Entering Gaussian System, Link 0=g09 Input=022-t-furfural.com Output=022-t-furfural.log Initial command: /usr/local/g09/l1.exe /tmp/Gau-2342.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 2343. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 7-May-2014 ****************************************** %chk=022-t-furfural Default route: MaxDisk=10GB ------------------------------ # 4-31G** MP2 Opt Geom=Connect ------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 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; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------- furfural trans -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0 0. 0. 0. C 1 1.36778 C 1 1.35862 2 106.61611 C 2 1.3737 1 110.10766 3 0. 0 C 3 1.36856 1 110.58769 2 0. 0 C 2 1.45486 1 116.96815 3 180. 0 H 3 1.07467 1 115.8378 2 180. 0 H 6 1.10265 2 114.72635 1 0. 0 O 6 1.22552 2 122.88972 1 180. 0 H 5 1.07557 3 125.98157 1 180. 0 H 4 1.07567 2 125.16256 1 180. 0 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3678 estimate D2E/DX2 ! ! R2 R(1,3) 1.3586 estimate D2E/DX2 ! ! R3 R(2,4) 1.3737 estimate D2E/DX2 ! ! R4 R(2,6) 1.4549 estimate D2E/DX2 ! ! R5 R(3,5) 1.3686 estimate D2E/DX2 ! ! R6 R(3,7) 1.0747 estimate D2E/DX2 ! ! R7 R(4,5) 1.4145 estimate D2E/DX2 ! ! R8 R(4,11) 1.0757 estimate D2E/DX2 ! ! R9 R(5,10) 1.0756 estimate D2E/DX2 ! ! R10 R(6,8) 1.1027 estimate D2E/DX2 ! ! R11 R(6,9) 1.2255 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.6161 estimate D2E/DX2 ! ! A2 A(1,2,4) 110.1077 estimate D2E/DX2 ! ! A3 A(1,2,6) 116.9681 estimate D2E/DX2 ! ! A4 A(4,2,6) 132.9242 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.5877 estimate D2E/DX2 ! ! A6 A(1,3,7) 115.8378 estimate D2E/DX2 ! ! A7 A(5,3,7) 133.5745 estimate D2E/DX2 ! ! A8 A(2,4,5) 106.2936 estimate D2E/DX2 ! ! A9 A(2,4,11) 125.1626 estimate D2E/DX2 ! ! A10 A(5,4,11) 128.5439 estimate D2E/DX2 ! ! A11 A(3,5,4) 106.395 estimate D2E/DX2 ! ! A12 A(3,5,10) 125.9816 estimate D2E/DX2 ! ! A13 A(4,5,10) 127.6235 estimate D2E/DX2 ! ! A14 A(2,6,8) 114.7264 estimate D2E/DX2 ! ! A15 A(2,6,9) 122.8897 estimate D2E/DX2 ! ! A16 A(8,6,9) 122.3839 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,3,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,4,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,2,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(6,2,4,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,6,8) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,6,9) 180.0 estimate D2E/DX2 ! ! D11 D(4,2,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(4,2,6,9) 0.0 estimate D2E/DX2 ! ! D13 D(1,3,5,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,3,5,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,3,5,4) 180.0 estimate D2E/DX2 ! ! D16 D(7,3,5,10) 0.0 estimate D2E/DX2 ! ! D17 D(2,4,5,3) 0.0 estimate D2E/DX2 ! ! D18 D(2,4,5,10) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,3) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 57 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367781 3 6 0 1.301889 0.000000 -0.388509 4 6 0 1.289973 0.000000 1.840039 5 6 0 2.129390 0.000000 0.701533 6 6 0 -1.296657 0.000000 2.027553 7 1 0 1.474110 0.000000 -1.449290 8 1 0 -2.161928 0.000000 1.344068 9 8 0 -1.423090 0.000000 3.246534 10 1 0 3.204713 0.000000 0.678591 11 1 0 1.569373 0.000000 2.878793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.367781 0.000000 3 C 1.358622 2.186199 0.000000 4 C 2.247170 1.373702 2.228580 0.000000 5 C 2.241974 2.231185 1.368557 1.414503 0.000000 6 C 2.406718 1.454860 3.548210 2.593417 3.673707 7 H 2.067231 3.179448 1.074671 3.294480 2.248429 8 H 2.545673 2.162058 3.872964 3.487349 4.339154 9 O 3.544738 2.356883 4.543021 3.055967 4.370027 10 H 3.275770 3.277982 2.181614 2.239463 1.075568 11 H 3.278777 2.178551 3.278232 1.075673 2.248128 6 7 8 9 10 6 C 0.000000 7 H 4.445851 0.000000 8 H 1.102654 4.585153 0.000000 9 O 1.225520 5.517656 2.040896 0.000000 10 H 4.699152 2.742784 5.407744 5.292531 0.000000 11 H 2.989771 4.329131 4.034598 3.014973 2.741391 11 11 H 0.000000 Stoichiometry C5H4O2 Framework group CS[SG(C5H4O2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.257325 -0.250217 0.000000 2 6 0 0.000000 0.288261 0.000000 3 6 0 1.101923 -1.599922 0.000000 4 6 0 -0.941967 -0.711617 0.000000 5 6 0 -0.225869 -1.931462 0.000000 6 6 0 -0.096015 1.739949 0.000000 7 1 0 2.009239 -2.175851 0.000000 8 1 0 0.872921 2.266266 0.000000 9 8 0 -1.166781 2.336069 0.000000 10 1 0 -0.628120 -2.928979 0.000000 11 1 0 -2.006831 -0.559510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1713397 2.0509342 1.6394474 Standard basis: 4-31G** (6D, 7F) There are 93 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 210 primitive gaussians, 125 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.6440962762 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 93 32 NBsUse= 125 1.00D-06 NBFU= 93 32 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (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') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=32078637. SCF Done: E(RHF) = -341.026030329 A.U. after 15 cycles Convg = 0.4679D-08 -V/T = 2.0081 ExpMin= 1.61D-01 ExpMax= 8.83D+02 ExpMxC= 8.83D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 125 NBasis= 125 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 118 NOA= 18 NOB= 18 NVA= 100 NVB= 100 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 25 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4510901893D-01 E2= -0.1357267460D+00 alpha-beta T2 = 0.2428335798D+00 E2= -0.7428547612D+00 beta-beta T2 = 0.4510901893D-01 E2= -0.1357267460D+00 ANorm= 0.1154578545D+01 E2 = -0.1014308253D+01 EUMP2 = -0.34204033858244D+03 IDoAtm=11111111111 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=31833076. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=6.11D-03 Max=1.01D-01 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.10D-03 Max=4.