Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86488/Gau-9325.inp" -scrdir="/home/scan-user-1/run/86488/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9326. 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 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6346608.cx1b/rwf ----------------------------------------------- # opt=tight mp2/6-311+g(2d,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=112,11=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=112,11=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 -1.09106 0.35158 0.00001 C -0.71533 -0.96518 0.0001 C 0.71533 -0.96519 0.00002 C 1.09106 0.35158 -0.00004 O 0. 1.16185 -0.00009 H -2.04605 0.85298 0.00001 H -1.37685 -1.81872 0.00018 H 1.37685 -1.81872 0.00004 H 2.04605 0.85298 -0.00009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3693 estimate D2E/DX2 ! ! R2 R(1,5) 1.359 estimate D2E/DX2 ! ! R3 R(1,6) 1.0786 estimate D2E/DX2 ! ! R4 R(2,3) 1.4307 estimate D2E/DX2 ! ! R5 R(2,7) 1.0799 estimate D2E/DX2 ! ! R6 R(3,4) 1.3693 estimate D2E/DX2 ! ! R7 R(3,8) 1.0799 estimate D2E/DX2 ! ! R8 R(4,5) 1.359 estimate D2E/DX2 ! ! R9 R(4,9) 1.0786 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.6734 estimate D2E/DX2 ! ! A2 A(2,1,6) 133.6269 estimate D2E/DX2 ! ! A3 A(5,1,6) 115.6997 estimate D2E/DX2 ! ! A4 A(1,2,3) 105.9258 estimate D2E/DX2 ! ! A5 A(1,2,7) 126.2975 estimate D2E/DX2 ! ! A6 A(3,2,7) 127.7767 estimate D2E/DX2 ! ! A7 A(2,3,4) 105.9257 estimate D2E/DX2 ! ! A8 A(2,3,8) 127.7768 estimate D2E/DX2 ! ! A9 A(4,3,8) 126.2975 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.6734 estimate D2E/DX2 ! ! A11 A(3,4,9) 133.6269 estimate D2E/DX2 ! ! A12 A(5,4,9) 115.6997 estimate D2E/DX2 ! ! A13 A(1,5,4) 106.8017 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0009 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.9992 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.001 estimate D2E/DX2 ! ! D6 D(6,1,5,4) 179.9989 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0024 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -179.9991 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -179.9985 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0031 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 179.9991 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 179.9984 estimate D2E/DX2 ! ! D14 D(8,3,4,9) 0.0006 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0026 estimate D2E/DX2 ! ! D16 D(9,4,5,1) -179.9992 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 -1.091062 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369318 0.000000 3 C 2.235379 1.430664 0.000000 4 C 2.182124 2.235379 1.369319 0.000000 5 O 1.359026 2.244094 2.244095 1.359026 0.000000 6 H 1.078615 2.253117 3.306201 3.176930 2.069232 7 H 2.189029 1.079869 2.259584 3.286448 3.283208 8 H 3.286448 2.259585 1.079869 2.189029 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 -1.091063 0.351572 0.000012 2 6 0 -0.715328 -0.965187 0.000095 3 6 0 0.715336 -0.965182 0.000024 4 6 0 1.091061 0.351581 -0.000041 5 8 0 -0.000005 1.161846 -0.000085 6 1 0 -2.046054 0.852973 0.000010 7 1 0 -1.376838 -1.818723 0.000180 8 1 0 1.376852 -1.818712 0.000044 9 1 0 2.046048 0.852989 -0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5156987 9.1893894 4.6748489 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7022310137 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= 159 RedAO= T EigKep= 2.03D-05 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=83468802. 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) = -228.688800202 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0015 ExpMin= 4.38D-02 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: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10535821D+03 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 = 0.3575674981D-01 E2= -0.1042878180D+00 alpha-beta T2 = 0.1919990708D+00 E2= -0.5838386323D+00 beta-beta T2 = 0.3575674981D-01 E2= -0.1042878180D+00 ANorm= 0.1124060750D+01 E2 = -0.7924142683D+00 EUMP2 = -0.22948121447030D+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=83363452. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.67D-03 Max=6.11D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.31D-03 Max=2.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.24D-04 Max=1.40D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.45D-04 Max=4.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.88D-05 Max=1.41D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.15D-05 Max=3.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.61D-06 Max=7.08D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.92D-07 Max=2.89D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.05D-08 Max=7.24D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.20D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.53D-09 Max=1.48D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.14D-10 Max=2.46D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.95D-11 Max=3.14D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.62717 -11.29125 -11.29121 -11.23475 -11.23376 Alpha occ. eigenvalues -- -1.46306 -1.08503 -1.00487 -0.80940 -0.78258 Alpha occ. eigenvalues -- -0.74128 -0.63401 -0.61218 -0.57666 -0.57048 Alpha occ. eigenvalues -- -0.54175 -0.39756 -0.31741 Alpha virt. eigenvalues -- 0.06895 0.07788 0.08234 0.09741 0.10399 Alpha virt. eigenvalues -- 0.11978 0.12993 0.15049 0.15194 0.15464 Alpha virt. eigenvalues -- 0.15512 0.16478 0.19535 0.20657 0.22350 Alpha virt. eigenvalues -- 0.22460 0.26789 0.26874 0.28656 0.31200 Alpha virt. eigenvalues -- 0.31832 0.32620 0.35379 0.36313 0.38054 Alpha virt. eigenvalues -- 0.39407 0.41839 0.42420 0.50152 0.57930 Alpha virt. eigenvalues -- 0.60248 0.60862 0.65062 0.65469 0.67356 Alpha virt. eigenvalues -- 0.71166 0.73879 0.75472 0.76172 0.77146 Alpha virt. eigenvalues -- 0.78089 0.81279 0.86018 0.88928 0.90242 Alpha virt. eigenvalues -- 0.92203 0.93789 0.95082 0.95738 0.96340 Alpha virt. eigenvalues -- 0.99048 1.01955 1.07692 1.08045 1.12415 Alpha virt. eigenvalues -- 1.18445 1.21735 1.27737 1.32951 1.34967 Alpha virt. eigenvalues -- 1.36631 1.39896 1.40509 1.42504 1.46945 Alpha virt. eigenvalues -- 1.51550 1.53182 1.55355 1.61905 1.64629 Alpha virt. eigenvalues -- 1.69605 1.69658 1.74689 1.84824 1.86785 Alpha virt. eigenvalues -- 1.91641 2.01492 2.06919 2.08286 2.23776 Alpha virt. eigenvalues -- 2.34945 2.41469 2.43176 2.52407 2.54864 Alpha virt. eigenvalues -- 2.67730 