Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127000/Gau-76701.inp" -scrdir="/scratch/webmo-1704971/127000/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 76702. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; -------------------------- C6H10O2 2,5-hexanedione C2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 4 A11 5 D10 0 H 3 B13 4 A12 5 D11 0 O 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.51563 B2 1.51873 B3 1.52017 B4 1.51873 B5 1.51563 B6 1.09307 B7 1.10147 B8 1.10385 B9 1.21378 B10 1.09369 B11 1.09655 B12 1.09655 B13 1.09369 B14 1.21378 B15 1.09307 B16 1.10147 B17 1.10385 A1 116.19741 A2 113.75159 A3 113.75159 A4 116.19741 A5 109.64563 A6 110.5739 A7 109.95951 A8 122.11756 A9 110.5723 A10 110.89864 A11 110.89864 A12 110.5723 A13 121.68498 A14 109.64563 A15 110.5739 A16 109.95951 D1 -177.45052 D2 -177.72301 D3 -177.45052 D4 -175.73686 D5 -54.12253 D6 63.62565 D7 2.62777 D8 -55.65483 D9 59.53848 D10 59.53848 D11 -55.65483 D12 179.92208 D13 -175.73686 D14 -54.12253 D15 63.62565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5156 estimate D2E/DX2 ! ! R2 R(1,16) 1.0931 estimate D2E/DX2 ! ! R3 R(1,17) 1.1015 estimate D2E/DX2 ! ! R4 R(1,18) 1.1038 estimate D2E/DX2 ! ! R5 R(2,3) 1.5187 estimate D2E/DX2 ! ! R6 R(2,15) 1.2138 estimate D2E/DX2 ! ! R7 R(3,4) 1.5202 estimate D2E/DX2 ! ! R8 R(3,13) 1.0965 estimate D2E/DX2 ! ! R9 R(3,14) 1.0937 estimate D2E/DX2 ! ! R10 R(4,5) 1.5187 estimate D2E/DX2 ! ! R11 R(4,11) 1.0937 estimate D2E/DX2 ! ! R12 R(4,12) 1.0965 estimate D2E/DX2 ! ! R13 R(5,6) 1.5156 estimate D2E/DX2 ! ! R14 R(5,10) 1.2138 estimate D2E/DX2 ! ! R15 R(6,7) 1.0931 estimate D2E/DX2 ! ! R16 R(6,8) 1.1015 estimate D2E/DX2 ! ! R17 R(6,9) 1.1038 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.6456 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.5739 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.9595 estimate D2E/DX2 ! ! A4 A(16,1,17) 110.1239 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.6545 estimate D2E/DX2 ! ! A6 A(17,1,18) 106.8431 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.1974 estimate D2E/DX2 ! ! A8 A(1,2,15) 121.685 estimate D2E/DX2 ! ! A9 A(3,2,15) 122.1176 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.7516 estimate D2E/DX2 ! ! A11 A(2,3,13) 108.5879 estimate D2E/DX2 ! ! A12 A(2,3,14) 108.2666 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.8986 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.5723 estimate D2E/DX2 ! ! A15 A(13,3,14) 104.2979 estimate D2E/DX2 ! ! A16 A(3,4,5) 113.7516 estimate D2E/DX2 ! ! A17 A(3,4,11) 110.5723 estimate D2E/DX2 ! ! A18 A(3,4,12) 110.8986 estimate D2E/DX2 ! ! A19 A(5,4,11) 108.2666 estimate D2E/DX2 ! ! A20 A(5,4,12) 108.5879 estimate D2E/DX2 ! ! A21 A(11,4,12) 104.2979 estimate D2E/DX2 ! ! A22 A(4,5,6) 116.1974 estimate D2E/DX2 ! ! A23 A(4,5,10) 122.1176 estimate D2E/DX2 ! ! A24 A(6,5,10) 121.685 estimate D2E/DX2 ! ! A25 A(5,6,7) 109.6456 estimate D2E/DX2 ! ! A26 A(5,6,8) 110.5739 estimate D2E/DX2 ! ! A27 A(5,6,9) 109.9595 estimate D2E/DX2 ! ! A28 A(7,6,8) 110.1239 estimate D2E/DX2 ! ! A29 A(7,6,9) 109.6545 estimate D2E/DX2 ! ! A30 A(8,6,9) 106.8431 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -175.7369 estimate D2E/DX2 ! ! D2 D(16,1,2,15) 4.1852 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -54.1225 estimate D2E/DX2 ! ! D4 D(17,1,2,15) 125.7995 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 63.6256 estimate D2E/DX2 ! ! D6 D(18,1,2,15) -116.4523 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -177.4505 estimate D2E/DX2 ! ! D8 D(1,2,3,13) -53.4526 estimate D2E/DX2 ! ! D9 D(1,2,3,14) 59.2151 estimate D2E/DX2 ! ! D10 D(15,2,3,4) 2.6278 estimate D2E/DX2 ! ! D11 D(15,2,3,13) 126.6256 estimate D2E/DX2 ! ! D12 D(15,2,3,14) -120.7066 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -177.723 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -55.6548 estimate D2E/DX2 ! ! D15 D(2,3,4,12) 59.5385 estimate D2E/DX2 ! ! D16 D(13,3,4,5) 59.5385 estimate D2E/DX2 ! ! D17 D(13,3,4,11) -178.3933 estimate D2E/DX2 ! ! D18 D(13,3,4,12) -63.2 estimate D2E/DX2 ! ! D19 D(14,3,4,5) -55.6548 estimate D2E/DX2 ! ! D20 D(14,3,4,11) 66.4134 estimate D2E/DX2 ! ! D21 D(14,3,4,12) -178.3933 estimate D2E/DX2 ! ! D22 D(3,4,5,6) -177.4505 estimate D2E/DX2 ! ! D23 D(3,4,5,10) 2.6278 estimate D2E/DX2 ! ! D24 D(11,4,5,6) 59.2151 estimate D2E/DX2 ! ! D25 D(11,4,5,10) -120.7066 estimate D2E/DX2 ! ! D26 D(12,4,5,6) -53.4526 estimate D2E/DX2 ! ! D27 D(12,4,5,10) 126.6256 estimate D2E/DX2 ! ! D28 D(4,5,6,7) -175.7369 estimate D2E/DX2 ! ! D29 D(4,5,6,8) -54.1225 estimate D2E/DX2 ! ! D30 D(4,5,6,9) 63.6256 estimate D2E/DX2 ! ! D31 D(10,5,6,7) 4.1852 estimate D2E/DX2 ! ! D32 D(10,5,6,8) 125.7995 estimate D2E/DX2 ! ! D33 D(10,5,6,9) -116.4523 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 90 maximum allowed number of steps= 108. 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 1.515634 3 6 0 1.362720 0.000000 2.186099 4 6 0 1.298455 -0.061893 3.703648 5 6 0 2.658995 -0.006738 4.376270 6 6 0 2.663668 -0.124927 5.887282 7 1 0 3.682163 0.003407 6.262787 8 1 0 1.996519 0.627658 6.336470 9 1 0 2.278640 -1.114462 6.189031 10 8 0 3.686564 0.125804 3.743971 11 1 0 0.688550 0.756696 4.096180 12 1 0 0.780490 -0.969259 4.036538 13 1 0 1.949581 -0.834975 1.785065 14 1 0 1.904976 0.892235 1.860478 15 8 0 -1.032866 0.001405 2.153172 16 1 0 -1.026595 0.076526 -0.367492 17 1 0 0.604351 0.835569 -0.387074 18 1 0 0.460912 -0.929547 -0.376805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515634 0.000000 3 C 2.576050 1.518726 0.000000 4 C 3.925153 2.545039 1.520170 0.000000 5 C 5.120746 3.905578 2.545039 1.518726 0.000000 6 C 6.463035 5.120746 3.925153 2.576050 1.515634 7 H 7.265042 6.007811 4.690331 3.497930 2.146141 8 H 6.673147 5.255521 4.245142 2.809719 2.164189 9 H 6.688672 5.317412 4.254927 2.871548 2.158199 10 O 5.255845 4.309532 2.800544 2.395813 1.213783 11 H 4.222011 2.775952 2.162291 1.093688 2.131651 12 H 4.224011 2.811332 2.168543 1.096547 2.137906 13 H 2.772094 2.137906 1.096547 2.168543 2.811332 14 H 2.808273 2.131651 1.093688 2.162291 2.775952 15 O 2.388088 1.213783 2.395813 2.800544 4.309532 16 H 1.093071 2.146141 3.497930 4.690331 6.007811 17 H 1.101473 2.164189 2.809719 4.245142 5.255521 18 H 1.103847 2.158199 2.871548 4.254927 5.317412 6 7 8 9 10 6 C 0.000000 7 H 1.093071 0.000000 8 H 1.101473 1.799032 0.000000 9 H 1.103847 1.795814 1.770964 0.000000 10 O 2.388088 2.521791 3.135149 3.082017 0.000000 11 H 2.808273 3.771385 2.597370 3.226398 3.083856 12 H 2.772094 3.784437 3.052630 2.626550 3.119298 13 H 4.224011 4.873880 4.780876 4.425077 2.788820 14 H 4.222011 4.829982 4.484739 4.785690 2.703520 15 O 5.255845 6.254633 5.202821 5.338482 4.981881 16 H 7.265042 8.132549 7.374691 7.438483 6.254633 17 H 6.673147 7.374691 6.869309 7.060526 5.202821 18 H 6.688672 7.438483 7.060526 6.815316 5.338482 11 12 13 14 15 11 H 0.000000 12 H 1.729430 0.000000 13 H 3.076502 2.540460 0.000000 14 H 2.548809 3.076502 1.729430 0.000000 15 O 2.703520 2.788820 3.119299 3.083856 0.000000 16 H 4.829982 4.873880 3.784437 3.771385 2.521791 17 H 4.484739 4.780876 3.052630 2.597370 3.135149 18 H 4.785690 4.425077 2.626550 3.226398 3.082017 16 17 18 16 H 0.000000 17 H 1.799032 0.000000 18 H 1.795814 1.770964 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.429704 3.202821 0.049639 2 6 0 0.370883 1.917245 -0.009546 3 6 0 -0.429704 0.626964 0.018074 4 6 0 0.429704 -0.626964 0.018074 5 6 0 -0.370883 -1.917245 -0.009546 6 6 0 0.429704 -3.202821 0.049639 7 1 0 -0.241949 -4.059070 -0.052949 8 1 0 1.191537 -3.221349 -0.745665 9 1 0 0.968957 -3.266995 1.010663 10 8 0 -1.582795 -1.923420 -0.076623 11 1 0 1.109528 -0.626940 -0.838660 12 1 0 1.093604 -0.646154 0.890590 13 1 0 -1.093604 0.646154 0.890590 14 1 0 -1.109528 0.626940 -0.838660 15 8 0 1.582795 1.923420 -0.076623 16 1 0 0.241949 4.059070 -0.052949 17 1 0 -1.191537 3.221349 -0.745665 18 1 0 -0.968957 3.266995 1.010663 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0312856 0.9122282 0.7877594 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 358.9580515470 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.48D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (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. SCF Done: E(RB3LYP) = -385.238738213 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12162 -19.12162 -10.27017 -10.27016 -10.18810 Alpha occ. eigenvalues -- -10.18785 -10.18299 -10.18299 -1.05554 -1.05416 Alpha occ. eigenvalues -- -0.81131 -0.76794 -0.74222 -0.67131 -0.54366 Alpha occ. eigenvalues -- -0.53751 -0.49554 -0.48981 -0.46554 -0.45756 Alpha occ. eigenvalues -- -0.45028 -0.43825 -0.42700 -0.40873 -0.38892 Alpha occ. eigenvalues -- -0.38231 -0.37520 -0.36274 -0.35822 -0.26474 Alpha occ. eigenvalues -- -0.26107 Alpha