Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/201083/Gau-20588.inp" -scrdir="/scratch/webmo-13362/201083/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20589. 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: EM64L-G09RevD.01 24-Apr-2013 1-Feb-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Acetic Anhydride ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 O 4 B8 5 A7 6 D6 0 O 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.5008 B2 1.40188 B3 1.40188 B4 1.5008 B5 1.08928 B6 1.09233 B7 1.09296 B8 1.20751 B9 1.20751 B10 1.08928 B11 1.09233 B12 1.09296 A1 109.1533 A2 119.2838 A3 109.1533 A4 109.28008 A5 109.90093 A6 109.37915 A7 127.19829 A8 127.19829 A9 109.28008 A10 109.90093 A11 109.37915 D1 -155.36014 D2 -155.36014 D3 -174.32621 D4 -53.05999 D5 65.04512 D6 3.12719 D7 177.4534 D8 -174.32621 D9 -53.05999 D10 65.04512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 estimate D2E/DX2 ! ! R2 R(1,11) 1.0893 estimate D2E/DX2 ! ! R3 R(1,12) 1.0923 estimate D2E/DX2 ! ! R4 R(1,13) 1.093 estimate D2E/DX2 ! ! R5 R(2,3) 1.4019 estimate D2E/DX2 ! ! R6 R(2,10) 1.2075 estimate D2E/DX2 ! ! R7 R(3,4) 1.4019 estimate D2E/DX2 ! ! R8 R(4,5) 1.5008 estimate D2E/DX2 ! ! R9 R(4,9) 1.2075 estimate D2E/DX2 ! ! R10 R(5,6) 1.0893 estimate D2E/DX2 ! ! R11 R(5,7) 1.0923 estimate D2E/DX2 ! ! R12 R(5,8) 1.093 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.2801 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.9009 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.3791 estimate D2E/DX2 ! ! A4 A(11,1,12) 110.3807 estimate D2E/DX2 ! ! A5 A(11,1,13) 110.1263 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.7529 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.1533 estimate D2E/DX2 ! ! A8 A(1,2,10) 127.1983 estimate D2E/DX2 ! ! A9 A(3,2,10) 123.5973 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2838 estimate D2E/DX2 ! ! A11 A(3,4,5) 109.1533 estimate D2E/DX2 ! ! A12 A(3,4,9) 123.5973 estimate D2E/DX2 ! ! A13 A(5,4,9) 127.1983 estimate D2E/DX2 ! ! A14 A(4,5,6) 109.2801 estimate D2E/DX2 ! ! A15 A(4,5,7) 109.9009 estimate D2E/DX2 ! ! A16 A(4,5,8) 109.3791 estimate D2E/DX2 ! ! A17 A(6,5,7) 110.3807 estimate D2E/DX2 ! ! A18 A(6,5,8) 110.1263 estimate D2E/DX2 ! ! A19 A(7,5,8) 107.7529 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -174.3262 estimate D2E/DX2 ! ! D2 D(11,1,2,10) 3.1272 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -53.06 estimate D2E/DX2 ! ! D4 D(12,1,2,10) 124.3934 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 65.0451 estimate D2E/DX2 ! ! D6 D(13,1,2,10) -117.5015 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -155.3601 estimate D2E/DX2 ! ! D8 D(10,2,3,4) 27.0751 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -155.3601 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 27.0751 estimate D2E/DX2 ! ! D11 D(3,4,5,6) -174.3262 estimate D2E/DX2 ! ! D12 D(3,4,5,7) -53.06 estimate D2E/DX2 ! ! D13 D(3,4,5,8) 65.0451 estimate D2E/DX2 ! ! D14 D(9,4,5,6) 3.1272 estimate D2E/DX2 ! ! D15 D(9,4,5,7) 124.3934 estimate D2E/DX2 ! ! D16 D(9,4,5,8) -117.5015 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.500799 3 8 0 1.324279 0.000000 1.960752 4 6 0 1.607385 -0.509773 3.235606 5 6 0 2.875686 0.111205 3.743735 6 1 0 3.151790 -0.356212 4.688098 7 1 0 3.673112 -0.017067 3.008314 8 1 0 2.722677 1.184054 3.885692 9 8 0 0.936422 -1.351489 3.782789 10 8 0 -0.960892 0.042736 2.230831 11 1 0 -1.023152 0.101651 -0.359666 12 1 0 0.617265 0.820925 -0.371824 13 1 0 0.435000 -0.934782 -0.362664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500799 0.000000 3 O 2.366065 1.401882 0.000000 4 C 3.648658 2.419321 1.401882 0.000000 5 C 4.722022 3.648658 2.366065 1.500799 0.000000 6 H 5.660294 4.496615 3.302287 2.125676 1.089281 7 H 4.747841 3.970472 2.571905 2.135802 1.092331 8 H 4.890149 3.808237 2.657611 2.129680 1.092963 9 O 4.124670 2.812630 2.301473 1.207513 2.429351 10 O 2.429351 1.207513 2.301473 2.812630 4.124670 11 H 1.089281 2.125676 3.302287 4.496615 5.660294 12 H 1.092331 2.135802 2.571905 3.970472 4.747841 13 H 1.092963 2.129680 2.657611 3.808237 4.890149 6 7 8 9 10 6 H 0.000000 7 H 1.791220 0.000000 8 H 1.788969 1.765166 0.000000 9 O 2.591914 3.141651 3.103269 0.000000 10 O 4.807440 4.699155 4.196410 2.819971 0.000000 11 H 6.566559 5.780335 5.764191 4.807440 2.591914 12 H 5.780335 4.633116 4.763514 4.699155 3.141651 13 H 5.764191 4.763514 5.269863 4.196410 3.103269 11 12 13 11 H 0.000000 12 H 1.791220 0.000000 13 H 1.788969 1.765166 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.361011 0.775513 2 6 0 -0.302832 1.171141 -0.087562 3 8 0 0.000000 0.000000 0.620953 4 6 0 0.302832 -1.171141 -0.087562 5 6 0 0.000000 -2.361011 0.775513 6 1 0 0.327919 -3.266863 0.267149 7 1 0 0.506279 -2.260558 1.738206 8 1 0 -1.075059 -2.405642 0.967407 9 8 0 0.777077 -1.176525 -1.198035 10 8 0 -0.777077 1.176525 -1.198035 11 1 0 -0.327919 3.266863 0.267149 12 1 0 -0.506279 2.260558 1.738206 13 1 0 1.075059 2.405642 0.967407 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4196636 1.8111273 1.5097088 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 301.0583673511 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 2.86D-03 NBF= 60 57 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 60 57 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.565342939 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70104 -19.64940 -19.64940 -10.70137 -10.70136 Alpha occ. eigenvalues -- -10.56626 -10.56626 -1.24916 -1.17884 -1.13946 Alpha occ. eigenvalues -- -0.88425 -0.84906 -0.73298 -0.60440 -0.58237 Alpha occ. eigenvalues -- -0.57981 -0.56677 -0.52484 -0.51830 -0.50055 Alpha occ. eigenvalues -- -0.48135 -0.47459 -0.46116 -0.43743 -0.39092 Alpha occ. eigenvalues -- -0.37367 -0.34525 Alpha virt. eigenvalues -- 0.01802 0.06276 0.14468 0.15703 0.17828 Alpha virt. eigenvalues -- 0.19577 0.20790 0.20988 0.22885 0.26517 Alpha virt. eigenvalues -- 0.30875 0.32951 0.34289 0.40555 0.54822 Alpha virt. eigenvalues -- 0.57543 0.57716 0.59842 0.61524 0.62164 Alpha virt. eigenvalues -- 0.63743 0.65166 0.69401 0.73611 0.73800 Alpha virt. eigenvalues -- 0.79071 0.84733 0.87531 0.90129 0.90827 Alpha virt. eigenvalues -- 0.91016 0.94455 0.95895 0.96944 0.99776 Alpha virt. eigenvalues -- 1.01110 1.03384 1.06228 1.11716 1.14675 Alpha virt. eigenvalues -- 1.17386 1.19758 1.22398 1.27285 1.43404 Alpha virt. eigenvalues -- 1.43829 1.44231 1.53139 1.58185 1.60905 Alpha virt. eigenvalues -- 1.67176 1.67637 1.75244 1.80368 1.82550 Alpha virt. eigenvalues -- 1.83414 1.85295 1.88450 1.93289 1.93642 Alpha virt. eigenvalues -- 1.96105 1.98208 2.02411 2.08218 2.08843 Alpha virt. eigenvalues -- 2.22101 2.23891 2.24314 2.26784 2.40979 Alpha virt. eigenvalues -- 2.41481 2.43337 2.47000 2.55995 2.61284 Alpha virt. eigenvalues -- 2.62914 2.76734 2.80817 2.86312 2.99645 Alpha virt. eigenvalues -- 3.00504 3.08382 3.22027 4.00627 4.05646 Alpha virt. eigenvalues -- 4.10743 4.16467 4.25178 4.41734 4.53758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274347 0.367012 -0.102190 0.002377 -0.000480 0.000006 2 C 0.367012 4.296618 0.182199 0.001689 0.002377 -0.000033 3 O -0.102190 0.182199 8.494054 0.182199 -0.102190 0.003479 4 C 0.002377 0.001689 0.182199 4.296618 0.367012 -0.025865 5 C -0.000480 0.002377 -0.102190 0.367012 5.274347 0.365712 6 H 0.000006 -0.000033 0.003479 -0.025865 0.365712 0.484983 7 H 0.000010 -0.000112 0.002211 -0.021709 0.363376 -0.019888 8 H 0.000007 0.000057 0.002047 -0.022108 0.363178 -0.018279 9 O -0.000332 0.003239 -0.072972 0.600302 -0.072367 0.002388 10 O -0.072367 0.600302 -0.072972 0.003239 -0.000332 0.000013 11 H 0.365712 -0.025865 0.003479 -0.000033 0.000006 0.000000 12 H 0.363376 -0.021709 0.002211 -0.000112 0.000010 0.000000 13 H 0.363178 -0.022108 0.002047 0.000057 0.000007 0.000000 7 8 9 10 11 12 1 C 0.000010 0.000007 -0.000332 -0.072367 0.365712 0.363376 2 C -0.000112 0.000057 0.003239 0.600302 -0.025865 -0.021709 3 O 0.002211 0.002047 -0.072972 -0.072972 0.003479 0.002211 4 C -0.021709 -0.022108 0.600302 0.003239 -0.000033 -0.000112 5 C 0.363376 0.363178 -0.072367 -0.000332 0.000006 0.000010 6 H -0.019888 -0.018279 0.002388 0.000013 0.000000 0.000000 7 H 0.492589 -0.022292 0.001208 0.000001 0.000000 0.000003 8 H -0.022292 0.488405 0.000888 0.000059 0.000000 -0.000001 9 O 0.001208 0.000888 7.956245 -0.004671 0.000013 0.000001 10 O 0.000001 0.000059 -0.004671 7.956245 0.002388 0.001208 11 H 0.000000 0.000000 0.000013 0.002388 0.484983 -0.019888 12 H 0.000003 -0.000001 0.000001 0.001208 -0.019888 0.492589 13 H -0.000001 0.000000 0.000059 0.000888 -0.018279 -0.022292 13 1 C 0.363178 2 C -0.022108 3 O 0.002047 4 C 0.000057 5 C 0.000007 6 H 0.000000 7 H -0.000001 8 H 0.000000 9 O 0.000059 10 O 0.000888 11 H -0.018279 12 H -0.022292 13 H 0.488405 Mulliken charges: 1 1 C -0.560657 2 C 0.616334 3 O -0.523603 4 C 0.616334 5 C -0.560657 6 H 0.207485 7 H 0.204603 8 H 0.208038 9 O -0.414001 10 O -0.414001 11 H 0.207485 12 H 0.204603 13 H 0.208038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059469 2 C 0.616334 3 O -0.523603 4 C 0.616334 5 C 0.059469 9 O -0.414001 10 O -0.414001 Electronic spatial extent (au): = 815.6771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.9382 Tot= 3.9382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4896 YY= -32.7365 ZZ= -44.7313 XY= 2.2626 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1705 YY= 6.5826 ZZ= -5.4122 XY= 2.2626 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.8471 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9757 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.5930 XYZ= -4.2457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1318 YYYY= -670.9566 ZZZZ= -213.2193 XXXY= 43.2396 XXXZ= 0.0000 YYYX= 36.5042 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -135.0415 XXZZ= -52.1359 YYZZ= -159.9489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8644 N-N= 3.010583673511D+02 E-N=-1.495011398123D+03 KE= 3.783012947824D+02 Symmetry A KE= 2.187172924757D+02 Symmetry B KE= 1.595840023067D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 -0.002237688 0.000337548 0.000110419 2 6 -0.011087944 0.000948197 0.017978307 3 8 -0.011759240 -0.005757492 0.009203682 4 6 -0.015576019 -0.014003253 0.002890954 5 6 -0.000093291 -0.001478828 0.001713984 6 1 0.000016852 0.000179499 -0.000141545 7 1 0.000066990 0.000073690 -0.000361095 8 1 -0.000192548 0.000229833 -0.000146475 9 8 0.015555721 0.020860480 -0.014488025 10 8 0.024511926 -0.001242789 -0.016871986 11 1 0.000215854 -0.000065563 -0.000040588 12 1 0.000349454 0.000130207 0.000035154 13 1 0.000229933 -0.000211529 0.000117215 ------------------------------------------------------------------- Cartesian Forces: Max 0.024511926 RMS 0.008675369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029749424 RMS 0.006669357 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00755 0.00755 0.00975 0.00975 0.01667 Eigenvalues --- 0.01667 0.07468 0.07468 0.07572 0.07572 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24983 0.24983 0.25000 0.25000 Eigenvalues --- 0.25000 0.32294 0.32294 0.34473 0.34473 Eigenvalues --- 0.34545 0.34545 0.34896 0.34896 0.45310 Eigenvalues --- 0.45310 1.01137 1.01137 RFO step: Lambda=-2.55464247D-03 EMin= 7.55384126D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02056350 RMS(Int)= 0.00017099 Iteration 2 RMS(Cart)= 0.00025367 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000256 ClnCor: largest displacement from symmetrization is 2.94D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83610 -0.00022 0.00000 -0.00069 -0.00069 2.83541 R2 2.05844 -0.00019 0.00000 -0.00055 -0.00055 2.05789 R3 2.06421 0.00028 0.00000 0.00082 0.00082 2.06502 R4 2.06540 0.00023 0.00000 0.00066 0.00066 2.06606 R5 2.64917 -0.01175 0.00000 -0.02579 -0.02579 2.62338 R6 2.28187 -0.02975 0.00000 -0.02934 -0.02934 2.25253 R7 2.64917 -0.01175 0.00000 -0.02579 -0.02579 2.62338 R8 2.83610 -0.00022 0.00000 -0.00069 -0.00069 2.83541 R9 2.28187 -0.02975 0.00000 -0.02934 -0.02934 2.25253 R10 2.05844 -0.00019 0.00000 -0.00055 -0.00055 2.05789 R11 2.06421 0.00028 0.00000 0.00082 0.00082 2.06502 R12 2.06540 0.00023 0.00000 0.00066 0.00066 2.06606 A1 1.90730 0.00032 0.00000 0.00258 0.00258 1.90987 A2 1.91813 -0.00021 0.00000 -0.00146 -0.00147 1.91667 A3 1.90903 -0.00036 0.00000 -0.00264 -0.00264 1.90638 A4 1.92651 0.00011 0.00000 0.00152 0.00152 1.92802 A5 1.92207 0.00008 0.00000 0.00081 0.00081 1.92287 A6 1.88064 0.00005 0.00000 -0.00090 -0.00090 1.87974 A7 1.90508 0.00329 0.00000 0.01302 0.01302 1.91811 A8 2.22003 -0.00005 0.00000 -0.00020 -0.00020 2.21983 A9 2.15718 -0.00323 0.00000 -0.01277 -0.01277 2.14441 A10 2.08190 0.00042 