2.67876 2.73351 2.81663 2.96769 Alpha virt. eigenvalues -- 3.00138 3.03899 3.08979 3.11346 3.14059 Alpha virt. eigenvalues -- 3.17531 3.21389 3.21603 3.38047 3.38964 Alpha virt. eigenvalues -- 3.45321 3.47601 3.49728 3.57067 3.59307 Alpha virt. eigenvalues -- 3.60524 3.71684 3.72195 3.74327 3.86662 Alpha virt. eigenvalues -- 3.87340 3.91217 3.93453 3.95475 3.95970 Alpha virt. eigenvalues -- 4.00091 4.00654 4.04283 4.07545 4.08282 Alpha virt. eigenvalues -- 4.08691 4.30153 4.30460 4.42952 4.44092 Alpha virt. eigenvalues -- 4.85272 4.99762 5.33298 5.53987 6.03946 Alpha virt. eigenvalues -- 6.49749 7.47171 7.48886 7.60615 7.88227 Alpha virt. eigenvalues -- 7.97028 24.89334 25.09967 25.24095 25.26161 Alpha virt. eigenvalues -- 51.65403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902759 0.645526 -0.040576 -0.176166 0.171055 0.420415 2 C 0.645526 4.757064 0.432255 -0.040576 -0.047905 -0.019276 3 C -0.040576 0.432255 4.757065 0.645525 -0.047905 -0.001854 4 C -0.176166 -0.040576 0.645525 4.902760 0.171056 0.011045 5 O 0.171055 -0.047905 -0.047905 0.171056 8.253769 -0.039264 6 H 0.420415 -0.019276 -0.001854 0.011045 -0.039264 0.500811 7 H -0.028788 0.410372 -0.021064 0.000517 0.006471 -0.001723 8 H 0.000517 -0.021064 0.410372 -0.028788 0.006470 -0.000055 9 H 0.011045 -0.001854 -0.019276 0.420415 -0.039264 -0.000188 7 8 9 1 C -0.028788 0.000517 0.011045 2 C 0.410372 -0.021064 -0.001854 3 C -0.021064 0.410372 -0.019276 4 C 0.000517 -0.028788 0.420415 5 O 0.006471 0.006470 -0.039264 6 H -0.001723 -0.000055 -0.000188 7 H 0.528274 -0.001485 -0.000055 8 H -0.001485 0.528274 -0.001723 9 H -0.000055 -0.001723 0.500811 Mulliken charges: 1 1 C 0.094213 2 C -0.114542 3 C -0.114543 4 C 0.094213 5 O -0.434482 6 H 0.130089 7 H 0.107482 8 H 0.107482 9 H 0.130089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224302 2 C -0.007060 3 C -0.007061 4 C 0.224302 5 O -0.434482 Electronic spatial extent (au): = 292.3180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8087 Z= 0.0001 Tot= 0.8087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.0754 YY= -28.1059 ZZ= -33.0082 XY= 0.0000 XZ= -0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3211 YY= 0.2906 ZZ= -4.6117 XY= 0.0000 XZ= -0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -2.9345 ZZZ= -0.0008 XYY= 0.0001 XXY= 4.9469 XXZ= -0.0002 XZZ= 0.0000 YZZ= 3.5423 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.3663 YYYY= -165.9507 ZZZZ= -39.4425 XXXY= -0.0001 XXXZ= 0.0011 YYYX= 0.0001 YYYZ= 0.0035 ZZZX= 0.0029 ZZZY= 0.0047 XXYY= -47.1049 XXZZ= -43.5385 YYZZ= -37.6572 XXYZ= 0.0003 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 1.607022310137D+02 E-N=-8.566929580757D+02 KE= 2.283397015296D+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 -0.003871923 -0.003453483 0.000000164 2 6 0.001399530 0.002760908 -0.000003273 3 6 -0.001399742 0.002762628 0.000004642 4 6 0.003871811 -0.003454183 -0.000005711 5 8 0.000000079 0.001345279 0.000004318 6 1 0.000163511 -0.000570259 0.000000033 7 1 0.000013130 0.000589921 -0.000000496 8 1 -0.000012889 0.000589432 0.000000920 9 1 -0.000163508 -0.000570244 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871923 RMS 0.001680198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003001609 RMS 0.001132813 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 --- 0.01952 0.02127 0.02166 0.02344 0.02432 Eigenvalues --- 0.02444 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22913 0.36010 0.36010 0.36162 Eigenvalues --- 0.36162 0.38967 0.44472 0.49704 0.51528 Eigenvalues --- 0.52657 RFO step: Lambda=-1.28705352D-04 EMin= 1.95207770D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00449336 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58764 -0.00300 0.00000 -0.00607 -0.00607 2.58157 R2 2.56819 0.00273 0.00000 0.00570 0.00569 2.57388 R3 2.03829 -0.00041 0.00000 -0.00113 -0.00113 2.03715 R4 2.70356 -0.00061 0.00000 -0.00239 -0.00238 2.70118 R5 2.04066 -0.00047 0.00000 -0.00132 -0.00132 2.03934 R6 2.58764 -0.00300 0.00000 -0.00607 -0.00607 2.58157 R7 2.04066 -0.00047 0.00000 -0.00132 -0.00132 2.03934 R8 2.56819 0.00273 0.00000 0.00570 0.00569 2.57388 R9 2.03829 -0.00041 0.00000 -0.00113 -0.00113 2.03715 A1 1.93161 -0.00156 0.00000 -0.00643 -0.00643 1.92519 A2 2.33223 0.00034 0.00000 0.00048 0.00049 2.33271 A3 2.01934 0.00122 0.00000 0.00594 0.00594 2.02529 A4 1.84875 0.00142 0.00000 0.00430 0.00431 1.85306 A5 2.20431 -0.00107 0.00000 -0.00439 -0.00439 2.19992 A6 2.23012 -0.00035 0.00000 0.00009 0.00008 2.23021 A7 1.84875 0.00142 0.00000 0.00430 0.00431 1.85306 A8 2.23013 -0.00035 0.00000 0.00009 0.00008 2.23021 A9 2.20431 -0.00107 0.00000 -0.00439 -0.00439 2.19992 A10 1.93161 -0.00156 0.00000 -0.00643 -0.00643 1.92518 A11 2.33223 0.00034 0.00000 0.00048 0.00049 2.33271 A12 2.01934 0.00122 0.00000 0.00594 0.00594 2.02529 A13 1.86404 0.00028 0.00000 0.00426 0.00425 1.86829 D1 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D6 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14157 D7 0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D8 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D9 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14156 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.00005 0.00000 0.00000 0.00014 0.00014 0.00008 D12 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D13 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14155 D14 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D15 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D16 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 Item Value Threshold Converged? Maximum Force 0.003002 0.000015 NO RMS Force 0.001133 0.000010 NO Maximum Displacement 0.010427 0.000060 NO RMS Displacement 0.004495 0.000040 NO Predicted change in Energy=-6.440374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095203 0.350279 0.000025 2 6 0 -0.714701 -0.961768 0.000067 3 6 0 0.714701 -0.961768 0.000059 4 6 0 1.095203 0.350279 -0.000073 5 8 0 0.000000 1.160020 -0.000044 6 1 0 -2.051569 0.847754 0.000032 7 1 0 -1.375859 -1.814695 0.000124 8 1 0 1.375859 -1.814695 0.000103 9 1 0 2.051569 0.847754 -0.000147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366107 0.000000 3 C 2.235446 1.429403 0.000000 4 C 2.190406 2.235446 1.366107 0.000000 5 O 1.362039 2.238924 2.238924 1.362039 0.000000 6 H 1.078015 2.249796 3.305544 3.185852 2.075197 7 H 2.183090 1.079173 2.257859 3.285309 3.277486 8 H 3.285309 2.257859 1.079173 2.183089 3.277486 9 H 3.185852 3.305544 2.249797 1.078015 2.075197 6 7 8 9 6 H 0.000000 7 H 2.746856 0.000000 8 H 4.340034 2.751718 0.000000 9 H 4.103137 4.340034 2.746856 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 -1.095203 0.350046 0.000019 2 6 0 -0.714702 -0.962001 0.000060 3 6 0 0.714701 -0.962002 0.000053 4 6 0 1.095203 0.350045 -0.000079 5 8 0 0.000001 1.159786 -0.000050 6 1 0 -2.051568 0.847522 0.000026 7 1 0 -1.375860 -1.814928 0.000118 8 1 0 1.375857 -1.814930 0.000097 9 1 0 2.051569 0.847519 -0.000154 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4736493 9.2391408 4.6774628 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7258699646 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= 159 RedAO= T EigKep= 2.01D-05 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83468802. 