0.00002 0.00007 0.00000 0.00007 2.57482 R9 2.03453 0.00000 -0.00002 0.00002 0.00000 2.03453 A1 1.92831 -0.00001 -0.00001 -0.00006 -0.00006 1.92825 A2 2.33359 0.00002 0.00008 0.00006 0.00014 2.33373 A3 2.02128 -0.00001 -0.00007 0.00000 -0.00007 2.02121 A4 1.85191 0.00001 0.00003 0.00002 0.00004 1.85195 A5 2.20813 -0.00002 0.00000 -0.00011 -0.00011 2.20802 A6 2.22315 0.00001 -0.00003 0.00009 0.00007 2.22322 A7 1.85189 0.00001 0.00002 0.00003 0.00006 1.85195 A8 2.22316 0.00000 -0.00003 0.00009 0.00006 2.22321 A9 2.20814 -0.00002 0.00000 -0.00012 -0.00012 2.20802 A10 1.92832 -0.00002 -0.00001 -0.00007 -0.00007 1.92825 A11 2.33358 0.00002 0.00008 0.00007 0.00015 2.33373 A12 2.02129 -0.00001 -0.00008 0.00000 -0.00008 2.02121 A13 1.86434 0.00001 -0.00004 0.00008 0.00004 1.86438 D1 -0.00003 0.00000 -0.00001 0.00010 0.00009 0.00005 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D3 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14156 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D6 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D7 0.00005 0.00000 0.00001 -0.00015 -0.00014 -0.00009 D8 -3.14157 0.00000 0.00000 -0.00006 -0.00005 3.14156 D9 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14155 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.00004 0.00000 0.00000 0.00015 0.00014 0.00010 D12 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14156 D13 3.14158 0.00000 0.00000 0.00006 0.00006 -3.14155 D14 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D15 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D16 -3.14159 0.00000 0.00000 -0.00001 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000136 0.000060 NO RMS Displacement 0.000063 0.000040 NO Predicted change in Energy=-1.105830D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626624 0.991930 -0.000025 2 6 0 0.731007 0.979597 0.000003 3 6 0 1.141563 2.354209 0.000010 4 6 0 -0.000455 3.088451 -0.000133 5 8 0 -1.091746 2.272619 -0.000103 6 1 0 -1.377660 0.220519 -0.000015 7 1 0 1.364633 0.107157 0.000055 8 1 0 2.149865 2.736251 0.000059 9 1 0 -0.205414 4.145391 -0.000210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357687 0.000000 3 C 2.232104 1.434614 0.000000 4 C 2.188033 2.232108 1.357688 0.000000 5 O 1.362535 2.234801 2.234799 1.362534 0.000000 6 H 1.076629 2.241132 3.301381 3.181466 2.071922 7 H 2.178974 1.078254 2.258097 3.278960 3.274603 8 H 3.278956 2.258095 1.078253 2.178973 3.274600 9 H 3.181467 3.301384 2.241133 1.076629 2.071922 6 7 8 9 6 H 0.000000 7 H 2.744634 0.000000 8 H 4.332706 2.743852 0.000000 9 H 4.096191 4.332710 2.744634 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 1.094006 -0.346690 0.000025 2 6 0 0.717334 0.957699 0.000053 3 6 0 -0.717279 0.957738 0.000060 4 6 0 -1.094026 -0.346631 -0.000083 5 8 0 -0.000033 -1.158836 -0.000052 6 1 0 2.048071 -0.845579 0.000035 7 1 0 1.371978 1.814480 0.000105 8 1 0 -1.371874 1.814555 0.000109 9 1 0 -2.048120 -0.845465 -0.000160 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4777857 9.2899522 4.6914645 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 160.9615082339 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 2 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000053 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=22492406. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.083411625 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007486 0.000006923 -0.000002755 2 6 0.000005624 0.000001577 0.000008097 3 6 0.000004414 -0.000003713 -0.000010182 4 6 0.000003957 -0.000010300 0.000010021 5 8 -0.000014048 0.000003149 -0.000005274 6 1 -0.000002450 0.000003888 -0.000000241 7 1 -0.000000919 -0.000000678 0.000000882 8 1 0.000000029 0.000001298 -0.000001454 9 1 -0.000004092 -0.000002144 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014048 RMS 0.000005626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010338 RMS 0.000004046 Search for a local minimum. Step number 7 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 7 DE= -9.82D-09 DEPred=-1.11D-08 R= 8.88D-01 Trust test= 8.88D-01 RLast= 4.44D-04 DXMaxT set to 1.74D-01 ITU= 0 0 -1 1 1 1 0 Eigenvalues --- 0.01755 0.01956 0.02204 0.02235 0.02357 Eigenvalues --- 0.05385 0.09405 0.10988 0.16000 0.16000 Eigenvalues --- 0.22004 0.27281 0.34204 0.35308 0.35354 Eigenvalues --- 0.35440 0.35641 0.41233 0.41869 0.47403 Eigenvalues --- 0.52983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.68387 0.39216 -0.03290 -0.05265 0.00952 Iteration 1 RMS(Cart)= 0.00005345 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56566 0.00000 0.00000 -0.00001 0.00000 2.56565 R2 2.57482 0.00000 0.00002 -0.00001 0.00001 2.57483 R3 2.03453 0.00000 -0.00001 0.00001 0.00000 2.03453 R4 2.71103 -0.00001 -0.00003 0.00001 -0.00002 2.71101 R5 2.03760 0.00000 0.00000 0.00000 0.00000 2.03760 R6 2.56566 0.00000 0.00000 -0.00001 0.00000 2.56565 R7 2.03760 0.00000 0.00000 0.00000 0.00000 2.03760 R8 2.57482 0.00000 0.00002 -0.00001 0.00001 2.57482 R9 2.03453 0.00000 -0.00001 0.00001 0.00000 2.03453 A1 1.92825 0.00001 0.00002 0.00000 0.00001 1.92826 A2 2.33373 0.00000 0.00000 0.00003 0.00003 2.33375 A3 2.02121 -0.00001 -0.00001 -0.00003 -0.00004 2.02117 A4 1.85195 0.00000 0.00000 -0.00001 0.00000 1.85195 A5 2.20802 0.00000 0.00002 -0.00004 -0.00002 2.20800 A6 2.22322 0.00000 -0.00003 0.00005 0.00002 2.22324 A7 1.85195 0.00000 0.00000 0.00000 0.00000 1.85195 A8 2.22321 0.00000 -0.00002 0.00004 0.00002 2.22324 A9 2.20802 0.00000 0.00003 -0.00005 -0.00002 2.20800 A10 1.92825 0.00001 0.00002 -0.00001 0.00001 1.92826 A11 2.33373 0.00000 -0.00001 0.00004 0.00003 2.33375 A12 2.02121 -0.00001 -0.00001 -0.00003 -0.00004 2.02117 A13 1.86438 -0.00001 -0.00004 0.00001 -0.00003 1.86435 D1 0.00005 0.00000 -0.00003 -0.00006 -0.00010 -0.00004 D2 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D3 -3.14156 0.00000 -0.00002 -0.00004 -0.00005 3.14157 D4 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D5 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D6 -3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14158 D7 -0.00009 0.00001 0.00005 0.00011 0.00016 0.00007 D8 3.14156 0.00000 0.00002 0.00004 0.00006 -3.14157 D9 3.14155 0.00000 0.00002 0.00006 0.00008 -3.14156 D10 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D11 0.00010 -0.00001 -0.00005 -0.00012 -0.00017 -0.00007 D12 -3.14156 0.00000 -0.00002 -0.00004 -0.00006 3.14157 D13 -3.14155 0.00000 -0.00002 -0.00005 -0.00007 3.14156 D14 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00002 D15 -0.00007 0.00000 0.00003 0.00008 0.00011 0.00004 D16 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000159 0.000060 NO RMS Displacement 0.000053 0.000040 NO Predicted change in Energy=-2.859275D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626612 0.991934 -0.000050 2 6 0 0.731018 0.979598 0.000047 3 6 0 1.141571 2.354202 -0.000041 4 6 0 -0.000446 3.088441 -0.000093 5 8 0 -1.091751 2.272620 -0.000135 6 1 0 -1.377668 0.220545 -0.000057 7 1 0 1.364625 0.107146 0.000136 8 1 0 2.149866 2.736265 -0.000025 9 1 0 -0.205435 4.145373 -0.000143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357685 0.000000 3 C 2.232095 1.434605 0.000000 4 C 2.188018 2.232097 1.357686 0.000000 5 O 1.362539 2.234814 2.234812 1.362538 0.000000 6 H 1.076627 2.241142 3.301373 3.181441 2.071898 7 H 2.178961 1.078254 2.258100 3.278954 3.274609 8 H 3.278951 2.258099 1.078254 2.178961 3.274607 9 H 3.181441 3.301375 2.241143 1.076628 2.071898 6 7 8 9 6 H 0.000000 7 H 2.744636 0.000000 8 H 4.332707 2.743879 0.000000 9 H 4.096145 4.332709 