0.00000 0.00166 0.00166 2.08356 A11 1.90508 0.00329 0.00000 0.01302 0.01302 1.91811 A12 2.15718 -0.00323 0.00000 -0.01277 -0.01277 2.14441 A13 2.22003 -0.00005 0.00000 -0.00020 -0.00020 2.21983 A14 1.90730 0.00032 0.00000 0.00258 0.00258 1.90987 A15 1.91813 -0.00021 0.00000 -0.00146 -0.00147 1.91667 A16 1.90903 -0.00036 0.00000 -0.00264 -0.00264 1.90638 A17 1.92651 0.00011 0.00000 0.00152 0.00152 1.92802 A18 1.92207 0.00008 0.00000 0.00081 0.00081 1.92287 A19 1.88064 0.00005 0.00000 -0.00090 -0.00090 1.87974 D1 -3.04257 -0.00003 0.00000 0.00018 0.00018 -3.04239 D2 0.05458 -0.00003 0.00000 0.00127 0.00127 0.05585 D3 -0.92607 0.00018 0.00000 0.00277 0.00276 -0.92331 D4 2.17107 0.00017 0.00000 0.00385 0.00385 2.17493 D5 1.13525 -0.00010 0.00000 -0.00077 -0.00077 1.13448 D6 -2.05079 -0.00011 0.00000 0.00031 0.00032 -2.05047 D7 -2.71155 -0.00031 0.00000 -0.01761 -0.01762 -2.72917 D8 0.47255 -0.00039 0.00000 -0.01901 -0.01900 0.45355 D9 -2.71155 -0.00031 0.00000 -0.01761 -0.01762 -2.72917 D10 0.47255 -0.00039 0.00000 -0.01901 -0.01900 0.45355 D11 -3.04257 -0.00003 0.00000 0.00018 0.00018 -3.04239 D12 -0.92607 0.00018 0.00000 0.00277 0.00276 -0.92331 D13 1.13525 -0.00010 0.00000 -0.00077 -0.00077 1.13448 D14 0.05458 -0.00003 0.00000 0.00127 0.00127 0.05585 D15 2.17107 0.00017 0.00000 0.00385 0.00385 2.17493 D16 -2.05079 -0.00011 0.00000 0.00031 0.00032 -2.05047 Item Value Threshold Converged? Maximum Force 0.029749 0.000450 NO RMS Force 0.006669 0.000300 NO Maximum Displacement 0.072478 0.001800 NO RMS Displacement 0.020564 0.001200 NO Predicted change in Energy=-1.283901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002105 0.001552 0.002302 2 6 0 0.011066 -0.012340 1.502613 3 8 0 1.320425 -0.001887 1.963768 4 6 0 1.600211 -0.495528 3.230746 5 6 0 2.874394 0.107989 3.744092 6 1 0 3.139756 -0.357952 4.691919 7 1 0 3.672918 -0.033942 3.011735 8 1 0 2.734434 1.183883 3.878995 9 8 0 0.921493 -1.313136 3.770830 10 8 0 -0.931701 0.011366 2.231627 11 1 0 -1.028261 0.094998 -0.350069 12 1 0 0.605437 0.831914 -0.365836 13 1 0 0.441507 -0.925669 -0.370262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500433 0.000000 3 O 2.365681 1.388234 0.000000 4 C 3.638317 2.396934 1.388234 0.000000 5 C 4.720865 3.638317 2.365681 1.500433 0.000000 6 H 5.656239 4.481051 3.298417 2.127006 1.088988 7 H 4.750131 3.960691 2.575556 2.134747 1.092764 8 H 4.890327 3.807213 2.659618 2.127701 1.093314 9 O 4.096736 2.768710 2.268037 1.191986 2.415395 10 O 2.415395 1.191986 2.268037 2.768710 4.096736 11 H 1.088988 2.127006 3.298417 4.481051 5.656239 12 H 1.092764 2.134747 2.575556 3.960691 4.750131 13 H 1.093314 2.127701 2.659618 3.807213 4.890327 6 7 8 9 10 6 H 0.000000 7 H 1.792279 0.000000 8 H 1.789522 1.765217 0.000000 9 O 2.584854 3.127764 3.087646 0.000000 10 O 4.771394 4.670454 4.186785 2.749142 0.000000 11 H 6.557376 5.780955 5.764420 4.771394 2.584854 12 H 5.780955 4.644043 4.761838 4.670454 3.127764 13 H 5.764420 4.761838 5.269147 4.186785 3.087646 11 12 13 11 H 0.000000 12 H 1.792279 0.000000 13 H 1.789522 1.765217 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.360432 0.771302 2 6 0 -0.287129 1.163563 -0.086813 3 8 0 0.000000 0.000000 0.613809 4 6 0 0.287129 -1.163563 -0.086813 5 6 0 0.000000 -2.360432 0.771302 6 1 0 0.321663 -3.262871 0.253584 7 1 0 0.518834 -2.263315 1.728127 8 1 0 -1.072628 -2.406335 0.977937 9 8 0 0.738007 -1.159651 -1.190228 10 8 0 -0.738007 1.159651 -1.190228 11 1 0 -0.321663 3.262871 0.253584 12 1 0 -0.518834 2.263315 1.728127 13 1 0 1.072628 2.406335 0.977937 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5593837 1.8366696 1.5252543 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 303.3793099258 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 2.75D-03 NBF= 60 57 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 60 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/201083/Gau-20589.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002137 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.566553232 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 0.000002863 -0.000007150 -0.000797149 2 6 0.001428200 0.000585840 0.002466784 3 8 -0.000221429 -0.000108415 0.000173307 4 6 -0.001661054 -0.000699848 -0.002284534 5 6 0.000670106 0.000336645 0.000270432 6 1 -0.000150599 0.000027785 -0.000115938 7 1 0.000105810 0.000151680 0.000040587 8 1 0.000188408 0.000128662 0.000034209 9 8 0.001180712 -0.000713631 0.001738302 10 8 -0.001752130 0.000433856 -0.001291066 11 1 0.000100658 -0.000052237 0.000155025 12 1 0.000054324 -0.000073277 -0.000165920 13 1 0.000054131 -0.000009911 -0.000224039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002466784 RMS 0.000853347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005031825 RMS 0.001130092 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-03 DEPred=-1.28D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.0454D-01 2.1542D-01 Trust test= 9.43D-01 RLast= 7.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00755 0.00755 0.00972 0.00972 0.01667 Eigenvalues --- 0.01721 0.07455 0.07456 0.07595 0.07596 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.23994 0.24985 0.24991 0.25000 Eigenvalues --- 0.27102 0.32273 0.32294 0.34469 0.34473 Eigenvalues --- 0.34545 0.34545 0.34891 0.34896 0.45310 Eigenvalues --- 0.45866 1.00667 1.01137 RFO step: Lambda=-2.50396486D-04 EMin= 7.55384126D-03 Quartic linear search produced a step of -0.06798. Iteration 1 RMS(Cart)= 0.02942217 RMS(Int)= 0.00037398 Iteration 2 RMS(Cart)= 0.00050819 RMS(Int)= 0.00001573 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001573 ClnCor: largest displacement from symmetrization is 2.45D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83541 0.00103 0.00005 0.00284 0.00288 2.83829 R2 2.05789 -0.00015 0.00004 -0.00049 -0.00046 2.05743 R3 2.06502 0.00003 -0.00006 0.00023 0.00018 2.06520 R4 2.06606 0.00010 -0.00005 0.00040 0.00035 2.06641 R5 2.62338 0.00005 0.00175 -0.00442 -0.00267 2.62071 R6 2.25253 0.00061 0.00199 -0.00451 -0.00251 2.25002 R7 2.62338 0.00005 0.00175 -0.00442 -0.00267 2.62071 R8 2.83541 0.00103 0.00005 0.00284 0.00288 2.83829 R9 2.25253 0.00061 0.00199 -0.00451 -0.00251 2.25002 R10 2.05789 -0.00015 0.00004 -0.00049 -0.00046 2.05743 R11 2.06502 0.00003 -0.00006 0.00023 0.00018 2.06520 R12 2.06606 0.00010 -0.00005 0.00040 0.00035 2.06641 A1 1.90987 -0.00025 -0.00018 -0.00106 -0.00124 1.90863 A2 1.91667 0.00023 0.00010 0.00117 0.00126 1.91793 A3 1.90638 0.00029 0.00018 0.00115 0.00133 1.90771 A4 1.92802 0.00001 -0.00010 0.00038 0.00028 1.92830 A5 1.92287 -0.00005 -0.00005 -0.00028 -0.00034 1.92254 A6 1.87974 -0.00022 0.00006 -0.00132 -0.00126 1.87848 A7 1.91811 -0.00161 -0.00089 -0.00378 -0.00468 1.91343 A8 2.21983 -0.00155 0.00001 -0.00594 -0.00594 2.21389 A9 2.14441 0.00315 0.00087 0.00930 0.01015 2.15456 A10 2.08356 0.00503 -0.00011 0.01904 0.01893 2.10249 A11 1.91811 -0.00161 -0.00089 -0.00378 -0.00468 1.91343 A12 2.14441 0.00315 0.00087 0.00930 0.01015 2.15456 A13 2.21983 -0.00155 0.00001 -0.00594 -0.00594 2.21389 A14 1.90987 -0.00025 -0.00018 -0.00106 -0.00124 1.90863 A15 1.91667 0.00023 0.00010 0.00117 0.00126 1.91793 A16 1.90638 0.00029 0.00018 0.00115 0.00133 1.90771 A17 1.92802 0.00001 -0.00010 0.00038 0.00028 1.92830 A18 1.92287 -0.00005 -0.00005 -0.00028 -0.00034 1.92254 A19 1.87974 -0.00022 0.00006 -0.00132 -0.00126 1.87848 D1 -3.04239 0.00003 -0.00001 0.00569 0.00566 -3.03673 D2 0.05585 -0.00005 -0.00009 -0.00459 -0.00466 0.05119 D3 -0.92331 0.00003 -0.00019 0.00622 0.00602 -0.91729 D4 2.17493 -0.00005 -0.00026 -0.00406 -0.00430 2.17062 D5 1.13448 0.00007 0.00005 0.00598 0.00602 1.14050 D6 -2.05047 -0.00002 -0.00002 -0.00430 -0.00431 -2.05478 D7 -2.72917 0.00048 0.00120 0.02144 0.02260 -2.70657 D8 0.45355 0.00070 0.00129 0.03162 0.03296 0.48651 D9 -2.72917 0.00048 0.00120 0.02144 0.02260 -2.70657 D10 0.45355 0.00070 0.00129 0.03162 0.03296 0.48651 D11 -3.04239 0.00003 -0.00001 0.00569 0.00566 -3.03673 D12 -0.92331 0.00003 -0.00019 0.00622 0.00602 -0.91729 D13 1.13448 0.00007 0.00005 0.00598 0.00602 1.14050 D14 0.05585 -0.00005 -0.00009 -0.00459 -0.00466 0.05119 D15 2.17493 -0.00005 -0.00026 -0.00406 -0.00430 2.17062 D16 -2.05047 -0.00002 -0.00002 -0.00430 -0.00431 -2.05478 Item Value Threshold Converged? Maximum Force 0.005032 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.090386 0.001800 NO RMS Displacement 0.029377 0.001200 NO Predicted change in Energy=-1.373383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002302 -0.002369 0.005274 2 6 0 0.001933 0.000250 1.507231 3 8 0 1.307998 -0.007971 1.973494 4 6 0 1.602236 -0.511598 3.231692 5 6 0 2.870160 0.111995 3.740984 6 1 0 3.154356 -0.362562 4.678746 7 1 0 3.664402 -0.001357 2.998913 8 1 0 2.710247 1.182867 3.893960 9 8 0 0.954435 -1.353458 3.769549 10 8 0 -0.949308 0.059196 2.220906 11 1 0 -1.018402 0.111584 -0.356040 12 1 0 0.632820 0.808566 -0.367781 13 1 0 0.426395 -0.943895 -0.354468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501959 0.000000 3 O 2.361941 1.386823 0.000000 4 C 3.637152 2.407639 1.386823 0.000000 5 C 4.710968 3.637152 2.361941 1.501959 0.000000 6 H 5.648586 4.486414 3.294413 2.127264 1.088746 7 H 4.729995 3.954593 2.569858 2.137068 1.092858 8 H 4.884631 3.798687 2.659433 2.130141 1.093499 9 O 4.111176 2.803190 2.271818 1.190657 2.412130 10 O 2.412130 1.190657 2.271818 2.803190 4.111176 11 H 1.088746 2.127264 3.294413 4.486414 5.648586 12 H 1.092858 2.137068 2.569858 3.954593 4.729995 13 H 1.093499 2.130141 2.659433 3.798687 4.884631 6 7 8 9 10 6 H 0.000000 7 H 1.792332 0.000000 8 H 1.789267 1.764627 0.000000 9 O 2.578403 3.125057 3.087280 0.000000 10 O 4.801970 4.679240 4.177809 2.831630 0.000000 11 H 6.556354 5.761694 5.754386 4.801970 2.578403 12 H 5.761694 4.602293 4.755863 4.679240 3.125057 13 H 5.754386 4.755863 5.271455 4.177809 3.087280 11 12 13 11 H 0.000000 12 H 1.792332 0.000000 13 H 1.789267 1.764627 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.355484 0.771781 2 6 0 -0.304692 1.164622 -0.091289 3 8 0 0.000000 0.000000 0.597257 4 6 0 0.304692 -1.164622 -0.091289 5 6 0 0.000000 -2.355484 0.771781 6 1 0 0.339034 -3.260598 0.270590 7 1 0 0.492669 -2.247788 1.741326 8 1 0 -1.077463 -2.405438 0.951554 9 8 0 0.787882 -1.176339 -1.179432 10 8 0 -0.787882 1.176339 -1.179432 11 1 0 -0.339034 3.260598 0.270590 12 1 0 -0.492669 2.247788 1.741326 13 1 0 1.077463 2.405438 0.951554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5161154 1.8152875 1.5237031 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.8191633190 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 2.80D-03 NBF= 60 57 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 60 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/201083/Gau-20589.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002968 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.566578310 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 0.000043407 -0.000332652 -0.000555794 2 6 0.002763551 0.000949850 -0.001924146 3 8 -0.000808637 -0.000395920 0.000632901 4 6 0.002348561 0.001553114 -0.002076985 5 6 0.000297296 0.000499466 0.000289134 6 1 0.000018622 -0.000007075 0.000045144 7 1 -0.000049534 0.000015014 0.000043732 8 1 0.000082309 -0.000001671 0.000033511 9 8 -0.002826577 -0.001526529 0.000876361 10 8 -0.001772984 -0.000725482 0.002723607 11 1 -0.000040406 -0.000003591 -0.000028094 12 1 -0.000032969 -0.000055409 0.000020842 13 1 -0.000022640 0.000030885 -0.000080213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826577 RMS 0.001117956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003013158 RMS 0.000916691 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.51D-05 DEPred=-1.37D-04 R= 1.83D-01 Trust test= 1.83D-01 RLast= 6.