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) = -228.689064977 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0015 ExpMin= 4.38D-02 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: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10586419D+03 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 = 0.3571866178D-01 E2= -0.1042502402D+00 alpha-beta T2 = 0.1917999162D+00 E2= -0.5837046719D+00 beta-beta T2 = 0.3571866178D-01 E2= -0.1042502402D+00 ANorm= 0.1123938272D+01 E2 = -0.7922051523D+00 EUMP2 = -0.22948127012932D+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=83363452. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.68D-03 Max=6.22D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.31D-03 Max=2.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.26D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.45D-04 Max=4.87D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.85D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=3.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.52D-06 Max=7.22D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.82D-06 Max=2.17D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.96D-07 Max=3.05D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.11D-08 Max=7.34D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.17D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.53D-09 Max=1.44D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.15D-10 Max=2.40D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.00D-11 Max=3.27D-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 0.000265033 -0.001183048 -0.000000198 2 6 0.000473072 -0.000185035 0.000005017 3 6 -0.000472971 -0.000184843 -0.000007225 4 6 -0.000265036 -0.001183222 0.000008375 5 8 -0.000000059 0.002709970 -0.000006082 6 1 0.000193454 0.000121538 -0.000000129 7 1 -0.000065931 -0.000108429 0.000000656 8 1 0.000065899 -0.000108461 -0.000001349 9 1 -0.000193460 0.000121530 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709970 RMS 0.000636447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001487036 RMS 0.000406154 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= -5.57D-05 DEPred=-6.44D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9832D-02 Trust test= 8.64D-01 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01951 0.02126 0.02163 0.02344 0.02432 Eigenvalues --- 0.02444 0.15882 0.16000 0.16000 0.16197 Eigenvalues --- 0.22000 0.30978 0.32550 0.36010 0.36162 Eigenvalues --- 0.36243 0.36499 0.44514 0.46102 0.52659 Eigenvalues --- 0.54677 RFO step: Lambda=-1.59192966D-05 EMin= 1.95078167D-02 Quartic linear search produced a step of -0.11869. Iteration 1 RMS(Cart)= 0.00111565 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000202 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 2.58157 0.00018 0.00072 -0.00120 -0.00048 2.58109 R2 2.57388 0.00075 -0.00068 0.00270 0.00202 2.57590 R3 2.03715 -0.00012 0.00013 -0.00056 -0.00042 2.03673 R4 2.70118 -0.00079 0.00028 -0.00241 -0.00213 2.69905 R5 2.03934 0.00013 0.00016 -0.00001 0.00015 2.03949 R6 2.58157 0.00017 0.00072 -0.00120 -0.00048 2.58109 R7 2.03934 0.00013 0.00016 -0.00001 0.00015 2.03949 R8 2.57388 0.00075 -0.00068 0.00270 0.00202 2.57590 R9 2.03715 -0.00012 0.00013 -0.00056 -0.00042 2.03673 A1 1.92519 0.00082 0.00076 0.00169 0.00245 1.92764 A2 2.33271 -0.00021 -0.00006 -0.00040 -0.00046 2.33226 A3 2.02529 -0.00061 -0.00071 -0.00129 -0.00200 2.02329 A4 1.85306 -0.00008 -0.00051 0.00028 -0.00023 1.85283 A5 2.19992 0.00005 0.00052 -0.00060 -0.00008 2.19984 A6 2.23021 0.00002 -0.00001 0.00032 0.00031 2.23052 A7 1.85306 -0.00008 -0.00051 0.00028 -0.00023 1.85283 A8 2.23021 0.00002 -0.00001 0.00032 0.00031 2.23052 A9 2.19992 0.00005 0.00052 -0.00060 -0.00008 2.19984 A10 1.92518 0.00082 0.00076 0.00169 0.00245 1.92764 A11 2.33271 -0.00021 -0.00006 -0.00040 -0.00046 2.33226 A12 2.02529 -0.00061 -0.00071 -0.00129 -0.00200 2.02329 A13 1.86829 -0.00149 -0.00050 -0.00394 -0.00444 1.86385 D1 0.00003 0.00000 -0.00001 -0.00006 -0.00006 -0.00004 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14157 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D6 -3.14157 0.00000 -0.00001 -0.00004 -0.00004 3.14157 D7 -0.00007 0.00000 0.00001 0.00012 0.00014 0.00007 D8 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D9 3.14156 0.00000 0.00001 0.00007 0.00007 -3.14156 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 0.00008 0.00000 -0.00002 -0.00014 -0.00016 -0.00008 D12 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14157 D13 -3.14155 0.00000 -0.00001 -0.00007 -0.00008 3.14155 D14 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D15 -0.00006 0.00000 0.00001 0.00011 0.00012 0.00006 D16 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 Item Value Threshold Converged? Maximum Force 0.001487 0.000015 NO RMS Force 0.000406 0.000010 NO Maximum Displacement 0.005095 0.000060 NO RMS Displacement 0.001116 0.000040 NO Predicted change in Energy=-8.982960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094263 0.349908 0.000008 2 6 0 -0.714137 -0.961985 0.000103 3 6 0 0.714137 -0.961985 0.000016 4 6 0 1.094263 0.349908 -0.000035 5 8 0 0.000000 1.162716 -0.000087 6 1 0 -2.050542 0.847066 0.000002 7 1 0 -1.375607 -1.814767 0.000193 8 1 0 1.375607 -1.814767 0.000029 9 1 0 2.050542 0.847065 -0.000084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365854 0.000000 3 C 2.234137 1.428274 0.000000 4 C 2.188525 2.234137 1.365854 0.000000 5 O 1.363110 2.241505 2.241505 1.363109 0.000000 6 H 1.077792 2.249142 3.303954 3.183859 2.074694 7 H 2.182881 1.079250 2.257049 3.284216 3.279893 8 H 3.284216 2.257049 1.079250 2.182881 3.279893 9 H 3.183859 3.303954 2.249142 1.077792 2.074694 6 7 8 9 6 H 0.000000 7 H 2.746068 0.000000 8 H 4.338646 2.751215 0.000000 9 H 4.101084 4.338646 2.746068 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 -1.094262 0.349314 0.000008 2 6 0 -0.714137 -0.962579 0.000103 3 6 0 0.714137 -0.962579 0.000016 4 6 0 1.094263 0.349313 -0.000035 5 8 0 0.000000 1.162121 -0.000087 6 1 0 -2.050542 0.846472 0.000002 7 1 0 -1.375608 -1.815361 0.000193 8 1 0 1.375607 -1.815362 0.000030 9 1 0 2.050542 0.846470 -0.000084 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4876382 9.2221932 4.6765163 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7087217039 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= 159 RedAO= T EigKep= 2.00D-05 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83468802. 