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=8.50D-04 Max=1.97D-02 LinEq1: Iter= 3 NonCon= 1 RMS=3.35D-04 Max=6.32D-03 LinEq1: Iter= 4 NonCon= 1 RMS=9.63D-05 Max=1.05D-03 LinEq1: Iter= 5 NonCon= 1 RMS=4.70D-05 Max=1.29D-03 LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=4.02D-04 LinEq1: Iter= 7 NonCon= 1 RMS=6.76D-06 Max=1.30D-04 LinEq1: Iter= 8 NonCon= 1 RMS=2.84D-06 Max=4.86D-05 LinEq1: Iter= 9 NonCon= 1 RMS=6.78D-07 Max=5.92D-06 LinEq1: Iter= 10 NonCon= 1 RMS=2.51D-07 Max=4.01D-06 LinEq1: Iter= 11 NonCon= 1 RMS=6.09D-08 Max=5.78D-07 LinEq1: Iter= 12 NonCon= 1 RMS=1.58D-08 Max=2.46D-07 LinEq1: Iter= 13 NonCon= 1 RMS=6.68D-09 Max=8.11D-08 LinEq1: Iter= 14 NonCon= 1 RMS=1.49D-09 Max=2.17D-08 LinEq1: Iter= 15 NonCon= 1 RMS=3.87D-10 Max=4.99D-09 LinEq1: Iter= 16 NonCon= 1 RMS=1.27D-10 Max=1.46D-09 LinEq1: Iter= 17 NonCon= 0 RMS=3.19D-11 Max=4.04D-10 Linear equations converged to 1.000D-10 1.000D-09 after 17 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.62323 -20.53193 -11.32830 -11.30380 -11.28584 Alpha occ. eigenvalues -- -11.24637 -11.23570 -1.47640 -1.37651 -1.10285 Alpha occ. eigenvalues -- -1.04166 -0.88748 -0.82161 -0.77779 -0.72842 Alpha occ. eigenvalues -- -0.66465 -0.65326 -0.61786 -0.59035 -0.58623 Alpha occ. eigenvalues -- -0.56069 -0.52380 -0.43155 -0.41187 -0.32981 Alpha virt. eigenvalues -- 0.08417 0.19842 0.25456 0.27622 0.28779 Alpha virt. eigenvalues -- 0.28838 0.30202 0.35076 0.39179 0.47033 Alpha virt. eigenvalues -- 0.48390 0.57128 0.60549 0.66232 0.76520 Alpha virt. eigenvalues -- 0.81499 0.81933 0.82780 0.84348 0.86222 Alpha virt. eigenvalues -- 0.90696 0.90932 0.91290 0.95586 0.98541 Alpha virt. eigenvalues -- 1.01814 1.07653 1.09447 1.11829 1.13797 Alpha virt. eigenvalues -- 1.14878 1.23193 1.27838 1.29752 1.31420 Alpha virt. eigenvalues -- 1.31986 1.36652 1.39821 1.41685 1.43138 Alpha virt. eigenvalues -- 1.49108 1.51184 1.58918 1.58997 1.60086 Alpha virt. eigenvalues -- 1.65112 1.72679 1.73556 1.77301 1.85171 Alpha virt. eigenvalues -- 1.91167 1.95690 2.05236 2.07935 2.12912 Alpha virt. eigenvalues -- 2.15224 2.17142 2.19110 2.23505 2.27781 Alpha virt. eigenvalues -- 2.28343 2.32074 2.37496 2.40462 2.44458 Alpha virt. eigenvalues -- 2.45174 2.50350 2.52491 2.60642 2.66275 Alpha virt. eigenvalues -- 2.68615 2.74965 2.75993 2.80313 2.80925 Alpha virt. eigenvalues -- 2.85281 2.89653 2.95978 2.98635 3.00412 Alpha virt. eigenvalues -- 3.08564 3.08858 3.15605 3.22534 3.26187 Alpha virt. eigenvalues -- 3.38526 3.39262 3.47845 3.54341 3.60884 Alpha virt. eigenvalues -- 3.82661 3.85931 4.15045 4.30468 4.37991 Alpha virt. eigenvalues -- 4.46075 4.59011 4.73528 4.90503 5.08187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.222476 0.251831 0.304196 -0.082317 -0.063852 -0.019886 2 C 0.251831 4.946198 -0.106949 0.621604 -0.085196 0.339793 3 C 0.304196 -0.106949 4.652068 -0.078262 0.630428 0.000801 4 C -0.082317 0.621604 -0.078262 4.842789 0.477245 -0.029031 5 C -0.063852 -0.085196 0.630428 0.477245 4.909728 0.002534 6 C -0.019886 0.339793 0.000801 -0.029031 0.002534 4.359024 7 H -0.026581 0.003322 0.407096 0.001755 -0.025742 -0.000016 8 H 0.006189 -0.098166 -0.000450 0.002265 0.000078 0.413239 9 O 0.001005 -0.082671 -0.000091 0.000328 0.000277 0.558744 10 H 0.002190 0.002519 -0.021800 -0.019940 0.394616 -0.000044 11 H 0.002026 -0.018600 0.002399 0.392537 -0.019437 -0.000208 7 8 9 10 11 1 O -0.026581 0.006189 0.001005 0.002190 0.002026 2 C 0.003322 -0.098166 -0.082671 0.002519 -0.018600 3 C 0.407096 -0.000450 -0.000091 -0.021800 0.002399 4 C 0.001755 0.002265 0.000328 -0.019940 0.392537 5 C -0.025742 0.000078 0.000277 0.394616 -0.019437 6 C -0.000016 0.413239 0.558744 -0.000044 -0.000208 7 H 0.461611 -0.000004 0.000000 0.000454 -0.000053 8 H -0.000004 0.575631 -0.035528 0.000002 0.000028 9 O 0.000000 -0.035528 8.087183 0.000001 0.001518 10 H 0.000454 0.000002 0.000001 0.479293 -0.000265 11 H -0.000053 0.000028 0.001518 -0.000265 0.452145 Mulliken atomic charges: 1 1 O -0.597275 2 C 0.226315 3 C 0.210563 4 C -0.128972 5 C -0.220679 6 C 0.375051 7 H 0.178158 8 H 0.136717 9 O -0.530764 10 H 0.162975 11 H 0.187911 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.597275 2 C 0.226315 3 C 0.388721 4 C 0.058939 5 C -0.057704 6 C 0.511768 9 O -0.530764 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 688.8393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7095 Y= -3.4261 Z= 0.0000 Tot= 3.8289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7478 YY= -39.4779 ZZ= -40.8984 XY= 4.8094 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9602 YY= 0.2301 ZZ= -1.1903 XY= 4.8094 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9307 YYY= -23.6977 ZZZ= 0.0000 XYY= 20.3422 XXY= -12.2467 XXZ= 0.0000 XZZ= 0.5925 YZZ= 6.1695 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.2433 YYYY= -600.9439 ZZZZ= -37.9419 XXXY= 57.9249 XXXZ= 0.0000 YYYX= 94.3584 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -135.6394 XXZZ= -46.5002 YYZZ= -110.1783 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.0342 N-N= 2.706440962762D+02 E-N=-1.339354044099D+03 KE= 3.382897374587D+02 Symmetry A' KE= 3.262271922075D+02 Symmetry A" KE= 1.206254525116D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000125238 0.000000000 -0.000111815 2 6 0.000113083 0.000000000 -0.000066051 3 6 0.000016305 0.000000000 0.000117038 4 6 -0.000016109 0.000000000 0.000022150 5 6 0.000000507 0.000000000 0.000008413 6 6 -0.000056934 0.000000000 0.000079512 7 1 0.000012112 0.000000000 0.000014186 8 1 -0.000000826 0.000000000 0.000008007 9 8 0.000052651 0.000000000 -0.000058029 10 1 0.000008559 0.000000000 -0.000006746 11 1 -0.000004110 0.000000000 -0.000006666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125238 RMS 0.000048122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131815 RMS 0.000040175 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.01363 0.01363 0.01916 0.02105 0.02175 Eigenvalues --- 0.02264 0.02321 0.02445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22194 0.24047 Eigenvalues --- 0.25000 0.33390 0.36522 0.36535 0.36646 Eigenvalues --- 0.37615 0.40943 0.44361 0.49141 0.51040 Eigenvalues --- 0.52178 0.929791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.87838629D-07 EMin= 1.36306310D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038169 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.56D-15 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58473 0.00003 0.00000 0.00007 0.00007 2.58481 R2 2.56742 0.00004 0.00000 0.00008 0.00008 2.56751 R3 2.59592 -0.00002 0.00000 -0.00004 -0.00004 2.59588 R4 2.74929 0.00002 0.00000 0.00005 0.00005 2.74933 R5 2.58620 -0.00002 0.00000 -0.00004 -0.00004 2.58615 R6 2.03083 -0.00001 0.00000 -0.00003 -0.00003 2.03080 R7 2.67302 -0.00006 0.00000 -0.00015 -0.00015 2.67287 R8 2.03273 -0.00001 0.00000 -0.00002 -0.00002 2.03271 R9 2.03253 0.00001 0.00000 0.00002 0.00002 2.03255 R10 2.08371 0.00000 0.00000 -0.00001 -0.00001 2.08370 R11 2.31590 -0.00006 0.00000 -0.00007 -0.00007 2.31583 A1 1.86080 -0.00013 0.00000 -0.00050 -0.00050 1.86031 A2 1.92174 0.00008 0.00000 0.00032 0.00032 1.92206 A3 2.04148 0.00006 0.00000 0.00022 0.00022 2.04170 A4 2.31996 -0.00013 0.00000 -0.00053 -0.00053 2.31943 A5 1.93012 0.00008 0.00000 0.00037 0.00037 1.93049 A6 2.02175 -0.00003 0.00000 -0.00009 -0.00009 2.02166 A7 2.33131 -0.00006 0.00000 -0.00027 -0.00027 2.33104 A8 1.85517 -0.00001 0.00000 -0.00005 -0.00005 1.85512 A9 2.18450 0.00000 0.00000 0.00001 0.00001 2.18451 A10 2.24351 0.00001 0.00000 0.00004 0.00004 