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00755 0.00755 0.00979 0.01033 0.01667 Eigenvalues --- 0.02114 0.07455 0.07456 0.07585 0.07586 Eigenvalues --- 0.15913 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.23984 0.24976 0.24987 0.25000 Eigenvalues --- 0.29739 0.32294 0.34435 0.34473 0.34505 Eigenvalues --- 0.34545 0.34628 0.34889 0.34896 0.45310 Eigenvalues --- 0.48511 1.01137 1.08064 RFO step: Lambda=-5.85144133D-05 EMin= 7.54960085D-03 Quartic linear search produced a step of -0.46294. Iteration 1 RMS(Cart)= 0.01728682 RMS(Int)= 0.00021609 Iteration 2 RMS(Cart)= 0.00025910 RMS(Int)= 0.00006106 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006106 ClnCor: largest displacement from symmetrization is 6.99D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83829 0.00064 -0.00133 0.00285 0.00151 2.83981 R2 2.05743 0.00005 0.00021 -0.00021 0.00000 2.05743 R3 2.06520 -0.00007 -0.00008 0.00000 -0.00009 2.06512 R4 2.06641 -0.00001 -0.00016 0.00019 0.00003 2.06645 R5 2.62071 -0.00094 0.00123 -0.00217 -0.00094 2.61978 R6 2.25002 0.00301 0.00116 0.00049 0.00165 2.25167 R7 2.62071 -0.00094 0.00123 -0.00217 -0.00094 2.61978 R8 2.83829 0.00064 -0.00133 0.00285 0.00151 2.83981 R9 2.25002 0.00301 0.00116 0.00049 0.00165 2.25167 R10 2.05743 0.00005 0.00021 -0.00021 0.00000 2.05743 R11 2.06520 -0.00007 -0.00008 0.00000 -0.00009 2.06512 R12 2.06641 -0.00001 -0.00016 0.00019 0.00003 2.06645 A1 1.90863 0.00000 0.00057 -0.00087 -0.00030 1.90834 A2 1.91793 -0.00002 -0.00059 0.00074 0.00016 1.91809 A3 1.90771 0.00013 -0.00062 0.00135 0.00073 1.90844 A4 1.92830 -0.00001 -0.00013 0.00004 -0.00009 1.92821 A5 1.92254 -0.00006 0.00016 -0.00038 -0.00022 1.92232 A6 1.87848 -0.00004 0.00059 -0.00085 -0.00026 1.87821 A7 1.91343 0.00096 0.00217 -0.00078 0.00122 1.91465 A8 2.21389 0.00080 0.00275 -0.00159 0.00099 2.21488 A9 2.15456 -0.00173 -0.00470 0.00380 -0.00107 2.15349 A10 2.10249 -0.00273 -0.00876 0.00637 -0.00239 2.10010 A11 1.91343 0.00096 0.00217 -0.00078 0.00122 1.91465 A12 2.15456 -0.00173 -0.00470 0.00380 -0.00107 2.15349 A13 2.21389 0.00080 0.00275 -0.00159 0.00099 2.21488 A14 1.90863 0.00000 0.00057 -0.00087 -0.00030 1.90834 A15 1.91793 -0.00002 -0.00059 0.00074 0.00016 1.91809 A16 1.90771 0.00013 -0.00062 0.00135 0.00073 1.90844 A17 1.92830 -0.00001 -0.00013 0.00004 -0.00009 1.92821 A18 1.92254 -0.00006 0.00016 -0.00038 -0.00022 1.92232 A19 1.87848 -0.00004 0.00059 -0.00085 -0.00026 1.87821 D1 -3.03673 -0.00027 -0.00262 -0.01500 -0.01762 -3.05435 D2 0.05119 0.00030 0.00216 0.01464 0.01680 0.06798 D3 -0.91729 -0.00029 -0.00279 -0.01503 -0.01782 -0.93511 D4 2.17062 0.00028 0.00199 0.01460 0.01660 2.18722 D5 1.14050 -0.00028 -0.00278 -0.01483 -0.01761 1.12288 D6 -2.05478 0.00029 0.00199 0.01481 0.01680 -2.03797 D7 -2.70657 -0.00012 -0.01046 0.01103 0.00057 -2.70600 D8 0.48651 -0.00076 -0.01526 -0.01720 -0.03247 0.45404 D9 -2.70657 -0.00012 -0.01046 0.01103 0.00057 -2.70600 D10 0.48651 -0.00076 -0.01526 -0.01720 -0.03247 0.45404 D11 -3.03673 -0.00027 -0.00262 -0.01500 -0.01762 -3.05435 D12 -0.91729 -0.00029 -0.00279 -0.01503 -0.01782 -0.93511 D13 1.14050 -0.00028 -0.00278 -0.01483 -0.01761 1.12288 D14 0.05119 0.00030 0.00216 0.01464 0.01680 0.06798 D15 2.17062 0.00028 0.00199 0.01460 0.01660 2.18722 D16 -2.05478 0.00029 0.00199 0.01481 0.01680 -2.03797 Item Value Threshold Converged? Maximum Force 0.003013 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.055129 0.001800 NO RMS Displacement 0.017274 0.001200 NO Predicted change in Energy=-5.851567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000999 0.002175 0.004183 2 6 0 0.005200 0.003569 1.506937 3 8 0 1.311640 -0.006189 1.970644 4 6 0 1.604500 -0.512209 3.227656 5 6 0 2.873381 0.108390 3.740575 6 1 0 3.145487 -0.356759 4.686601 7 1 0 3.673280 -0.020328 3.007205 8 1 0 2.721134 1.182360 3.879093 9 8 0 0.935834 -1.331406 3.776790 10 8 0 -0.945252 0.030023 2.225049 11 1 0 -1.022679 0.099344 -0.353606 12 1 0 0.616491 0.823889 -0.370242 13 1 0 0.439558 -0.931612 -0.358425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502760 0.000000 3 O 2.363222 1.386327 0.000000 4 C 3.636838 2.405133 1.386327 0.000000 5 C 4.714073 3.636838 2.363222 1.502760 0.000000 6 H 5.651697 4.483470 3.295803 2.127751 1.088747 7 H 4.743870 3.963103 2.579148 2.137849 1.092812 8 H 4.879231 3.793807 2.653582 2.131386 1.093516 9 O 4.109127 2.792933 2.271474 1.191531 2.414211 10 O 2.414211 1.191531 2.271474 2.792933 4.109127 11 H 1.088747 2.127751 3.295803 4.483470 5.651697 12 H 1.092812 2.137849 2.579148 3.963103 4.743870 13 H 1.093516 2.131386 2.653582 3.793807 4.879231 6 7 8 9 10 6 H 0.000000 7 H 1.792239 0.000000 8 H 1.789143 1.764434 0.000000 9 O 2.580748 3.131262 3.084928 0.000000 10 O 4.789884 4.684565 4.184033 2.792826 0.000000 11 H 6.556319 5.775933 5.753677 4.789884 2.580748 12 H 5.775933 4.632905 4.755509 4.684565 3.131262 13 H 5.753677 4.755509 5.256522 4.184033 3.084928 11 12 13 11 H 0.000000 12 H 1.792239 0.000000 13 H 1.789143 1.764434 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.357037 0.774071 2 6 0 -0.304576 1.163357 -0.086540 3 8 0 0.000000 0.000000 0.603198 4 6 0 0.304576 -1.163357 -0.086540 5 6 0 0.000000 -2.357037 0.774071 6 1 0 0.323286 -3.262180 0.262629 7 1 0 0.507126 -2.260260 1.737241 8 1 0 -1.075229 -2.398257 0.968906 9 8 0 0.758099 -1.172713 -1.188345 10 8 0 -0.758099 1.172713 -1.188345 11 1 0 -0.323286 3.262180 0.262629 12 1 0 -0.507126 2.260260 1.737241 13 1 0 1.075229 2.398257 0.968906 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5274201 1.8256433 1.5219895 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9871153223 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 2.79D-03 NBF= 60 57 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 60 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/201083/Gau-20589.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001756 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -381.566578452 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 0.000069569 0.001150541 -0.000149525 2 6 0.001061682 -0.003464498 -0.000833104 3 8 0.000372278 0.000182272 -0.000291373 4 6 -0.001042824 0.003473731 0.000818344 5 6 0.000740147 -0.000754093 -0.000484221 6 1 0.000045384 -0.000079450 0.000002998 7 1 0.000172994 0.000099043 0.000091974 8 1 -0.000258294 -0.000141595 -0.000080532 9 8 -0.000258373 -0.001665868 -0.000092997 10 8 -0.000822680 0.001136569 0.000939112 11 1 -0.000040917 0.000081638 -0.000006495 12 1 -0.000011573 -0.000020009 -0.000218315 13 1 -0.000027394 0.000001718 0.000304133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003473731 RMS 0.000968838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247533 RMS 0.000470481 Search for a local minimum. Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.42D-07 DEPred=-5.85D-05 R= 2.44D-03 Trust test= 2.44D-03 RLast= 7.54D-02 DXMaxT set to 1.50D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00754 0.00755 0.00970 0.01667 0.01766 Eigenvalues --- 0.04999 0.07456 0.07521 0.07580 0.07595 Eigenvalues --- 0.15426 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16867 0.20744 0.24997 0.25000 0.25006 Eigenvalues --- 0.26885 0.32294 0.34059 0.34473 0.34484 Eigenvalues --- 0.34545 0.34557 0.34889 0.34896 0.45310 Eigenvalues --- 0.49218 1.01137 1.06388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.90948684D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49690 0.50310 Iteration 1 RMS(Cart)= 0.00519135 RMS(Int)= 0.00003048 Iteration 2 RMS(Cart)= 0.00006070 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000975 ClnCor: largest displacement from symmetrization is 8.03D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83981 0.00007 -0.00076 0.00063 -0.00013 2.83968 R2 2.05743 0.00005 0.00000 0.00009 0.00009 2.05753 R3 2.06512 0.00005 0.00004 -0.00006 -0.00001 2.06510 R4 2.06645 -0.00011 -0.00002 -0.00010 -0.00011 2.06633 R5 2.61978 -0.00023 0.00047 0.00001 0.00048 2.62026 R6 2.25167 0.00125 -0.00083 0.00202 0.00118 2.25285 R7 2.61978 -0.00023 0.00047 0.00001 0.00048 2.62026 R8 2.83981 0.00007 -0.00076 0.00063 -0.00013 2.83968 R9 2.25167 0.00125 -0.00083 0.00202 0.00118 2.25285 R10 2.05743 0.00005 0.00000 0.00009 0.00009 2.05753 R11 2.06512 0.00005 0.00004 -0.00006 -0.00001 2.06510 R12 2.06645 -0.00011 -0.00002 -0.00010 -0.00011 2.06633 A1 1.90834 0.00000 0.00015 -0.00008 0.00007 1.90841 A2 1.91809 0.00040 -0.00008 0.00050 0.00042 1.91851 A3 1.90844 -0.00048 -0.00037 -0.00028 -0.00065 1.90780 A4 1.92821 -0.00012 0.00005 -0.00014 -0.00010 1.92812 A5 1.92232 0.00016 0.00011 -0.00003 0.00008 1.92240 A6 1.87821 0.00004 0.00013 0.00003 0.00016 1.87838 A7 1.91465 0.00025 -0.00061 0.00108 0.00049 1.91513 A8 2.21488 0.00013 -0.00050 0.00119 0.00070 2.21559 A9 2.15349 -0.00041 0.00054 -0.00235 -0.00179 2.15169 A10 2.10010 -0.00068 0.00120 -0.00434 -0.00314 2.09696 A11 1.91465 0.00025 -0.00061 0.00108 0.00049 1.91513 A12 2.15349 -0.00041 0.00054 -0.00235 -0.00179 2.15169 A13 2.21488 0.00013 -0.00050 0.00119 0.00070 2.21559 A14 1.90834 0.00000 0.00015 -0.00008 0.00007 1.90841 A15 1.91809 0.00040 -0.00008 0.00050 0.00042 1.91851 A16 1.90844 -0.00048 -0.00037 -0.00028 -0.00065 1.90780 A17 1.92821 -0.00012 0.00005 -0.00014 -0.00010 1.92812 A18 1.92232 0.00016 0.00011 -0.00003 0.00008 1.92240 A19 1.87821 0.00004 0.00013 0.00003 0.00016 1.87838 D1 -3.05435 0.00054 0.00886 0.00329 0.01216 -3.04219 D2 0.06798 -0.00061 -0.00845 -0.00148 -0.00993 0.05805 D3 -0.93511 0.00064 0.00897 0.00338 0.01235 -0.92276 D4 2.18722 -0.00051 -0.00835 -0.00139 -0.00974 2.17748 D5 1.12288 0.00065 0.00886 0.00354 0.01241 1.13529 D6 -2.03797 -0.00050 -0.00845 -0.00122 -0.00968 -2.04765 D7 -2.70600 -0.00070 -0.00029 -0.00904 -0.00930 -2.71530 D8 0.45404 0.00039 0.01633 -0.00452 0.01179 0.46583 D9 -2.70600 -0.00070 -0.00029 -0.00904 -0.00930 -2.71530 D10 0.45404 0.00039 0.01633 -0.00452 0.01179 0.46583 D11 -3.05435 0.00054 0.00886 0.00329 0.01216 -3.04219 D12 -0.93511 0.00064 0.00897 0.00338 0.01235 -0.92276 D13 1.12288 0.00065 0.00886 0.00354 0.01241 1.13529 D14 0.06798 -0.00061 -0.00845 -0.00148 -0.00993 0.05805 D15 2.18722 -0.00051 -0.00835 -0.00139 -0.00974 2.17748 D16 -2.03797 -0.00050 -0.00845 -0.00122 -0.00968 -2.04765 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.014561 0.001800 NO RMS Displacement 0.005196 0.001200 NO Predicted change in Energy=-5.347936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001203 0.000587 0.003419 2 6 0 0.004951 -0.004136 1.506100 3 8 0 1.311301 -0.006354 1.970909 4 6 0 1.601114 -0.506283 3.231339 5 6 0 2.873203 0.109991 3.741318 6 1 0 3.148777 -0.359678 4.684157 7 1 0 3.669893 -0.016452 3.004080 8 1 0 2.722597 1.183430 3.885174 9 8 0 0.937641 -1.334032 3.775284 10 8 0 -0.945224 0.033548 2.225118 11 1 0 -1.021895 0.104258 -0.354350 12 1 0 0.620911 0.820519 -0.367924 13 1 0 0.435102 -0.934148 -0.362163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502693 0.000000 3 O 2.363773 1.386579 0.000000 4 C 3.638145 2.403401 1.386579 0.000000 5 C 4.715108 3.638145 2.363773 1.502693 0.000000 6 H 5.652108 4.484429 3.295887 2.127777 1.088796 7 H 4.739572 3.959279 2.574976 2.138090 1.092804 8 H 4.886013 3.802092 2.659276 2.130811 1.093457 9 O 4.109147 2.790651 2.271149 1.192158 2.415110 10 O 2.415110 1.192158 2.271149 2.790651 4.109147 11 H 1.088796 2.127777 3.295887 4.484429 5.652108 12 H 1.092804 2.138090 2.574976 3.959279 4.739572 13 H 1.093457 2.130811 2.659276 3.802092 4.886013 6 7 8 9 10 6 H 0.000000 7 H 1.792213 0.000000 8 H 1.789186 1.764486 0.000000 9 O 2.581576 3.129851 3.088002 0.000000 10 O 4.791903 4.680660 4.186994 2.796153 0.000000 11 H 6.557156 5.771178 5.758419 4.791903 2.581576 12 H 5.771178 4.622469 4.757902 4.680660 3.129851 13 H 5.758419 4.757902 5.268457 4.186994 3.088002 11 12 13 11 H 0.000000 12 H 1.792213 0.000000 13 H 1.789186 1.764486 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.357554 0.774280 2 6 0 -0.298131 1.164131 -0.088823 3 8 0 0.000000 0.000000 0.602928 4 6 0 0.298131 -1.164131 -0.088823 5 6 0 0.000000 -2.357554 0.774280 6 1 0 0.329833 -3.261945 0.265591 7 1 0 0.504757 -2.255444 1.738134 8 1 0 -1.075293 -2.404767 0.967060 9 8 0 0.762236 -1.172013 -1.186905 10 8 0 -0.762236 1.172013 -1.186905 11 1 0 -0.329833 3.261945 0.265591 12 1 0 -0.504757 2.255444 1.738134 13 1 0 1.075293 2.404767 0.967060 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5260600 1.8244739 1.5221551 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9445607833 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 2.78D-03 NBF= 60 57 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 60 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/201083/Gau-20589.