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) = -228.689001180 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0015 ExpMin= 4.38D-02 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: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10608162D+03 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 = 0.3572345463D-01 E2= -0.1042564369D+00 alpha-beta T2 = 0.1918365975D+00 E2= -0.5837651615D+00 beta-beta T2 = 0.3572345463D-01 E2= -0.1042564369D+00 ANorm= 0.1123958855D+01 E2 = -0.7922780352D+00 EUMP2 = -0.22948127921489D+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=83363452. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.69D-03 Max=6.25D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.31D-03 Max=2.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=4.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.87D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.14D-05 Max=3.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.57D-06 Max=7.33D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=2.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.97D-07 Max=3.08D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.15D-08 Max=7.39D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-09 Max=1.46D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.16D-10 Max=2.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.00D-11 Max=3.28D-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 -0.000219891 -0.000166211 0.000001114 2 6 -0.000156371 -0.000065987 -0.000005500 3 6 0.000156431 -0.000066104 0.000007376 4 6 0.000219924 -0.000166189 -0.000008010 5 8 -0.000000039 0.000299616 0.000005072 6 1 -0.000040786 0.000107491 0.000000204 7 1 -0.000069100 -0.000025075 -0.000000770 8 1 0.000069049 -0.000025031 0.000001400 9 1 0.000040783 0.000107490 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299616 RMS 0.000111686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310606 RMS 0.000086052 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= -9.09D-06 DEPred=-8.98D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-03 DXNew= 5.0454D-01 2.2068D-02 Trust test= 1.01D+00 RLast= 7.36D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01951 0.02126 0.02164 0.02344 0.02432 Eigenvalues --- 0.02444 0.15383 0.16000 0.16000 0.16193 Eigenvalues --- 0.22000 0.30228 0.33424 0.36010 0.36162 Eigenvalues --- 0.36219 0.36369 0.44497 0.48065 0.52657 Eigenvalues --- 0.53567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.51514873D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01105 -0.01105 Iteration 1 RMS(Cart)= 0.00031309 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58109 0.00011 -0.00001 0.00016 0.00015 2.58124 R2 2.57590 0.00023 0.00002 0.00056 0.00059 2.57649 R3 2.03673 0.00009 0.00000 0.00022 0.00021 2.03694 R4 2.69905 0.00031 -0.00002 0.00066 0.00064 2.69968 R5 2.03949 0.00006 0.00000 0.00017 0.00017 2.03966 R6 2.58109 0.00011 -0.00001 0.00016 0.00015 2.58124 R7 2.03949 0.00006 0.00000 0.00017 0.00017 2.03966 R8 2.57590 0.00023 0.00002 0.00056 0.00059 2.57649 R9 2.03673 0.00009 0.00000 0.00022 0.00021 2.03694 A1 1.92764 -0.00001 0.00003 -0.00001 0.00002 1.92766 A2 2.33226 0.00008 -0.00001 0.00051 0.00050 2.33276 A3 2.02329 -0.00007 -0.00002 -0.00050 -0.00052 2.02277 A4 1.85283 0.00000 0.00000 0.00002 0.00002 1.85285 A5 2.19984 -0.00004 0.00000 -0.00029 -0.00029 2.19955 A6 2.23052 0.00004 0.00000 0.00027 0.00027 2.23079 A7 1.85283 0.00000 0.00000 0.00002 0.00002 1.85285 A8 2.23052 0.00004 0.00000 0.00027 0.00027 2.23079 A9 2.19984 -0.00004 0.00000 -0.00029 -0.00029 2.19955 A10 1.92764 -0.00001 0.00003 -0.00001 0.00002 1.92766 A11 2.33226 0.00008 -0.00001 0.00051 0.00050 2.33276 A12 2.02329 -0.00007 -0.00002 -0.00050 -0.00052 2.02277 A13 1.86385 0.00002 -0.00005 -0.00003 -0.00008 1.86377 D1 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00006 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14155 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D6 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D7 0.00007 0.00000 0.00000 -0.00018 -0.00018 -0.00011 D8 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14155 D9 -3.14156 0.00000 0.00000 -0.00009 -0.00009 3.14154 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.00008 0.00000 0.00000 0.00020 0.00020 0.00012 D12 3.14157 0.00000 0.00000 0.00007 0.00006 -3.14155 D13 3.14155 0.00000 0.00000 0.00009 0.00009 -3.14154 D14 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D15 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D16 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 Item Value Threshold Converged? Maximum Force 0.000311 0.000015 NO RMS Force 0.000086 0.000010 NO Maximum Displacement 0.000858 0.000060 NO RMS Displacement 0.000313 0.000040 NO Predicted change in Energy=-3.821052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094480 0.349776 0.000033 2 6 0 -0.714306 -0.962185 0.000055 3 6 0 0.714306 -0.962185 0.000070 4 6 0 1.094480 0.349775 -0.000082 5 8 0 0.000000 1.162810 -0.000042 6 1 0 -2.050619 0.847446 0.000046 7 1 0 -1.376062 -1.814861 0.000103 8 1 0 1.376062 -1.814861 0.000125 9 1 0 2.050619 0.847446 -0.000162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365933 0.000000 3 C 2.234490 1.428611 0.000000 4 C 2.188960 2.234490 1.365933 0.000000 5 O 1.363419 2.241838 2.241838 1.363419 0.000000 6 H 1.077904 2.249555 3.304478 3.184231 2.074727 7 H 2.182875 1.079341 2.257585 3.284696 3.280255 8 H 3.284696 2.257585 1.079341 2.182875 3.280255 9 H 3.184231 3.304478 2.249555 1.077904 2.074727 6 7 8 9 6 H 0.000000 7 H 2.746435 0.000000 8 H 4.339357 2.752123 0.000000 9 H 4.101238 4.339357 2.746435 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 -1.094480 0.349255 0.000026 2 6 0 -0.714306 -0.962706 0.000049 3 6 0 0.714306 -0.962706 0.000064 4 6 0 1.094480 0.349255 -0.000089 5 8 0 0.000000 1.162290 -0.000049 6 1 0 -2.050619 0.846925 0.000039 7 1 0 -1.376061 -1.815382 0.000097 8 1 0 1.376062 -1.815382 0.000118 9 1 0 2.050619 0.846925 -0.000168 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4840108 9.2200221 4.6750768 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6840592459 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= 159 RedAO= T EigKep= 2.00D-05 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83468802. 