virt. eigenvalues -- -0.03130 -0.02933 -0.00590 0.00583 0.03052 Alpha virt. eigenvalues -- 0.03283 0.03400 0.04941 0.05005 0.05206 Alpha virt. eigenvalues -- 0.06790 0.06795 0.07380 0.07873 0.09096 Alpha virt. eigenvalues -- 0.09378 0.10780 0.10927 0.12488 0.13693 Alpha virt. eigenvalues -- 0.13765 0.14301 0.14543 0.16027 0.17055 Alpha virt. eigenvalues -- 0.17885 0.18324 0.19534 0.19703 0.20149 Alpha virt. eigenvalues -- 0.20672 0.21549 0.22880 0.23237 0.23893 Alpha virt. eigenvalues -- 0.24640 0.26334 0.26804 0.27118 0.27661 Alpha virt. eigenvalues -- 0.28678 0.29352 0.29730 0.31109 0.31359 Alpha virt. eigenvalues -- 0.34259 0.34334 0.38018 0.39184 0.39739 Alpha virt. eigenvalues -- 0.40007 0.41304 0.42769 0.43643 0.45293 Alpha virt. eigenvalues -- 0.45502 0.47906 0.50853 0.51434 0.52619 Alpha virt. eigenvalues -- 0.53949 0.54223 0.55153 0.57570 0.57874 Alpha virt. eigenvalues -- 0.57913 0.59766 0.60137 0.62128 0.63179 Alpha virt. eigenvalues -- 0.64319 0.64625 0.66447 0.66688 0.67532 Alpha virt. eigenvalues -- 0.67945 0.68154 0.71049 0.72370 0.73386 Alpha virt. eigenvalues -- 0.74232 0.74936 0.77917 0.82072 0.85305 Alpha virt. eigenvalues -- 0.88013 0.89622 0.90247 0.95098 0.95893 Alpha virt. eigenvalues -- 0.96431 0.99357 0.99832 1.02699 1.03469 Alpha virt. eigenvalues -- 1.04123 1.07585 1.09011 1.09146 1.10628 Alpha virt. eigenvalues -- 1.10858 1.10916 1.13770 1.19995 1.21466 Alpha virt. eigenvalues -- 1.21628 1.23692 1.24015 1.25822 1.27186 Alpha virt. eigenvalues -- 1.28220 1.28500 1.29004 1.30420 1.34117 Alpha virt. eigenvalues -- 1.39751 1.40930 1.43704 1.44915 1.48686 Alpha virt. eigenvalues -- 1.52679 1.58155 1.61366 1.61375 1.62112 Alpha virt. eigenvalues -- 1.65985 1.67501 1.69156 1.72617 1.77119 Alpha virt. eigenvalues -- 1.79709 1.80177 1.83007 1.88047 1.89903 Alpha virt. eigenvalues -- 1.91957 1.93036 1.94476 1.94615 2.04846 Alpha virt. eigenvalues -- 2.06436 2.09777 2.15855 2.17780 2.17934 Alpha virt. eigenvalues -- 2.23198 2.24811 2.27414 2.28218 2.28746 Alpha virt. eigenvalues -- 2.31620 2.31691 2.33417 2.34339 2.34655 Alpha virt. eigenvalues -- 2.41091 2.42946 2.43339 2.49056 2.51676 Alpha virt. eigenvalues -- 2.52280 2.58092 2.59808 2.61856 2.64722 Alpha virt. eigenvalues -- 2.66493 2.66967 2.68006 2.80726 2.81383 Alpha virt. eigenvalues -- 2.84051 2.87236 2.87479 2.91012 2.92745 Alpha virt. eigenvalues -- 2.94888 2.99556 3.13476 3.15818 3.16126 Alpha virt. eigenvalues -- 3.20372 3.22048 3.26502 3.26765 3.28694 Alpha virt. eigenvalues -- 3.32144 3.32518 3.38645 3.40490 3.41887 Alpha virt. eigenvalues -- 3.42399 3.44227 3.47821 3.49042 3.50855 Alpha virt. eigenvalues -- 3.53058 3.53919 3.55091 3.56277 3.59009 Alpha virt. eigenvalues -- 3.59996 3.63024 3.66224 3.68772 3.75668 Alpha virt. eigenvalues -- 3.77524 3.80582 3.85265 3.89852 4.01562 Alpha virt. eigenvalues -- 4.15657 4.16839 4.21855 4.22554 4.23008 Alpha virt. eigenvalues -- 4.23496 4.25395 4.26072 4.42094 4.52574 Alpha virt. eigenvalues -- 4.62476 5.06739 5.09005 5.31064 5.37188 Alpha virt. eigenvalues -- 5.97376 5.99560 6.81166 6.82558 6.86353 Alpha virt. eigenvalues -- 6.86625 7.04511 7.07624 7.21808 7.22446 Alpha virt. eigenvalues -- 7.24868 7.25387 23.89745 23.90279 23.92531 Alpha virt. eigenvalues -- 24.01446 24.05085 24.14698 49.99708 49.99902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.683145 -0.086212 0.014737 -0.189321 0.009282 0.005455 2 C -0.086212 5.285027 -0.172951 0.369967 -0.114322 0.009282 3 C 0.014737 -0.172951 6.167337 -0.681348 0.369967 -0.189321 4 C -0.189321 0.369967 -0.681348 6.167337 -0.172951 0.014737 5 C 0.009282 -0.114322 0.369967 -0.172951 5.285027 -0.086212 6 C 0.005455 0.009282 -0.189321 0.014737 -0.086212 5.683145 7 H 0.000023 0.000311 -0.000217 0.008874 -0.078172 0.446818 8 H -0.000099 -0.000292 0.005549 -0.004062 -0.011553 0.370406 9 H 0.000094 0.000228 0.004627 -0.002344 -0.011097 0.368954 10 O 0.001884 0.025484 -0.113919 0.021460 0.365393 -0.050537 11 H 0.003025 0.009036 -0.074102 0.442321 -0.041319 -0.003615 12 H 0.000937 0.007909 -0.099455 0.479783 -0.071792 0.017944 13 H 0.017944 -0.071792 0.479783 -0.099455 0.007909 0.000937 14 H -0.003615 -0.041319 0.442321 -0.074102 0.009036 0.003025 15 O -0.050537 0.365393 0.021460 -0.113919 0.025484 0.001884 16 H 0.446818 -0.078172 0.008874 -0.000217 0.000311 0.000023 17 H 0.370406 -0.011553 -0.004062 0.005549 -0.000292 -0.000099 18 H 0.368954 -0.011097 -0.002344 0.004627 0.000228 0.000094 7 8 9 10 11 12 1 C 0.000023 -0.000099 0.000094 0.001884 0.003025 0.000937 2 C 0.000311 -0.000292 0.000228 0.025484 0.009036 0.007909 3 C -0.000217 0.005549 0.004627 -0.113919 -0.074102 -0.099455 4 C 0.008874 -0.004062 -0.002344 0.021460 0.442321 0.479783 5 C -0.078172 -0.011553 -0.011097 0.365393 -0.041319 -0.071792 6 C 0.446818 0.370406 0.368954 -0.050537 -0.003615 0.017944 7 H 0.515427 -0.023611 -0.022534 0.005908 -0.000062 0.000064 8 H -0.023611 0.555854 -0.030476 0.002055 0.001208 0.000010 9 H -0.022534 -0.030476 0.551295 0.000873 0.000344 0.000645 10 O 0.005908 0.002055 0.000873 8.188200 -0.001295 -0.000099 11 H -0.000062 0.001208 0.000344 -0.001295 0.549700 -0.034311 12 H 0.000064 0.000010 0.000645 -0.000099 -0.034311 0.557796 13 H -0.000001 -0.000025 0.000050 0.001246 0.007521 -0.005347 14 H 0.000004 0.000029 -0.000022 0.001762 -0.004903 0.007521 15 O -0.000007 0.000000 0.000024 0.000107 0.001762 0.001246 16 H 0.000000 0.000000 0.000000 -0.000007 0.000004 -0.000001 17 H 0.000000 0.000000 0.000000 0.000000 0.000029 -0.000025 18 H 0.000000 0.000000 -0.000000 0.000024 -0.000022 0.000050 13 14 15 16 17 18 1 C 0.017944 -0.003615 -0.050537 0.446818 0.370406 0.368954 2 C -0.071792 -0.041319 0.365393 -0.078172 -0.011553 -0.011097 3 C 0.479783 0.442321 0.021460 0.008874 -0.004062 -0.002344 4 C -0.099455 -0.074102 -0.113919 -0.000217 0.005549 0.004627 5 C 0.007909 0.009036 0.025484 0.000311 -0.000292 0.000228 6 C 0.000937 0.003025 0.001884 0.000023 -0.000099 0.000094 7 H -0.000001 0.000004 -0.000007 0.000000 0.000000 0.000000 8 H -0.000025 0.000029 0.000000 0.000000 0.000000 0.000000 9 H 0.000050 -0.000022 0.000024 0.000000 0.000000 -0.000000 10 O 0.001246 0.001762 0.000107 -0.000007 0.000000 0.000024 11 H 0.007521 -0.004903 0.001762 0.000004 0.000029 -0.000022 12 H -0.005347 0.007521 0.001246 -0.000001 -0.000025 0.000050 13 H 0.557796 -0.034311 -0.000099 0.000064 0.000010 0.000645 14 H -0.034311 0.549700 -0.001295 -0.000062 0.001208 0.000344 15 O -0.000099 -0.001295 8.188200 0.005908 0.002055 0.000873 16 H 0.000064 -0.000062 0.005908 0.515427 -0.023611 -0.022534 17 H 0.000010 0.001208 0.002055 -0.023611 0.555854 -0.030476 18 H 0.000645 0.000344 0.000873 -0.022534 -0.030476 0.551295 Mulliken charges: 1 1 C -0.592920 2 C 0.515071 3 C -0.176937 4 C -0.176937 5 C 0.515071 6 C -0.592920 7 H 0.147177 8 H 0.135007 9 H 0.139338 10 O -0.448539 11 H 0.144678 12 H 0.137126 13 H 0.137126 14 H 0.144678 15 O -0.448539 16 H 0.147177 17 H 0.135007 18 H 0.139338 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.171399 2 C 0.515071 3 C 0.104867 4 C 0.104867 5 C 0.515071 6 C -0.171399 10 O -0.448539 15 O -0.448539 Electronic spatial extent (au): = 1433.9148 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.3282 Tot= 0.3282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9182 YY= -46.0297 ZZ= -46.8828 XY= -12.2700 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3080 YY= 4.5805 ZZ= 3.7274 XY= -12.2700 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.1846 XYY= -0.0000 XXY= -0.0000 XXZ= 0.4107 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.2696 XYZ= 0.9761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.3658 YYYY= -1451.6752 ZZZZ= -74.6706 XXXY= -78.6333 XXXZ= 0.0000 YYYX= -76.8407 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -344.3755 XXZZ= -58.2614 YYZZ= -260.9164 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -18.5754 N-N= 3.589580515470D+02 E-N=-1.617401675699D+03 KE= 3.835914066704D+02 Symmetry A KE= 1.931815949059D+02 Symmetry B KE= 1.904098117645D+02 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 0.001581822 -0.000948123 -0.003224240 2 6 -0.001206499 0.000113856 0.000795468 3 6 -0.000306270 -0.001547100 0.000118898 4 6 0.000426922 -0.001504140 -0.000238233 5 6 0.001191308 0.000270305 -0.000780444 6 6 -0.001492199 -0.001318411 0.003135595 7 1 -0.003200789 -0.000490028 -0.000402640 8 1 0.003266810 -0.003533795 -0.001935911 9 1 0.002279582 0.005493818 -0.001611910 10 8 -0.002404409 -0.000378339 0.001800340 11 1 -0.000460323 0.000672359 0.000320945 12 1 0.000490308 0.000791703 -0.000278211 13 1 -0.000550340 0.000726469 0.000337588 14 1 0.000404889 0.000729532 -0.000266117 15 8 0.002421190 -0.000046051 -0.001816938 16 1 0.003230686 -0.000266053 0.000373069 17 1 -0.002972052 -0.003920519 0.001644370 18 1 -0.002700639 0.005154517 0.002028371 ------------------------------------------------------------------- Cartesian Forces: Max 0.005493818 RMS 0.001970226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006160570 RMS 0.001491662 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00499 0.00518 0.00518 0.00539 0.00539 Eigenvalues --- 0.00559 0.00559 0.03906 0.03906 0.05302 Eigenvalues --- 0.05302 0.07243 0.07243 0.07364 0.07364 Eigenvalues --- 0.09692 0.09692 0.13022 0.13022 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21867 0.21867 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.30350 0.30490 0.30490 0.30791 Eigenvalues --- 0.30791 0.33260 0.33260 0.33520 0.33520 Eigenvalues --- 0.34067 0.34067 0.34390 0.34390 0.34460 Eigenvalues --- 0.34460 0.98192 0.98192 RFO step: Lambda=-5.11203201D-04 EMin= 4.99133988D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00788359 RMS(Int)= 0.00002746 Iteration 2 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 ClnCor: largest displacement from symmetrization is 6.72D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86413 -0.00082 0.00000 -0.00266 -0.00266 2.86147 R2 2.06561 -0.00318 0.00000 -0.00921 -0.00921 2.05640 R3 2.08148 -0.00518 0.00000 -0.01544 -0.01544 2.06604 R4 2.08597 -0.00616 0.00000 -0.01849 -0.01849 2.06748 R5 2.86998 -0.00023 0.00000 -0.00075 -0.00075 2.86922 R6 2.29372 -0.00301 0.00000 -0.00307 -0.00307 2.29065 R7 2.87271 0.00001 0.00000 0.00002 0.00002 2.87272 R8 2.07217 -0.00097 0.00000 -0.00285 -0.00285 2.06933 R9 2.06677 0.00088 0.00000 0.00254 0.00254 2.06931 R10 2.86998 -0.00023 0.00000 -0.00075 -0.00075 2.86922 R11 2.06677 0.00088 0.00000 0.00254 0.00254 2.06931 R12 2.07217 -0.00097 0.00000 -0.00285 -0.00285 2.06933 R13 2.86413 -0.00082 0.00000 -0.00266 -0.00266 2.86147 R14 2.29372 -0.00301 0.00000 -0.00307 -0.00307 2.29065 R15 2.06561 -0.00318 0.00000 -0.00921 -0.00921 2.05640 R16 2.08148 -0.00518 0.00000 -0.01544 -0.01544 2.06604 R17 2.08597 -0.00616 0.00000 -0.01849 -0.01849 2.06748 A1 1.91368 0.00102 0.00000 0.00658 0.00658 1.92026 A2 1.92988 0.00009 0.00000 0.00060 0.00060 1.93048 A3 1.91916 -0.00011 0.00000 -0.00093 -0.00093 1.91822 A4 1.92202 -0.00051 0.00000 -0.00267 -0.00268 1.91935 A5 1.91383 -0.00047 0.00000 -0.00295 -0.00295 1.91088 A6 1.86476 -0.00007 0.00000 -0.00092 -0.00092 1.86384 A7 2.02803 0.00072 0.00000 0.00287 0.00286 2.03089 A8 2.12380 -0.00067 0.00000 -0.00269 -0.00270 2.12110 A9 2.13135 -0.00004 0.00000 -0.00018 -0.00019 2.13117 A10 1.98534 0.00012 0.00000 0.00056 0.00056 1.98590 A11 1.89522 -0.00005 0.00000 -0.00024 -0.00024 1.89497 A12 1.88961 -0.00007 0.00000 -0.00049 -0.00049 1.88912 A13 1.93555 -0.00003 0.00000 -0.00009 -0.00009 1.93546 A14 1.92985 -0.00001 0.00000 0.00007 0.00007 1.92992 A15 1.82034 0.00003 0.00000 0.00014 0.00014 1.82048 A16 1.98534 0.00012 0.00000 0.00056 0.00056 1.98590 A17 1.92985 -0.00001 0.00000 0.00007 0.00007 1.92992 A18 1.93555 -0.00003 0.00000 -0.00009 -0.00009 1.93546 A19 1.88961 -0.00007 0.00000 -0.00049 -0.00049 1.88912 A20 1.89522 -0.00005 0.00000 -0.00024 -0.00024 1.89497 A21 1.82034 0.00003 0.00000 0.00014 0.00014 1.82048 A22 2.02803 0.00072 0.00000 0.00287 0.00286 2.03089 A23 2.13135 -0.00004 0.00000 -0.00018 -0.00019 2.13117 A24 2.12380 -0.00067 0.00000 -0.00269 -0.00270 2.12110 A25 1.91368 0.00102 0.00000 0.00658 0.00658 1.92026 A26 1.92988 0.00009 0.00000 0.00060 0.00060 1.93048 A27 1.91916 -0.00011 0.00000 -0.00093 -0.00093 1.91822 A28 1.92202 -0.00051 0.00000 -0.00267 -0.00268 1.91935 A29 1.91383 -0.00047 0.00000 -0.00295 -0.00295 1.91088 A30 1.86476 -0.00007 0.00000 -0.00092 -0.00092 1.86384 D1 -3.06719 -0.00006 0.00000 -0.00504 -0.00504 -3.07223 D2 0.07305 -0.00001 0.00000 0.00352 0.00352 0.07656 D3 -0.94462 0.00004 0.00000 -0.00364 -0.00364 -0.94825 D4 2.19562 0.00009 0.00000 0.00492 0.00492 2.20053 D5 1.11048 -0.00006 0.00000 -0.00498 -0.00498 1.10550 D6 -2.03248 -0.00001 0.00000 0.00358 0.00358 -2.02890 D7 -3.09710 0.00005 0.00000 0.00802 0.00802 -3.08908 D8 -0.93292 0.00006 0.00000 0.00811 0.00811 -0.92481 D9 1.03350 0.00003 0.00000 0.00790 0.00791 1.04141 D10 0.04586 0.00000 0.00000 -0.00058 -0.00059 0.04528 D11 2.21003 0.00001 0.00000 -0.00049 -0.00050 2.20954 D12 -2.10673 -0.00002 0.00000 -0.00069 -0.00070 -2.10743 D13 -3.10185 0.00002 0.00000 0.00260 0.00260 -3.09925 D14 -0.97136 0.00001 0.00000 0.00241 0.00241 -0.96895 D15 1.03914 0.00002 0.00000 0.00258 0.00258 1.04172 D16 1.03914 0.00002 0.00000 0.00258 0.00258 1.04172 D17 -3.11355 0.00001 0.00000 0.00239 0.00239 -3.11116 D18 -1.10305 0.00002 0.00000 0.00256 0.00256 -1.10049 D19 -0.97136 0.00001 0.00000 0.00241 0.00241 -0.96895 D20 1.15913 0.00000 0.00000 0.00223 0.00223 1.16136 D21 -3.11355 0.00001 0.00000 0.00239 0.00239 -3.11116 D22 -3.09710 0.00005 0.00000 0.00802 0.00802 -3.08908 D23 0.04586 0.00000 0.00000 -0.00058 -0.00059 0.04528 D24 1.03350 0.00003 0.00000 0.00790 0.00791 1.04141 D25 -2.10673 -0.00002 0.00000 -0.00069 -0.00070 -2.10743 D26 -0.93292 0.00006 0.00000 0.00811 0.00811 -0.92481 D27 2.21003 0.00001 0.00000 -0.00049 -0.00050 2.20954 D28 -3.06719 -0.00006 0.00000 -0.00504 -0.00504 -3.07223 D29 -0.94462 0.00004 0.00000 -0.00364 -0.00364 -0.94825 D30 1.11048 -0.00006 0.00000 -0.00498 -0.00498 1.10550 D31 0.07305 -0.00001 0.00000 0.00352 0.00352 0.07656 D32 2.19562 0.00009 0.00000 0.00492 0.00492 2.20053 D33 -2.03248 -0.00001 0.00000 0.00358 0.00358 -2.02890 Item Value Threshold Converged? Maximum Force 0.006161 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.027433 0.001800 NO RMS Displacement 0.007867 0.001200 NO Predicted change in Energy=-2.561713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000733 -0.004620 0.000041 2 6 0 0.001670 0.006107 1.514226 3 6 0 1.363159 0.004201 2.186284 4 6 0 1.297686 -0.057738 3.703790 5 6 0 2.656853 -0.000911 4.378145 6 6 0 2.664762 -0.129458 5.886883 7 1 0 3.677150 -0.005213 6.266105 8 1 0 2.002575 0.613266 6.339854 9 1 0 2.283723 -1.112543 6.178981 10 8 0 3.683697 0.132146 3.747894 11 1 0 0.685829 0.761176 4.096353 12 1 0 0.781268 -0.964520 4.035714 13 1 0 1.948435 -0.830391 1.786254 14 1 0 1.907335 0.896916 1.860664 15 8 0 -1.030520 0.008239 2.149764 16 1 0 -1.020929 0.068613 -0.371457 17 1 0 0.599437 0.821052 -0.391589 18 1 0 0.455725 -0.928824 -0.366651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514225 0.000000 3 C 2.576807 1.518327 0.000000 4 C 3.925107 2.545176 1.520180 0.000000 5 C 5.121578 3.905390 2.545176 1.518327 0.000000 6 C 6.463385 5.121578 3.925107 2.576807 1.514225 7 H 7.265698 6.007464 4.690371 3.497150 2.146024 8 H 6.677443 5.259177 4.246405 2.809973 2.157219 9 H 6.680234 5.312163 4.246903 2.865563 2.148944 10 O 5.257388 4.308420 2.799981 2.393961 1.212159 11 H 4.223456 2.775893 2.163366 1.095033 2.131928 12 H 4.221325 2.812079 2.167351 1.095041 2.136263 13 H 2.769785 2.136263 1.095041 2.167351 2.812079 14 H 2.813433 2.131928 1.095033 2.163366 2.775893 15 O 2.383681 1.212159 2.393961 2.799981 4.308420 16 H 1.088198 2.146024 3.497150 4.690371 6.007464 17 H 1.093303 2.157219 2.809973 4.246405 5.259177 18 H 1.094061 2.148944 2.865563 4.246903 5.312163 6 7 8 9 10 6 C 0.000000 7 H 1.088198 0.000000 8 H 1.093303 1.786660 0.000000 9 H 1.094061 1.781967 1.755944 0.000000 10 O 2.383681 2.521962 3.126644 3.069097 0.000000 11 H 2.813433 3.774013 2.605570 3.225125 3.082907 12 H 2.769785 3.779027 3.047960 2.621617 3.116025 13 H 4.221325 4.872210 4.777274 4.414530 2.790277 14 H 4.223456 4.832597 4.489173 4.777808 2.702217 15 O 5.257388 6.253527 5.207934 5.336192 4.979279 16 H 7.265698 8.132319 7.381051 7.431291 6.253527 17 H 6.677443 7.381051 6.879266 7.053226 5.207934 18 H 6.680234 7.431291 7.053226 6.798575 5.336192 11 12 13 14 15 11 H 0.000000 12 H 1.729397 0.000000 13 H 3.076332 2.537783 0.000000 14 H 2.551237 3.076332 1.729397 0.000000 15 O 2.702217 2.790277 3.116025 3.082907 0.000000 16 H 4.832597 4.872210 3.779027 3.774013 2.521962 17 H 4.489173 4.777274 3.047960 2.605570 3.126644 18 H 4.777808 4.414530 2.621617 3.225125 3.069097 16 17 18 16 H 0.000000 17 H 1.786660 0.000000 18 H 1.781967 1.755944 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.430545 3.202884 0.056612 2 6 0 0.367356 1.917829 -0.013133 3 6 0 -0.430545 0.626393 0.016279 4 6 0 0.430545 -0.626393 0.016279 5 6 0 -0.367356 -1.917829 -0.013133 6 6 0 0.430545 -3.202884 0.056612 7 1 0 -0.233285 -4.059462 -0.042280 8 1 0 1.190719 -3.226959 -0.728798 9 1 0 0.961002 -3.260618 1.011730 10 8 0 -1.577595 -1.926006 -0.080832 11 1 0 1.112021 -0.624989 -0.840858 12 1 0 1.092602 -0.645217 0.888312 13 1 0 -1.092602 0.645217 0.888312 14 1 0 -1.112021 0.624989 -0.840858 15 8 0 1.577595 1.926006 -0.080832 16 1 0 0.233285 4.059462 -0.042280 17 1 0 -1.190719 3.226959 -0.728798 18 1 0 -0.961002 3.260618 1.011730 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0549428 0.9118763 0.7880507 