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000137 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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(RM062X) = -381.566634664 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 -0.000021043 0.000127226 -0.000048012 2 6 0.000505894 -0.000226583 -0.000004765 3 8 -0.000215674 -0.000105597 0.000168803 4 6 -0.000075419 0.000437349 -0.000332158 5 6 0.000106155 -0.000085554 -0.000018603 6 1 -0.000018561 -0.000018184 0.000006684 7 1 -0.000006165 0.000009999 0.000006015 8 1 -0.000046011 -0.000010644 0.000006361 9 8 -0.000087892 -0.000098317 0.000059874 10 8 -0.000109582 0.000001631 0.000094684 11 1 -0.000016741 0.000000900 0.000020947 12 1 -0.000000289 -0.000013159 -0.000000964 13 1 -0.000014671 -0.000019067 0.000041133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505894 RMS 0.000142045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356912 RMS 0.000099694 Search for a local minimum. Step number 5 out of a maximum of 57 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= -5.62D-05 DEPred=-5.35D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 2.5227D-01 1.3271D-01 Trust test= 1.05D+00 RLast= 4.42D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 1 0 Eigenvalues --- 0.00750 0.00755 0.00974 0.01667 0.01713 Eigenvalues --- 0.04780 0.07455 0.07508 0.07579 0.07582 Eigenvalues --- 0.15749 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16740 0.23115 0.24931 0.24986 0.25000 Eigenvalues --- 0.27422 0.32294 0.34473 0.34478 0.34545 Eigenvalues --- 0.34557 0.34655 0.34893 0.34896 0.45310 Eigenvalues --- 0.46617 1.01137 1.06562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.19424178D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17030 -0.08627 -0.08404 Iteration 1 RMS(Cart)= 0.00395252 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 ClnCor: largest displacement from symmetrization is 6.80D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83968 -0.00001 0.00011 0.00003 0.00014 2.83982 R2 2.05753 0.00001 0.00002 -0.00001 0.00001 2.05753 R3 2.06510 -0.00001 -0.00001 -0.00003 -0.00004 2.06506 R4 2.06633 -0.00001 -0.00002 0.00003 0.00001 2.06635 R5 2.62026 -0.00036 0.00000 -0.00093 -0.00093 2.61933 R6 2.25285 0.00014 0.00034 -0.00013 0.00021 2.25306 R7 2.62026 -0.00036 0.00000 -0.00093 -0.00093 2.61933 R8 2.83968 -0.00001 0.00011 0.00003 0.00014 2.83982 R9 2.25285 0.00014 0.00034 -0.00013 0.00021 2.25306 R10 2.05753 0.00001 0.00002 -0.00001 0.00001 2.05753 R11 2.06510 -0.00001 -0.00001 -0.00003 -0.00004 2.06506 R12 2.06633 -0.00001 -0.00002 0.00003 0.00001 2.06635 A1 1.90841 -0.00003 -0.00001 -0.00035 -0.00037 1.90804 A2 1.91851 0.00003 0.00009 0.00014 0.00022 1.91873 A3 1.90780 -0.00006 -0.00005 -0.00018 -0.00023 1.90757 A4 1.92812 0.00001 -0.00002 0.00022 0.00020 1.92832 A5 1.92240 0.00003 0.00000 0.00001 0.00001 1.92241 A6 1.87838 0.00003 0.00001 0.00016 0.00017 1.87855 A7 1.91513 0.00013 0.00019 0.00011 0.00029 1.91542 A8 2.21559 -0.00006 0.00020 -0.00078 -0.00059 2.21500 A9 2.15169 -0.00008 -0.00040 0.00067 0.00027 2.15196 A10 2.09696 -0.00024 -0.00074 0.00062 -0.00011 2.09684 A11 1.91513 0.00013 0.00019 0.00011 0.00029 1.91542 A12 2.15169 -0.00008 -0.00040 0.00067 0.00027 2.15196 A13 2.21559 -0.00006 0.00020 -0.00078 -0.00059 2.21500 A14 1.90841 -0.00003 -0.00001 -0.00035 -0.00037 1.90804 A15 1.91851 0.00003 0.00009 0.00014 0.00022 1.91873 A16 1.90780 -0.00006 -0.00005 -0.00018 -0.00023 1.90757 A17 1.92812 0.00001 -0.00002 0.00022 0.00020 1.92832 A18 1.92240 0.00003 0.00000 0.00001 0.00001 1.92241 A19 1.87838 0.00003 0.00001 0.00016 0.00017 1.87855 D1 -3.04219 0.00002 0.00059 0.00098 0.00157 -3.04062 D2 0.05805 -0.00003 -0.00028 0.00099 0.00071 0.05875 D3 -0.92276 0.00004 0.00061 0.00112 0.00172 -0.92104 D4 2.17748 -0.00002 -0.00026 0.00112 0.00086 2.17834 D5 1.13529 0.00005 0.00063 0.00129 0.00192 1.13722 D6 -2.04765 -0.00001 -0.00024 0.00130 0.00106 -2.04659 D7 -2.71530 -0.00012 -0.00154 -0.00349 -0.00502 -2.72032 D8 0.46583 -0.00006 -0.00072 -0.00345 -0.00417 0.46166 D9 -2.71530 -0.00012 -0.00154 -0.00349 -0.00502 -2.72032 D10 0.46583 -0.00006 -0.00072 -0.00345 -0.00417 0.46166 D11 -3.04219 0.00002 0.00059 0.00098 0.00157 -3.04062 D12 -0.92276 0.00004 0.00061 0.00112 0.00172 -0.92104 D13 1.13529 0.00005 0.00063 0.00129 0.00192 1.13722 D14 0.05805 -0.00003 -0.00028 0.00099 0.00071 0.05875 D15 2.17748 -0.00002 -0.00026 0.00112 0.00086 2.17834 D16 -2.04765 -0.00001 -0.00024 0.00130 0.00106 -2.04659 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.014272 0.001800 NO RMS Displacement 0.003951 0.001200 NO Predicted change in Energy=-1.437177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001895 0.001516 0.003198 2 6 0 0.004788 -0.007468 1.505934 3 8 0 1.310273 -0.006858 1.971714 4 6 0 1.599479 -0.503831 3.232911 5 6 0 2.873936 0.109760 3.740424 6 1 0 3.149107 -0.359532 4.683573 7 1 0 3.669450 -0.019643 3.002459 8 1 0 2.726072 1.183732 3.883190 9 8 0 0.934491 -1.328595 3.779773 10 8 0 -0.946394 0.025995 2.224011 11 1 0 -1.021297 0.104566 -0.354492 12 1 0 0.620558 0.823321 -0.365681 13 1 0 0.437215 -0.931714 -0.364553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502765 0.000000 3 O 2.363679 1.386089 0.000000 4 C 3.638502 2.402471 1.386089 0.000000 5 C 4.714573 3.638502 2.363679 1.502765 0.000000 6 H 5.651655 4.484203 3.295431 2.127577 1.088799 7 H 4.737824 3.958470 2.574552 2.138299 1.092785 8 H 4.886012 3.804693 2.660025 2.130714 1.093463 9 O 4.111137 2.789277 2.270964 1.192268 2.414925 10 O 2.414925 1.192268 2.270964 2.789277 4.111137 11 H 1.088799 2.127577 3.295431 4.484203 5.651655 12 H 1.092785 2.138299 2.574552 3.958470 4.737824 13 H 1.093463 2.130714 2.660025 3.804693 4.886012 6 7 8 9 10 6 H 0.000000 7 H 1.792324 0.000000 8 H 1.789199 1.764585 0.000000 9 O 2.580786 3.130107 3.087433 0.000000 10 O 4.792828 4.681248 4.192880 2.791602 0.000000 11 H 6.556657 5.769546 5.758934 4.792828 2.580786 12 H 5.769546 4.620681 4.755627 4.681248 3.130107 13 H 5.758934 4.755627 5.268520 4.192880 3.087433 11 12 13 11 H 0.000000 12 H 1.792324 0.000000 13 H 1.789199 1.764585 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.357286 0.776240 2 6 0 -0.294734 1.164517 -0.089055 3 8 0 0.000000 0.000000 0.602519 4 6 0 0.294734 -1.164517 -0.089055 5 6 0 0.000000 -2.357286 0.776240 6 1 0 0.329061 -3.261772 0.267214 7 1 0 0.507341 -2.253947 1.738583 8 1 0 -1.074764 -2.405038 0.971853 9 8 0 0.755011 -1.173976 -1.188854 10 8 0 -0.755011 1.173976 -1.188854 11 1 0 -0.329061 3.261772 0.267214 12 1 0 -0.507341 2.253947 1.738583 13 1 0 1.074764 2.405038 0.971853 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5294756 1.8262656 1.5209763 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9805014383 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 2.78D-03 NBF= 60 57 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 60 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/201083/Gau-20589.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000610 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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(RM062X) = -381.566636373 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 0.000007211 0.000032708 0.000011464 2 6 0.000034158 0.000001753 -0.000039549 3 8 -0.000023375 -0.000011445 0.000018295 4 6 0.000037073 0.000033123 -0.000016202 5 6 0.000008178 -0.000025173 -0.000023509 6 1 -0.000008741 0.000000889 0.000002870 7 1 -0.000007183 0.000008319 0.000004244 8 1 -0.000006404 0.000003857 0.000014918 9 8 0.000006748 -0.000001778 0.000039962 10 8 -0.000034173 -0.000011650 -0.000018497 11 1 -0.000002652 -0.000006467 0.000006047 12 1 0.000000239 -0.000011719 0.000001192 13 1 -0.000011079 -0.000012417 -0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039962 RMS 0.000018455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116097 RMS 0.000022763 Search for a local minimum. Step number 6 out of a maximum of 57 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= -1.71D-06 DEPred=-1.44D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 2.5227D-01 3.1705D-02 Trust test= 1.19D+00 RLast= 1.06D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 0 1 0 Eigenvalues --- 0.00688 0.00755 0.00974 0.01420 0.01667 Eigenvalues --- 0.04737 0.07456 0.07460 0.07555 0.07584 Eigenvalues --- 0.15715 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16760 0.22617 0.24985 0.25000 0.25356 Eigenvalues --- 0.27529 0.32294 0.34473 0.34482 0.34545 Eigenvalues --- 0.34552 0.34880 0.34896 0.34920 0.45310 Eigenvalues --- 0.53518 1.01137 1.06090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.00747196D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25238 -0.29005 0.01702 0.02065 Iteration 1 RMS(Cart)= 0.00159115 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 2.23D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83982 -0.00002 0.00001 0.00002 0.00003 2.83985 R2 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R3 2.06506 -0.00001 -0.00001 -0.00002 -0.00003 2.06503 R4 2.06635 0.00000 0.00001 0.00001 0.00002 2.06637 R5 2.61933 0.00002 -0.00023 0.00013 -0.00010 2.61923 R6 2.25306 0.00002 -0.00003 0.00008 0.00005 2.25311 R7 2.61933 0.00002 -0.00023 0.00013 -0.00010 2.61923 R8 2.83982 -0.00002 0.00001 0.00002 0.00003 2.83985 R9 2.25306 0.00002 -0.00003 0.00008 0.00005 2.25311 R10 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R11 2.06506 -0.00001 -0.00001 -0.00002 -0.00003 2.06503 R12 2.06635 0.00000 0.00001 0.00001 0.00002 2.06637 A1 1.90804 -0.00001 -0.00009 -0.00009 -0.00018 1.90786 A2 1.91873 0.00001 0.00004 0.00009 0.00013 1.91886 A3 1.90757 0.00000 -0.00005 0.00005 0.00000 1.90757 A4 1.92832 0.00001 0.00006 0.00003 0.00009 1.92841 A5 1.92241 0.00000 0.00000 -0.00011 -0.00010 1.92231 A6 1.87855 0.00000 0.00004 0.00002 0.00006 1.87861 A7 1.91542 0.00001 0.00003 0.00003 0.00006 1.91548 A8 2.21500 -0.00004 -0.00019 -0.00009 -0.00028 2.21472 A9 2.15196 0.00004 0.00016 0.00007 0.00023 2.15219 A10 2.09684 0.00012 0.00014 0.00053 0.00067 2.09751 A11 1.91542 0.00001 0.00003 0.00003 0.00006 1.91548 A12 2.15196 0.00004 0.00016 0.00007 0.00023 2.15219 A13 2.21500 -0.00004 -0.00019 -0.00009 -0.00028 2.21472 A14 1.90804 -0.00001 -0.00009 -0.00009 -0.00018 1.90786 A15 1.91873 0.00001 0.00004 0.00009 0.00013 1.91886 A16 1.90757 0.00000 -0.00005 0.00005 0.00000 1.90757 A17 1.92832 0.00001 0.00006 0.00003 0.00009 1.92841 A18 1.92241 0.00000 0.00000 -0.00011 -0.00010 1.92231 A19 1.87855 0.00000 0.00004 0.00002 0.00006 1.87861 D1 -3.04062 0.00000 0.00030 0.00064 0.00095 -3.03967 D2 0.05875 0.00000 0.00021 0.00073 0.00093 0.05969 D3 -0.92104 0.00001 0.00034 0.00069 0.00103 -0.92001 D4 2.17834 0.00000 0.00024 0.00077 0.00102 2.17935 D5 1.13722 0.00001 0.00038 0.00080 0.00118 1.13840 D6 -2.04659 0.00001 0.00029 0.00088 0.00117 -2.04542 D7 -2.72032 -0.00002 -0.00093 -0.00082 -0.00175 -2.72207 D8 0.46166 -0.00001 -0.00083 -0.00089 -0.00172 0.45994 D9 -2.72032 -0.00002 -0.00093 -0.00082 -0.00175 -2.72207 D10 0.46166 -0.00001 -0.00083 -0.00089 -0.00172 0.45994 D11 -3.04062 0.00000 0.00030 0.00064 0.00095 -3.03967 D12 -0.92104 0.00001 0.00034 0.00069 0.00103 -0.92001 D13 1.13722 0.00001 0.00038 0.00080 0.00118 1.13840 D14 0.05875 0.00000 0.00021 0.00073 0.00093 0.05969 D15 2.17834 0.00000 0.00024 0.00077 0.00102 2.17935 D16 -2.04659 0.00001 0.00029 0.00088 0.00117 -2.04542 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005327 0.001800 NO RMS Displacement 0.001591 0.001200 NO Predicted change in Energy=-1.449069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002257 0.001903 0.003035 2 6 0 0.004310 -0.008644 1.505778 3 8 0 1.309455 -0.007258 1.972354 4 6 0 1.598952 -0.503148 3.233854 5 6 0 2.874308 0.109732 3.740013 6 1 0 3.149917 -0.359636 4.682994 7 1 0 3.669089 -0.020217 3.001380 8 1 0 2.727213 1.183804 3.882904 9 8 0 0.933683 -1.326730 3.782213 10 8 0 -0.947535 0.023176 2.223096 11 1 0 -1.020799 0.105310 -0.354938 12 1 0 0.621138 0.824001 -0.364774 13 1 0 0.437586 -0.931046 -0.365451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502781 0.000000 3 O 2.363698 1.386037 0.000000 4 C 3.639053 2.402845 1.386037 0.000000 5 C 4.714372 3.639053 2.363698 1.502781 0.000000 6 H 5.651592 4.484723 3.295306 2.127463 1.088798 7 H 4.736689 3.958228 2.574284 2.138396 1.092768 8 H 4.886273 3.806161 2.660615 2.130739 1.093475 9 O 4.112786 2.789846 2.271079 1.192295 2.414794 10 O 2.414794 1.192295 2.271079 2.789846 4.112786 11 H 1.088798 2.127463 3.295306 4.484723 5.651592 12 H 1.092768 2.138396 2.574284 3.958228 4.736689 13 H 1.093475 2.130739 2.660615 3.806161 4.886273 6 7 8 9 10 6 H 0.000000 7 H 1.792365 0.000000 8 H 1.789142 1.764619 0.000000 9 O 2.580382 3.130356 3.087017 0.000000 10 O 4.794450 4.681968 4.195926 2.791428 0.000000 11 H 6.556814 5.768508 5.759344 4.794450 2.580382 12 H 5.768508 4.618842 4.754764 4.681968 3.130356 13 H 5.759344 4.754764 5.269108 4.195926 3.087017 11 12 13 11 H 0.000000 12 H 1.792365 0.000000 13 H 1.789142 1.764619 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.357186 0.777262 2 6 0 -0.293640 1.164986 -0.089217 3 8 0 0.000000 0.000000 0.601928 4 6 0 0.293640 -1.164986 -0.089217 5 6 0 0.000000 -2.357186 0.777262 6 1 0 0.329212 -3.261836 0.268626 7 1 0 0.507776 -2.252907 1.739255 8 1 0 -1.074658 -2.405408 0.973404 9 8 0 0.752427 -1.175531 -1.189658 10 8 0 -0.752427 1.175531 -1.189658 11 1 0 -0.329212 3.261836 0.268626 12 1 0 -0.507776 2.252907 1.739255 13 1 0 1.074658 2.405408 0.973404 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5299623 1.8263494 1.5200823 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9672674310 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 2.78D-03 NBF= 60 57 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 60 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/201083/Gau-20589.