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) = -228.688959236 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0015 ExpMin= 4.38D-02 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: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10601662D+03 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 = 0.3572970220D-01 E2= -0.1042583589D+00 alpha-beta T2 = 0.1918824360D+00 E2= -0.5838036888D+00 beta-beta T2 = 0.3572970220D-01 E2= -0.1042583589D+00 ANorm= 0.1123984804D+01 E2 = -0.7923204065D+00 EUMP2 = -0.22948127964225D+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=83363452. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.69D-03 Max=6.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=4.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.88D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.14D-05 Max=3.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.58D-06 Max=7.35D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=2.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-07 Max=3.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.16D-08 Max=7.41D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-09 Max=1.46D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.16D-10 Max=2.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.00D-11 Max=3.29D-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 -0.000022853 -0.000054819 -0.000002448 2 6 -0.000029926 0.000011792 0.000008587 3 6 0.000029924 0.000011768 -0.000011002 4 6 0.000022868 -0.000054804 0.000011332 5 8 -0.000000006 0.000023444 -0.000006549 6 1 0.000008227 0.000024902 -0.000000394 7 1 -0.000003758 0.000006404 0.000001236 8 1 0.000003752 0.000006407 -0.000002032 9 1 -0.000008228 0.000024905 0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054819 RMS 0.000020672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042730 RMS 0.000012333 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= -4.27D-07 DEPred=-3.82D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.67D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01952 0.02126 0.02184 0.02349 0.02432 Eigenvalues --- 0.02444 0.13277 0.16000 0.16000 0.16028 Eigenvalues --- 0.22000 0.30136 0.33944 0.36010 0.36162 Eigenvalues --- 0.36228 0.36524 0.44500 0.46369 0.52657 Eigenvalues --- 0.55771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.38993407D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13950 -0.13901 -0.00049 Iteration 1 RMS(Cart)= 0.00013131 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58124 -0.00001 0.00002 -0.00006 -0.00004 2.58120 R2 2.57649 0.00001 0.00008 -0.00002 0.00007 2.57656 R3 2.03694 0.00000 0.00003 -0.00001 0.00002 2.03696 R4 2.69968 0.00004 0.00009 0.00003 0.00012 2.69981 R5 2.03966 0.00000 0.00002 -0.00003 0.00000 2.03966 R6 2.58124 -0.00001 0.00002 -0.00006 -0.00004 2.58120 R7 2.03966 0.00000 0.00002 -0.00003 0.00000 2.03966 R8 2.57649 0.00001 0.00008 -0.00002 0.00007 2.57656 R9 2.03694 0.00000 0.00003 -0.00001 0.00002 2.03696 A1 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A2 2.33276 0.00003 0.00007 0.00014 0.00021 2.33297 A3 2.02277 -0.00003 -0.00007 -0.00014 -0.00021 2.02256 A4 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A5 2.19955 -0.00001 -0.00004 -0.00002 -0.00006 2.19949 A6 2.23079 0.00001 0.00004 0.00003 0.00006 2.23085 A7 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A8 2.23079 0.00001 0.00004 0.00003 0.00006 2.23085 A9 2.19955 -0.00001 -0.00004 -0.00002 -0.00006 2.19949 A10 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A11 2.33276 0.00003 0.00007 0.00014 0.00021 2.33297 A12 2.02277 -0.00003 -0.00007 -0.00014 -0.00021 2.02256 A13 1.86377 0.00001 -0.00001 0.00001 0.00000 1.86377 D1 0.00006 0.00000 0.00001 -0.00019 -0.00018 -0.00012 D2 -3.14158 0.00000 0.00000 -0.00004 -0.00003 3.14157 D3 -3.14155 0.00000 0.00001 -0.00012 -0.00011 3.14152 D4 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 -3.14157 0.00000 0.00001 -0.00008 -0.00007 3.14155 D7 -0.00011 0.00001 -0.00002 0.00033 0.00030 0.00020 D8 3.14155 0.00000 -0.00001 0.00013 0.00012 -3.14151 D9 3.14154 0.00000 -0.00001 0.00017 0.00016 -3.14149 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 0.00012 -0.00001 0.00003 -0.00035 -0.00033 -0.00021 D12 -3.14155 0.00000 0.00001 -0.00012 -0.00011 3.14152 D13 -3.14154 0.00000 0.00001 -0.00016 -0.00015 3.14150 D14 -0.00002 0.00000 -0.00001 0.00007 0.00007 0.00004 D15 -0.00008 0.00000 -0.00002 0.00024 0.00022 0.00014 D16 3.14157 0.00000 0.00000 0.00006 0.00005 -3.14156 Item Value Threshold Converged? Maximum Force 0.000043 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000310 0.000060 NO RMS Displacement 0.000131 0.000040 NO Predicted change in Energy=-1.962069D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094507 0.349710 -0.000013 2 6 0 -0.714338 -0.962232 0.000139 3 6 0 0.714338 -0.962232 -0.000023 4 6 0 1.094507 0.349710 -0.000003 5 8 0 0.000000 1.162768 -0.000109 6 1 0 -2.050550 0.847582 -0.000035 7 1 0 -1.376147 -1.814865 0.000260 8 1 0 1.376147 -1.814865 -0.000039 9 1 0 2.050550 0.847582 -0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365913 0.000000 3 C 2.234527 1.428676 0.000000 4 C 2.189014 2.234527 1.365913 0.000000 5 O 1.363455 2.241853 2.241853 1.363455 0.000000 6 H 1.077913 2.249642 3.304547 3.184220 2.074632 7 H 2.182820 1.079340 2.257678 3.284739 3.280256 8 H 3.284739 2.257678 1.079340 2.182820 3.280256 9 H 3.184220 3.304547 2.249642 1.077913 2.074632 6 7 8 9 6 H 0.000000 7 H 2.746533 0.000000 8 H 4.339456 2.752294 0.000000 9 H 4.101100 4.339456 2.746533 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 -1.094507 0.349229 -0.000010 2 6 0 -0.714338 -0.962713 0.000142 3 6 0 0.714338 -0.962713 -0.000020 4 6 0 1.094507 0.349229 0.000000 5 8 0 0.000000 1.162287 -0.000105 6 1 0 -2.050550 0.847101 -0.000031 7 1 0 -1.376147 -1.815345 0.000263 8 1 0 1.376147 -1.815346 -0.000036 9 1 0 2.050550 0.847101 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4835825 9.2199978 4.6749664 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6821733926 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= 159 RedAO= T EigKep= 2.00D-05 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83468802. 