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.2893507030 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.50D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000510 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.238988964 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0041 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 0.000390669 0.000224191 -0.000082107 2 6 -0.000493788 -0.000860357 0.000074461 3 6 0.000041129 0.000131720 -0.000008645 4 6 -0.000051359 0.000126991 0.000018764 5 6 0.000559850 -0.000810314 -0.000139802 6 6 -0.000406873 0.000185606 0.000098134 7 1 0.000006847 0.000043780 -0.000048782 8 1 0.000053200 0.000058023 0.000081193 9 1 0.000068001 -0.000020746 -0.000075329 10 8 -0.000203143 0.000303484 -0.000032613 11 1 -0.000100864 0.000064404 -0.000007756 12 1 0.000020278 0.000050141 0.000016515 13 1 -0.000024218 0.000049521 -0.000012618 14 1 0.000095495 0.000071354 0.000013065 15 8 0.000178683 0.000315085 0.000056806 16 1 -0.000010127 0.000039167 0.000052026 17 1 -0.000057859 0.000059802 -0.000076585 18 1 -0.000065921 -0.000031853 0.000073272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860357 RMS 0.000227564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281413 RMS 0.000096236 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.51D-04 DEPred=-2.56D-04 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 5.0454D-01 1.4122D-01 Trust test= 9.79D-01 RLast= 4.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00517 0.00518 0.00539 0.00559 Eigenvalues --- 0.00559 0.00562 0.03903 0.03903 0.05301 Eigenvalues --- 0.05301 0.07199 0.07201 0.07359 0.07367 Eigenvalues --- 0.09697 0.09698 0.13025 0.13025 0.15929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16111 Eigenvalues --- 0.21868 0.21873 0.24993 0.24999 0.25000 Eigenvalues --- 0.25145 0.30334 0.30490 0.30491 0.30791 Eigenvalues --- 0.30807 0.32761 0.33260 0.33520 0.33522 Eigenvalues --- 0.34057 0.34067 0.34320 0.34390 0.34460 Eigenvalues --- 0.34514 0.97834 0.98192 RFO step: Lambda=-4.57617712D-05 EMin= 4.98538007D-03 Quartic linear search produced a step of -0.02482. Iteration 1 RMS(Cart)= 0.01456184 RMS(Int)= 0.00013621 Iteration 2 RMS(Cart)= 0.00019929 RMS(Int)= 0.00005188 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005188 ClnCor: largest displacement from symmetrization is 1.96D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86147 0.00003 0.00007 -0.00021 -0.00015 2.86132 R2 2.05640 -0.00001 0.00023 -0.00109 -0.00086 2.05553 R3 2.06604 0.00004 0.00038 -0.00168 -0.00130 2.06474 R4 2.06748 -0.00003 0.00046 -0.00223 -0.00177 2.06570 R5 2.86922 0.00001 0.00002 -0.00006 -0.00004 2.86918 R6 2.29065 -0.00012 0.00008 -0.00048 -0.00040 2.29025 R7 2.87272 -0.00009 -0.00000 -0.00028 -0.00028 2.87245 R8 2.06933 -0.00005 0.00007 -0.00046 -0.00039 2.06893 R9 2.06931 0.00010 -0.00006 0.00059 0.00052 2.06983 R10 2.86922 0.00001 0.00002 -0.00006 -0.00004 2.86918 R11 2.06931 0.00010 -0.00006 0.00059 0.00052 2.06983 R12 2.06933 -0.00005 0.00007 -0.00046 -0.00039 2.06893 R13 2.86147 0.00003 0.00007 -0.00021 -0.00015 2.86132 R14 2.29065 -0.00012 0.00008 -0.00048 -0.00040 2.29025 R15 2.05640 -0.00001 0.00023 -0.00109 -0.00086 2.05553 R16 2.06604 0.00004 0.00038 -0.00168 -0.00130 2.06474 R17 2.06748 -0.00003 0.00046 -0.00223 -0.00177 2.06570 A1 1.92026 -0.00011 -0.00016 -0.00014 -0.00030 1.91995 A2 1.93048 0.00014 -0.00001 0.00109 0.00107 1.93155 A3 1.91822 -0.00009 0.00002 -0.00056 -0.00053 1.91769 A4 1.91935 -0.00005 0.00007 -0.00076 -0.00069 1.91866 A5 1.91088 0.00005 0.00007 -0.00036 -0.00029 1.91060 A6 1.86384 0.00006 0.00002 0.00074 0.00076 1.86460 A7 2.03089 -0.00023 -0.00007 -0.00050 -0.00076 2.03013 A8 2.12110 0.00028 0.00007 0.00086 0.00074 2.12184 A9 2.13117 -0.00005 0.00000 -0.00013 -0.00031 2.13086 A10 1.98590 -0.00008 -0.00001 -0.00027 -0.00028 1.98561 A11 1.89497 0.00001 0.00001 0.00008 0.00008 1.89506 A12 1.88912 0.00006 0.00001 0.00033 0.00034 1.88946 A13 1.93546 0.00005 0.00000 0.00029 0.00029 1.93575 A14 1.92992 -0.00002 -0.00000 -0.00029 -0.00029 1.92964 A15 1.82048 -0.00002 -0.00000 -0.00012 -0.00012 1.82036 A16 1.98590 -0.00008 -0.00001 -0.00027 -0.00028 1.98561 A17 1.92992 -0.00002 -0.00000 -0.00029 -0.00029 1.92964 A18 1.93546 0.00005 0.00000 0.00029 0.00029 1.93575 A19 1.88912 0.00006 0.00001 0.00033 0.00034 1.88946 A20 1.89497 0.00001 0.00001 0.00008 0.00008 1.89506 A21 1.82048 -0.00002 -0.00000 -0.00012 -0.00012 1.82036 A22 2.03089 -0.00023 -0.00007 -0.00050 -0.00076 2.03013 A23 2.13117 -0.00005 0.00000 -0.00013 -0.00031 2.13086 A24 2.12110 0.00028 0.00007 0.00086 0.00074 2.12184 A25 1.92026 -0.00011 -0.00016 -0.00014 -0.00030 1.91995 A26 1.93048 0.00014 -0.00001 0.00109 0.00107 1.93155 A27 1.91822 -0.00009 0.00002 -0.00056 -0.00053 1.91769 A28 1.91935 -0.00005 0.00007 -0.00076 -0.00069 1.91866 A29 1.91088 0.00005 0.00007 -0.00036 -0.00029 1.91060 A30 1.86384 0.00006 0.00002 0.00074 0.00076 1.86460 D1 -3.07223 0.00010 0.00013 0.01907 0.01920 -3.05303 D2 0.07656 -0.00010 -0.00009 -0.01621 -0.01631 0.06026 D3 -0.94825 0.00006 0.00009 0.01874 0.01884 -0.92942 D4 2.20053 -0.00014 -0.00012 -0.01654 -0.01667 2.18387 D5 1.10550 0.00017 0.00012 0.01996 0.02009 1.12559 D6 -2.02890 -0.00003 -0.00009 -0.01532 -0.01541 -2.04431 D7 -3.08908 -0.00011 -0.00020 -0.01561 -0.01580 -3.10488 D8 -0.92481 -0.00009 -0.00020 -0.01537 -0.01556 -0.94037 D9 1.04141 -0.00008 -0.00020 -0.01530 -0.01549 1.02592 D10 0.04528 0.00010 0.00001 0.01990 0.01991 0.06518 D11 2.20954 0.00011 0.00001 0.02014 0.02015 2.22969 D12 -2.10743 0.00013 0.00002 0.02021 0.02022 -2.08721 D13 -3.09925 0.00000 -0.00006 0.00244 0.00238 -3.09688 D14 -0.96895 0.00001 -0.00006 0.00246 0.00240 -0.96654 D15 1.04172 0.00000 -0.00006 0.00232 0.00225 1.04398 D16 1.04172 0.00000 -0.00006 0.00232 0.00225 1.04398 D17 -3.11116 0.00002 -0.00006 0.00234 0.00228 -3.10888 D18 -1.10049 0.00001 -0.00006 0.00219 0.00213 -1.09836 D19 -0.96895 0.00001 -0.00006 0.00246 0.00240 -0.96654 D20 1.16136 0.00002 -0.00006 0.00249 0.00243 1.16379 D21 -3.11116 0.00002 -0.00006 0.00234 0.00228 -3.10888 D22 -3.08908 -0.00011 -0.00020 -0.01561 -0.01580 -3.10488 D23 0.04528 0.00010 0.00001 0.01990 0.01991 0.06518 D24 1.04141 -0.00008 -0.00020 -0.01530 -0.01549 1.02592 D25 -2.10743 0.00013 0.00002 0.02021 0.02022 -2.08721 D26 -0.92481 -0.00009 -0.00020 -0.01537 -0.01556 -0.94037 D27 2.20954 0.00011 0.00001 0.02014 0.02015 2.22969 D28 -3.07223 0.00010 0.00013 0.01907 0.01920 -3.05303 D29 -0.94825 0.00006 0.00009 0.01874 0.01884 -0.92942 D30 1.10550 0.00017 0.00012 0.01996 0.02009 1.12559 D31 0.07656 -0.00010 -0.00009 -0.01621 -0.01631 0.06026 D32 2.20053 -0.00014 -0.00012 -0.01654 -0.01667 2.18387 D33 -2.02890 -0.00003 -0.00009 -0.01532 -0.01541 -2.04431 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.051635 0.001800 NO RMS Displacement 0.014564 0.001200 NO Predicted change in Energy=-2.339802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000608 0.003844 0.000509 2 6 0 0.001586 -0.006919 1.514617 3 6 0 1.363490 -0.010429 2.185775 4 6 0 1.298511 -0.072344 3.703156 5 6 0 2.657962 -0.013819 4.376740 6 6 0 2.663969 -0.121019 5.887076 7 1 0 3.673398 0.021970 6.266271 8 1 0 1.991890 0.618522 6.328886 9 1 0 2.296398 -1.104508 6.191307 10 8 0 3.682158 0.140699 3.747486 11 1 0 0.685550 0.746155 4.095637 12 1 0 0.783301 -0.979402 4.035515 13 1 0 1.947582 -0.845357 1.785286 14 1 0 1.908799 0.881953 1.860207 15 8 0 -1.029659 0.016829 2.150843 16 1 0 -1.019332 0.095937 -0.369491 17 1 0 0.609709 0.826263 -0.380212 18 1 0 0.442418 -0.920876 -0.378352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514148 0.000000 3 C 2.576112 1.518304 0.000000 4 C 3.924679 2.544798 1.520034 0.000000 5 C 5.120518 3.904885 2.544798 1.518304 0.000000 6 C 6.462757 5.120518 3.924679 2.576112 1.514148 7 H 7.263498 6.005102 4.689048 3.495502 2.145394 8 H 6.663049 5.246872 4.237433 2.802236 2.157402 9 H 6.695570 5.323748 4.255774 2.872636 2.147786 10 O 5.255599 4.307447 2.799643 2.393559 1.211946 11 H 4.218045 2.774273 2.163237 1.095309 2.132367 12 H 4.226411 2.812779 2.167272 1.094833 2.136151 13 H 2.775250 2.136151 1.094833 2.167272 2.812779 14 H 2.806312 2.132367 1.095309 2.163237 2.774273 15 O 2.383915 1.211946 2.393559 2.799643 4.307447 16 H 1.087741 2.145394 3.495502 4.689048 6.005102 17 H 1.092615 2.157402 2.802236 4.237433 5.246872 18 H 1.093122 2.147786 2.872636 4.255774 5.323748 6 7 8 9 10 6 C 0.000000 7 H 1.087741 0.000000 8 H 1.092615 1.785291 0.000000 9 H 1.093122 1.780646 1.755132 0.000000 10 O 2.383915 2.521597 3.122330 3.072967 0.000000 11 H 2.806312 3.763420 2.590408 3.226704 3.076921 12 H 2.775250 3.785720 3.045259 2.636770 3.121051 13 H 4.226411 4.879540 4.773804 4.427397 2.798444 14 H 4.218045 4.823565 4.477208 4.780657 2.693711 15 O 5.255599 6.249441 5.191130 5.352140 4.976527 16 H 