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000245 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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(RM062X) = -381.566636572 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 0.000022045 0.000007698 0.000018947 2 6 -0.000048425 0.000014665 0.000006958 3 8 0.000027841 0.000013631 -0.000021790 4 6 -0.000001988 -0.000039349 0.000032500 5 6 -0.000010185 -0.000001891 -0.000028230 6 1 -0.000002854 0.000002890 0.000002604 7 1 -0.000003771 0.000007579 0.000001776 8 1 -0.000001999 0.000003408 0.000009128 9 8 0.000010991 0.000025093 0.000001220 10 8 0.000013111 -0.000013292 -0.000020084 11 1 -0.000000900 -0.000004729 0.000000334 12 1 0.000002205 -0.000008345 -0.000000551 13 1 -0.000006072 -0.000007359 -0.000002811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048425 RMS 0.000016298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026028 RMS 0.000010614 Search for a local minimum. Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.99D-07 DEPred=-1.45D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.11D-03 DXMaxT set to 1.50D-01 ITU= 0 1 1 -1 0 1 0 Eigenvalues --- 0.00461 0.00755 0.00974 0.01485 0.01667 Eigenvalues --- 0.04797 0.07363 0.07457 0.07539 0.07584 Eigenvalues --- 0.15754 0.16000 0.16000 0.16000 0.16100 Eigenvalues --- 0.16782 0.24985 0.25000 0.25364 0.25592 Eigenvalues --- 0.28704 0.32294 0.34229 0.34473 0.34485 Eigenvalues --- 0.34545 0.34589 0.34892 0.34896 0.45310 Eigenvalues --- 0.50487 1.01137 1.08797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.14437102D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28432 -0.26662 -0.02841 0.00663 0.00407 Iteration 1 RMS(Cart)= 0.00069083 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 5.97D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83985 -0.00002 0.00001 -0.00004 -0.00004 2.83981 R2 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R3 2.06503 0.00000 -0.00001 -0.00001 -0.00002 2.06501 R4 2.06637 0.00000 0.00001 0.00001 0.00001 2.06638 R5 2.61923 0.00002 -0.00005 0.00004 -0.00001 2.61922 R6 2.25311 -0.00002 0.00000 0.00000 0.00000 2.25311 R7 2.61923 0.00002 -0.00005 0.00004 -0.00001 2.61922 R8 2.83985 -0.00002 0.00001 -0.00004 -0.00004 2.83981 R9 2.25311 -0.00002 0.00000 0.00000 0.00000 2.25311 R10 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R11 2.06503 0.00000 -0.00001 -0.00001 -0.00002 2.06501 R12 2.06637 0.00000 0.00001 0.00001 0.00001 2.06638 A1 1.90786 0.00000 -0.00006 -0.00003 -0.00008 1.90778 A2 1.91886 0.00000 0.00004 0.00005 0.00009 1.91895 A3 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A4 1.92841 0.00000 0.00003 0.00002 0.00006 1.92846 A5 1.92231 0.00000 -0.00003 -0.00006 -0.00009 1.92222 A6 1.87861 0.00000 0.00002 0.00001 0.00002 1.87863 A7 1.91548 -0.00003 0.00001 -0.00012 -0.00010 1.91538 A8 2.21472 0.00000 -0.00010 0.00007 -0.00003 2.21468 A9 2.15219 0.00002 0.00009 0.00005 0.00014 2.15233 A10 2.09751 0.00001 0.00023 -0.00005 0.00018 2.09770 A11 1.91548 -0.00003 0.00001 -0.00012 -0.00010 1.91538 A12 2.15219 0.00002 0.00009 0.00005 0.00014 2.15233 A13 2.21472 0.00000 -0.00010 0.00007 -0.00003 2.21468 A14 1.90786 0.00000 -0.00006 -0.00003 -0.00008 1.90778 A15 1.91886 0.00000 0.00004 0.00005 0.00009 1.91895 A16 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A17 1.92841 0.00000 0.00003 0.00002 0.00006 1.92846 A18 1.92231 0.00000 -0.00003 -0.00006 -0.00009 1.92222 A19 1.87861 0.00000 0.00002 0.00001 0.00002 1.87863 D1 -3.03967 0.00000 0.00024 0.00052 0.00075 -3.03892 D2 0.05969 0.00000 0.00032 0.00056 0.00088 0.06057 D3 -0.92001 0.00000 0.00026 0.00056 0.00083 -0.91918 D4 2.17935 0.00001 0.00034 0.00061 0.00095 2.18031 D5 1.13840 0.00001 0.00031 0.00060 0.00091 1.13931 D6 -2.04542 0.00001 0.00039 0.00065 0.00104 -2.04439 D7 -2.72207 0.00000 -0.00049 -0.00008 -0.00057 -2.72264 D8 0.45994 0.00000 -0.00056 -0.00013 -0.00069 0.45925 D9 -2.72207 0.00000 -0.00049 -0.00008 -0.00057 -2.72264 D10 0.45994 0.00000 -0.00056 -0.00013 -0.00069 0.45925 D11 -3.03967 0.00000 0.00024 0.00052 0.00075 -3.03892 D12 -0.92001 0.00000 0.00026 0.00056 0.00083 -0.91918 D13 1.13840 0.00001 0.00031 0.00060 0.00091 1.13931 D14 0.05969 0.00000 0.00032 0.00056 0.00088 0.06057 D15 2.17935 0.00001 0.00034 0.00061 0.00095 2.18031 D16 -2.04542 0.00001 0.00039 0.00065 0.00104 -2.04439 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002017 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-3.344189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002487 0.002016 0.003046 2 6 0 0.004112 -0.009043 1.505766 3 8 0 1.309165 -0.007400 1.972581 4 6 0 1.598735 -0.502952 3.234191 5 6 0 2.874376 0.109765 3.739768 6 1 0 3.150438 -0.359894 4.682474 7 1 0 3.668772 -0.019907 3.000687 8 1 0 2.727342 1.183786 3.883160 9 8 0 0.933344 -1.326045 3.783131 10 8 0 -0.947975 0.022109 2.222788 11 1 0 -1.020454 0.105993 -0.355095 12 1 0 0.621863 0.823891 -0.364398 13 1 0 0.437370 -0.931070 -0.365638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502762 0.000000 3 O 2.363592 1.386031 0.000000 4 C 3.639135 2.402961 1.386031 0.000000 5 C 4.714070 3.639135 2.363592 1.502762 0.000000 6 H 5.651338 4.484857 3.295157 2.127386 1.088799 7 H 4.735818 3.957858 2.573888 2.138436 1.092758 8 H 4.886379 3.806682 2.660914 2.130728 1.093481 9 O 4.113306 2.790046 2.271157 1.192292 2.414754 10 O 2.414754 1.192292 2.271157 2.790046 4.113306 11 H 1.088799 2.127386 3.295157 4.484857 5.651338 12 H 1.092758 2.138436 2.573888 3.957858 4.735818 13 H 1.093481 2.130728 2.660914 3.806682 4.886379 6 7 8 9 10 6 H 0.000000 7 H 1.792392 0.000000 8 H 1.789095 1.764632 0.000000 9 O 2.580266 3.130620 3.086695 0.000000 10 O 4.795099 4.682013 4.196937 2.791335 0.000000 11 H 6.556714 5.767665 5.759377 4.795099 2.580266 12 H 5.767665 4.617298 4.754400 4.682013 3.130620 13 H 5.759377 4.754400 5.269618 4.196937 3.086695 11 12 13 11 H 0.000000 12 H 1.792392 0.000000 13 H 1.789095 1.764632 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.357035 0.777668 2 6 0 -0.293305 1.165130 -0.089296 3 8 0 0.000000 0.000000 0.601737 4 6 0 0.293305 -1.165130 -0.089296 5 6 0 0.000000 -2.357035 0.777668 6 1 0 0.329660 -3.261740 0.269419 7 1 0 0.507496 -2.252179 1.739735 8 1 0 -1.074694 -2.405671 0.973548 9 8 0 0.751481 -1.176080 -1.189985 10 8 0 -0.751481 1.176080 -1.189985 11 1 0 -0.329660 3.261740 0.269419 12 1 0 -0.507496 2.252179 1.739735 13 1 0 1.074694 2.405671 0.973548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5298449 1.8265018 1.5198202 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9653370439 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 2.78D-03 NBF= 60 57 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 60 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/201083/Gau-20589.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000083 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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(RM062X) = -381.566636619 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0081 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 0.000004574 0.000003909 0.000003220 2 6 -0.000041142 0.000006429 0.000005598 3 8 0.000019134 0.000009368 -0.000014975 4 6 -0.000004613 -0.000028831 0.000030213 5 6 -0.000000290 -0.000001811 -0.000006573 6 1 0.000003807 0.000005360 0.000003218 7 1 -0.000002875 0.000006245 0.000000901 8 1 -0.000003679 0.000002620 0.000004689 9 8 0.000005308 0.000020480 -0.000010257 10 8 0.000019918 -0.000008130 -0.000009487 11 1 0.000000418 -0.000003291 -0.000006525 12 1 0.000002311 -0.000006521 -0.000000460 13 1 -0.000002871 -0.000005827 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041142 RMS 0.000012085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021379 RMS 0.000007136 Search for a local minimum. Step number 8 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.78D-08 DEPred=-3.34D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.38D-03 DXMaxT set to 1.50D-01 ITU= 0 0 1 1 -1 0 1 0 Eigenvalues --- 0.00235 0.00755 0.00974 0.01667 0.01844 Eigenvalues --- 0.04716 0.07289 0.07457 0.07583 0.07640 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16388 Eigenvalues --- 0.16869 0.24889 0.24985 0.25000 0.26052 Eigenvalues --- 0.29459 0.32294 0.34457 0.34473 0.34497 Eigenvalues --- 0.34545 0.34871 0.34896 0.38701 0.45310 Eigenvalues --- 0.48005 1.01137 1.06379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.45209347D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.64247 -0.62786 -0.04361 0.02993 -0.00093 Iteration 1 RMS(Cart)= 0.00070166 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 5.01D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83981 0.00000 -0.00003 0.00002 -0.00001 2.83980 R2 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R3 2.06501 0.00000 -0.00001 -0.00001 -0.00002 2.06499 R4 2.06638 0.00000 0.00001 0.00000 0.00001 2.06639 R5 2.61922 0.00002 0.00002 0.00003 0.00005 2.61927 R6 2.25311 -0.00002 -0.00001 -0.00002 -0.00002 2.25308 R7 2.61922 0.00002 0.00002 0.00003 0.00005 2.61927 R8 2.83981 0.00000 -0.00003 0.00002 -0.00001 2.83980 R9 2.25311 -0.00002 -0.00001 -0.00002 -0.00002 2.25308 R10 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R11 2.06501 0.00000 -0.00001 -0.00001 -0.00002 2.06499 R12 2.06638 0.00000 0.00001 0.00000 0.00001 2.06639 A1 1.90778 0.00001 -0.00005 0.00007 0.00003 1.90781 A2 1.91895 0.00000 0.00005 0.00002 0.00007 1.91902 A3 1.90757 0.00000 0.00001 -0.00006 -0.00006 1.90752 A4 1.92846 0.00000 0.00003 0.00002 0.00005 1.92851 A5 1.92222 0.00000 -0.00006 -0.00005 -0.00010 1.92211 A6 1.87863 0.00000 0.00001 0.00000 0.00001 1.87864 A7 1.91538 0.00000 -0.00007 0.00002 -0.00006 1.91532 A8 2.21468 0.00001 -0.00001 0.00002 0.00001 2.21469 A9 2.15233 0.00000 0.00008 -0.00003 0.00005 2.15238 A10 2.09770 -0.00001 0.00013 -0.00004 0.00009 2.09779 A11 1.91538 0.00000 -0.00007 0.00002 -0.00006 1.91532 A12 2.15233 0.00000 0.00008 -0.00003 0.00005 2.15238 A13 2.21468 0.00001 -0.00001 0.00002 0.00001 2.21469 A14 1.90778 0.00001 -0.00005 0.00007 0.00003 1.90781 A15 1.91895 0.00000 0.00005 0.00002 0.00007 1.91902 A16 1.90757 0.00000 0.00001 -0.00006 -0.00006 1.90752 A17 1.92846 0.00000 0.00003 0.00002 0.00005 1.92851 A18 1.92222 0.00000 -0.00006 -0.00005 -0.00010 1.92211 A19 1.87863 0.00000 0.00001 0.00000 0.00001 1.87864 D1 -3.03892 0.00000 0.00046 0.00049 0.00096 -3.03796 D2 0.06057 0.00000 0.00055 0.00055 0.00110 0.06167 D3 -0.91918 0.00000 0.00051 0.00057 0.00108 -0.91810 D4 2.18031 0.00001 0.00059 0.00063 0.00122 2.18153 D5 1.13931 0.00000 0.00056 0.00055 0.00110 1.14041 D6 -2.04439 0.00000 0.00064 0.00060 0.00125 -2.04314 D7 -2.72264 0.00000 -0.00025 0.00008 -0.00018 -2.72281 D8 0.45925 0.00000 -0.00033 0.00002 -0.00031 0.45894 D9 -2.72264 0.00000 -0.00025 0.00008 -0.00018 -2.72281 D10 0.45925 0.00000 -0.00033 0.00002 -0.00031 0.45894 D11 -3.03892 0.00000 0.00046 0.00049 0.00096 -3.03796 D12 -0.91918 0.00000 0.00051 0.00057 0.00108 -0.91810 D13 1.13931 0.00000 0.00056 0.00055 0.00110 1.14041 D14 0.06057 0.00000 0.00055 0.00055 0.00110 0.06167 D15 2.18031 0.00001 0.00059 0.00063 0.00122 2.18153 D16 -2.04439 0.00000 0.00064 0.00060 0.00125 -2.04314 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001763 0.001800 YES RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-2.143103D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5028 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.386 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1923 -DE/DX = 0.0 ! ! R7 R(3,4) 1.386 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5028 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1923 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0888 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0928 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,11) 109.3077 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.948 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.2959 -DE/DX = 0.0 ! ! A4 A(11,1,12) 110.4927 -DE/DX = 0.0 ! ! A5 A(11,1,13) 110.135 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.6376 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.7429 -DE/DX = 0.0 ! ! A8 A(1,2,10) 126.892 -DE/DX = 0.0 ! ! A9 A(3,2,10) 123.3193 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.1892 -DE/DX = 0.0 ! ! A11 A(3,4,5) 109.7429 -DE/DX = 0.0 ! ! A12 A(3,4,9) 123.3193 -DE/DX = 0.0 ! ! A13 A(5,4,9) 126.892 -DE/DX = 0.0 ! ! A14 A(4,5,6) 109.3077 -DE/DX = 0.0 ! ! A15 A(4,5,7) 109.948 -DE/DX = 0.0 ! ! A16 A(4,5,8) 109.2959 -DE/DX = 0.0 ! ! A17 A(6,5,7) 110.4927 -DE/DX = 0.0 ! ! A18 