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) = -228.688957946 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0015 ExpMin= 4.38D-02 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: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10601033D+03 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 = 0.3572982078D-01 E2= -0.1042580324D+00 alpha-beta T2 = 0.1918845689D+00 E2= -0.5838056523D+00 beta-beta T2 = 0.3572982078D-01 E2= -0.1042580324D+00 ANorm= 0.1123985859D+01 E2 = -0.7923217170D+00 EUMP2 = -0.22948127966296D+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=83363452. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.69D-03 Max=6.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=4.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.88D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.14D-05 Max=3.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.58D-06 Max=7.35D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=2.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-07 Max=3.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.16D-08 Max=7.42D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-09 Max=1.46D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.16D-10 Max=2.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.00D-11 Max=3.29D-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 0.000002657 -0.000002942 0.000005697 2 6 -0.000000492 0.000004752 -0.000016338 3 6 0.000000490 0.000004753 0.000020251 4 6 -0.000002654 -0.000002945 -0.000020059 5 8 -0.000000003 -0.000007779 0.000010590 6 1 0.000002768 0.000001685 0.000000844 7 1 0.000002363 0.000000395 -0.000002419 8 1 -0.000002361 0.000000393 0.000003701 9 1 -0.000002769 0.000001686 -0.000002266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020251 RMS 0.000007251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011598 RMS 0.000004228 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= -2.07D-08 DEPred=-1.96D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.74D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.01960 0.02127 0.02316 0.02428 0.02443 Eigenvalues --- 0.03367 0.10753 0.15945 0.16000 0.16000 Eigenvalues --- 0.22000 0.29957 0.33463 0.36010 0.36162 Eigenvalues --- 0.36229 0.36605 0.44500 0.46414 0.52657 Eigenvalues --- 0.56069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.60812 0.47573 -0.08477 0.00091 Iteration 1 RMS(Cart)= 0.00008332 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58120 -0.00001 0.00003 -0.00004 -0.00001 2.58119 R2 2.57656 -0.00001 0.00002 -0.00002 0.00000 2.57656 R3 2.03696 0.00000 0.00001 -0.00001 0.00000 2.03696 R4 2.69981 0.00000 0.00001 0.00001 0.00001 2.69982 R5 2.03966 0.00000 0.00002 -0.00002 0.00000 2.03965 R6 2.58120 -0.00001 0.00003 -0.00004 -0.00001 2.58119 R7 2.03966 0.00000 0.00002 -0.00002 0.00000 2.03965 R8 2.57656 -0.00001 0.00002 -0.00002 0.00000 2.57656 R9 2.03696 0.00000 0.00001 -0.00001 0.00000 2.03696 A1 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A2 2.33297 0.00000 -0.00004 0.00008 0.00004 2.33301 A3 2.02256 0.00000 0.00004 -0.00008 -0.00004 2.02252 A4 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A5 2.19949 0.00000 0.00000 0.00000 0.00000 2.19948 A6 2.23085 0.00000 0.00000 0.00001 0.00000 2.23085 A7 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A8 2.23085 0.00000 0.00000 0.00001 0.00000 2.23085 A9 2.19949 0.00000 0.00000 0.00000 0.00000 2.19948 A10 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A11 2.33297 0.00000 -0.00004 0.00008 0.00004 2.33301 A12 2.02256 0.00000 0.00004 -0.00008 -0.00004 2.02252 A13 1.86377 0.00000 0.00000 0.00000 0.00000 1.86377 D1 -0.00012 0.00001 0.00008 0.00008 0.00016 0.00004 D2 3.14157 0.00000 0.00001 0.00002 0.00004 -3.14158 D3 3.14152 0.00000 0.00005 0.00004 0.00009 -3.14157 D4 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 D5 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D6 3.14155 0.00000 0.00003 0.00002 0.00005 -3.14159 D7 0.00020 -0.00001 -0.00013 -0.00012 -0.00025 -0.00006 D8 -3.14151 0.00000 -0.00005 -0.00005 -0.00010 3.14157 D9 -3.14149 -0.00001 -0.00007 -0.00006 -0.00013 3.14157 D10 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D11 -0.00021 0.00001 0.00014 0.00012 0.00026 0.00005 D12 3.14152 0.00000 0.00005 0.00004 0.00009 -3.14157 D13 3.14150 0.00001 0.00007 0.00005 0.00012 -3.14157 D14 0.00004 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 D15 0.00014 -0.00001 -0.00010 -0.00007 -0.00017 -0.00003 D16 -3.14156 0.00000 -0.00002 -0.00001 -0.00003 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000258 0.000060 NO RMS Displacement 0.000083 0.000040 NO Predicted change in Energy=-6.896545D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094509 0.349698 0.000027 2 6 0 -0.714341 -0.962238 0.000068 3 6 0 0.714341 -0.962238 0.000054 4 6 0 1.094509 0.349698 -0.000067 5 8 0 0.000000 1.162755 -0.000062 6 1 0 -2.050531 0.847609 0.000036 7 1 0 -1.376152 -1.814868 0.000128 8 1 0 1.376152 -1.814868 0.000097 9 1 0 2.050531 0.847609 -0.000137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365907 0.000000 3 C 2.234528 1.428683 0.000000 4 C 2.189017 2.234528 1.365907 0.000000 5 O 1.363456 2.241847 2.241847 1.363456 0.000000 6 H 1.077912 2.249656 3.304553 3.184209 2.074607 7 H 2.182812 1.079338 2.257684 3.284738 3.280249 8 H 3.284738 2.257684 1.079338 2.182812 3.280249 9 H 3.184209 3.304553 2.249656 1.077912 2.074607 6 7 8 9 6 H 0.000000 7 H 2.746556 0.000000 8 H 4.339463 2.752303 0.000000 9 H 4.101062 4.339463 2.746556 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 -1.094509 0.349225 0.000024 2 6 0 -0.714341 -0.962711 0.000065 3 6 0 0.714341 -0.962712 0.000051 4 6 0 1.094509 0.349225 -0.000071 5 8 0 0.000000 1.162282 -0.000065 6 1 0 -2.050531 0.847136 0.000032 7 1 0 -1.376152 -1.815341 0.000125 8 1 0 1.376152 -1.815341 0.000094 9 1 0 2.050531 0.847136 -0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4835681 9.2200395 4.6749736 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 242 primitive gaussians, 169 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.6822976991 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= 159 RedAO= T EigKep= 2.00D-05 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=83468802. 