2.24356 A11 1.85694 -0.00002 0.00000 -0.00013 -0.00013 1.85681 A12 2.19879 0.00000 0.00000 0.00002 0.00002 2.19882 A13 2.22745 0.00002 0.00000 0.00011 0.00011 2.22756 A14 2.00235 0.00005 0.00000 0.00022 0.00022 2.00257 A15 2.14483 -0.00008 0.00000 -0.00035 -0.00035 2.14448 A16 2.13600 0.00003 0.00000 0.00013 0.00013 2.13613 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.439187D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3678 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3586 -DE/DX = 0.0 ! ! R3 R(2,4) 1.3737 -DE/DX = 0.0 ! ! R4 R(2,6) 1.4549 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3686 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0747 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4145 -DE/DX = -0.0001 ! ! R8 R(4,11) 1.0757 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0756 -DE/DX = 0.0 ! ! R10 R(6,8) 1.1027 -DE/DX = 0.0 ! ! R11 R(6,9) 1.2255 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 106.6161 -DE/DX = -0.0001 ! ! A2 A(1,2,4) 110.1077 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 116.9681 -DE/DX = 0.0001 ! ! A4 A(4,2,6) 132.9242 -DE/DX = -0.0001 ! ! A5 A(1,3,5) 110.5877 -DE/DX = 0.0001 ! ! A6 A(1,3,7) 115.8378 -DE/DX = 0.0 ! ! A7 A(5,3,7) 133.5745 -DE/DX = -0.0001 ! ! A8 A(2,4,5) 106.2936 -DE/DX = 0.0 ! ! A9 A(2,4,11) 125.1626 -DE/DX = 0.0 ! ! A10 A(5,4,11) 128.5439 -DE/DX = 0.0 ! ! A11 A(3,5,4) 106.395 -DE/DX = 0.0 ! ! A12 A(3,5,10) 125.9816 -DE/DX = 0.0 ! ! A13 A(4,5,10) 127.6235 -DE/DX = 0.0 ! ! A14 A(2,6,8) 114.7264 -DE/DX = 0.0 ! ! A15 A(2,6,9) 122.8897 -DE/DX = -0.0001 ! ! A16 A(8,6,9) 122.3839 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,3,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,4,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(6,2,4,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,6,8) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) 180.0 -DE/DX = 0.0 ! ! D11 D(4,2,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(4,2,6,9) 0.0 -DE/DX = 0.0 ! ! D13 D(1,3,5,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,3,5,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,3,5,4) 180.0 -DE/DX = 0.0 ! ! D16 D(7,3,5,10) 0.0 -DE/DX = 0.0 ! ! D17 D(2,4,5,3) 0.0 -DE/DX = 0.0 ! ! D18 D(2,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,3) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367781 3 6 0 1.301889 0.000000 -0.388509 4 6 0 1.289973 0.000000 1.840039 5 6 0 2.129390 0.000000 0.701533 6 6 0 -1.296657 0.000000 2.027553 7 1 0 1.474110 0.000000 -1.449290 8 1 0 -2.161928 0.000000 1.344068 9 8 0 -1.423090 0.000000 3.246534 10 1 0 3.204713 0.000000 0.678591 11 1 0 1.569373 0.000000 2.878793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.367781 0.000000 3 C 1.358622 2.186199 0.000000 4 C 2.247170 1.373702 2.228580 0.000000 5 C 2.241974 2.231185 1.368557 1.414503 0.000000 6 C 2.406718 1.454860 3.548210 2.593417 3.673707 7 H 2.067231 3.179448 1.074671 3.294480 2.248429 8 H 2.545673 2.162058 3.872964 3.487349 4.339154 9 O 3.544738 2.356883 4.543021 3.055967 4.370027 10 H 3.275770 3.277982 2.181614 2.239463 1.075568 11 H 3.278777 2.178551 3.278232 1.075673 2.248128 6 7 8 9 10 6 C 0.000000 7 H 4.445851 0.000000 8 H 1.102654 4.585153 0.000000 9 O 1.225520 5.517656 2.040896 0.000000 10 H 4.699152 2.742784 5.407744 5.292531 0.000000 11 H 2.989771 4.329131 4.034598 3.014973 2.741391 11 11 H 0.000000 Stoichiometry C5H4O2 Framework group CS[SG(C5H4O2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.257325 -0.250217 0.000000 2 6 0 0.000000 0.288261 0.000000 3 6 0 1.101923 -1.599922 0.000000 4 6 0 -0.941967 -0.711617 0.000000 5 6 0 -0.225869 -1.931462 0.000000 6 6 0 -0.096015 1.739949 0.000000 7 1 0 2.009239 -2.175851 0.000000 8 1 0 0.872921 2.266266 0.000000 9 8 0 -1.166781 2.336069 0.000000 10 1 0 -0.628120 -2.928979 0.000000 11 1 0 -2.006831 -0.559510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1713397 2.0509342 1.6394474 1\1\GINC-VIVI\FOpt\RMP2-FC\4-31G**\C5H4O2\LMC\07-May-2014\0\\# 4-31G** MP2 Opt Geom=Connect\\furfural trans\\0,1\O,0.,0.,0.\C,0.,0.,1.367781 \C,1.3018889598,0.,-0.3885085264\C,1.2899725183,0.,1.8400394958\C,2.12 93896639,0.,0.7015331457\C,-1.296656711,0.,2.0275529253\H,1.4741102195 ,0.,-1.4492901232\H,-2.1619279569,0.,1.344068094\O,-1.4230898724,0.,3. 2465336168\H,3.2047129509,0.,0.6785908048\H,1.569372551,0.,2.878792606 3\\Version=EM64L-G09RevA.01\State=1-A'\HF=-341.0260303\MP2=-342.040338 6\RMSD=4.679e-09\RMSF=4.812e-05\Dipole=0.8016526,0.,-0.9416079\PG=CS [ SG(C5H4O2)]\\@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 2 minutes 27.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 7 21:49:16 2014. Initial command: /usr/local/g09/l1.exe /tmp/Gau-2342.inp -scrdir=/tmp/ Default is to use a total of 2 processors: 2 via shared-memory 1 via Linda Entering Link 1 = /usr/local/g09/l1.exe PID= 2372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.01 8-May-2009 7-May-2014 ****************************************** %chk=022-t-furfural Default route: MaxDisk=10GB -------------------------------------------------------- #PBE1PBE TD(NStates=15) 6-31G** geom=allcheck guess=read -------------------------------------------------------- 1/29=7,38=1/1; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,74=-13,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=2,108=15/1; 9/41=15,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Wed May 7 21:49:16 2014, MaxMem= 0 cpu: 0.1 (Enter /usr/local/g09/l101.exe) -------------- furfural trans -------------- Redundant internal coordinates taken from checkpoint file: 022-t-furfural.chk Charge = 0 Multiplicity = 1 O,0,0.,0.,0. C,0,0.,0.,1.367781 C,0,1.3018889598,0.,-0.3885085264 C,0,1.2899725183,0.,1.8400394958 C,0,2.1293896639,0.,0.7015331457 C,0,-1.296656711,0.,2.0275529253 H,0,1.4741102195,0.,-1.4492901232 H,0,-2.1619279569,0.,1.344068094 O,0,-1.4230898724,0.,3.2465336168 H,0,3.2047129509,0.,0.6785908048 H,0,1.569372551,0.,2.8787926063 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 16 12 12 12 12 12 1 1 16 1 AtmWgt= 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 0 1 AtZEff= -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 11 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Wed May 7 21:49:17 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.367781 3 6 0 1.301889 0.000000 -0.388509 4 6 0 1.289973 0.000000 1.840039 5 6 0 2.129390 0.000000 0.701533 6 6 0 -1.296657 0.000000 2.027553 7 1 0 1.474110 0.000000 -1.449290 8 1 0 -2.161928 0.000000 1.344068 9 8 0 -1.423090 0.000000 3.246534 10 1 0 3.204713 0.000000 0.678591 11 1 0 1.569373 0.000000 2.878793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.367781 0.000000 3 C 1.358622 2.186199 0.000000 4 C 2.247170 1.373702 