A(6,5,8) 110.135 -DE/DX = 0.0 ! ! A19 A(7,5,8) 107.6376 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -174.1172 -DE/DX = 0.0 ! ! D2 D(11,1,2,10) 3.4704 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -52.6653 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) 124.9223 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 65.2776 -DE/DX = 0.0 ! ! D6 D(13,1,2,10) -117.1348 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -155.9956 -DE/DX = 0.0 ! ! D8 D(10,2,3,4) 26.3132 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -155.9956 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 26.3132 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) -174.1172 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -52.6653 -DE/DX = 0.0 ! ! D13 D(3,4,5,8) 65.2776 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) 3.4704 -DE/DX = 0.0 ! ! D15 D(9,4,5,7) 124.9223 -DE/DX = 0.0 ! ! D16 D(9,4,5,8) -117.1348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002487 0.002016 0.003046 2 6 0 0.004112 -0.009043 1.505766 3 8 0 1.309165 -0.007400 1.972581 4 6 0 1.598735 -0.502952 3.234191 5 6 0 2.874376 0.109765 3.739768 6 1 0 3.150438 -0.359894 4.682474 7 1 0 3.668772 -0.019907 3.000687 8 1 0 2.727342 1.183786 3.883160 9 8 0 0.933344 -1.326045 3.783131 10 8 0 -0.947975 0.022109 2.222788 11 1 0 -1.020454 0.105993 -0.355095 12 1 0 0.621863 0.823891 -0.364398 13 1 0 0.437370 -0.931070 -0.365638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502762 0.000000 3 O 2.363592 1.386031 0.000000 4 C 3.639135 2.402961 1.386031 0.000000 5 C 4.714070 3.639135 2.363592 1.502762 0.000000 6 H 5.651338 4.484857 3.295157 2.127386 1.088799 7 H 4.735818 3.957858 2.573888 2.138436 1.092758 8 H 4.886379 3.806682 2.660914 2.130728 1.093481 9 O 4.113306 2.790046 2.271157 1.192292 2.414754 10 O 2.414754 1.192292 2.271157 2.790046 4.113306 11 H 1.088799 2.127386 3.295157 4.484857 5.651338 12 H 1.092758 2.138436 2.573888 3.957858 4.735818 13 H 1.093481 2.130728 2.660914 3.806682 4.886379 6 7 8 9 10 6 H 0.000000 7 H 1.792392 0.000000 8 H 1.789095 1.764632 0.000000 9 O 2.580266 3.130620 3.086695 0.000000 10 O 4.795099 4.682013 4.196937 2.791335 0.000000 11 H 6.556714 5.767665 5.759377 4.795099 2.580266 12 H 5.767665 4.617298 4.754400 4.682013 3.130620 13 H 5.759377 4.754400 5.269618 4.196937 3.086695 11 12 13 11 H 0.000000 12 H 1.792392 0.000000 13 H 1.789095 1.764632 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.357035 0.777668 2 6 0 -0.293305 1.165130 -0.089296 3 8 0 0.000000 0.000000 0.601737 4 6 0 0.293305 -1.165130 -0.089296 5 6 0 0.000000 -2.357035 0.777668 6 1 0 0.329660 -3.261740 0.269419 7 1 0 0.507496 -2.252179 1.739735 8 1 0 -1.074694 -2.405671 0.973548 9 8 0 0.751481 -1.176080 -1.189985 10 8 0 -0.751481 1.176080 -1.189985 11 1 0 -0.329660 3.261740 0.269419 12 1 0 -0.507496 2.252179 1.739735 13 1 0 1.074694 2.405671 0.973548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5298449 1.8265018 1.5198202 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70001 -19.64690 -19.64690 -10.69809 -10.69808 Alpha occ. eigenvalues -- -10.56493 -10.56493 -1.25932 -1.18701 -1.14561 Alpha occ. eigenvalues -- -0.88436 -0.84802 -0.73878 -0.60250 -0.58675 Alpha occ. eigenvalues -- -0.58318 -0.56849 -0.52563 -0.52001 -0.49950 Alpha occ. eigenvalues -- -0.48161 -0.47416 -0.46310 -0.43997 -0.39270 Alpha occ. eigenvalues -- -0.37403 -0.34388 Alpha virt. eigenvalues -- 0.02294 0.07015 0.14558 0.15763 0.18121 Alpha virt. eigenvalues -- 0.19687 0.20866 0.21136 0.23139 0.26971 Alpha virt. eigenvalues -- 0.31531 0.33902 0.34533 0.41155 0.54658 Alpha virt. eigenvalues -- 0.57391 0.57721 0.59723 0.61599 0.62544 Alpha virt. eigenvalues -- 0.63852 0.65167 0.69874 0.74922 0.75203 Alpha virt. eigenvalues -- 0.79365 0.84710 0.87555 0.89853 0.90882 Alpha virt. eigenvalues -- 0.91085 0.94460 0.95954 0.97005 0.99839 Alpha virt. eigenvalues -- 1.01258 1.03313 1.06209 1.11894 1.14683 Alpha virt. eigenvalues -- 1.17564 1.20319 1.22974 1.27229 1.43314 Alpha virt. eigenvalues -- 1.44383 1.44957 1.53729 1.59272 1.61350 Alpha virt. eigenvalues -- 1.67322 1.68406 1.75944 1.80655 1.82444 Alpha virt. eigenvalues -- 1.83882 1.84830 1.89134 1.94257 1.94340 Alpha virt. eigenvalues -- 1.97310 1.98615 2.03219 2.09073 2.10034 Alpha virt. eigenvalues -- 2.22501 2.24411 2.24784 2.26945 2.41078 Alpha virt. eigenvalues -- 2.42020 2.44933 2.48333 2.57277 2.61798 Alpha virt. eigenvalues -- 2.64437 2.78938 2.83593 2.89835 3.00972 Alpha virt. eigenvalues -- 3.02526 3.09150 3.26284 4.01546 4.07041 Alpha virt. eigenvalues -- 4.12342 4.17402 4.26947 4.41999 4.54919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277455 0.369812 -0.104173 0.002366 -0.000497 0.000006 2 C 0.369812 4.281347 0.185413 0.001696 0.002366 -0.000028 3 O -0.104173 0.185413 8.491110 0.185413 -0.104173 0.003478 4 C 0.002366 0.001696 0.185413 4.281347 0.369812 -0.025751 5 C -0.000497 0.002366 -0.104173 0.369812 5.277455 0.365996 6 H 0.000006 -0.000028 0.003478 -0.025751 0.365996 0.485126 7 H 0.000011 -0.000120 0.002427 -0.021733 0.363064 -0.019795 8 H 0.000008 0.000062 0.002166 -0.022228 0.362979 -0.018280 9 O -0.000358 0.003611 -0.077785 0.615052 -0.074390 0.002465 10 O -0.074390 0.615052 -0.077785 0.003611 -0.000358 0.000014 11 H 0.365996 -0.025751 0.003478 -0.000028 0.000006 0.000000 12 H 0.363064 -0.021733 0.002427 -0.000120 0.000011 0.000000 13 H 0.362979 -0.022228 0.002166 0.000062 0.000008 0.000000 7 8 9 10 11 12 1 C 0.000011 0.000008 -0.000358 -0.074390 0.365996 0.363064 2 C -0.000120 0.000062 0.003611 0.615052 -0.025751 -0.021733 3 O 0.002427 0.002166 -0.077785 -0.077785 0.003478 0.002427 4 C -0.021733 -0.022228 0.615052 0.003611 -0.000028 -0.000120 5 C 0.363064 0.362979 -0.074390 -0.000358 0.000006 0.000011 6 H -0.019795 -0.018280 0.002465 0.000014 0.000000 0.000000 7 H 0.494516 -0.022475 0.001268 0.000002 0.000000 0.000003 8 H -0.022475 0.490626 0.000887 0.000060 0.000000 -0.000001 9 O 0.001268 0.000887 7.941451 -0.005332 0.000014 0.000002 10 O 0.000002 0.000060 -0.005332 7.941451 0.002465 0.001268 11 H 0.000000 0.000000 0.000014 0.002465 0.485126 -0.019795 12 H 0.000003 -0.000001 0.000002 0.001268 -0.019795 0.494516 13 H -0.000001 0.000000 0.000060 0.000887 -0.018280 -0.022475 13 1 C 0.362979 2 C -0.022228 3 O 0.002166 4 C 0.000062 5 C 0.000008 6 H 0.000000 7 H -0.000001 8 H 0.000000 9 O 0.000060 10 O 0.000887 11 H -0.018280 12 H -0.022475 13 H 0.490626 Mulliken charges: 1 1 C -0.562278 2 C 0.610503 3 O -0.514160 4 C 0.610503 5 C -0.562278 6 H 0.206770 7 H 0.202833 8 H 0.206197 9 O -0.406945 10 O -0.406945 11 H 0.206770 12 H 0.202833 13 H 0.206197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053522 2 C 0.610503 3 O -0.514160 4 C 0.610503 5 C 0.053522 9 O -0.406945 10 O -0.406945 Electronic spatial extent (au): = 809.7625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.8920 Tot= 3.8920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2977 YY= -32.9984 ZZ= -44.6716 XY= 2.1997 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9751 YY= 6.3241 ZZ= -5.3490 XY= 2.1997 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.6253 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7322 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1839 XYZ= -4.1052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.0218 YYYY= -670.5954 ZZZZ= -211.7018 XXXY= 41.5668 XXXZ= 0.0000 YYYX= 34.8874 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -134.0670 XXZZ= -51.1843 YYZZ= -159.6916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.3189 N-N= 3.029653370439D+02 E-N=-1.498944057266D+03 KE= 3.784899910919D+02 Symmetry A KE= 2.188005401803D+02 Symmetry B KE= 1.596894509116D+02 B after Tr= -0.001714 0.012173 0.000975 Rot= 0.999999 -0.000993 -0.000486 0.000777 Ang= -0.15 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 O,4,B8,5,A7,6,D6,0 O,2,B9,1,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.50276158 B2=1.38603118 B3=1.38603118 B4=1.50276158 B5=1.08879928 B6=1.09275807 B7=1.09348117 B8=1.19229241 B9=1.19229241 B10=1.08879928 B11=1.09275807 B12=1.09348117 A1=109.74290462 A2=120.18916064 A3=109.74290462 A4=109.30773981 A5=109.94796009 A6=109.29588243 A7=126.89201468 A8=126.89201468 A9=109.30773981 A10=109.94796009 A11=109.29588243 D1=-155.99559351 D2=-155.99559351 D3=-174.11724685 D4=-52.66528594 D5=65.27758509 D6=3.47036695 D7=177.58761381 D8=-174.11724685 D9=-52.66528594 D10=65.27758509 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-31G(d)\C4H6O3\ZDANOVSKAIA\01-Feb-20 18\0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\Acetic Anhydride\\ 0,1\C,0.0043884755,-0.0039381981,0.0017510572\C,0.0060137754,-0.014997 4353,1.5044710617\O,1.3110668016,-0.013354675,1.9712861528\C,1.6006367 744,-0.508906907,3.2328960946\C,2.8762783841,0.1038104192,3.7384733113 \H,3.1523403013,-0.3658488868,4.6811789014\H,3.67067353,-0.0258618156, 2.9993916696\H,2.7292438426,1.1778312053,3.8818653409\O,0.9352457398,- 1.33199926,3.7818359287\O,-0.9460732045,0.0161546028,2.2214934638\H,-1 .0185522479,0.1000385876,-0.3563899483\H,0.6237646179,0.8179366319,-0. 3656930441\H,0.4392717178,-0.9370241531,-0.3669334226\\Version=EM64L-G 09RevD.01\State=1-A\HF=-381.5666366\RMSD=4.252e-09\RMSF=1.208e-05\Dipo le=1.12508,0.5508552,-0.8805739\Quadrupole=-1.060837,-1.0732674,2.1341 044,0.1341827,3.80964,1.9878207\PG=C02 [C2(O1),X(C4H6O2)]\\@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 6 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 1 11:26:30 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/201083/Gau-20589.chk" ---------------- Acetic Anhydride ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0024865663,0.0020163257,0.0030459861 C,0,0.0041118662,-0.0090429116,1.5057659906 O,0,1.3091648924,-0.0074001512,1.9725810817 C,0,1.5987348652,-0.5029523832,3.2341910235 C,0,2.8743764749,0.109764943,3.7397682403 H,0,3.1504383922,-0.359894363,4.6824738303 H,0,3.6687716208,-0.0199072918,3.0006865986 H,0,2.7273419334,1.1837857291,3.8831602699 O,0,0.9333438306,-1.3260447362,3.7831308577 O,0,-0.9479751137,0.0221091266,2.2227883928 H,0,-1.0204541571,0.1059931114,-0.3550950193 H,0,0.6218627087,0.8238911557,-0.3643981152 H,0,0.4373698086,-0.9310696293,-0.3656384937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5028 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0888 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.386 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1923 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.386 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5028 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1923 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0888 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0928 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 109.3077 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 109.948 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.2959 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 110.4927 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 110.135 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.6376 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.7429 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 126.892 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 123.3193 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.1892 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 109.7429 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 123.3193 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 126.892 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 109.3077 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 109.948 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 109.2959 calculate D2E/DX2 analytically ! ! A17 A(6,5,7) 110.4927 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 110.135 calculate D2E/DX2 analytically ! ! A19 A(7,5,8) 107.6376 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -174.1172 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,10) 3.4704 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -52.6653 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,10) 124.9223 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 65.2776 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,10) -117.1348 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -155.9956 calculate D2E/DX2 analytically ! ! D8 D(10,2,3,4) 26.3132 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -155.9956 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) 26.3132 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) -174.1172 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,7) -52.6653 