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) = -228.688958539 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0015 ExpMin= 4.38D-02 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: 6 159 NBasis= 159 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 154 NOA= 13 NOB= 13 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10601017D+03 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 = 0.3572972025D-01 E2= -0.1042579283D+00 alpha-beta T2 = 0.1918840798D+00 E2= -0.5838052648D+00 beta-beta T2 = 0.3572972025D-01 E2= -0.1042579283D+00 ANorm= 0.1123985552D+01 E2 = -0.7923211215D+00 EUMP2 = -0.22948127966041D+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=83363452. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.69D-03 Max=6.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-03 Max=2.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-04 Max=4.88D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.88D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.14D-05 Max=3.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.58D-06 Max=7.35D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.84D-06 Max=2.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.98D-07 Max=3.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.16D-08 Max=7.42D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.54D-09 Max=1.46D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.16D-10 Max=2.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.00D-11 Max=3.29D-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 0.000003962 0.000005644 -0.000002627 2 6 0.000003385 0.000001339 0.000004881 3 6 -0.000003386 0.000001341 -0.000005433 4 6 -0.000003962 0.000005641 0.000004631 5 8 -0.000000001 -0.000007590 -0.000001477 6 1 0.000000441 -0.000002183 -0.000000338 7 1 0.000002143 -0.000001004 0.000000774 8 1 -0.000002142 -0.000001005 -0.000000953 9 1 -0.000000441 -0.000002183 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007590 RMS 0.000003255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006893 RMS 0.000002100 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= 2.55D-09 DEPred=-6.90D-09 R=-3.70D-01 Trust test=-3.70D-01 RLast= 5.11D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 1 1 0 Eigenvalues --- 0.01962 0.02127 0.02327 0.02428 0.02443 Eigenvalues --- 0.05515 0.12110 0.15798 0.16000 0.16000 Eigenvalues --- 0.22000 0.29580 0.32886 0.36010 0.36162 Eigenvalues --- 0.36226 0.36511 0.44500 0.47175 0.52657 Eigenvalues --- 0.53750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.79308 0.19449 -0.00761 0.01927 0.00077 Iteration 1 RMS(Cart)= 0.00002141 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 2.58119 0.00000 0.00000 0.00000 0.00000 2.58119 R2 2.57656 0.00000 -0.00001 0.00000 -0.00001 2.57654 R3 2.03696 0.00000 0.00000 0.00000 0.00000 2.03696 R4 2.69982 -0.00001 -0.00002 0.00000 -0.00002 2.69980 R5 2.03965 0.00000 0.00000 0.00000 0.00000 2.03965 R6 2.58119 0.00000 0.00000 0.00000 0.00000 2.58119 R7 2.03965 0.00000 0.00000 0.00000 0.00000 2.03965 R8 2.57656 0.00000 -0.00001 0.00000 -0.00001 2.57654 R9 2.03696 0.00000 0.00000 0.00000 0.00000 2.03696 A1 1.92766 0.00000 0.00000 0.00000 0.00000 1.92765 A2 2.33301 0.00000 -0.00002 0.00001 -0.00002 2.33299 A3 2.02252 0.00000 0.00002 0.00000 0.00002 2.02254 A4 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A5 2.19948 0.00000 0.00001 0.00001 0.00002 2.19950 A6 2.23085 0.00000 -0.00001 -0.00001 -0.00002 2.23084 A7 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 A8 2.23085 0.00000 -0.00001 -0.00001 -0.00002 2.23084 A9 2.19948 0.00000 0.00001 0.00001 0.00002 2.19950 A10 1.92766 0.00000 0.00000 0.00000 0.00000 1.92765 A11 2.33301 0.00000 -0.00002 0.00001 -0.00002 2.33299 A12 2.02252 0.00000 0.00002 0.00000 0.00002 2.02254 A13 1.86377 0.00000 0.00000 0.00000 0.00001 1.86378 D1 0.00004 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 D2 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D3 -3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14159 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D6 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D7 -0.00006 0.00000 0.00005 0.00001 0.00006 0.00000 D8 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14159 D9 3.14157 0.00000 0.00003 0.00000 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 -0.00005 0.00000 D12 -3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14159 D13 -3.14157 0.00000 -0.00002 0.00001 -0.00002 -3.14159 D14 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D15 -0.00003 0.00000 0.00004 -0.00002 0.00002 -0.00001 D16 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000059 0.000060 YES RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-5.913681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3659 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3635 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0779 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4287 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0793 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3659 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0793 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3635 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0779 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4466 -DE/DX = 0.0 ! ! A2 A(2,1,6) 133.6715 -DE/DX = 0.0 ! ! A3 A(5,1,6) 115.8819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.1603 -DE/DX = 0.0 ! ! A5 A(1,2,7) 126.0211 -DE/DX = 0.0 ! ! A6 A(3,2,7) 127.8186 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.1603 -DE/DX = 0.0 ! ! A8 A(2,3,8) 127.8186 -DE/DX = 0.0 ! ! A9 A(4,3,8) 126.0211 -DE/DX = 0.0 ! ! A10 A(3,4,5) 110.4466 -DE/DX = 0.0 ! ! A11 A(3,4,9) 133.6715 -DE/DX = 0.0 ! ! A12 A(5,4,9) 115.8819 -DE/DX = 0.0 ! ! A13 A(1,5,4) 106.7863 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0023 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0007 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0012 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0005 -DE/DX = 0.0 ! ! D6 D(6,1,5,4) -179.9996 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0032 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -180.0014 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -180.0015 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0003 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.003 