2.744637 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 1.094003 -0.346674 0.000005 2 6 0 0.717320 0.957711 0.000102 3 6 0 -0.717285 0.957736 0.000015 4 6 0 -1.094016 -0.346635 -0.000038 5 8 0 -0.000021 -1.158846 -0.000080 6 1 0 2.048057 -0.845579 -0.000001 7 1 0 1.371973 1.814485 0.000192 8 1 0 -1.371906 1.814533 0.000030 9 1 0 -2.048088 -0.845506 -0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4778996 9.2898647 4.6914701 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 160.9615949393 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 2 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22492406. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.083411626 A.U. after 7 cycles NFock= 7 Conv=0.29D-09 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002984 0.000006697 0.000002886 2 6 0.000002813 -0.000005194 -0.000006434 3 6 0.000005571 0.000003288 0.000007605 4 6 -0.000005344 -0.000004305 -0.000006923 5 8 -0.000000559 -0.000000443 0.000002934 6 1 -0.000000280 0.000000013 0.000000253 7 1 0.000000403 0.000000194 -0.000000745 8 1 0.000000509 -0.000000243 0.000001053 9 1 -0.000000129 -0.000000007 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007605 RMS 0.000003574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004278 RMS 0.000002051 Search for a local minimum. Step number 8 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 7 8 DE= -1.17D-09 DEPred=-2.86D-09 R= 4.09D-01 Trust test= 4.09D-01 RLast= 3.34D-04 DXMaxT set to 1.74D-01 ITU= 0 0 0 -1 1 1 1 0 Eigenvalues --- 0.01759 0.01959 0.02210 0.02236 0.04758 Eigenvalues --- 0.05537 0.09204 0.10202 0.16000 0.16000 Eigenvalues --- 0.22007 0.26873 0.32823 0.35307 0.35354 Eigenvalues --- 0.35463 0.35573 0.41156 0.41868 0.47398 Eigenvalues --- 0.54158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.63894 0.32479 0.04074 -0.00054 -0.00394 Iteration 1 RMS(Cart)= 0.00002597 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 2.56565 0.00000 0.00000 0.00000 0.00001 2.56566 R2 2.57483 0.00000 0.00000 0.00000 -0.00001 2.57482 R3 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 R4 2.71101 0.00000 0.00000 0.00000 0.00000 2.71101 R5 2.03760 0.00000 0.00000 0.00000 0.00000 2.03760 R6 2.56565 0.00000 0.00000 0.00000 0.00001 2.56566 R7 2.03760 0.00000 0.00000 0.00000 0.00000 2.03760 R8 2.57482 0.00000 0.00000 0.00000 -0.00001 2.57482 R9 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A1 1.92826 0.00000 0.00000 0.00002 0.00001 1.92828 A2 2.33375 0.00000 -0.00002 0.00001 0.00000 2.33375 A3 2.02117 0.00000 0.00002 -0.00003 -0.00001 2.02116 A4 1.85195 0.00000 0.00000 -0.00001 -0.00001 1.85194 A5 2.20800 0.00000 0.00001 0.00000 0.00000 2.20800 A6 2.22324 0.00000 -0.00001 0.00001 0.00000 2.22324 A7 1.85195 0.00000 0.00000 -0.00001 -0.00001 1.85194 A8 2.22324 0.00000 -0.00001 0.00001 0.00000 2.22324 A9 2.20800 0.00000 0.00001 0.00000 0.00000 2.20800 A10 1.92826 0.00000 0.00000 0.00002 0.00001 1.92828 A11 2.33375 0.00000 -0.00002 0.00001 0.00000 2.33375 A12 2.02117 0.00000 0.00002 -0.00003 -0.00001 2.02116 A13 1.86435 0.00000 0.00001 -0.00002 -0.00001 1.86434 D1 -0.00004 0.00000 0.00003 0.00001 0.00005 0.00000 D2 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D3 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14159 D4 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D7 0.00007 0.00000 -0.00005 -0.00002 -0.00008 -0.00001 D8 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D9 -3.14156 0.00000 -0.00003 -0.00001 -0.00004 3.14159 D10 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D11 -0.00007 0.00000 0.00006 0.00003 0.00008 0.00001 D12 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14159 D13 3.14156 0.00000 0.00002 0.00001 0.00003 -3.14159 D14 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D15 