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,8) 65.2776 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,6) 3.4704 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,7) 124.9223 calculate D2E/DX2 analytically ! ! D16 D(9,4,5,8) -117.1348 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002487 0.002016 0.003046 2 6 0 0.004112 -0.009043 1.505766 3 8 0 1.309165 -0.007400 1.972581 4 6 0 1.598735 -0.502952 3.234191 5 6 0 2.874376 0.109765 3.739768 6 1 0 3.150438 -0.359894 4.682474 7 1 0 3.668772 -0.019907 3.000687 8 1 0 2.727342 1.183786 3.883160 9 8 0 0.933344 -1.326045 3.783131 10 8 0 -0.947975 0.022109 2.222788 11 1 0 -1.020454 0.105993 -0.355095 12 1 0 0.621863 0.823891 -0.364398 13 1 0 0.437370 -0.931070 -0.365638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502762 0.000000 3 O 2.363592 1.386031 0.000000 4 C 3.639135 2.402961 1.386031 0.000000 5 C 4.714070 3.639135 2.363592 1.502762 0.000000 6 H 5.651338 4.484857 3.295157 2.127386 1.088799 7 H 4.735818 3.957858 2.573888 2.138436 1.092758 8 H 4.886379 3.806682 2.660914 2.130728 1.093481 9 O 4.113306 2.790046 2.271157 1.192292 2.414754 10 O 2.414754 1.192292 2.271157 2.790046 4.113306 11 H 1.088799 2.127386 3.295157 4.484857 5.651338 12 H 1.092758 2.138436 2.573888 3.957858 4.735818 13 H 1.093481 2.130728 2.660914 3.806682 4.886379 6 7 8 9 10 6 H 0.000000 7 H 1.792392 0.000000 8 H 1.789095 1.764632 0.000000 9 O 2.580266 3.130620 3.086695 0.000000 10 O 4.795099 4.682013 4.196937 2.791335 0.000000 11 H 6.556714 5.767665 5.759377 4.795099 2.580266 12 H 5.767665 4.617298 4.754400 4.682013 3.130620 13 H 5.759377 4.754400 5.269618 4.196937 3.086695 11 12 13 11 H 0.000000 12 H 1.792392 0.000000 13 H 1.789095 1.764632 0.000000 Stoichiometry C4H6O3 Framework group C2[C2(O),X(C4H6O2)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.357035 0.777668 2 6 0 -0.293305 1.165130 -0.089296 3 8 0 0.000000 0.000000 0.601737 4 6 0 0.293305 -1.165130 -0.089296 5 6 0 0.000000 -2.357035 0.777668 6 1 0 0.329660 -3.261740 0.269419 7 1 0 0.507496 -2.252179 1.739735 8 1 0 -1.074694 -2.405671 0.973548 9 8 0 0.751481 -1.176080 -1.189985 10 8 0 -0.751481 1.176080 -1.189985 11 1 0 -0.329660 3.261740 0.269419 12 1 0 -0.507496 2.252179 1.739735 13 1 0 1.074694 2.405671 0.973548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5298449 1.8265018 1.5198202 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 302.9653370439 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 3.45D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 2.78D-03 NBF= 60 57 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 60 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/201083/Gau-20589.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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. SCF Done: E(RM062X) = -381.566636619 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0081 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.01D-14 4.17D-09 XBig12= 2.62D+01 2.55D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.01D-14 4.17D-09 XBig12= 7.23D+00 7.12D-01. 24 vectors produced by pass 2 Test12= 1.01D-14 4.17D-09 XBig12= 1.83D-01 7.50D-02. 24 vectors produced by pass 3 Test12= 1.01D-14 4.17D-09 XBig12= 2.52D-03 9.66D-03. 24 vectors produced by pass 4 Test12= 1.01D-14 4.17D-09 XBig12= 2.45D-05 6.63D-04. 24 vectors produced by pass 5 Test12= 1.01D-14 4.17D-09 XBig12= 9.84D-08 4.42D-05. 18 vectors produced by pass 6 Test12= 1.01D-14 4.17D-09 XBig12= 3.27D-10 2.27D-06. 5 vectors produced by pass 7 Test12= 1.01D-14 4.17D-09 XBig12= 9.72D-13 1.18D-07. 2 vectors produced by pass 8 Test12= 1.01D-14 4.17D-09 XBig12= 3.56D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 169 with 24 vectors. Isotropic polarizability for W= 0.000000 47.79 Bohr**3. 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) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.70001 -19.64690 -19.64690 -10.69809 -10.69808 Alpha occ. eigenvalues -- -10.56493 -10.56493 -1.25932 -1.18701 -1.14561 Alpha occ. eigenvalues -- -0.88436 -0.84802 -0.73878 -0.60250 -0.58675 Alpha occ. eigenvalues -- -0.58318 -0.56849 -0.52563 -0.52001 -0.49950 Alpha occ. eigenvalues -- -0.48161 -0.47416 -0.46310 -0.43997 -0.39270 Alpha occ. eigenvalues -- -0.37403 -0.34388 Alpha virt. eigenvalues -- 0.02294 0.07015 0.14558 0.15763 0.18121 Alpha virt. eigenvalues -- 0.19687 0.20866 0.21136 0.23139 0.26971 Alpha virt. eigenvalues -- 0.31531 0.33902 0.34533 0.41155 0.54658 Alpha virt. eigenvalues -- 0.57391 0.57721 0.59723 0.61599 0.62544 Alpha virt. eigenvalues -- 0.63852 0.65167 0.69874 0.74922 0.75203 Alpha virt. eigenvalues -- 0.79365 0.84710 0.87555 0.89853 0.90882 Alpha virt. eigenvalues -- 0.91085 0.94460 0.95954 0.97005 0.99839 Alpha virt. eigenvalues -- 1.01258 1.03313 1.06209 1.11894 1.14683 Alpha virt. eigenvalues -- 1.17564 1.20319 1.22974 1.27229 1.43314 Alpha virt. eigenvalues -- 1.44383 1.44957 1.53729 1.59272 1.61350 Alpha virt. eigenvalues -- 1.67322 1.68406 1.75944 1.80655 1.82444 Alpha virt. eigenvalues -- 1.83882 1.84830 1.89134 1.94257 1.94340 Alpha virt. eigenvalues -- 1.97310 1.98615 2.03219 2.09073 2.10034 Alpha virt. eigenvalues -- 2.22501 2.24411 2.24784 2.26945 2.41078 Alpha virt. eigenvalues -- 2.42020 2.44933 2.48333 2.57277 2.61798 Alpha virt. eigenvalues -- 2.64437 2.78938 2.83593 2.89835 3.00972 Alpha virt. eigenvalues -- 3.02526 3.09150 3.26284 4.01546 4.07041 Alpha virt. eigenvalues -- 4.12342 4.17402 4.26947 4.41999 4.54919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277455 0.369812 -0.104173 0.002366 -0.000497 0.000006 2 C 0.369812 4.281346 0.185413 0.001696 0.002366 -0.000028 3 O -0.104173 0.185413 8.491110 0.185413 -0.104173 0.003478 4 C 0.002366 0.001696 0.185413 4.281346 0.369812 -0.025751 5 C -0.000497 0.002366 -0.104173 0.369812 5.277455 0.365996 6 H 0.000006 -0.000028 0.003478 -0.025751 0.365996 0.485126 7 H 0.000011 -0.000120 0.002427 -0.021733 0.363064 -0.019795 8 H 0.000008 0.000062 0.002166 -0.022228 0.362979 -0.018280 9 O -0.000358 0.003611 -0.077785 0.615052 -0.074390 0.002465 10 O -0.074390 0.615052 -0.077785 0.003611 -0.000358 0.000014 11 H 0.365996 -0.025751 0.003478 -0.000028 0.000006 0.000000 12 H 0.363064 -0.021733 0.002427 -0.000120 0.000011 0.000000 13 H 0.362979 -0.022228 0.002166 0.000062 0.000008 0.000000 7 8 9 10 11 12 1 C 0.000011 0.000008 -0.000358 -0.074390 0.365996 0.363064 2 C -0.000120 0.000062 0.003611 0.615052 -0.025751 -0.021733 3 O 0.002427 0.002166 -0.077785 -0.077785 0.003478 0.002427 4 C -0.021733 -0.022228 0.615052 0.003611 -0.000028 -0.000120 5 C 0.363064 0.362979 -0.074390 -0.000358 0.000006 0.000011 6 H -0.019795 -0.018280 0.002465 0.000014 0.000000 0.000000 7 H 0.494516 -0.022475 0.001268 0.000002 0.000000 0.000003 8 H -0.022475 0.490626 0.000887 0.000060 0.000000 -0.000001 9 O 0.001268 0.000887 7.941451 -0.005332 0.000014 0.000002 10 O 0.000002 0.000060 -0.005332 7.941451 0.002465 0.001268 11 H 0.000000 0.000000 0.000014 0.002465 0.485126 -0.019795 12 H 0.000003 -0.000001 0.000002 0.001268 -0.019795 0.494516 13 H -0.000001 0.000000 0.000060 0.000887 -0.018280 -0.022475 13 1 C 0.362979 2 C -0.022228 3 O 0.002166 4 C 0.000062 5 C 0.000008 6 H 0.000000 7 H -0.000001 8 H 0.000000 9 O 0.000060 10 O 0.000887 11 H -0.018280 12 H -0.022475 13 H 0.490626 Mulliken charges: 1 1 C -0.562278 2 C 0.610503 3 O -0.514160 4 C 0.610503 5 C -0.562278 6 H 0.206770 7 H 0.202833 8 H 0.206197 9 O -0.406945 10 O -0.406945 11 H 0.206770 12 H 0.202833 13 H 0.206197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053522 2 C 0.610503 3 O -0.514160 4 C 0.610503 5 C 0.053522 9 O -0.406945 10 O -0.406945 APT charges: 1 1 C -0.116182 2 C 1.238222 3 O -1.147590 4 C 1.238222 5 C -0.116182 6 H 0.028893 7 H 0.042588 8 H 0.039706 9 O -0.659432 10 O -0.659432 11 H 0.028893 12 H 0.042588 13 H 0.039706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004995 2 C 1.238222 3 O -1.147590 4 C 1.238222 5 C -0.004995 9 O -0.659432 10 O -0.659432 Electronic spatial extent (au): = 809.7625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.8920 Tot= 3.8920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2977 YY= -32.9984 ZZ= -44.6716 XY= 2.1997 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9751 YY= 6.3241 ZZ= -5.3490 XY= 2.1997 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.6253 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7322 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1839 XYZ= -4.1052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.0218 YYYY= -670.5954 ZZZZ= -211.7018 XXXY= 41.5668 XXXZ= 0.0000 YYYX= 34.8874 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -134.0670 XXZZ= -51.1843 YYZZ= -159.6916 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.3189 N-N= 3.029653370439D+02 E-N=-1.498944059362D+03 KE= 3.784899923082D+02 Symmetry A KE= 2.188005407704D+02 Symmetry B KE= 1.596894515377D+02 Exact polarizability: 37.144 -2.462 56.445 0.000 0.000 49.776 Approx polarizability: 45.907 -2.506 53.293 0.000 0.000 67.314 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -18.7167 -4.7636 -0.0010 -0.0008 -0.0002 7.8450 Low frequencies --- 49.4334 83.0528 117.3451 Diagonal vibrational polarizability: 9.6019427 25.8255595 23.0621561 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B B Frequencies -- 49.3206 82.8102 117.0546 Red. masses -- 3.3362 4.8865 1.0646 Frc consts -- 0.0048 0.0197 0.0086 IR Inten -- 1.6667 1.8645 0.1448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.11 -0.22 0.06 0.04 -0.01 0.00 0.00 2 6 0.04 0.02 -0.02 0.06 0.00 0.03 -0.01 0.00 0.00 3 8 0.00 0.00 -0.04 0.38 0.07 0.00 -0.02 0.00 0.00 4 6 -0.04 -0.02 -0.02 0.06 0.00 -0.03 -0.01 0.00 0.00 5 6 0.14 0.02 0.11 -0.22 0.06 -0.04 -0.01 0.00 0.00 6 1 -0.03 -0.01 0.06 -0.38 -0.01 -0.02 -0.35 -0.03 -0.17 7 1 0.42 0.04 -0.04 -0.25 -0.04 -0.01 0.33 -0.18 -0.16 8 1 0.20 0.07 0.43 -0.24 0.28 -0.10 0.04 0.21 0.36 9 8 -0.19 -0.08 -0.08 -0.02 -0.10 -0.06 0.03 0.00 0.02 10 8 0.19 0.08 -0.08 -0.02 -0.10 0.06 0.03 0.00 -0.02 11 1 0.03 0.01 0.06 -0.38 -0.01 0.02 -0.35 -0.03 0.17 12 1 -0.42 -0.04 -0.04 -0.25 -0.04 0.01 0.33 -0.18 0.16 13 1 -0.20 -0.07 0.43 -0.24 0.28 0.10 0.04 0.21 -0.36 4 5 6 A A A Frequencies -- 119.2568 198.2545 343.2801 Red. masses -- 1.1439 5.8545 3.4313 Frc consts -- 0.0096 0.1356 0.2382 IR Inten -- 0.0236 1.0210 1.1387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 -0.11 0.15 0.05 -0.21 0.08 2 6 0.00 0.01 0.00 -0.06 0.06 -0.06 -0.02 -0.08 -0.04 3 8 0.00 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 0.01 4 6 0.00 -0.01 0.00 0.06 -0.06 -0.06 0.02 0.08 -0.04 5 6 0.02 0.01 0.03 -0.04 0.11 0.15 -0.05 0.21 0.08 6 1 0.36 0.03 0.20 -0.13 -0.03 0.34 -0.13 0.06 0.29 7 1 -0.32 0.20 0.18 -0.01 0.27 0.12 -0.07 0.37 0.07 8 1 -0.04 -0.22 -0.32 -0.04 0.26 0.19 -0.06 0.38 0.07 9 8 -0.05 -0.03 -0.02 0.21 -0.24 0.00 -0.02 0.18 -0.06 10 8 0.05 0.03 -0.02 -0.21 0.24 0.00 0.02 -0.18 -0.06 11 1 -0.36 -0.03 0.20 0.13 0.03 0.34 0.13 -0.06 0.29 12 1 0.32 -0.20 0.18 0.01 -0.27 0.12 0.07 -0.37 0.07 13 1 0.04 0.22 -0.32 0.04 -0.26 0.19 0.06 -0.38 0.07 7 8 9 B B A Frequencies -- 421.3576 536.0442 561.3817 Red. masses -- 3.2943 4.8302 2.7198 Frc consts -- 0.3446 0.8177 0.5050 IR Inten -- 0.0737 26.2156 0.0197 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 0.05 0.05 0.11 0.15 0.01 0.02 0.02 2 6 0.00 0.06 -0.17 -0.12 0.11 0.06 0.24 0.02 -0.08 3 8 0.11 0.13 0.00 -0.06 0.15 0.00 0.00 0.00 -0.04 4 6 0.00 0.06 0.17 -0.12 0.11 -0.06 -0.24 -0.02 -0.08 5 6 0.02 -0.13 -0.05 0.05 0.11 -0.15 -0.01 -0.02 0.02 6 1 0.07 0.07 -0.36 0.24 0.27 -0.32 0.24 0.02 0.10 7 1 0.01 -0.44 -0.01 0.16 0.09 -0.20 0.18 0.30 -0.12 8 1 0.02 -0.27 -0.10 0.09 -0.20 -0.03 0.05 -0.38 0.28 9 8 -0.08 0.03 0.14 0.05 -0.25 0.01 0.06 0.06 0.05 10 8 -0.08 0.03 -0.14 0.05 -0.25 -0.01 -0.06 -0.06 0.05 11 1 0.07 0.07 0.36 0.24 0.27 0.32 -0.24 -0.02 0.10 12 1 0.01 -0.44 0.01 0.16 0.09 0.20 -0.18 -0.30 -0.12 13 1 0.02 -0.27 0.10 0.09 -0.20 0.03 -0.05 0.38 0.28 10 11 12 B A A Frequencies -- 600.0210 690.1333 853.6348 Red. masses -- 2.9489 4.1279 3.9446 Frc consts -- 0.6255 1.1584 1.6936 IR Inten -- 24.8959 0.7265 16.1092 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.03 0.04 0.23 0.16 0.01 0.05 -0.05 2 6 0.20 0.05 -0.07 -0.07 0.12 -0.03 -0.01 0.07 -0.09 3 8 -0.17 -0.02 0.00 0.00 0.00 -0.11 0.00 0.00 0.37 4 6 0.20 0.05 0.07 0.07 -0.12 -0.03 0.01 -0.07 -0.09 5 6 0.03 0.05 -0.03 -0.04 -0.23 0.16 -0.01 -0.05 -0.05 6 1 -0.20 0.04 -0.15 -0.17 -0.38 0.32 -0.03 -0.29 0.35 7 1 -0.17 -0.29 0.10 -0.10 -0.19 0.18 0.04 0.39 -0.12 8 1 -0.04 0.38 -0.29 -0.06 -0.04 0.10 0.02 0.11 0.12 9 8 -0.06 -0.07 -0.04 0.01 0.14 -0.07 0.05 -0.06 -0.10 10 8 -0.06 -0.07 0.04 -0.01 -0.14 -0.07 -0.05 0.06 -0.10 11 1 -0.20 0.04 0.15 0.17 