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0012 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -179.9987 -DE/DX = 0.0 ! ! D14 D(8,3,4,9) -0.0006 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.0017 -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 -1.094509 0.349698 0.000027 2 6 0 -0.714341 -0.962238 0.000068 3 6 0 0.714341 -0.962238 0.000054 4 6 0 1.094509 0.349698 -0.000067 5 8 0 0.000000 1.162755 -0.000062 6 1 0 -2.050531 0.847609 0.000036 7 1 0 -1.376152 -1.814868 0.000128 8 1 0 1.376152 -1.814868 0.000097 9 1 0 2.050531 0.847609 -0.000137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365907 0.000000 3 C 2.234528 1.428683 0.000000 4 C 2.189017 2.234528 1.365907 0.000000 5 O 1.363456 2.241847 2.241847 1.363456 0.000000 6 H 1.077912 2.249656 3.304553 3.184209 2.074607 7 H 2.182812 1.079338 2.257684 3.284738 3.280249 8 H 3.284738 2.257684 1.079338 2.182812 3.280249 9 H 3.184209 3.304553 2.249656 1.077912 2.074607 6 7 8 9 6 H 0.000000 7 H 2.746556 0.000000 8 H 4.339463 2.752303 0.000000 9 H 4.101062 4.339463 2.746556 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 -1.094509 0.349225 0.000024 2 6 0 -0.714341 -0.962711 0.000065 3 6 0 0.714341 -0.962712 0.000051 4 6 0 1.094509 0.349225 -0.000071 5 8 0 0.000000 1.162282 -0.000065 6 1 0 -2.050531 0.847136 0.000032 7 1 0 -1.376152 -1.815341 0.000125 8 1 0 1.376152 -1.815341 0.000094 9 1 0 2.050531 0.847136 -0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4835681 9.2200395 4.6749736 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.62581 -11.29105 -11.29100 -11.23410 -11.23310 Alpha occ. eigenvalues -- -1.45933 -1.08584 -1.00477 -0.80821 -0.78338 Alpha occ. eigenvalues -- -0.74068 -0.63203 -0.61163 -0.57717 -0.56918 Alpha occ. eigenvalues -- -0.54278 -0.39811 -0.31824 Alpha virt. eigenvalues -- 0.06893 0.07778 0.08247 0.09744 0.10394 Alpha virt. eigenvalues -- 0.11966 0.12974 0.15053 0.15189 0.15464 Alpha virt. eigenvalues -- 0.15535 0.16484 0.19523 0.20664 0.22339 Alpha virt. eigenvalues -- 0.22464 0.26780 0.26964 0.28664 0.31189 Alpha virt. eigenvalues -- 0.31822 0.32649 0.35407 0.36262 0.38009 Alpha virt. eigenvalues -- 0.39354 0.41922 0.42438 0.50165 0.58029 Alpha virt. eigenvalues -- 0.60159 0.60780 0.65047 0.65442 0.67355 Alpha virt. eigenvalues -- 0.71124 0.73788 0.75450 0.76167 0.77162 Alpha virt. eigenvalues -- 0.78149 0.81306 0.86165 0.89099 0.90283 Alpha virt. eigenvalues -- 0.92270 0.93733 0.95076 0.95772 0.96350 Alpha virt. eigenvalues -- 0.98982 1.02008 1.07604 1.08081 1.12525 Alpha virt. eigenvalues -- 1.18408 1.21747 1.27864 1.32981 1.35012 Alpha virt. eigenvalues -- 1.36749 1.39887 1.40534 1.42495 1.47165 Alpha virt. eigenvalues -- 1.51772 1.53257 1.55341 1.62007 1.64636 Alpha virt. eigenvalues -- 1.69611 1.69815 1.74729 1.84995 1.86732 Alpha virt. eigenvalues -- 1.91548 2.01606 2.06861 2.08366 2.23539 Alpha virt. eigenvalues -- 2.35021 2.41620 2.43002 2.52362 2.55270 Alpha virt. eigenvalues -- 2.67972 2.68005 2.73113 2.81333 2.96586 Alpha virt. eigenvalues -- 3.00252 3.04026 3.08760 3.11303 3.14034 Alpha virt. eigenvalues -- 3.17608 3.21476 3.21697 3.38068 3.39228 Alpha virt. eigenvalues -- 3.44950 3.47647 3.49621 3.56822 3.59048 Alpha virt. eigenvalues -- 3.60484 3.71442 3.72191 3.74156 3.86876 Alpha virt. eigenvalues -- 3.87478 3.91547 3.93644 3.95310 3.96381 Alpha virt. eigenvalues -- 4.00510 4.01105 4.04246 4.07698 4.07960 Alpha virt. eigenvalues -- 4.08766 4.30222 4.30454 4.43140 4.44303 Alpha virt. eigenvalues -- 4.85672 5.00449 5.34057 5.54074 6.03350 Alpha virt. eigenvalues -- 6.48562 7.47187 7.48834 7.60769 7.87995 Alpha virt. eigenvalues -- 7.97400 24.88987 25.09924 25.24798 25.26740 Alpha virt. eigenvalues -- 51.65512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899356 0.645904 -0.040153 -0.174637 0.171855 0.420213 2 C 0.645904 4.757158 0.430452 -0.040153 -0.048571 -0.019370 3 C -0.040153 0.430452 4.757158 0.645904 -0.048571 -0.001806 4 C -0.174637 -0.040153 0.645904 4.899356 0.171855 0.010898 5 O 0.171855 -0.048571 -0.048571 0.171855 8.257273 -0.038760 6 H 0.420213 -0.019370 -0.001806 0.010898 -0.038760 0.500216 7 H -0.028982 0.410157 -0.020975 0.000483 0.006528 -0.001774 8 H 0.000483 -0.020975 0.410157 -0.028982 0.006528 -0.000053 9 H 0.010898 -0.001806 -0.019370 0.420213 -0.038760 -0.000184 7 8 9 1 C -0.028982 0.000483 0.010898 2 C 0.410157 -0.020975 -0.001806 3 C -0.020975 0.410157 -0.019370 4 C 0.000483 -0.028982 0.420213 5 O 0.006528 0.006528 -0.038760 6 H -0.001774 -0.000053 -0.000184 7 H 0.529345 -0.001530 -0.000053 8 H -0.001530 0.529345 -0.001774 9 H -0.000053 -0.001774 0.500216 Mulliken charges: 1 1 C 0.095062 2 C -0.112795 3 C -0.112795 4 C 0.095062 5 O -0.439378 6 H 0.130621 7 H 0.106801 8 H 0.106801 9 H 0.130621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225683 2 C -0.005994 3 C -0.005994 4 C 0.225683 5 O -0.439378 Electronic spatial extent (au): = 292.2551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8329 Z= 0.0000 Tot= 0.8329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9829 YY= -28.1726 ZZ= -32.9830 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3966 YY= 0.2069 ZZ= -4.6035 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.9876 ZZZ= -0.0006 XYY= 0.0000 XXY= 4.9830 XXZ= -0.0003 XZZ= 0.0000 YZZ= 3.4998 YYZ= 0.0006 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.2208 YYYY= -165.7551 ZZZZ= -39.3423 XXXY= 0.0000 XXXZ= 0.0009 YYYX= 0.0000 YYYZ= 0.0031 ZZZX= 0.0030 ZZZY= 0.0043 XXYY= -47.1624 XXZZ= -43.5531 YYZZ= -37.5411 XXYZ= 0.0002 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 1.606822976991D+02 E-N=-8.566771540057D+02 KE= 2.283474977344D+02 1\1\GINC-CX1-14-33-2\FOpt\RMP2-FC\6-311+G(2d,p)\C4H4O1\SCAN-USER-1\26- Jan-2014\0\\# opt=tight mp2/6-311+g(2d,p) geom=connectivity\\furan_opt \\0,1\C,-1.0945085005,0.3496981399,0.0000273069\C,-0.7143414329,-0.962 237938,0.0000683444\C,0.714341397,-0.9622379754,0.0000543157\C,1.09450 85302,0.3496980815,-0.0000670831\O,0.0000000356,1.1627553374,-0.000061 8426\H,-2.0505310371,0.8476094398,0.0000356\H,-1.3761515917,-1.8148676 69,0.0001282684\H,1.3761515059,-1.8148677424,0.0000972829\H,2.05053109 35,0.8476093261,-0.0001371926\\Version=ES64L-G09RevD.01\State=1-A\HF=- 228.6889585\MP2=-229.4812797\RMSD=5.221e-09\RMSF=3.255e-06\Dipole=0.,- 0.2625746,0.0000136\PG=C01 [X(C4H4O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 19 minutes 6.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 21:09:48 2014.