7.263498 8.127762 7.362663 7.448436 6.249441 17 H 6.663049 7.362663 6.853143 7.053910 5.191130 18 H 6.695570 7.448436 7.053910 6.828717 5.352140 11 12 13 14 15 11 H 0.000000 12 H 1.729369 0.000000 13 H 3.076256 2.537133 0.000000 14 H 2.551847 3.076256 1.729369 0.000000 15 O 2.693711 2.798444 3.121051 3.076921 0.000000 16 H 4.823565 4.879540 3.785720 3.763420 2.521597 17 H 4.477208 4.773804 3.045259 2.590408 3.122330 18 H 4.780657 4.427397 2.636770 3.226704 3.072967 16 17 18 16 H 0.000000 17 H 1.785291 0.000000 18 H 1.780646 1.755132 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.430166 3.202618 0.046995 2 6 0 0.368756 1.917303 -0.001298 3 6 0 -0.430166 0.626564 0.029767 4 6 0 0.430166 -0.626564 0.029767 5 6 0 -0.368756 -1.917303 -0.001298 6 6 0 0.430166 -3.202618 0.046995 7 1 0 -0.232373 -4.057232 -0.070728 8 1 0 1.192989 -3.212191 -0.735192 9 1 0 0.955634 -3.277897 1.002574 10 8 0 -1.577388 -1.924397 -0.090569 11 1 0 1.112556 -0.624660 -0.826995 12 1 0 1.091440 -0.646544 0.902107 13 1 0 -1.091440 0.646544 0.902107 14 1 0 -1.112556 0.624660 -0.826995 15 8 0 1.577388 1.924397 -0.090569 16 1 0 0.232373 4.057232 -0.070728 17 1 0 -1.192989 3.212191 -0.735192 18 1 0 -0.955634 3.277897 1.002574 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0550187 0.9122712 0.7884261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3463572119 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.46D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000139 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.238914629 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0041 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 -0.000055340 -0.001189612 0.000237230 2 6 -0.000004206 0.004031459 -0.000027204 3 6 0.000050536 -0.001250355 0.000001951 4 6 0.000048193 -0.001246476 -0.000099603 5 6 -0.000313564 0.004004806 0.000341506 6 6 0.000148225 -0.001159413 -0.000329101 7 1 0.000330510 0.000012000 0.000041025 8 1 -0.000264446 0.000334462 -0.000074453 9 1 -0.000181846 -0.000558408 0.000392824 10 8 0.000256123 -0.001258513 -0.000241954 11 1 0.000269208 -0.000039077 0.000026669 12 1 -0.000257001 -0.000089078 -0.000028888 13 1 0.000263312 -0.000070519 0.000022646 14 1 -0.000265370 -0.000057981 -0.000030465 15 8 -0.000155357 -0.001289811 0.000142288 16 1 -0.000330552 -0.000010933 -0.000040983 17 1 0.000237483 0.000347443 0.000101123 18 1 0.000224093 -0.000509995 -0.000434610 ------------------------------------------------------------------- Cartesian Forces: Max 0.004031459 RMS 0.000901624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000672937 RMS 0.000310149 Search for a local minimum. Step number 3 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.43D-05 DEPred=-2.34D-05 R=-3.18D+00 Trust test=-3.18D+00 RLast= 8.82D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00486 0.00509 0.00518 0.00540 0.00559 Eigenvalues --- 0.00559 0.02771 0.03904 0.04051 0.05302 Eigenvalues --- 0.05302 0.07199 0.07224 0.07319 0.07358 Eigenvalues --- 0.09694 0.09694 0.13023 0.13142 0.15376 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16441 Eigenvalues --- 0.19441 0.21867 0.21913 0.24989 0.25000 Eigenvalues --- 0.25005 0.25516 0.30364 0.30490 0.30497 Eigenvalues --- 0.30791 0.30816 0.33260 0.33437 0.33520 Eigenvalues --- 0.34067 0.34067 0.34311 0.34390 0.34424 Eigenvalues --- 0.34460 0.96270 0.98192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.59483516D-04. DidBck=T Rises=T En-DIIS coefs: 0.34599 0.65401 Iteration 1 RMS(Cart)= 0.01154388 RMS(Int)= 0.00007232 Iteration 2 RMS(Cart)= 0.00012945 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 ClnCor: largest displacement from symmetrization is 9.04D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86132 0.00013 0.00010 0.00017 0.00027 2.86159 R2 2.05553 0.00032 0.00056 0.00027 0.00083 2.05636 R3 2.06474 0.00036 0.00085 0.00045 0.00131 2.06605 R4 2.06570 0.00067 0.00116 0.00054 0.00170 2.06740 R5 2.86918 0.00009 0.00003 0.00008 0.00011 2.86928 R6 2.29025 0.00018 0.00026 -0.00001 0.00026 2.29050 R7 2.87245 0.00003 0.00018 -0.00016 0.00002 2.87246 R8 2.06893 0.00019 0.00026 0.00005 0.00030 2.06924 R9 2.06983 -0.00017 -0.00034 0.00007 -0.00027 2.06956 R10 2.86918 0.00009 0.00003 0.00008 0.00011 2.86928 R11 2.06983 -0.00017 -0.00034 0.00007 -0.00027 2.06956 R12 2.06893 0.00019 0.00026 0.00005 0.00030 2.06924 R13 2.86132 0.00013 0.00010 0.00017 0.00027 2.86159 R14 2.29025 0.00018 0.00026 -0.00001 0.00026 2.29050 R15 2.05553 0.00032 0.00056 0.00027 0.00083 2.05636 R16 2.06474 0.00036 0.00085 0.00045 0.00131 2.06605 R17 2.06570 0.00067 0.00116 0.00054 0.00170 2.06740 A1 1.91995 -0.00011 0.00020 -0.00081 -0.00061 1.91934 A2 1.93155 -0.00040 -0.00070 0.00017 -0.00054 1.93102 A3 1.91769 0.00041 0.00035 0.00024 0.00059 1.91828 A4 1.91866 0.00016 0.00045 -0.00018 0.00027 1.91892 A5 1.91060 -0.00009 0.00019 0.00001 0.00020 1.91079 A6 1.86460 0.00003 -0.00050 0.00062 0.00013 1.86473 A7 2.03013 -0.00007 0.00050 -0.00064 -0.00013 2.02999 A8 2.12184 0.00010 -0.00048 0.00085 0.00037 2.12221 A9 2.13086 -0.00001 0.00020 -0.00008 0.00012 2.13098 A10 1.98561 0.00004 0.00019 -0.00019 -0.00001 1.98561 A11 1.89506 0.00022 -0.00005 0.00059 0.00054 1.89559 A12 1.88946 -0.00025 -0.00022 -0.00029 -0.00052 1.88895 A13 1.93575 -0.00013 -0.00019 0.00021 0.00002 1.93577 A14 1.92964 0.00011 0.00019 -0.00023 -0.00004 1.92960 A15 1.82036 0.00001 0.00008 -0.00008 -0.00000 1.82036 A16 1.98561 0.00004 0.00019 -0.00019 -0.00001 1.98561 A17 1.92964 0.00011 0.00019 -0.00023 -0.00004 1.92960 A18 1.93575 -0.00013 -0.00019 0.00021 0.00002 1.93577 A19 1.88946 -0.00025 -0.00022 -0.00029 -0.00052 1.88895 A20 1.89506 0.00022 -0.00005 0.00059 0.00054 1.89559 A21 1.82036 0.00001 0.00008 -0.00008 -0.00000 1.82036 A22 2.03013 -0.00007 0.00050 -0.00064 -0.00013 2.02999 A23 2.13086 -0.00001 0.00020 -0.00008 0.00012 2.13098 A24 2.12184 0.00010 -0.00048 0.00085 0.00037 2.12221 A25 1.91995 -0.00011 0.00020 -0.00081 -0.00061 1.91934 A26 1.93155 -0.00040 -0.00070 0.00017 -0.00054 1.93102 A27 1.91769 0.00041 0.00035 0.00024 0.00059 1.91828 A28 1.91866 0.00016 0.00045 -0.00018 0.00027 1.91892 A29 1.91060 -0.00009 0.00019 0.00001 0.00020 1.91079 A30 1.86460 0.00003 -0.00050 0.00062 0.00013 1.86473 D1 -3.05303 -0.00038 -0.01256 -0.00185 -0.01441 -3.06744 D2 0.06026 0.00051 0.01066 0.00339 0.01405 0.07431 D3 -0.92942 -0.00052 -0.01232 -0.00251 -0.01484 -0.94425 D4 2.18387 0.00037 0.01090 0.00272 0.01363 2.19750 D5 1.12559 -0.00047 -0.01314 -0.00150 -0.01464 1.11095 D6 -2.04431 0.00042 0.01008 0.00374 0.01382 -2.03049 D7 -3.10488 0.00048 0.01033 0.00470 0.01503 -3.08984 D8 -0.94037 0.00050 0.01018 0.00529 0.01547 -0.92491 D9 1.02592 0.00049 0.01013 0.00535 0.01547 1.04139 D10 0.06518 -0.00042 -0.01302 -0.00058 -0.01359 0.05159 D11 2.22969 -0.00040 -0.01318 0.00001 -0.01316 2.21653 D12 -2.08721 -0.00040 -0.01322 0.00007 -0.01315 -2.10036 D13 -3.09688 0.00031 -0.00155 0.00309 0.00153 -3.09534 D14 -0.96654 0.00010 -0.00157 0.00240 0.00083 -0.96572 D15 1.04398 0.00009 -0.00147 0.00229 0.00081 1.04479 D16 1.04398 0.00009 -0.00147 0.00229 0.00081 1.04479 D17 -3.10888 -0.00012 -0.00149 0.00160 0.00011 -3.10877 D18 -1.09836 -0.00012 -0.00139 0.00149 0.00009 -1.09827 D19 -0.96654 0.00010 -0.00157 0.00240 0.00083 -0.96572 D20 1.16379 -0.00012 -0.00159 0.00171 0.00012 1.16391 D21 -3.10888 -0.00012 -0.00149 0.00160 0.00011 -3.10877 D22 -3.10488 0.00048 0.01033 0.00470 0.01503 -3.08984 D23 0.06518 -0.00042 -0.01302 -0.00058 -0.01359 0.05159 D24 1.02592 0.00049 0.01013 0.00535 0.01547 1.04139 D25 -2.08721 -0.00040 -0.01322 0.00007 -0.01315 -2.10036 D26 -0.94037 0.00050 0.01018 0.00529 0.01547 -0.92491 D27 2.22969 -0.00040 -0.01318 0.00001 -0.01316 2.21653 D28 -3.05303 -0.00038 -0.01256 -0.00185 -0.01441 -3.06744 D29 -0.92942 -0.00052 -0.01232 -0.00251 -0.01484 -0.94425 D30 1.12559 -0.00047 -0.01314 -0.00150 -0.01464 1.11095 D31 0.06026 0.00051 0.01066 0.00339 0.01405 0.07431 D32 2.18387 0.00037 0.01090 0.00272 0.01363 2.19750 D33 -2.04431 0.00042 0.01008 0.00374 0.01382 -2.03049 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.037573 0.001800 NO RMS Displacement 0.011550 0.001200 NO Predicted change in Energy=-8.014836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000146 -0.003997 0.000425 2 6 0 0.001498 0.005575 1.514682 3 6 0 1.363270 0.000976 2.186226 4 6 0 1.297830 -0.060957 3.703596 5 6 0 2.657065 -0.001390 4.377650 6 6 0 2.664127 -0.128855 5.886547 7 1 0 3.675608 0.002171 6.265858 8 1 0 1.997510 0.610305 6.338854 9 1 0 2.289637 -1.114324 6.178930 10 8 0 3.682774 0.140053 3.747528 11 1 0 0.684785 0.757416 4.095804 12 1 0 0.782477 -0.968162 4.035862 13 1 0 1.947516 -0.834094 1.785819 14 1 0 1.908674 0.893218 1.860921 15 8 0 -1.030223 0.016142 2.150748 16 1 0 -1.019974 0.076054 -0.370630 17 1 0 0.604723 0.818431 -0.390808 18 1 0 