0.00004 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 D16 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000078 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-7.480552D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626610 0.991942 -0.000038 2 6 0 0.731022 0.979597 0.000026 3 6 0 1.141577 2.354202 -0.000016 4 6 0 -0.000449 3.088433 -0.000113 5 8 0 -1.091757 2.272621 -0.000120 6 1 0 -1.377670 0.220556 -0.000036 7 1 0 1.364627 0.107142 0.000096 8 1 0 2.149871 2.736268 0.000016 9 1 0 -0.205443 4.145364 -0.000176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357689 0.000000 3 C 2.232093 1.434606 0.000000 4 C 2.188002 2.232093 1.357689 0.000000 5 O 1.362535 2.234824 2.234824 1.362535 0.000000 6 H 1.076627 2.241144 3.301371 3.181423 2.071888 7 H 2.178967 1.078254 2.258103 3.278952 3.274618 8 H 3.278952 2.258103 1.078254 2.178967 3.274618 9 H 3.181424 3.301371 2.241144 1.076627 2.071887 6 7 8 9 6 H 0.000000 7 H 2.744641 0.000000 8 H 4.332708 2.743886 0.000000 9 H 4.096124 4.332707 2.744641 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 1.094002 -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 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4779827 9.2897782 4.6914684 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 160.9615973132 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 2 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22492406. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -230.083411626 A.U. after 6 cycles NFock= 6 Conv=0.61D-09 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002996 -0.000000322 0.000000041 2 6 -0.000000863 -0.000002771 0.000000687 3 6 0.000000667 0.000002707 -0.000001065 4 6 -0.000002306 0.000002074 0.000001264 5 8 0.000004596 -0.000001394 -0.000000946 6 1 0.000000231 -0.000000992 0.000000005 7 1 0.000000021 0.000000092 0.000000061 8 1 -0.000000067 -0.000000100 -0.000000163 9 1 0.000000718 0.000000706 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004596 RMS 0.000001542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003561 RMS 0.000001019 Search for a local minimum. Step number 9 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 7 8 9 DE= -6.00D-10 DEPred=-7.48D-10 R= 8.03D-01 Trust test= 8.03D-01 RLast= 1.60D-04 DXMaxT set to 1.74D-01 ITU= 0 0 0 0 -1 1 1 1 0 Eigenvalues --- 0.01759 0.01960 0.02210 0.02236 0.05407 Eigenvalues --- 0.05670 0.09278 0.11550 0.16000 0.16000 Eigenvalues --- 0.22005 0.29041 0.34443 0.35309 0.35354 Eigenvalues --- 0.35445 0.35801 0.41865 0.44215 0.47413 Eigenvalues --- 0.53712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.66653 0.20870 0.09946 0.02279 0.00252 Iteration 1 RMS(Cart)= 0.00000444 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 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R2 2.57482 0.00000 0.00000 0.00000 0.00000 2.57482 R3 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 R4 2.71101 0.00000 0.00000 0.00001 0.00001 2.71102 R5 2.03760 0.00000 0.00000 0.00000 0.00000 2.03760 R6 2.56566 0.00000 0.00000 0.00000 0.00000 2.56566 R7 2.03760 0.00000 0.00000 0.00000 0.00000 2.03760 R8 2.57482 0.00000 0.00000 0.00000 0.00000 2.57482 R9 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A1 1.92828 0.00000 0.00000 0.00000 0.00000 1.92827 A2 2.33375 0.00000 -0.00001 0.00000 0.00000 2.33375 A3 2.02116 0.00000 0.00001 0.00000 0.00001 2.02117 A4 1.85194 0.00000 0.00000 0.00000 0.00000 1.85194 A5 2.20800 0.00000 0.00000 0.00000 0.00000 2.20801 A6 2.22324 0.00000 -0.00001 0.00000 0.00000 2.22324 A7 1.85194 0.00000 0.00000 0.00000 0.00000 1.85194 A8 2.22324 0.00000 -0.00001 0.00000 0.00000 2.22324 A9 2.20800 0.00000 0.00000 0.00000 0.00000 2.20801 A10 1.92828 0.00000 0.00000 0.00000 0.00000 1.92827 A11 2.33375 0.00000 -0.00001 0.00000 0.00000 2.33375 A12 2.02116 0.00000 0.00001 0.00000 0.00001 2.02117 A13 1.86434 0.00000 0.00001 0.00000 0.00001 1.86435 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -3.14159 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-6.947823D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3577 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3625 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0766 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4346 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0783 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3577 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0783 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3625 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0766 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4821 -DE/DX = 0.0 ! ! A2 A(2,1,6) 133.7141 -DE/DX = 0.0 ! ! A3 A(5,1,6) 115.8037 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.1084 -DE/DX = 0.0 ! ! A5 A(1,2,7) 126.5093 -DE/DX = 0.0 ! ! A6 A(3,2,7) 127.3823 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.1084 -DE/DX = 0.0 ! ! A8 A(2,3,8) 127.3823 -DE/DX = 0.0 ! ! A9 A(4,3,8) 126.5094 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.4822 -DE/DX = 0.0 ! ! A11 A(3,4,9) 133.7141 -DE/DX = 0.0 ! ! A12 A(5,4,9) 115.8037 -DE/DX = 0.0 ! ! A13 A(1,5,4) 106.8189 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.9998 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0002 -DE/DX = 0.0 ! ! D6 D(6,1,5,4) -179.9998 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 179.9998 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 179.9997 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0007 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.9998 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -179.9997 -DE/DX = 0.0 ! ! D14 D(8,3,4,9) -0.0002 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.0006 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626610 0.991942 -0.000038 2 6 0 0.731022 0.979597 0.000026 3 6 0 1.141577 2.354202 -0.000016 4 6 0 -0.000449 3.088433 -0.000113 5 8 0 -1.091757 2.272621 -0.000120 6 1 0 -1.377670 0.220556 -0.000036 7 1 0 1.364627 0.107142 0.000096 8 1 0 2.149871 2.736268 0.000016 9 1 0 -0.205443 4.145364 -0.000176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357689 0.000000 3 C 2.232093 1.434606 0.000000 4 C 2.188002 2.232093 1.357689 0.000000 5 O 1.362535 2.234824 2.234824 1.362535 0.000000 6 H 1.076627 2.241144 3.301371 3.181423 2.071888 7 H 2.178967 1.078254 2.258103 3.278952 3.274618 8 H 3.278952 2.258103 1.078254 2.178967 3.274618 9 H 3.181424 3.301371 2.241144 1.076627 2.071887 6 7 8 9 6 H 0.000000 7 H 2.744641 0.000000 8 H 4.332708 2.743886 0.000000 9 H 4.096124 4.332707 2.744641 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 1.094002 -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 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4779827 9.2897782 4.6914684 ********************************************************************** 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 -- -19.18614 -10.21921 -10.21918 -10.17127 -10.17087 Alpha occ. eigenvalues -- -1.11265 -0.80189 -0.74776 -0.60146 -0.57192 Alpha occ. eigenvalues -- -0.54457 -0.45176 -0.44846 -0.41531 -0.40123 Alpha occ. eigenvalues -- -0.37573 -0.28351 -0.23477 Alpha virt. eigenvalues -- 0.00673 0.05943 0.06325 0.08511 0.09055 Alpha virt. eigenvalues -- 0.10411 0.15330 0.18503 0.25089 0.30469 Alpha virt. eigenvalues -- 0.32644 0.35367 0.39147 0.39186 0.39230 Alpha virt. eigenvalues -- 0.43728 0.46042 0.47118 0.49860 0.50073 Alpha virt. eigenvalues -- 0.54391 0.59133 0.62773 0.64270 0.64915 Alpha virt. eigenvalues -- 0.70801 0.72788 0.78990 0.79731 0.81671 Alpha virt. eigenvalues -- 0.84610 0.88555 0.96268 1.03031 1.08173 Alpha virt. eigenvalues -- 1.11452 1.13984 1.16326 1.21682 1.34879 Alpha virt. eigenvalues -- 1.44010 1.46321 1.48239 1.54108 1.55694 Alpha virt. eigenvalues -- 1.57104 1.61229 1.64508 1.66062 1.67917 Alpha virt. eigenvalues -- 1.74565 1.81837 1.84338 1.85843 1.87820 Alpha virt. eigenvalues -- 1.96975 2.00492 2.04280 2.17290 2.19028 Alpha virt. eigenvalues -- 2.28588 2.28934 2.37718 2.52270 2.54506 Alpha virt. eigenvalues -- 2.55775 2.62481 2.63427 2.64808 2.67420 Alpha virt. eigenvalues -- 2.68462 2.70270 2.71520 2.94110 2.97464 Alpha virt. eigenvalues -- 3.02231 3.13440 3.14134 3.16974 3.33219 Alpha virt. eigenvalues -- 3.41567 3.42737 3.50646 3.91878 3.94563 Alpha virt. eigenvalues -- 4.00016 4.06767 4.32490 4.81076 5.30309 Alpha virt. eigenvalues -- 5.77458 23.61102 23.81922 24.16253 24.23185 Alpha virt. eigenvalues -- 49.83835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.865537 0.570468 -0.096063 -0.156645 0.356001 0.417622 2 C 0.570468 4.949099 0.479765 -0.096063 -0.074270 -0.042643 3 C -0.096063 0.479765 4.949098 0.570468 -0.074270 0.006451 4 C -0.156645 -0.096063 0.570468 4.865537 0.356001 0.004217 5 O 0.356001 -0.074270 -0.074270 0.356001 7.705761 -0.023680 6 H 0.417622 -0.042643 0.006451 0.004217 -0.023680 0.526327 7 H -0.035435 0.410399 -0.037455 0.008898 0.003924 -0.001369 8 H 0.008898 -0.037455 0.410399 -0.035435 0.003924 -0.000207 9 H 0.004217 0.006451 -0.042643 0.417622 -0.023680 -0.000482 7 8 9 1 C -0.035435 0.008898 0.004217 2 C 0.410399 -0.037455 0.006451 3 C -0.037455 0.410399 -0.042643 4 C 0.008898 -0.035435 0.417622 5 O 0.003924 0.003924 -0.023680 6 H -0.001369 -0.000207 -0.000482 7 H 0.552424 -0.002621 -0.000207 8 H -0.002621 0.552424 -0.001369 9 H -0.000207 -0.001369 0.526327 Mulliken charges: 1 1 C 0.065399 2 C -0.165750 3 C -0.165750 4 C 0.065399 5 O -0.229710 6 H 0.113763 7 H 0.101443 8 H 0.101443 9 H 0.113763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.179162 2 C -0.064308 3 C -0.064307 4 C 0.179163 5 O -0.229710 Electronic spatial extent (au): = 290.5474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.6222 Z= 0.0000 Tot= 0.6222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0422 YY= -28.0557 ZZ= -31.7870 XY= 0.0000 XZ= 0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9195 YY= -0.0941 ZZ= -3.8254 XY= 0.0000 XZ= 0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.4585 ZZZ= -0.0006 XYY= 0.0000 XXY= -4.3360 XXZ= -0.0003 XZZ= 0.0000 YZZ= -3.3201 YYZ= 0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -162.9956 YYYY= -164.1325 ZZZZ= -33.8594 XXXY= 0.0000 XXXZ= -0.0013 YYYX= 0.0001 YYYZ= -0.0033 ZZZX= -0.0029 ZZZY= -0.0044 XXYY= -47.7304 XXZZ= -40.8188 YYZZ= -35.9431 XXYZ= -0.0004 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 1.609615973132D+02 E-N=-8.589048316225D+02 KE= 2.292361779395D+02 1\1\GINC-CX1-15-37-2\FOpt\RB3LYP\6-311G(d,p)\C4H4O1\SCAN-USER-1\24-Jan -2014\0\\# opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conver=9\\furan_opt\\0,1\C,-0.6266104805,0.9919415093,-0.00003771 75\C,0.7310220124,0.979596699,0.0000255669\C,1.1415772118,2.354201823, -0.0000161342\C,-0.0004487391,3.0884327534,-0.0001126624\O,-1.09175712 01,2.2726214097,-0.0001195647\H,-1.3776704124,0.2205562091,-0.00003613 89\H,1.3646266796,0.1071423273,0.0000964442\H,2.1498712182,2.736268276 9,0.0000159084\H,-0.2054429399,4.1453640121,-0.0001757019\\Version=ES6 4L-G09RevD.01\State=1-A\HF=-230.0834116\RMSD=6.068e-10\RMSF=1.542e-06\ Dipole=0.2345421,-0.0700509,0.0000128\Quadrupole=0.1744563,2.6696402,- 2.8440965,0.8182312,0.0001118,-0.0002306\PG=C01 [X(C4H4O1)]\\@ RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 10 minutes 32.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 15:26:24 2014.