0.38 0.32 0.03 0.29 0.35 12 1 -0.17 -0.29 -0.10 0.10 0.19 0.18 -0.04 -0.39 -0.12 13 1 -0.04 0.38 0.29 0.06 0.04 0.10 -0.02 -0.11 0.12 13 14 15 B B A Frequencies -- 939.8933 1041.0127 1042.6986 Red. masses -- 4.7899 1.8698 1.9311 Frc consts -- 2.4931 1.1939 1.2370 IR Inten -- 18.9451 161.2917 1.7887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.17 -0.16 0.07 -0.07 0.08 -0.08 0.02 -0.10 2 6 0.04 0.10 0.11 -0.02 -0.05 0.01 0.04 0.08 0.04 3 8 -0.09 0.27 0.00 -0.02 0.16 0.00 0.00 0.00 -0.08 4 6 0.04 0.10 -0.11 -0.02 -0.05 -0.01 -0.04 -0.08 0.04 5 6 -0.05 -0.17 0.16 0.07 -0.07 -0.08 0.08 -0.02 -0.10 6 1 -0.06 -0.13 0.05 -0.16 -0.35 0.29 -0.14 -0.28 0.23 7 1 -0.06 -0.42 0.20 -0.10 0.24 -0.02 -0.09 0.30 -0.05 8 1 -0.05 -0.31 0.10 0.04 0.39 -0.09 0.05 0.44 -0.13 9 8 0.06 -0.02 -0.15 -0.01 -0.01 0.03 -0.03 0.01 0.09 10 8 0.06 -0.02 0.15 -0.01 -0.01 -0.03 0.03 -0.01 0.09 11 1 -0.06 -0.13 -0.05 -0.16 -0.35 -0.29 0.14 0.28 0.23 12 1 -0.06 -0.42 -0.20 -0.10 0.24 0.02 0.09 -0.30 -0.05 13 1 -0.05 -0.31 -0.10 0.04 0.39 0.09 -0.05 -0.44 -0.13 16 17 18 B A B Frequencies -- 1077.3197 1086.6224 1211.7826 Red. masses -- 1.7874 1.8973 3.9341 Frc consts -- 1.2222 1.3199 3.4037 IR Inten -- 14.1310 2.5613 885.4220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.06 0.10 0.01 -0.07 0.03 -0.09 0.03 2 6 0.12 0.02 -0.05 -0.13 0.00 0.07 -0.05 0.30 -0.03 3 8 -0.04 0.03 0.00 0.00 0.00 -0.06 0.05 -0.20 0.00 4 6 0.12 0.02 0.05 0.13 0.00 0.07 -0.05 0.30 0.03 5 6 -0.09 -0.03 -0.06 -0.10 -0.01 -0.07 0.03 -0.09 -0.03 6 1 0.19 -0.06 0.18 0.22 -0.01 0.13 -0.15 -0.38 0.37 7 1 0.19 0.36 -0.24 0.20 0.36 -0.25 -0.18 0.04 0.08 8 1 0.00 -0.24 0.33 -0.01 -0.25 0.32 0.05 0.09 0.16 9 8 -0.03 -0.01 -0.01 -0.04 0.00 0.02 0.01 -0.04 0.00 10 8 -0.03 -0.01 0.01 0.04 0.00 0.02 0.01 -0.04 0.00 11 1 0.19 -0.06 -0.18 -0.22 0.01 0.13 -0.15 -0.38 -0.37 12 1 0.19 0.36 0.24 -0.20 -0.36 -0.25 -0.18 0.04 -0.08 13 1 0.00 -0.24 -0.33 0.01 0.25 0.32 0.05 0.09 -0.16 19 20 21 A B A Frequencies -- 1276.7185 1424.4307 1430.3892 Red. masses -- 3.2144 1.3397 1.4445 Frc consts -- 3.0870 1.6015 1.7413 IR Inten -- 2.8653 103.3956 9.2428 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.03 0.02 0.09 0.06 0.02 0.10 0.06 2 6 -0.02 0.30 0.00 0.01 -0.04 0.01 0.01 -0.06 0.00 3 8 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.00 4 6 0.02 -0.30 0.00 0.01 -0.04 -0.01 -0.01 0.06 0.00 5 6 -0.02 0.09 0.03 0.02 0.09 -0.06 -0.02 -0.10 0.06 6 1 0.13 0.37 -0.38 -0.14 -0.17 0.30 0.14 0.16 -0.30 7 1 0.20 0.05 -0.09 -0.18 -0.36 0.10 0.17 0.37 -0.09 8 1 -0.05 0.03 -0.23 0.09 -0.33 0.23 -0.09 0.34 -0.21 9 8 0.00 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 10 8 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 11 1 -0.13 -0.37 -0.38 -0.14 -0.17 -0.30 -0.14 -0.16 -0.30 12 1 -0.20 -0.05 -0.09 -0.18 -0.36 -0.10 -0.17 -0.37 -0.09 13 1 0.05 -0.03 -0.23 0.09 -0.33 -0.23 0.09 -0.34 -0.21 22 23 24 B A B Frequencies -- 1498.1430 1499.0947 1502.5152 Red. masses -- 1.0443 1.0459 1.0452 Frc consts -- 1.3810 1.3848 1.3903 IR Inten -- 6.6115 18.4666 12.6699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.01 -0.02 0.02 -0.03 -0.01 0.02 2 6 0.00 0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 5 6 -0.02 0.02 0.02 -0.01 0.02 0.02 -0.03 -0.01 -0.02 6 1 -0.02 -0.13 0.27 -0.10 -0.14 0.24 0.47 0.07 0.17 7 1 0.41 -0.16 -0.19 0.40 -0.10 -0.19 0.02 -0.31 0.00 8 1 -0.08 -0.08 -0.40 -0.08 -0.13 -0.42 -0.01 0.35 0.15 9 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 -0.02 -0.13 -0.27 0.10 0.14 0.24 0.47 0.07 -0.17 12 1 0.41 -0.16 0.19 -0.40 0.10 -0.19 0.02 -0.31 0.00 13 1 -0.08 -0.08 0.40 0.08 0.13 -0.42 -0.01 0.35 -0.15 25 26 27 A B A Frequencies -- 1502.9455 1914.6697 1987.7798 Red. masses -- 1.0456 12.2970 12.0458 Frc consts -- 1.3915 26.5605 28.0429 IR Inten -- 4.1605 101.0598 357.6179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.02 -0.04 -0.04 -0.02 -0.02 -0.04 2 6 -0.02 0.00 0.01 0.22 0.07 0.51 0.21 0.03 0.53 3 8 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 -0.05 4 6 0.02 0.00 0.01 0.22 0.07 -0.51 -0.21 -0.03 0.53 5 6 0.03 0.00 0.02 -0.02 -0.04 0.04 0.02 0.02 -0.04 6 1 -0.46 -0.05 -0.22 0.05 0.05 -0.12 -0.06 -0.08 0.13 7 1 -0.09 0.33 0.04 -0.07 -0.03 0.06 0.06 0.05 -0.06 8 1 0.02 -0.33 -0.08 0.00 -0.03 0.09 0.00 0.03 -0.08 9 8 0.00 0.00 0.00 -0.15 -0.01 0.35 0.14 0.00 -0.33 10 8 0.00 0.00 0.00 -0.15 -0.01 -0.35 -0.14 0.00 -0.33 11 1 0.46 0.05 -0.22 0.05 0.05 0.12 0.06 0.08 0.13 12 1 0.09 -0.33 0.04 -0.07 -0.03 -0.06 -0.06 -0.05 -0.06 13 1 -0.02 0.33 -0.08 0.00 -0.03 -0.09 0.00 -0.03 -0.08 28 29 30 B A A Frequencies -- 3100.6827 3100.8267 3175.1834 Red. masses -- 1.0365 1.0365 1.1006 Frc consts -- 5.8713 5.8720 6.5377 IR Inten -- 0.1297 0.2866 0.7796 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.01 0.02 0.03 0.06 0.00 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 -0.03 -0.01 -0.02 0.03 -0.06 0.00 -0.03 6 1 0.10 -0.26 -0.15 -0.10 0.26 0.15 0.01 -0.05 -0.03 7 1 0.20 0.04 0.36 -0.20 -0.04 -0.36 0.23 0.05 0.45 8 1 -0.47 -0.02 0.08 0.47 0.02 -0.08 0.47 0.02 -0.09 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.10 -0.26 0.15 0.10 -0.26 0.15 -0.01 0.05 -0.03 12 1 0.20 0.04 -0.36 0.20 0.04 -0.36 -0.23 -0.05 0.45 13 1 -0.47 -0.02 -0.08 -0.47 -0.02 -0.08 -0.47 -0.02 -0.09 31 32 33 B B A Frequencies -- 3175.2002 3220.3953 3220.4897 Red. masses -- 1.1006 1.1051 1.1051 Frc consts -- 6.5376 6.7528 6.7528 IR Inten -- 2.1219 4.7720 0.6320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.03 0.02 -0.05 0.04 -0.02 0.04 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.00 -0.03 0.02 -0.05 -0.04 0.02 -0.04 -0.04 6 1 0.01 -0.05 -0.03 -0.19 0.53 0.29 -0.19 0.53 0.29 7 1 0.23 0.05 0.45 0.12 0.02 0.22 0.12 0.02 0.22 8 1 0.47 0.02 -0.09 -0.18 -0.01 0.03 -0.18 -0.01 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.05 0.03 -0.19 0.53 -0.29 0.19 -0.53 0.29 12 1 0.23 0.05 -0.45 0.12 0.02 -0.22 -0.12 -0.02 0.22 13 1 0.47 0.02 0.09 -0.18 -0.01 -0.03 0.18 0.01 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 102.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 326.363802 988.086167 1187.470208 X -0.149886 0.000000 0.988703 Y 0.988703 0.000000 0.149886 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26539 0.08766 0.07294 Rotational constants (GHZ): 5.52984 1.82650 1.51982 Zero-point vibrational energy 263186.5 (Joules/Mol) 62.90308 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.96 119.15 168.42 171.58 285.24 (Kelvin) 493.90 606.24 771.25 807.70 863.30 992.95 1228.19 1352.30 1497.78 1500.21 1550.02 1563.41 1743.48 1836.91 2049.44 2058.01 2155.49 2156.86 2161.78 2162.40 2754.78 2859.97 4461.19 4461.39 4568.37 4568.40 4633.42 4633.56 Zero-point correction= 0.100242 (Hartree/Particle) Thermal correction to Energy= 0.108249 Thermal correction to Enthalpy= 0.109193 Thermal correction to Gibbs Free Energy= 0.067574 Sum of electronic and zero-point Energies= -381.466394 Sum of electronic and thermal Energies= -381.458388 Sum of electronic and thermal Enthalpies= -381.457443 Sum of electronic and thermal Free Energies= -381.499063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.927 25.940 87.596 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.778 Rotational 0.889 2.981 26.062 Vibrational 66.150 19.979 21.755 Vibration 1 0.595 1.978 4.844 Vibration 2 0.600 1.961 3.823 Vibration 3 0.608 1.935 3.148 Vibration 4 0.609 1.933 3.112 Vibration 5 0.637 1.842 2.149 Vibration 6 0.722 1.589 1.197 Vibration 7 0.784 1.424 0.887 Vibration 8 0.891 1.170 0.574 Vibration 9 0.917 1.115 0.521 Vibration 10 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.828620D-31 -31.081645 -71.568131 Total V=0 0.106310D+16 15.026576 34.599970 Vib (Bot) 0.184681D-43 -43.733579 -100.700286 Vib (Bot) 1 0.419169D+01 0.622389 1.433104 Vib (Bot) 2 0.248584D+01 0.395472 0.910609 Vib (Bot) 3 0.174701D+01 0.242295 0.557904 Vib (Bot) 4 0.171389D+01 0.233982 0.538763 Vib (Bot) 5 0.100642D+01 0.002781 0.006402 Vib (Bot) 6 0.539789D+00 -0.267776 -0.616577 Vib (Bot) 7 0.416290D+00 -0.380604 -0.876372 Vib (Bot) 8 0.296668D+00 -0.527730 -1.215142 Vib (Bot) 9 0.276484D+00 -0.558329 -1.285601 Vib (Bot) 10 0.248852D+00 -0.604058 -1.390896 Vib (V=0) 0.236942D+03 2.374642 5.467815 Vib (V=0) 1 0.472141D+01 0.674072 1.552107 Vib (V=0) 2 0.303562D+01 0.482248 1.110416 Vib (V=0) 3 0.231715D+01 0.364954 0.840338 Vib (V=0) 4 0.228533D+01 0.358949 0.826511 Vib (V=0) 5 0.162378D+01 0.210528 0.484758 Vib (V=0) 6 0.123578D+01 0.091941 0.211702 Vib (V=0) 7 0.115061D+01 0.060929 0.140295 Vib (V=0) 8 0.108139D+01 0.033981 0.078245 Vib (V=0) 9 0.107135D+01 0.029932 0.068922 Vib (V=0) 10 0.105850D+01 0.024693 0.056857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405096D+08 7.607558 17.517049 Rotational 0.110758D+06 5.044376 11.615105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004576 0.000003911 0.000003239 2 6 -0.000041181 0.000006434 0.000005572 3 8 0.000019125 0.000009364 -0.000014969 4 6 -0.000004591 -0.000028845 0.000030252 5 6 -0.000000305 -0.000001820 -0.000006583 6 1 0.000003808 0.000005361 0.000003215 7 1 -0.000002873 0.000006246 0.000000900 8 1 -0.000003679 0.000002619 0.000004689 9 8 0.000005316 0.000020496 -0.000010274 10 8 0.000019941 -0.000008130 -0.000009494 11 1 0.000000421 -0.000003291 -0.000006525 12 1 0.000002312 -0.000006520 -0.000000461 13 1 -0.000002872 -0.000005826 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041181 RMS 0.000012093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021403 RMS 0.000007141 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00077 0.00097 0.00431 0.00913 0.04510 Eigenvalues --- 0.04599 0.05678 0.05706 0.05716 0.05722 Eigenvalues --- 0.12822 0.12943 0.13034 0.13242 0.14254 Eigenvalues --- 0.14319 0.18075 0.21455 0.23255 0.24676 Eigenvalues --- 0.27921 0.32918 0.34741 0.35034 0.35054 Eigenvalues --- 0.35525 0.35603 0.36227 0.36511 0.37270 Eigenvalues --- 0.47194 0.99574 1.01353 Angle between quadratic step and forces= 75.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00362779 RMS(Int)= 0.00000847 Iteration 2 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.14D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83981 0.00000 0.00000 -0.00002 -0.00002 2.83979 R2 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R3 2.06501 0.00000 0.00000 -0.00006 -0.00006 2.06495 R4 2.06638 0.00000 0.00000 0.00005 0.00005 2.06643 R5 2.61922 0.00002 0.00000 0.00007 0.00007 2.61929 R6 2.25311 -0.00002 0.00000 -0.00002 -0.00002 2.25308 R7 2.61922 0.00002 0.00000 0.00007 0.00007 2.61929 R8 2.83981 0.00000 0.00000 -0.00002 -0.00002 2.83979 R9 2.25311 -0.00002 0.00000 -0.00002 -0.00002 2.25308 R10 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R11 2.06501 0.00000 0.00000 -0.00006 -0.00006 2.06495 R12 2.06638 0.00000 0.00000 0.00005 0.00005 2.06643 A1 1.90778 0.00001 0.00000 0.00011 0.00011 1.90789 A2 1.91895 0.00000 0.00000 0.00027 0.00027 1.91923 A3 1.90757 0.00000 0.00000 -0.00035 -0.00035 1.90723 A4 1.92846 0.00000 0.00000 0.00021 0.00021 1.92867 A5 1.92222 0.00000 0.00000 -0.00030 -0.00030 1.92192 A6 1.87863 0.00000 0.00000 0.00004 0.00004 1.87867 A7 1.91538 0.00000 0.00000 0.00005 0.00005 1.91543 A8 2.21468 0.00001 0.00000 0.00008 0.00008 2.21477 A9 2.15233 0.00000 0.00000 -0.00012 -0.00012 2.15221 A10 2.09770 -0.00001 0.00000 -0.00022 -0.00022 2.09748 A11 1.91538 0.00000 0.00000 0.00005 0.00005 1.91543 A12 2.15233 0.00000 0.00000 -0.00012 -0.00012 2.15221 A13 2.21468 0.00001 0.00000 0.00008 0.00008 2.21477 A14 1.90778 0.00001 0.00000 0.00011 0.00011 1.90789 A15 1.91895 0.00000 0.00000 0.00027 0.00027 1.91923 A16 1.90757 0.00000 0.00000 -0.00035 -0.00035 1.90723 A17 1.92846 0.00000 0.00000 0.00021 0.00021 1.92867 A18 1.92222 0.00000 0.00000 -0.00030 -0.00030 1.92192 A19 1.87863 0.00000 0.00000 0.00004 0.00004 1.87867 D1 -3.03892 0.00000 0.00000 0.00379 0.00379 -3.03513 D2 0.06057 0.00000 0.00000 0.00421 0.00421 0.06478 D3 -0.91918 0.00000 0.00000 0.00430 0.00430 -0.91489 D4 2.18031 0.00001 0.00000 0.00472 0.00472 2.18503 D5 1.13931 0.00000 0.00000 0.00430 0.00430 1.14361 D6 -2.04439 0.00000 0.00000 0.00472 0.00472 -2.03967 D7 -2.72264 0.00000 0.00000 0.00135 0.00135 -2.72129 D8 0.45925 0.00000 0.00000 0.00094 0.00094 0.46019 D9 -2.72264 0.00000 0.00000 0.00135 0.00135 -2.72129 D10 0.45925 0.00000 0.00000 0.00094 0.00094 0.46019 D11 -3.03892 0.00000 0.00000 0.00379 0.00379 -3.03513 D12 -0.91918 0.00000 0.00000 0.00430 0.00430 -0.91489 D13 1.13931 0.00000 0.00000 0.00430 0.00430 1.14361 D14 0.06057 0.00000 0.00000 0.00421 0.00421 0.06478 D15 2.18031 0.00001 0.00000 0.00472 0.00472 2.18503 D16 -2.04439 0.00000 0.00000 0.00472 0.00472 -2.03967 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 1 11:26:50 2018.