0.449970 -0.931064 -0.366758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514288 0.000000 3 C 2.576171 1.518360 0.000000 4 C 3.924469 2.544847 1.520042 0.000000 5 C 5.120632 3.904954 2.544847 1.518360 0.000000 6 C 6.462227 5.120632 3.924469 2.576171 1.514288 7 H 7.264080 6.006061 4.689382 3.496141 2.145408 8 H 6.674105 5.255701 4.244745 2.807976 2.157662 9 H 6.682055 5.314600 4.247792 2.867149 2.149008 10 O 5.255991 4.307608 2.799483 2.393804 1.212081 11 H 4.221493 2.773866 2.163106 1.095164 2.131927 12 H 4.222188 2.813262 2.167418 1.094994 2.136713 13 H 2.769491 2.136713 1.094994 2.167418 2.813262 14 H 2.812479 2.131927 1.095164 2.163106 2.773866 15 O 2.384398 1.212081 2.393804 2.799483 4.307608 16 H 1.088181 2.145408 3.496141 4.689382 6.006061 17 H 1.093306 2.157662 2.807976 4.244745 5.255701 18 H 1.094020 2.149008 2.867149 4.247792 5.314600 6 7 8 9 10 6 C 0.000000 7 H 1.088181 0.000000 8 H 1.093306 1.786385 0.000000 9 H 1.094020 1.781862 1.756490 0.000000 10 O 2.384398 2.522111 3.126695 3.070180 0.000000 11 H 2.812479 3.771546 2.603106 3.227751 3.080645 12 H 2.769491 3.779502 3.044936 2.624049 3.118173 13 H 4.222188 4.874053 4.776915 4.415315 2.794350 14 H 4.221493 4.829025 4.487740 4.777087 2.697031 15 O 5.255991 6.251333 5.201963 5.340943 4.977690 16 H 7.264080 8.130002 7.376165 7.434196 6.251333 17 H 6.674105 7.376165 6.875428 7.052371 5.201963 18 H 6.682055 7.434196 7.052371 6.801765 5.340943 11 12 13 14 15 11 H 0.000000 12 H 1.729380 0.000000 13 H 3.076268 2.537318 0.000000 14 H 2.551675 3.076268 1.729380 0.000000 15 O 2.697031 2.794350 3.118173 3.080645 0.000000 16 H 4.829025 4.874053 3.779502 3.771546 2.522111 17 H 4.487740 4.776915 3.044936 2.603106 3.126695 18 H 4.777087 4.415315 2.624049 3.227751 3.070180 16 17 18 16 H 0.000000 17 H 1.786385 0.000000 18 H 1.781862 1.756490 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.430403 3.202319 0.057283 2 6 0 0.368052 1.917474 -0.011342 3 6 0 -0.430403 0.626407 0.020791 4 6 0 0.430403 -0.626407 0.020791 5 6 0 -0.368052 -1.917474 -0.011342 6 6 0 0.430403 -3.202319 0.057283 7 1 0 -0.233104 -4.058312 -0.048419 8 1 0 1.194169 -3.223637 -0.724718 9 1 0 0.955584 -3.263872 1.015028 10 8 0 -1.577718 -1.924879 -0.087465 11 1 0 1.112727 -0.624179 -0.835838 12 1 0 1.091758 -0.646188 0.893275 13 1 0 -1.091758 0.646188 0.893275 14 1 0 -1.112727 0.624179 -0.835838 15 8 0 1.577718 1.924879 -0.087465 16 1 0 0.233104 4.058312 -0.048419 17 1 0 -1.194169 3.223637 -0.724718 18 1 0 -0.955584 3.263872 1.015028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0524395 0.9122466 0.7883741 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3124046074 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.50D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000050 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.238995258 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0041 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 0.000067775 -0.000022665 -0.000024039 2 6 -0.000113744 0.000053664 0.000049627 3 6 0.000014808 -0.000074075 0.000001187 4 6 -0.000008925 -0.000074693 -0.000007005 5 6 0.000109006 0.000066170 -0.000044940 6 6 -0.000065703 -0.000029743 0.000021990 7 1 0.000031458 0.000008732 0.000026612 8 1 0.000012522 0.000011926 -0.000013887 9 1 0.000026592 -0.000013317 -0.000019007 10 8 -0.000070593 -0.000003031 0.000052934 11 1 -0.000002984 0.000018301 -0.000011021 12 1 -0.000000786 0.000016033 0.000015587 13 1 -0.000000529 0.000017212 -0.000014287 14 1 0.000001566 0.000017564 0.000012423 15 8 0.000070449 0.000006681 -0.000052791 16 1 -0.000032131 0.000008273 -0.000025947 17 1 -0.000013381 0.000009782 0.000014736 18 1 -0.000025401 -0.000016814 0.000017828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113744 RMS 0.000039415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087711 RMS 0.000023299 Search for a local minimum. Step number 4 out of a maximum of 90 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= -8.06D-05 DEPred=-8.01D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 2.5227D-01 2.1051D-01 Trust test= 1.01D+00 RLast= 7.02D-02 DXMaxT set to 2.11D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00415 0.00506 0.00518 0.00539 0.00557 Eigenvalues --- 0.00559 0.02829 0.03904 0.03979 0.05301 Eigenvalues --- 0.05302 0.07205 0.07223 0.07303 0.07356 Eigenvalues --- 0.09694 0.09697 0.13023 0.13182 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16186 0.16443 Eigenvalues --- 0.21867 0.21965 0.24847 0.25000 0.25000 Eigenvalues --- 0.25148 0.30353 0.30490 0.30490 0.30789 Eigenvalues --- 0.30791 0.33260 0.33300 0.33520 0.33596 Eigenvalues --- 0.34066 0.34067 0.34369 0.34390 0.34436 Eigenvalues --- 0.34460 0.97576 0.98192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.49825564D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.39129 -1.60871 Iteration 1 RMS(Cart)= 0.00967520 RMS(Int)= 0.00005408 Iteration 2 RMS(Cart)= 0.00005955 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001637 ClnCor: largest displacement from symmetrization is 1.75D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86159 0.00002 0.00030 -0.00013 0.00016 2.86175 R2 2.05636 0.00004 0.00028 0.00002 0.00029 2.05666 R3 2.06605 -0.00001 0.00052 -0.00059 -0.00008 2.06597 R4 2.06740 -0.00000 0.00054 -0.00061 -0.00007 2.06733 R5 2.86928 0.00005 0.00014 0.00032 0.00046 2.86975 R6 2.29050 -0.00009 -0.00014 -0.00013 -0.00027 2.29023 R7 2.87246 0.00002 -0.00041 0.00058 0.00016 2.87263 R8 2.06924 -0.00001 -0.00003 -0.00006 -0.00009 2.06915 R9 2.06956 0.00001 0.00029 -0.00017 0.00012 2.06968 R10 2.86928 0.00005 0.00014 0.00032 0.00046 2.86975 R11 2.06956 0.00001 0.00029 -0.00017 0.00012 2.06968 R12 2.06924 -0.00001 -0.00003 -0.00006 -0.00009 2.06915 R13 2.86159 0.00002 0.00030 -0.00013 0.00016 2.86175 R14 2.29050 -0.00009 -0.00014 -0.00013 -0.00027 2.29023 R15 2.05636 0.00004 0.00028 0.00002 0.00029 2.05666 R16 2.06605 -0.00001 0.00052 -0.00059 -0.00008 2.06597 R17 2.06740 -0.00000 0.00054 -0.00061 -0.00007 2.06733 A1 1.91934 0.00002 -0.00171 0.00192 0.00021 1.91955 A2 1.93102 -0.00002 0.00065 -0.00080 -0.00015 1.93087 A3 1.91828 -0.00002 0.00032 -0.00073 -0.00042 1.91786 A4 1.91892 -0.00001 -0.00057 0.00034 -0.00023 1.91869 A5 1.91079 -0.00001 -0.00007 -0.00015 -0.00022 1.91057 A6 1.86473 0.00003 0.00147 -0.00066 0.00082 1.86554 A7 2.02999 -0.00002 -0.00150 0.00122 -0.00033 2.02966 A8 2.12221 0.00000 0.00193 -0.00175 0.00011 2.12232 A9 2.13098 0.00002 -0.00025 0.00053 0.00022 2.13120 A10 1.98561 0.00003 -0.00047 0.00087 0.00040 1.98601 A11 1.89559 0.00000 0.00121 -0.00055 0.00066 1.89625 A12 1.88895 -0.00002 -0.00048 -0.00037 -0.00085 1.88810 A13 1.93577 -0.00000 0.00051 0.00002 0.00053 1.93630 A14 1.92960 -0.00001 -0.00054 -0.00014 -0.00069 1.92891 A15 1.82036 0.00000 -0.00020 0.00008 -0.00012 1.82025 A16 1.98561 0.00003 -0.00047 0.00087 0.00040 1.98601 A17 1.92960 -0.00001 -0.00054 -0.00014 -0.00069 1.92891 A18 1.93577 -0.00000 0.00051 0.00002 0.00053 1.93630 A19 1.88895 -0.00002 -0.00048 -0.00037 -0.00085 1.88810 A20 1.89559 0.00000 0.00121 -0.00055 0.00066 1.89625 A21 1.82036 0.00000 -0.00020 0.00008 -0.00012 1.82025 A22 2.02999 -0.00002 -0.00150 0.00122 -0.00033 2.02966 A23 2.13098 0.00002 -0.00025 0.00053 0.00022 2.13120 A24 2.12221 0.00000 0.00193 -0.00175 0.00011 2.12232 A25 1.91934 0.00002 -0.00171 0.00192 0.00021 1.91955 A26 1.93102 -0.00002 0.00065 -0.00080 -0.00015 1.93087 A27 1.91828 -0.00002 0.00032 -0.00073 -0.00042 1.91786 A28 1.91892 -0.00001 -0.00057 0.00034 -0.00023 1.91869 A29 1.91079 -0.00001 -0.00007 -0.00015 -0.00022 1.91057 A30 1.86473 0.00003 0.00147 -0.00066 0.00082 1.86554 D1 -3.06744 0.00000 0.00206 0.00141 0.00348 -3.06396 D2 0.07431 0.00001 0.00188 0.00110 0.00297 0.07728 D3 -0.94425 -0.00000 0.00063 0.00259 0.00323 -0.94103 D4 2.19750 0.00000 0.00045 0.00228 0.00273 2.20022 D5 1.11095 0.00001 0.00303 0.00085 0.00388 1.11483 D6 -2.03049 0.00002 0.00285 0.00053 0.00338 -2.02711 D7 -3.08984 0.00001 0.00465 0.00282 0.00747 -3.08237 D8 -0.92491 0.00003 0.00590 0.00304 0.00894 -0.91596 D9 1.04139 0.00002 0.00603 0.00268 0.00871 1.05010 D10 0.05159 0.00000 0.00484 0.00314 0.00798 0.05957 D11 2.21653 0.00002 0.00609 0.00336 0.00945 2.22597 D12 -2.10036 0.00002 0.00622 0.00300 0.00921 -2.09115 D13 -3.09534 0.00004 0.00689 0.00248 0.00937 -3.08597 D14 -0.96572 0.00002 0.00552 0.00252 0.00804 -0.95768 D15 1.04479 0.00002 0.00525 0.00255 0.00780 1.05259 D16 1.04479 0.00002 0.00525 0.00255 0.00780 1.05259 D17 -3.10877 -0.00000 0.00388 0.00258 0.00646 -3.10231 D18 -1.09827 -0.00001 0.00361 0.00261 0.00623 -1.09204 D19 -0.96572 0.00002 0.00552 0.00252 0.00804 -0.95768 D20 1.16391 0.00000 0.00414 0.00256 0.00670 1.17061 D21 -3.10877 -0.00000 0.00388 0.00258 0.00646 -3.10231 D22 -3.08984 0.00001 0.00465 0.00282 0.00747 -3.08237 D23 0.05159 