2.228580 0.000000 5 C 2.241974 2.231185 1.368557 1.414503 0.000000 6 C 2.406718 1.454860 3.548210 2.593417 3.673707 7 H 2.067231 3.179448 1.074671 3.294480 2.248429 8 H 2.545673 2.162058 3.872964 3.487349 4.339154 9 O 3.544738 2.356883 4.543021 3.055967 4.370027 10 H 3.275770 3.277982 2.181614 2.239463 1.075568 11 H 3.278777 2.178551 3.278232 1.075673 2.248128 6 7 8 9 10 6 C 0.000000 7 H 4.445851 0.000000 8 H 1.102654 4.585153 0.000000 9 O 1.225520 5.517656 2.040896 0.000000 10 H 4.699152 2.742784 5.407744 5.292531 0.000000 11 H 2.989771 4.329131 4.034598 3.014973 2.741391 11 11 H 0.000000 Stoichiometry C5H4O2 Framework group CS[SG(C5H4O2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.257325 -0.250217 0.000000 2 6 0 0.000000 0.288261 0.000000 3 6 0 1.101923 -1.599922 0.000000 4 6 0 -0.941967 -0.711617 0.000000 5 6 0 -0.225869 -1.931462 0.000000 6 6 0 -0.096015 1.739949 0.000000 7 1 0 2.009239 -2.175851 0.000000 8 1 0 0.872921 2.266266 0.000000 9 8 0 -1.166781 2.336069 0.000000 10 1 0 -0.628120 -2.928979 0.000000 11 1 0 -2.006831 -0.559510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1713397 2.0509342 1.6394474 Leave Link 202 at Wed May 7 21:49:17 2014, MaxMem= 67108864 cpu: 0.0 (Enter /usr/local/g09/l301.exe) Standard basis: 6-31G(d,p) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 93 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 224 primitive gaussians, 125 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.6440962762 Hartrees. IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 11 NActive= 11 NUniq= 11 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed May 7 21:49:17 2014, MaxMem= 67108864 cpu: 0.3 (Enter /usr/local/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 93 32 NBsUse= 125 1.00D-06 NBFU= 93 32 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-10. NRdTot= 683 NPtTot= 86366 NUsed= 91303 NTot= 91335 NSgBfM= 125 125 125 125 125 NAtAll= 11 11. Leave Link 302 at Wed May 7 21:49:18 2014, MaxMem= 67108864 cpu: 0.8 (Enter /usr/local/g09/l308.exe) Leave Link 308 at Wed May 7 21:49:18 2014, MaxMem= 67108864 cpu: 0.1 (Enter /usr/local/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed May 7 21:49:19 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l401.exe) Initial guess read from the checkpoint file: 022-t-furfural.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (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') The electronic state of the initial guess is 1-A'. Leave Link 401 at Wed May 7 21:49:19 2014, MaxMem= 67108864 cpu: 0.8 (Enter /usr/local/g09/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. 91191 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=32169828. IEnd= 157939 IEndB= 157939 NGot= 67108864 MDV= 35971538 LenX= 35971538 LenY= 35955472 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -342.939649233149 DIIS: error= 2.00D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -342.939649233149 IErMin= 1 ErrMin= 2.00D-02 ErrMax= 2.00D-02 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 4.36D-02 IDIUse=3 WtCom= 8.00D-01 WtEn= 2.00D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.202 Goal= None Shift= 0.000 GapD= 0.202 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.45D-03 MaxDP=5.25D-02 OVMax= 6.89D-02 Cycle 2 Pass 1 IDiag 1: E= -342.953850281324 Delta-E= -0.014201048175 Rises=F Damp=T DIIS: error= 1.06D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -342.953850281324 IErMin= 2 ErrMin= 1.06D-02 ErrMax= 1.06D-02 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 4.36D-02 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01 Coeff-Com: -0.688D+00 0.169D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.615D+00 0.161D+01 Gap= 0.195 Goal= None Shift= 0.000 RMSDP=1.72D-03 MaxDP=3.68D-02 DE=-1.42D-02 OVMax= 5.83D-02 Cycle 3 Pass 1 IDiag 1: E= -342.960235666117 Delta-E= -0.006385384793 Rises=F Damp=F DIIS: error= 1.15D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -342.960235666117 IErMin= 2 ErrMin= 1.06D-02 ErrMax= 1.15D-02 EMaxC= 1.00D-01 BMatC= 1.22D-02 BMatP= 1.22D-02 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: -0.557D+00 0.113D+01 0.428D+00 Coeff-En: 0.000D+00 0.113D+00 0.887D+00 Coeff: -0.493D+00 0.101D+01 0.481D+00 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=9.19D-04 MaxDP=3.14D-02 DE=-6.39D-03 OVMax= 4.23D-02 Cycle 4 Pass 1 IDiag 1: E= -342.969019764838 Delta-E= -0.008784098722 Rises=F Damp=F DIIS: error= 3.90D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -342.969019764838 IErMin= 4 ErrMin= 3.90D-03 ErrMax= 3.90D-03 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 1.22D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.90D-02 Coeff-Com: -0.231D+00 0.453D+00 0.292D+00 0.486D+00 Coeff-En: 0.000D+00 0.000D+00 0.739D-01 0.926D+00 Coeff: -0.222D+00 0.435D+00 0.283D+00 0.503D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=2.75D-04 MaxDP=9.78D-03 DE=-8.78D-03 OVMax= 1.17D-02 Cycle 5 Pass 1 IDiag 1: E= -342.969849255861 Delta-E= -0.000829491023 Rises=F Damp=F DIIS: error= 5.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -342.969849255861 IErMin= 5 ErrMin= 5.50D-04 ErrMax= 5.50D-04 EMaxC= 1.00D-01 BMatC= 3.98D-05 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.50D-03 Coeff-Com: -0.984D-01 0.190D+00 0.137D+00 0.300D+00 0.471D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.978D-01 0.189D+00 0.136D+00 0.298D+00 0.474D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=5.02D-05 MaxDP=1.28D-03 DE=-8.29D-04 OVMax= 2.18D-03 Cycle 6 Pass 1 IDiag 1: E= -342.969878111133 Delta-E= -0.000028855272 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -342.969878111133 IErMin= 6 ErrMin= 1.66D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 3.98D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.613D-02 0.109D-01 0.162D-01 0.688D-01 0.238D+00 0.672D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.612D-02 0.109D-01 0.162D-01 0.687D-01 0.238D+00 0.673D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=4.86D-04 DE=-2.89D-05 OVMax= 1.08D-03 Cycle 7 Pass 1 IDiag 1: E= -342.969879913621 Delta-E= -0.000001802488 Rises=F Damp=F DIIS: error= 5.56D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -342.969879913621 IErMin= 7 ErrMin= 5.56D-05 ErrMax= 5.56D-05 EMaxC= 1.00D-01 BMatC= 4.89D-07 BMatP= 2.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-02-0.847D-02-0.603D-03 0.149D-01 0.833D-01 0.394D+00 Coeff-Com: 0.513D+00 Coeff: 0.409D-02-0.847D-02-0.603D-03 0.149D-01 0.833D-01 0.394D+00 Coeff: 0.513D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=1.43D-04 DE=-1.80D-06 OVMax= 3.95D-04 Cycle 8 Pass 1 IDiag 1: E= -342.969880402955 Delta-E= -0.000000489333 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -342.969880402955 IErMin= 8 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 4.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-02-0.789D-02-0.373D-02-0.627D-02-0.436D-02 0.957D-01 Coeff-Com: 0.249D+00 0.673D+00 Coeff: 0.401D-02-0.789D-02-0.373D-02-0.627D-02-0.436D-02 0.957D-01 Coeff: 0.249D+00 0.673D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=3.24D-05 DE=-4.89D-07 OVMax= 9.23D-05 Cycle 9 Pass 1 IDiag 1: E= -342.969880440596 Delta-E= -0.000000037641 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -342.969880440596 IErMin= 9 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 7.88D-10 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-03-0.548D-03-0.310D-03-0.139D-02-0.596D-02-0.234D-02 Coeff-Com: -0.471D-02 0.562D-01 0.959D+00 Coeff: 0.289D-03-0.548D-03-0.310D-03-0.139D-02-0.596D-02-0.234D-02 Coeff: -0.471D-02 0.562D-01 0.959D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.49D-07 MaxDP=6.12D-06 DE=-3.76D-08 OVMax= 2.56D-05 Cycle 10 Pass 1 IDiag 1: E= -342.969880441334 Delta-E= -0.000000000738 Rises=F Damp=F DIIS: error= 9.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -342.969880441334 IErMin=10 ErrMin= 9.19D-07 ErrMax= 9.19D-07 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 7.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-04 0.465D-04-0.501D-05-0.459D-03-0.321D-02-0.504D-02 Coeff-Com: -0.142D-01-0.788D-03 0.556D+00 0.468D+00 Coeff: -0.172D-04 0.465D-04-0.501D-05-0.459D-03-0.321D-02-0.504D-02 Coeff: -0.142D-01-0.788D-03 0.556D+00 0.468D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=3.83D-06 DE=-7.38D-10 OVMax= 8.63D-06 Cycle 11 Pass 1 IDiag 1: E= -342.969880441537 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -342.969880441537 IErMin=11 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 9.87D-12 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-04 0.910D-04 0.353D-04 0.640D-05-0.645D-03-0.173D-02 Coeff-Com: -0.511D-02-0.749D-02 0.105D+00 0.176D+00 0.734D+00 Coeff: -0.448D-04 0.910D-04 0.353D-04 0.640D-05-0.645D-03-0.173D-02 Coeff: -0.511D-02-0.749D-02 0.105D+00 0.176D+00 0.734D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=9.64D-07 DE=-2.03D-10 OVMax= 2.07D-06 Cycle 12 Pass 1 IDiag 1: E= -342.969880441544 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -342.969880441544 IErMin=12 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 9.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-04 0.488D-04 0.190D-04 0.378D-04-0.138D-03-0.677D-03 Coeff-Com: -0.203D-02-0.483D-02 0.170D-01 0.590D-01 0.424D+00 0.508D+00 Coeff: -0.245D-04 0.488D-04 0.190D-04 0.378D-04-0.138D-03-0.677D-03 Coeff: -0.203D-02-0.483D-02 0.170D-01 0.590D-01 0.424D+00 0.508D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=2.53D-07 DE=-7.05D-12 OVMax= 6.45D-07 Cycle 13 Pass 1 IDiag 1: E= -342.969880441548 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -342.969880441548 IErMin=13 ErrMin= 1.47D-08 ErrMax= 1.47D-08 EMaxC= 1.00D-01 BMatC= 2.86D-14 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-05 0.305D-05 0.117D-05 0.802D-05 0.210D-04 0.164D-04 Coeff-Com: 0.679D-05-0.348D-03-0.483D-02-0.480D-02 0.400D-01 0.123D+00 Coeff-Com: 0.847D+00 Coeff: -0.160D-05 0.305D-05 0.117D-05 0.802D-05 0.210D-04 0.164D-04 Coeff: 0.679D-05-0.348D-03-0.483D-02-0.480D-02 0.400D-01 0.123D+00 Coeff: 0.847D+00 Gap= 0.199 Goal= None Shift= 0.000 RMSDP=1.72D-09 MaxDP=3.50D-08 DE=-3.98D-12 OVMax= 8.16D-08 SCF Done: E(RPBE1PBE) = -342.969880442 A.U. after 13 cycles Convg = 0.1725D-08 -V/T = 2.0085 KE= 3.400960094203D+02 PE=-1.342221297993D+03 EE= 3.885113118551D+02 Leave Link 502 at Wed May 7 21:49:57 2014, MaxMem= 67108864 cpu: 37.5 (Enter /usr/local/g09/l801.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 7.58D-05 Largest core mixing into a valence orbital is 1.44D-05 Range of M.O.s used for correlation: 8 125 NBasis= 125 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 118 NOA= 18 NOB= 18 NVA= 100 NVB= 100 Leave Link 801 at Wed May 7 21:49:58 2014, MaxMem= 67108864 cpu: 0.2 (Enter /usr/local/g09/l914.exe) RHF ground state MDV= 67108864 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional 51000000 words for in-memory AO integral storage. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (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') 60 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 240 roots to seek: 60 dimension of matrix: 3600 Iteration 1 Dimension 60 NMult 60 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 60. CISAX will form 60 AO SS matrices at one time. NMat= 60 NSing= 60. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 60 IRICut= 150 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 60. CISAX will form 60 AO SS matrices at one time. NMat= 60 NSing= 60. New state 1 was old state 2 New state 2 was old state 1 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 8 New state 7 was old state 11 New state 8 was old state 10 New state 9 was old state 13 New state 10 was old state 12 New state 11 was old state 9 New state 12 was old state 14 No map to state 13 New state 14 was old state 6 Excitation Energies [eV] at current iteration: Root 1 : 3.747333117813623 Root 2 : 5.656197424943200 Root 3 : 6.284337792765562 Root 4 : 7.071028385109545 Root 5 : 7.848432717618840 Root 6 : 7.854256159194787 Root 7 : 8.511777786066755 Root 8 : 8.620233006972335 Root 9 : 8.662029307003833 Root 10 : 8.680478216811261 Root 11 : 8.718668102514686 Root 12 : 8.833701777358280 Root 13 : 9.322174966995437 Root 14 : 9.379328724714545 Root 15 : 9.518482827169743 Iteration 2 Dimension 90 NMult 90 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Root 1 not converged, maximum delta is 0.009111301120073 Root 2 not converged, maximum delta is 0.113447763936046 Root 3 not converged, maximum delta is 0.113669542845042 Root 4 not converged, maximum delta is 0.008762996122175 Root 5 not converged, maximum delta is 0.102144670350342 Root 6 not converged, maximum delta is 0.015393268597905 New state 7 was old state 11 Root 7 not converged, maximum delta is 0.090127759880189 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.199283908426657 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.478455150772891 New state 10 was old state 14 Root 10 not converged, maximum delta is 0.113795909161885 New state 11 was old state 9 Root 11 not converged, maximum delta is 0.332972138850800 New state 12 was old state 10 Root 12 not converged, maximum delta is 0.025412443882701 New state 13 was old state 12 Root 13 not converged, maximum delta is 0.065414741039336 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.026121991615126 Root 15 not converged, maximum delta is 0.114719094939521 Excitation Energies [eV] at current iteration: Root 1 : 3.712549204166969 Change is -0.034783913646654 Root 2 : 5.103509951318040 Change is -0.552687473625161 Root 3 : 5.987267167832867 Change is -0.297070624932696 Root 4 : 7.055683616274778 Change is -0.015344768834767 Root 5 : 7.264386433759134 Change is -0.584046283859706 Root 6 : 7.804727797922955 Change is -0.049528361271832 Root 7 : 8.398728063483718 Change is -0.319940039030967 Root 8 : 8.455211586506325 Change is -0.056566199560430 Root 9 : 8.543789031750370 Change is -0.076443975221964 Root 10 : 8.594042777010419 Change is -0.785285947704127 Root 11 : 8.613699207124071 Change is -0.048330099879762 Root 12 : 8.654389881585843 Change is -0.026088335225418 Root 13 : 8.791976189029826 Change is -0.041725588328453 Root 14 : 9.272690205064777 Change is -0.049484761930661 Root 15 : 9.406731768958187 Change is -0.111751058211556 Iteration 3 Dimension 120 NMult 120 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 30. CISAX will form 30 AO SS matrices at one time. NMat= 30 NSing= 30. Root 1 has converged. Root 2 not converged, maximum delta is 0.006051139952362 Root 3 not converged, maximum delta is 0.002810336067022 Root 4 has converged. Root 5 not converged, maximum delta is 0.008985679444741 Root 6 not converged, maximum delta is 0.001230093878275 Root 7 not converged, maximum delta is 0.023155788628472 Root 8 not converged, maximum delta is 0.005124849174438 Root 9 not converged, maximum delta is 0.006721298094410 Root 10 not converged, maximum delta is 0.007002375678053 Root 11 not converged, maximum delta is 0.004397156898565 Root 12 not converged, maximum delta is 0.003360545153353 Root 13 not converged, maximum delta is 0.001647220169246 Root 14 not converged, maximum delta is 0.001561515842826 Root 15 not converged, maximum delta is 0.213349057670964 Excitation Energies [eV] at current iteration: Root 1 : 3.712255817127187 Change is -0.000293387039782 Root 2 : 5.087023819280260 Change is -0.016486132037780 Root 3 : 5.981382637210767 Change is -0.005884530622100 Root 4 : 7.055347828826332 Change is -0.000335787448446 Root 5 : 7.249830780523965 Change is -0.014555653235168 Root 6 : 7.803709524547539 Change is -0.001018273375415 Root 7 : 8.386045051590505 Change is -0.012683011893213 Root 8 : 8.453420529116318 Change is -0.001791057390005 Root 9 : 8.542308746214053 Change is -0.001480285536318 Root 10 : 8.574005529157665 Change is -0.020037247852754 Root 11 : 8.612976375239171 Change is -0.000722831884899 Root 12 : 8.653850401201248 Change is -0.000539480384594 Root 13 : 8.791127008890289 Change is -0.000849180139538 Root 14 : 9.271505477142281 Change is -0.001184727922496 Root 15 : 9.317293821603528 Change is -0.089437947354659 Iteration 4 Dimension 146 NMult 146 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 26. CISAX will form 26 AO SS matrices at one time. NMat= 26 NSing= 26. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 2 NPass= 1 NMax= 26. CISAX will form 26 AO SS matrices at one time. NMat= 26 NSing= 26. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.001094215220337 Root 6 has converged. Root 7 not converged, maximum delta is 0.001251175661842 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.041595435685801 Excitation Energies [eV] at current iteration: Root 1 : 3.712255153565919 Change is -0.000000663561268 Root 2 : 5.086467006817537 Change is -0.000556812462723 Root 3 : 5.981231353806955 Change is -0.000151283403812 Root 4 : 7.055340622427591 Change is -0.000007206398740 Root 5 : 7.249379088659837 Change is -0.000451691864128 Root 6 : 7.803672425568204 Change is -0.000037098979336 Root 7 : 8.385434808158735 Change is -0.000610243431770 Root 8 : 8.453349582180024 Change is -0.000070946936294 Root 9 : 8.542237488868064 Change is -0.000071257345988 Root 10 : 8.572852127655072 Change is -0.001153401502593 Root 11 : 8.612952430943002 Change is -0.000023944296170 Root 12 : 8.653829472361499 Change is -0.000020928839750 Root 13 : 8.791093739667362 Change is -0.000033269222927 Root 14 : 9.271465249144699 Change is -0.000040227997582 Root 15 : 9.301837354935014 Change is -0.015456466668514 Iteration 5 Dimension 152 NMult 152 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.001146462599999 Excitation Energies [eV] at current iteration: Root 1 : 3.712255153565931 Change is 0.000000000000012 Root 2 : 5.086466126877256 Change is -0.000000879940281 Root 3 : 5.981229084457259 Change is -0.000002269349697 Root 4 : 7.055340622427600 Change is 0.000000000000009 Root 5 : 7.249359513467470 Change is -0.000019575192366 Root 6 : 7.803672425568174 Change is -0.000000000000029 Root 7 : 8.385403818470145 Change is -0.000030989688590 Root 8 : 8.453349582180044 Change is 0.000000000000020 Root 9 : 8.542237488868084 Change is 0.000000000000020 Root 10 : 8.572830397330982 Change is -0.000021730324091 Root 11 : 8.612952430943015 Change is 0.000000000000014 Root 12 : 8.653829472361535 Change is 0.000000000000035 Root 13 : 8.791093739667378 Change is 0.000000000000015 Root 14 : 9.271465249144681 Change is -0.000000000000018 Root 15 : 9.301368310671593 Change is -0.000469044263421 Iteration 6 Dimension 154 NMult 154 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Excitation Energies [eV] at current iteration: Root 1 : 3.712255153565913 Change is -0.000000000000018 Root 2 : 5.086465802030749 Change is -0.000000324846508 Root 3 : 5.981228902436350 Change is -0.000000182020909 Root 4 : 7.055340622427583 Change is -0.000000000000018 Root 5 : 7.249359508255045 Change is -0.000000005212425 Root 6 : 7.803672425568187 Change is 0.000000000000012 Root 7 : 8.385403613898809 Change is -0.000000204571335 Root 8 : 8.453349582180049 Change is 0.000000000000005 Root 9 : 8.542237488868079 Change is -0.000000000000005 Root 10 : 8.572829918729289 Change is -0.000000478601692 Root 11 : 8.612952430943031 Change is 0.000000000000015 Root 12 : 8.653829472361540 Change is 0.000000000000006 Root 13 : 8.791093739667412 Change is 0.000000000000033 Root 14 : 9.271465249144690 Change is 0.000000000000009 Root 15 : 9.301242741746004 Change is -0.000125568925589 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0290 0.0008 0.0001 2 0.4128 -1.6391 0.0000 2.8572 0.3560 3 0.2910 0.2532 0.0000 0.1488 0.0218 4 0.0000 0.0000 0.0546 0.0030 0.0005 5 -0.7408 0.0160 0.0000 0.5490 0.0975 6 0.0000 0.0000 0.0381 0.0014 0.0003 7 -0.0059 0.3192 0.0000 0.1019 0.0209 8 0.0000 0.0000 -0.0734 0.0054 0.0011 9 0.0000 0.0000 0.0259 0.0007 0.0001 10 0.0870 0.7509 0.0000 0.5714 0.1200 11 0.0000 0.0000 0.0217 0.0005 0.0001 12 0.0000 0.0000 -0.0221 0.0005 0.0001 13 0.0000 0.0000 -0.1379 0.0190 0.0041 14 0.0000 0.0000 0.0413 0.0017 0.0004 15 -0.3738 -0.2953 0.0000 0.2269 0.0517 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0050 0.0000 0.0001 2 -0.0711 0.2948 0.0000 0.0920 0.3281 3 -0.0598 -0.0584 0.0000 0.0070 0.0212 4 0.0000 0.0000 -0.0153 0.0002 0.0006 5 0.1917 0.0029 0.0000 0.0368 0.0920 6 0.0000 0.0000 -0.0208 0.0004 0.0010 7 0.0067 -0.0824 0.0000 0.0068 0.0148 8 0.0000 0.0000 0.0301 0.0009 0.0019 9 0.0000 0.0000 -0.0168 0.0003 0.0006 10 -0.0277 -0.2305 0.0000 0.0539 0.1140 11 0.0000 0.0000 -0.0133 0.0002 0.0004 12 0.0000 0.0000 0.0106 0.0001 0.0002 13 0.0000 0.0000 0.0433 0.0019 0.0039 14 0.0000 0.0000 -0.0264 0.0007 0.0014 15 0.1225 0.1067 0.0000 0.0264 0.0514 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.6999 0.4860 0.0000 2 0.0000 0.0000 -0.0616 3 0.0000 0.0000 -0.2613 4 -0.5455 0.2474 0.0000 5 0.0000 0.0000 0.7921 6 -0.6076 0.8990 0.0000 7 0.0000 0.0000 -0.0415 8 0.6876 0.8586 0.0000 9 0.1236 -0.7435 0.0000 10 0.0000 0.0000 -0.8070 11 -0.0976 0.3611 0.0000 12 0.6261 0.1311 0.0000 13 0.2392 0.1504 0.0000 14 -0.1176 0.0239 0.0000 15 0.0000 0.0000 0.1128 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.877438D+01 -0.626551D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.230518D+01 0.000000D+00 -0.105325D+02 3 0.000000D+00 0.000000D+00 0.000000D+00 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 -0.117883D+03 2 0.000000D+00 0.000000D+00 0.587180D+02 3 0.157418D+02 0.379738D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 -0.756705D+01 0.000000D+00 2 -0.968809D+01 0.000000D+00 -0.129756D+02 3 0.000000D+00 0.131480D+03 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 0.000000D+00 0.000000D+00 -0.240818D+02 2 0.000000D+00 0.000000D+00 -0.532933D+02 3 0.492071D+01 -0.503780D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 0.584703D+02 0.000000D+00 2 0.269375D+01 0.000000D+00 -0.650665D+01 3 0.000000D+00 0.115620D+01 0.000000D+00 4 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.104421D+02 0.467688D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 4 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.188284D+00 0.000000D+00 0.114400D+02 3 0.000000D+00 0.000000D+00 0.000000D+00 5 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 5 1 2 3 1 0.000000D+00 0.000000D+00 -0.189627D+02 2 0.000000D+00 0.000000D+00 -0.773890D+02 3 0.531397D-01 -0.355437D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 5 1 2 3 1 0.000000D+00 0.786048D+02 0.000000D+00 2 0.324642D+01 0.000000D+00 -0.144816D+01 3 0.000000D+00 -0.130357D+02 0.000000D+00 6 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.148192D+02 0.200851D+02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 6 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.126290D+02 0.000000D+00 0.215297D+02 3 0.000000D+00 0.000000D+00 0.000000D+00 7 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 7 1 2 3 1 0.000000D+00 0.000000D+00 0.157380D+02 2 0.000000D+00 0.000000D+00 0.315266D+01 3 -0.146170D+01 -0.118650D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 7 1 2 3 1 0.000000D+00 -0.909392D+01 0.000000D+00 2 0.684519D+00 0.000000D+00 0.129695D+01 3 0.000000D+00 -0.132259D+02 0.000000D+00 8 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.172640D+02 -0.240845D+02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 8 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.289362D+02 0.000000D+00 0.638812D+01 3 0.000000D+00 0.000000D+00 0.000000D+00 9 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 9 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.455344D+01 -0.116741D+02 0.000000D+00 R(velocity) tensor in inp. orien. for State= 9 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.893875D+01 0.000000D+00 -0.878167D+01 3 0.000000D+00 0.000000D+00 0.000000D+00 10 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 10 1 2 3 1 0.000000D+00 0.000000D+00 0.143752D+03 2 0.000000D+00 0.000000D+00 -0.450394D+03 3 0.301669D+02 -0.362484D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 10 1 2 3 1 0.000000D+00 0.357429D+03 0.000000D+00 2 -0.854422D+01 0.000000D+00 -0.291578D+02 3 0.000000D+00 -0.309457D+03 0.000000D+00 11 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 11 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.619313D+00 0.475402D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 11 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 -0.412629D+01 0.000000D+00 0.244090D+01 3 0.000000D+00 0.000000D+00 0.000000D+00 12 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 12 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.601263D+01 -0.114006D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 12 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.341509D+01 0.000000D+00 0.507825D+01 3 0.000000D+00 0.000000D+00 0.000000D+00 13 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 13 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.713019D+01 -0.417430D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 13 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.664427D+01 0.000000D+00 0.491102D+01 3 0.000000D+00 0.000000D+00 0.000000D+00 14 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 14 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 -0.414646D+01 -0.203094D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 14 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.349934D+01 0.000000D+00 0.301206D+01 3 0.000000D+00 0.000000D+00 0.000000D+00 15 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 15 1 2 3 1 0.000000D+00 0.000000D+00 0.345219D+02 2 0.000000D+00 0.000000D+00 0.763613D+02 3 0.269617D+01 -0.309575D+01 0.000000D+00 R(velocity) tensor in inp. orien. for State= 15 1 2 3 1 0.000000D+00 -0.837856D+02 0.000000D+00 2 0.178430D+01 0.000000D+00 -0.369720D+01 3 0.000000D+00 -0.167155D+01 0.000000D+00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) R(au) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0001 -0.0001 -0.0001 2 -0.0294 -0.4833 0.0000 0.5126 0.3418 3 -0.0174 -0.0148 0.0000 0.0322 0.0215 4 0.0000 0.0000 -0.0008 0.0008 0.0006 5 -0.1420 0.0000 0.0000 0.1420 0.0946 6 0.0000 0.0000 -0.0008 0.0008 0.0005 7 0.0000 -0.0263 0.0000 0.0263 0.0176 8 0.0000 0.0000 -0.0022 0.0022 0.0015 9 0.0000 0.0000 -0.0004 0.0004 0.0003 10 -0.0024 -0.1731 0.0000 0.1755 0.1170 11 0.0000 0.0000 -0.0003 0.0003 0.0002 12 0.0000 0.0000 -0.0002 0.0002 0.0002 13 0.0000 0.0000 -0.0060 0.0060 0.0040 14 0.0000 0.0000 -0.0011 0.0011 0.0007 15 -0.0458 -0.0315 0.0000 0.0773 0.0515 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A" 3.7123 eV 333.99 nm f=0.0001 =0.000 24 -> 26 0.69593 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -342.833457569 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A' 5.0865 eV 243.75 nm f=0.3560 =0.000 25 -> 26 0.70127 Excited State 3: Singlet-A' 5.9812 eV 207.29 nm f=0.0218 =0.000 23 -> 26 0.66409 25 -> 27 0.21522 Excited State 4: Singlet-A" 7.0553 eV 175.73 nm f=0.0005 =0.000 24 -> 26 -0.11378 24 -> 27 0.67716 24 -> 28 -0.15926 Excited State 5: Singlet-A' 7.2494 eV 171.03 nm f=0.0975 =0.000 23 -> 26 -0.20564 23 -> 27 -0.12733 25 -> 27 0.64608 Excited State 6: Singlet-A" 7.8037 eV 158.88 nm f=0.0003 =0.000 21 -> 26 0.69353 Excited State 7: Singlet-A' 8.3854 eV 147.86 nm f=0.0209 =0.000 22 -> 26 -0.29626 23 -> 27 -0.43392 25 -> 28 0.45632 Excited State 8: Singlet-A" 8.4533 eV 146.67 nm f=0.0011 =0.000 18 -> 26 0.28964 19 -> 26 -0.34290 20 -> 26 0.43979 24 -> 28 0.28341 Excited State 9: Singlet-A" 8.5422 eV 145.14 nm f=0.0001 =0.000 18 -> 26 -0.43678 19 -> 26 0.19478 20 -> 26 0.10580 24 -> 27 0.12938 24 -> 28 0.47917 Excited State 10: Singlet-A' 8.5728 eV 144.62 nm f=0.1200 =0.000 22 -> 26 0.55178 23 -> 27 -0.37547 25 -> 27 -0.14917 Excited State 11: Singlet-A" 8.6130 eV 143.95 nm f=0.0001 =0.000 18 -> 26 -0.10551 19 -> 26 0.29112 20 -> 26 0.48592 24 -> 28 -0.27812 25 -> 29 0.27273 Excited State 12: Singlet-A" 8.6538 eV 143.27 nm f=0.0001 =0.000 20 -> 26 -0.21312 24 -> 28 0.18101 25 -> 29 0.62793 Excited State 13: Singlet-A" 8.7911 eV 141.03 nm f=0.0041 =0.000 18 -> 26 0.44033 19 -> 26 0.48610 24 -> 28 0.21023 Excited State 14: Singlet-A" 9.2715 eV 133.73 nm f=0.0004 =0.000 25 -> 29 0.10179 25 -> 30 0.68077 Excited State 15: Singlet-A' 9.3012 eV 133.30 nm f=0.0517 =0.000 22 -> 26 0.15832 23 -> 27 0.31182 24 -> 29 -0.32373 24 -> 30 0.21202 25 -> 28 0.43863 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 280. Leave Link 914 at Wed May 7 22:02:28 2014, MaxMem= 67108864 cpu: 743.4 (Enter /usr/local/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.31829 -19.22021 -10.32592 -10.31168 -10.30054 Alpha occ. eigenvalues -- -10.26043 -10.25721 -1.16339 -1.06323 -0.84646 Alpha occ. eigenvalues -- -0.80323 -0.67404 -0.63390 -0.58831 -0.54872 Alpha occ. eigenvalues -- -0.49752 -0.49046 -0.44341 -0.43636 -0.43166 Alpha occ. eigenvalues -- -0.40730 -0.39739 -0.31227 -0.27008 -0.25698 Alpha virt. eigenvalues -- -0.05817 0.03421 0.10259 0.11773 0.13706 Alpha virt. eigenvalues -- 0.14900 0.16850 0.18307 0.20824 0.28168 Alpha virt. eigenvalues -- 0.29597 0.36075 0.39057 0.44036 0.51328 Alpha virt. eigenvalues -- 0.52655 0.55674 0.57269 0.57899 0.59372 Alpha virt. eigenvalues -- 0.61040 0.62521 0.65406 0.65718 0.69792 Alpha virt. eigenvalues -- 0.71486 0.80144 0.81370 0.83067 0.84732 Alpha virt. eigenvalues -- 0.86312 0.91152 0.96351 0.97409 0.97924 Alpha virt. eigenvalues -- 1.01831 1.01959 1.07529 1.09499 1.11697 Alpha virt. eigenvalues -- 1.19420 1.23651 1.24607 1.32726 1.33910 Alpha virt. eigenvalues -- 1.38493 1.38675 1.46459 1.49786 1.52626 Alpha virt. eigenvalues -- 1.55752 1.60515 1.74719 1.76229 1.81164 Alpha virt. eigenvalues -- 1.83126 1.86049 1.86656 1.93340 1.94377 Alpha virt. eigenvalues -- 1.96301 2.01527 2.05303 2.06346 2.11650 Alpha virt. eigenvalues -- 2.13805 2.15283 2.20925 2.29129 2.31643 Alpha virt. eigenvalues -- 2.38035 2.39955 2.44363 2.44804 2.45789 Alpha virt. eigenvalues -- 2.52834 2.54021 2.62546 2.63573 2.67410 Alpha virt. eigenvalues -- 2.68834 2.76048 2.79433 2.86340 2.90934 Alpha virt. eigenvalues -- 2.98835 3.02402 3.13347 3.20340 3.26860 Alpha virt. eigenvalues -- 3.47690 3.51256 3.79501 3.90111 4.04026 Alpha virt. eigenvalues -- 4.17934 4.31876 4.33467 4.60078 4.78793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.041271 0.271641 0.317551 -0.088202 -0.053027 -0.022921 2 C 0.271641 5.051187 -0.101128 0.551756 -0.059157 0.281174 3 C 0.317551 -0.101128 4.776709 -0.067593 0.578169 0.001462 4 C -0.088202 0.551756 -0.067593 4.932193 0.488954 -0.047486 5 C -0.053027 -0.059157 0.578169 0.488954 4.916272 0.007164 6 C -0.022921 0.281174 0.001462 -0.047486 0.007164 4.606800 7 H -0.033972 0.004336 0.391949 0.002940 -0.036737 -0.000077 8 H 0.006899 -0.121790 -0.000786 0.006181 0.000095 0.375190 9 O 0.001316 -0.085749 -0.000138 0.001564 0.000520 0.565090 10 H 0.003205 0.004150 -0.032617 -0.027366 0.378032 -0.000104 11 H 0.003097 -0.029035 0.004866 0.380881 -0.031264 -0.001746 7 8 9 10 11 1 O -0.033972 0.006899 0.001316 0.003205 0.003097 2 C 0.004336 -0.121790 -0.085749 0.004150 -0.029035 3 C 0.391949 -0.000786 -0.000138 -0.032617 0.004866 4 C 0.002940 0.006181 0.001564 -0.027366 0.380881 5 C -0.036737 0.000095 0.000520 0.378032 -0.031264 6 C -0.000077 0.375190 0.565090 -0.000104 -0.001746 7 H 0.508122 0.000001 0.000001 0.000177 -0.000089 8 H 0.000001 0.670409 -0.050300 0.000003 0.000084 9 O 0.000001 -0.050300 7.992059 0.000001 0.002220 10 H 0.000177 0.000003 0.000001 0.524809 -0.001321 11 H -0.000089 0.000084 0.002220 -0.001321 0.504046 Mulliken atomic charges: 1 1 O -0.446857 2 C 0.232615 3 C 0.131557 4 C -0.133821 5 C -0.189021 6 C 0.235453 7 H 0.163349 8 H 0.114016 9 O -0.426584 10 H 0.151032 11 H 0.168263 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.446857 2 C 0.232615 3 C 0.294906 4 C 0.034442 5 C -0.037989 6 C 0.349469 9 O -0.426584 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 687.5521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5444 Y= -3.2502 Z= 0.0000 Tot= 3.5985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9854 YY= -38.9726 ZZ= -40.4348 XY= 3.8825 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1455 YY= 0.1584 ZZ= -1.3039 XY= 3.8825 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7255 YYY= -21.9009 ZZZ= 0.0000 XYY= 17.0176 XXY= -10.6257 XXZ= 0.0000 XZZ= 0.4724 YZZ= 5.8528 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.1220 YYYY= -592.6784 ZZZZ= -37.5276 XXXY= 56.0194 XXXZ= 0.0000 YYYX= 88.0136 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -134.2981 XXZZ= -46.1812 YYZZ= -109.1923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.4848 N-N= 2.706440962762D+02 E-N=-1.342221298569D+03 KE= 3.400960094203D+02 Symmetry A' KE= 3.276873324635D+02 Symmetry A" KE= 1.240867695674D+01 Leave Link 601 at Wed May 7 22:02:29 2014, MaxMem= 67108864 cpu: 1.4 (Enter /usr/local/g09/l9999.exe) 1\1\GINC-VIVI\SP\RTD-PBE1PBE-FC\6-31G(d,p)\C5H4O2\LMC\07-May-2014\0\\# PBE1PBE TD(NStates=15) 6-31G** geom=allcheck guess=read\\furfural tran s\\0,1\O,0,0.,0.,0.\C,0,0.,0.,1.367781\C,0,1.3018889598,0.,-0.38850852 64\C,0,1.2899725183,0.,1.8400394958\C,0,2.1293896639,0.,0.7015331457\C ,0,-1.296656711,0.,2.0275529253\H,0,1.4741102195,0.,-1.4492901232\H,0, -2.1619279569,0.,1.344068094\O,0,-1.4230898724,0.,3.2465336168\H,0,3.2 047129509,0.,0.6785908048\H,0,1.569372551,0.,2.8787926063\\Version=EM6 4L-G09RevA.01\State=1-A'\HF=-342.9698804\RMSD=1.725e-09\PG=CS [SG(C5H4 O2)]\\@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 13 minutes 6.2 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed May 7 22:02:30 2014.