0.00000 0.00484 0.00314 0.00798 0.05957 D24 1.04139 0.00002 0.00603 0.00268 0.00871 1.05010 D25 -2.10036 0.00002 0.00622 0.00300 0.00921 -2.09115 D26 -0.92491 0.00003 0.00590 0.00304 0.00894 -0.91596 D27 2.21653 0.00002 0.00609 0.00336 0.00945 2.22597 D28 -3.06744 0.00000 0.00206 0.00141 0.00348 -3.06396 D29 -0.94425 -0.00000 0.00063 0.00259 0.00323 -0.94103 D30 1.11095 0.00001 0.00303 0.00085 0.00388 1.11483 D31 0.07431 0.00001 0.00188 0.00110 0.00297 0.07728 D32 2.19750 0.00000 0.00045 0.00228 0.00273 2.20022 D33 -2.03049 0.00002 0.00285 0.00053 0.00338 -2.02711 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.036314 0.001800 NO RMS Displacement 0.009676 0.001200 NO Predicted change in Energy=-3.826633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000156 -0.007513 0.000268 2 6 0 0.001162 0.011900 1.514518 3 6 0 1.363118 0.000786 2.186168 4 6 0 1.297997 -0.061138 3.703639 5 6 0 2.656901 0.004909 4.378307 6 6 0 2.664414 -0.132360 5.886429 7 1 0 3.674148 0.007706 6.267608 8 1 0 1.989272 0.596357 6.342921 9 1 0 2.301359 -1.124155 6.171612 10 8 0 3.681447 0.159124 3.749563 11 1 0 0.682080 0.755525 4.095092 12 1 0 0.785600 -0.969702 4.036617 13 1 0 1.944521 -0.835812 1.784937 14 1 0 1.911521 0.891497 1.861492 15 8 0 -1.030409 0.035359 2.150211 16 1 0 -1.018959 0.081807 -0.371939 17 1 0 0.614022 0.805536 -0.395924 18 1 0 0.439083 -0.942329 -0.360265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514375 0.000000 3 C 2.576188 1.518605 0.000000 4 C 3.924669 2.545460 1.520129 0.000000 5 C 5.121262 3.905673 2.545460 1.518605 0.000000 6 C 6.462384 5.121262 3.924669 2.576188 1.514375 7 H 7.265004 6.006888 4.690315 3.496394 2.145753 8 H 6.674708 5.254298 4.245629 2.806416 2.157602 9 H 6.680519 5.316959 4.246122 2.868385 2.148753 10 O 5.257297 4.308317 2.800701 2.394047 1.211939 11 H 4.220812 2.770557 2.162737 1.095229 2.131561 12 H 4.223190 2.817777 2.167840 1.094949 2.137378 13 H 2.766386 2.137378 1.094949 2.167840 2.817777 14 H 2.815471 2.131561 1.095229 2.162737 2.770557 15 O 2.384431 1.211939 2.394047 2.800701 4.308317 16 H 1.088337 2.145753 3.496394 4.690315 6.006888 17 H 1.093266 2.157602 2.806416 4.245629 5.254298 18 H 1.093982 2.148753 2.868385 4.246122 5.316959 6 7 8 9 10 6 C 0.000000 7 H 1.088337 0.000000 8 H 1.093266 1.786334 0.000000 9 H 1.093982 1.781818 1.756959 0.000000 10 O 2.384431 2.522604 3.127320 3.068838 0.000000 11 H 2.815471 3.772470 2.605153 3.235305 3.077545 12 H 2.766386 3.778406 3.036512 2.622896 3.121310 13 H 4.223190 4.878265 4.777900 4.410600 2.804740 14 H 4.220812 4.827193 4.491810 4.774093 2.689576 15 O 5.257297 6.251926 5.197308 5.349469 4.977432 16 H 7.265004 8.131072 7.375877 7.436189 6.251926 17 H 6.674708 7.375877 6.880923 7.050060 5.197308 18 H 6.680519 7.436189 7.050060 6.794597 5.349469 11 12 13 14 15 11 H 0.000000 12 H 1.729319 0.000000 13 H 3.076187 2.535959 0.000000 14 H 2.553230 3.076187 1.729319 0.000000 15 O 2.689576 2.804740 3.121310 3.077545 0.000000 16 H 4.827193 4.878265 3.778406 3.772470 2.522604 17 H 4.491810 4.777900 3.036512 2.605153 3.127320 18 H 4.774093 4.410600 2.622896 3.235305 3.068838 16 17 18 16 H 0.000000 17 H 1.786334 0.000000 18 H 1.781818 1.756959 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.430296 3.202413 0.065550 2 6 0 0.367902 1.917868 -0.012912 3 6 0 -0.430296 0.626533 0.025729 4 6 0 0.430296 -0.626533 0.025729 5 6 0 -0.367902 -1.917868 -0.012912 6 6 0 0.430296 -3.202413 0.065550 7 1 0 -0.231231 -4.058955 -0.049320 8 1 0 1.204061 -3.222889 -0.706524 9 1 0 0.942327 -3.263994 1.030344 10 8 0 -1.576545 -1.925672 -0.101886 11 1 0 1.114746 -0.622163 -0.829278 12 1 0 1.089597 -0.648499 0.899658 13 1 0 -1.089597 0.648499 0.899658 14 1 0 -1.114746 0.622163 -0.829278 15 8 0 1.576545 1.925672 -0.101886 16 1 0 0.231231 4.058955 -0.049320 17 1 0 -1.204061 3.222889 -0.706524 18 1 0 -0.942327 3.263994 1.030344 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0520101 0.9117944 0.7883431 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.2850341255 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.52D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000067 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.238998186 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0041 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 -0.000075562 0.000032410 0.000013449 2 6 0.000090495 0.000010705 -0.000022101 3 6 0.000015474 -0.000015319 0.000003814 4 6 -0.000014230 -0.000016147 -0.000005044 5 6 -0.000090989 0.000001781 0.000022590 6 6 0.000072730 0.000039216 -0.000010648 7 1 -0.000044493 -0.000010321 -0.000034680 8 1 -0.000036763 -0.000029072 0.000020575 9 1 -0.000011984 -0.000007834 0.000016603 10 8 0.000051719 0.000017445 -0.000060170 11 1 0.000004271 0.000014375 -0.000020666 12 1 0.000018081 -0.000009318 0.000016029 13 1 -0.000017339 -0.000009436 -0.000016763 14 1 -0.000005328 0.000012338 0.000021710 15 8 -0.000052748 0.000008568 0.000061187 16 1 0.000045275 -0.000009454 0.000033906 17 1 0.000038877 -0.000024390 -0.000022666 18 1 0.000012513 -0.000005547 -0.000017126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090989 RMS 0.000033629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077062 RMS 0.000026670 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.93D-06 DEPred=-3.83D-07 R= 7.65D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 3.5404D-01 1.1783D-01 Trust test= 7.65D+00 RLast= 3.93D-02 DXMaxT set to 2.11D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00025 0.00508 0.00518 0.00539 0.00559 Eigenvalues --- 0.00567 0.02818 0.03902 0.03917 0.05302 Eigenvalues --- 0.05451 0.07205 0.07289 0.07358 0.07847 Eigenvalues --- 0.09698 0.09701 0.13026 0.13229 0.16000 Eigenvalues --- 0.16000 0.16000 0.16060 0.16431 0.17056 Eigenvalues --- 0.21867 0.22803 0.25000 0.25000 0.25364 Eigenvalues --- 0.25506 0.30361 0.30490 0.30785 0.30791 Eigenvalues --- 0.32610 0.33260 0.33335 0.33520 0.33642 Eigenvalues --- 0.34067 0.34068 0.34390 0.34391 0.34460 Eigenvalues --- 0.39910 0.98192 1.05088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.82430983D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.73562 -0.05448 -0.20990 Iteration 1 RMS(Cart)= 0.06401818 RMS(Int)= 0.00229165 Iteration 2 RMS(Cart)= 0.00265037 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 ClnCor: largest displacement from symmetrization is 9.92D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 -0.00001 0.00037 0.00040 0.00077 2.86252 R2 2.05666 -0.00005 0.00063 0.00017 0.00080 2.05746 R3 2.06597 0.00001 -0.00008 -0.00020 -0.00028 2.06569 R4 2.06733 0.00002 -0.00007 -0.00018 -0.00025 2.06708 R5 2.86975 -0.00007 0.00094 0.00042 0.00136 2.87111 R6 2.29023 0.00008 -0.00055 -0.00054 -0.00109 2.28914 R7 2.87263 -0.00005 0.00027 -0.00024 0.00003 2.87266 R8 2.06915 0.00000 -0.00017 -0.00024 -0.00041 2.06874 R9 2.06968 0.00000 0.00028 0.00043 0.00072 2.07040 R10 2.86975 -0.00007 0.00094 0.00042 0.00136 2.87111 R11 2.06968 0.00000 0.00028 0.00043 0.00072 2.07040 R12 2.06915 0.00000 -0.00017 -0.00024 -0.00041 2.06874 R13 2.86175 -0.00001 0.00037 0.00040 0.00077 2.86252 R14 2.29023 0.00008 -0.00055 -0.00054 -0.00109 2.28914 R15 2.05666 -0.00005 0.00063 0.00017 0.00080 2.05746 R16 2.06597 0.00001 -0.00008 -0.00020 -0.00028 2.06569 R17 2.06733 0.00002 -0.00007 -0.00018 -0.00025 2.06708 A1 1.91955 -0.00002 0.00020 0.00019 0.00039 1.91995 A2 1.93087 0.00003 -0.00021 0.00048 0.00027 1.93114 A3 1.91786 0.00001 -0.00079 -0.00128 -0.00207 1.91579 A4 1.91869 0.00002 -0.00054 0.00009 -0.00045 1.91825 A5 1.91057 0.00000 -0.00045 -0.00080 -0.00126 1.90931 A6 1.86554 -0.00004 0.00183 0.00131 0.00314 1.86868 A7 2.02966 0.00000 -0.00086 -0.00106 -0.00193 2.02774 A8 2.12232 0.00003 0.00048 0.00088 0.00135 2.12367 A9 2.13120 -0.00003 0.00040 0.00018 0.00057 2.13177 A10 1.98601 -0.00005 0.00075 0.00009 0.00081 1.98682 A11 1.89625 0.00001 0.00147 0.00259 0.00405 1.90030 A12 1.88810 0.00001 -0.00176 -0.00316 -0.00493 1.88317 A13 1.93630 0.00002 0.00113 0.00258 0.00369 1.93999 A14 1.92891 0.00000 -0.00144 -0.00261 -0.00407 1.92484 A15 1.82025 0.00000 -0.00026 0.00050 0.00025 1.82050 A16 1.98601 -0.00005 0.00075 0.00009 0.00081 1.98682 A17 1.92891 0.00000 -0.00144 -0.00261 -0.00407 1.92484 A18 1.93630 0.00002 0.00113 0.00258 0.00369 1.93999 A19 1.88810 0.00001 -0.00176 -0.00316 -0.00493 1.88317 A20 1.89625 0.00001 0.00147 0.00259 0.00405 1.90030 A21 1.82025 0.00000 -0.00026 0.00050 0.00025 1.82050 A22 2.02966 0.00000 -0.00086 -0.00106 -0.00193 2.02774 A23 2.13120 -0.00003 0.00040 0.00018 0.00057 2.13177 A24 2.12232 0.00003 0.00048 0.00088 0.00135 2.12367 A25 1.91955 -0.00002 0.00020 0.00019 0.00039 1.91995 A26 1.93087 0.00003 -0.00021 0.00048 0.00027 1.93114 A27 1.91786 0.00001 -0.00079 -0.00128 -0.00207 1.91579 A28 1.91869 0.00002 -0.00054 0.00009 -0.00045 1.91825 A29 1.91057 0.00000 -0.00045 -0.00080 -0.00126 1.90931 A30 1.86554 -0.00004 0.00183 0.00131 0.00314 1.86868 D1 -3.06396 0.00000 0.00717 0.01800 0.02517 -3.03879 D2 0.07728 -0.00000 0.00624 0.01558 0.02182 0.09910 D3 -0.94103 0.00002 0.00648 0.01857 0.02505 -0.91597 D4 2.20022 0.00002 0.00556 0.01614 0.02170 2.22192 D5 1.11483 0.00001 0.00811 0.01969 0.02780 1.14263 D6 -2.02711 0.00001 0.00718 0.01726 0.02444 -2.00266 D7 -3.08237 0.00000 0.01560 0.03285 0.04845 -3.03393 D8 -0.91596 0.00001 0.01871 0.03823 0.05695 -0.85902 D9 1.05010 0.00003 0.01826 0.03850 0.05676 1.10686 D10 0.05957 0.00000 0.01654 0.03528 0.05182 0.11138 D11 2.22597 0.00001 0.01964 0.04067 0.06031 2.28629 D12 -2.09115 0.00003 0.01919 0.04094 0.06013 -2.03102 D13 -3.08597 0.00003 0.01965 0.04245 0.06210 -3.02387 D14 -0.95768 0.00001 0.01679 0.03641 0.05321 -0.90447 D15 1.05259 0.00003 0.01628 0.03698 0.05326 1.10585 D16 1.05259 0.00003 0.01628 0.03698 0.05326 1.10585 D17 -3.10231 0.00001 0.01343 0.03094 0.04437 -3.05794 D18 -1.09204 0.00003 0.01292 0.03151 0.04442 -1.04762 D19 -0.95768 0.00001 0.01679 0.03641 0.05321 -0.90447 D20 1.17061 -0.00001 0.01394 0.03037 0.04432 1.21493 D21 -3.10231 0.00001 0.01343 0.03094 0.04437 -3.05794 D22 -3.08237 0.00000 0.01560 0.03285 0.04845 -3.03393 D23 0.05957 0.00000 0.01654 0.03528 0.05182 0.11138 D24 1.05010 0.00003 0.01826 0.03850 0.05676 1.10686 D25 -2.09115 0.00003 0.01919 0.04094 0.06013 -2.03102 D26 -0.91596 0.00001 0.01871 0.03823 0.05695 -0.85902 D27 2.22597 0.00001 0.01964 0.04067 0.06031 2.28629 D28 -3.06396 0.00000 0.00717 0.01800 0.02517 -3.03879 D29 -0.94103 0.00002 0.00648 0.01857 0.02505 -0.91597 D30 1.11483 0.00001 0.00811 0.01969 0.02780 1.14263 D31 0.07728 -0.00000 0.00624 0.01558 0.02182 0.09910 D32 2.20022 0.00002 0.00556 0.01614 0.02170 2.22192 D33 -2.02711 0.00001 0.00718 0.01726 0.02444 -2.00266 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.237463 0.001800 NO RMS Displacement 0.064279 0.001200 NO Predicted change in Energy=-9.720618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000148 -0.029750 0.001425 2 6 0 0.002227 0.053402 1.513919 3 6 0 1.363680 -0.000932 2.186113 4 6 0 1.297571 -0.062894 3.703558 5 6 0 2.652570 0.046025 4.382138 6 6 0 2.666157 -0.154371 5.883542 7 1 0 3.661141 0.046785 6.277167 8 1 0 1.935594 0.499910 6.366343 9 1 0 2.382406 -1.183519 6.121969 10 8 0 3.666252 0.283317 3.762837 11 1 0 0.662179 0.742008 4.089264 12 1 0 0.805508 -0.980965 4.040384 13 1 0 1.925552 -0.848281 1.780241 14 1 0 1.932444 0.879177 1.866309 15 8 0 -1.025094 0.161019 2.146709 16 1 0 -1.009103 0.122415 -0.378381 17 1 0 0.675064 0.715742 -0.426630 18 1 0 0.363121 -1.011588 -0.315653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514780 0.000000 3 C 2.575601 1.519327 0.000000 4 C 3.923132 2.546755 1.520147 0.000000 5 C 5.121845 3.905260 2.546755 1.519327 0.000000 6 C 6.459413 5.121845 3.923132 2.575601 1.514780 7 H 7.266074 6.006349 4.692262 3.495991 2.146707 8 H 6.673816 5.242451 4.248793 2.795396 2.158040 9 H 6.668493 5.331918 4.234061 2.877738 2.147505 10 O 5.262007 4.305296 2.805119 2.394582 1.211360 11 H 4.212447 2.746291 2.160103 1.095609 2.128808 12 H 4.226947 2.845734 2.170332 1.094730 2.140827 13 H 2.746362 2.140827 1.094730 2.170332 2.845734 14 H 2.835288 2.128808 1.095609 2.160103 2.746291 15 O 2.385194 1.211360 2.394582 2.805119 4.305296 16 H 1.088760 2.146707 3.495991 4.692262 6.006349 17 H 1.093116 2.158040 2.795396 4.248793 5.242451 18 H 1.093850 2.147505 2.877738 4.234061 5.331918 6 7 8 9 10 6 C 0.000000 7 H 1.088760 0.000000 8 H 1.093116 1.786277 0.000000 9 H 1.093850 1.781263 1.758776 0.000000 10 O 2.385194 2.525436 3.133741 3.060290 0.000000 11 H 2.835288 3.776775 2.620169 3.286141 3.056372 12 H 2.746362 3.770160 2.979961 2.619281 3.139952 13 H 4.226947 4.902627 4.780172 4.378550 2.870755 14 H 4.212447 4.810087 4.515989 4.750560 2.637794 15 O 5.262007 6.247762 5.165833 5.405694 4.963421 16 H 7.266074 8.131004 7.369196 7.447305 6.247762 17 H 6.673816 7.369196 6.912307 7.028966 5.165833 18 H 6.668493 7.447305 7.028966 6.749077 5.405694 11 12 13 14 15 11 H 0.000000 12 H 1.729615 0.000000 13 H 3.075178 2.525936 0.000000 14 H 2.563965 3.075178 1.729615 0.000000 15 O 2.637794 2.870755 3.139952 3.056372 0.000000 16 H 4.810087 4.902627 3.770160 3.776775 2.525436 17 H 4.515989 4.780172 2.979961 2.620169 3.133741 18 H 4.750560 4.378550 2.619281 3.286141 3.060290 16 17 18 16 H 0.000000 17 H 1.786277 0.000000 18 H 1.781263 1.758776 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.431249 3.200785 0.118780 2 6 0 0.362780 1.918633 -0.023213 3 6 0 -0.431249 0.625889 0.058539 4 6 0 0.431249 -0.625889 0.058539 5 6 0 -0.362780 -1.918633 -0.023213 6 6 0 0.431249 -3.200785 0.118780 7 1 0 -0.213772 -4.059878 -0.058153 8 1 0 1.269915 -3.214392 -0.582188 9 1 0 0.853462 -3.264830 1.125827 10 8 0 -1.561720 -1.928709 -0.195934 11 1 0 1.129781 -0.605866 -0.785268 12 1 0 1.075904 -0.661451 0.942614 13 1 0 -1.075904 0.661451 0.942614 14 1 0 -1.129781 0.605866 -0.785268 15 8 0 1.561720 1.928709 -0.195934 16 1 0 0.213772 4.059878 -0.058153 17 1 0 -1.269915 3.214392 -0.582188 18 1 0 -0.853462 3.264830 1.125827 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0490762 0.9099863 0.7901356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.2589178802 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.67D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000998 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.239010012 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0041 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 -0.000704771 0.000377161 0.000229524 2 6 0.001015627 -0.000259571 -0.000432778 3 6 -0.000101186 0.000254861 -0.000063624 4 6 0.000080973 0.000256306 0.000083616 5 6 -0.000990661 -0.000371790 0.000408085 6 6 0.000672131 0.000448298 -0.000197240 7 1 -0.000220261 -0.000090892 -0.000166748 8 1 -0.000206157 -0.000211486 0.000097325 9 1 -0.000151743 -0.000031351 0.000107295 10 8 0.000594645 0.000120880 -0.000344926 11 1 0.000021889 -0.000017385 -0.000083701 12 1 0.000101140 -0.000102152 -0.000013779 13 1 -0.000092728 -0.000110570 0.000005459 14 1 -0.000020192 -0.000025530 0.000082023 15 8 -0.000601258 0.000046356 0.000351467 16 1 0.000227255 -0.000085969 0.000159831 17 1 0.000221888 -0.000186339 -0.000112884 18 1 0.000153411 -0.000010827 -0.000108945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015627 RMS 0.000321437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697535 RMS 0.000157535 Search for a local minimum. Step number 6 out of a maximum of 90 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= -1.18D-05 DEPred=-9.72D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 3.5404D-01 7.8183D-01 Trust test= 1.22D+00 RLast= 2.61D-01 DXMaxT set to 3.54D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00018 0.00511 0.00518 0.00539 0.00559 Eigenvalues --- 0.00594 0.02804 0.03895 0.03923 0.05304 Eigenvalues --- 0.05458 0.07206 0.07297 0.07368 0.08451 Eigenvalues --- 0.09705 0.09730 0.13032 0.13263 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.16436 0.17330 Eigenvalues --- 0.21869 0.22787 0.25000 0.25000 0.25486 Eigenvalues --- 0.26991 0.30416 0.30490 0.30791 0.30987 Eigenvalues --- 0.32642 0.33260 0.33394 0.33520 0.33575 Eigenvalues --- 0.34067 0.34068 0.34390 0.34400 0.34460 Eigenvalues --- 0.43032 0.98192 1.16927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.31695769D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.55004 -0.55004 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03533507 RMS(Int)= 0.00072728 Iteration 2 RMS(Cart)= 0.00081788 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000409 ClnCor: largest displacement from symmetrization is 2.06D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86252 -0.00017 0.00042 -0.00048 -0.00005 2.86246 R2 2.05746 -0.00028 0.00044 -0.00047 -0.00003 2.05743 R3 2.06569 0.00005 -0.00016 0.00004 -0.00012 2.06557 R4 2.06708 0.00009 -0.00014 0.00014 0.00000 2.06708 R5 2.87111 -0.00032 0.00075 -0.00047 0.00029 2.87140 R6 2.28914 0.00070 -0.00060 0.00047 -0.00013 2.28901 R7 2.87266 -0.00011 0.00002 -0.00002 0.00000 2.87266 R8 2.06874 0.00004 -0.00023 0.00004 -0.00019 2.06855 R9 2.07040 -0.00005 0.00039 -0.00008 0.00032 2.07072 R10 2.87111 -0.00032 0.00075 -0.00047 0.00029 2.87140 R11 2.07040 -0.00005 0.00039 -0.00008 0.00032 2.07072 R12 2.06874 0.00004 -0.00023 0.00004 -0.00019 2.06855 R13 2.86252 -0.00017 0.00042 -0.00048 -0.00005 2.86246 R14 2.28914 0.00070 -0.00060 0.00047 -0.00013 2.28901 R15 2.05746 -0.00028 0.00044 -0.00047 -0.00003 2.05743 R16 2.06569 0.00005 -0.00016 0.00004 -0.00012 2.06557 R17 2.06708 0.00009 -0.00014 0.00014 0.00000 2.06708 A1 1.91995 -0.00008 0.00022 0.00002 0.00024 1.92018 A2 1.93114 0.00015 0.00015 0.00059 0.00074 1.93188 A3 1.91579 0.00006 -0.00114 -0.00011 -0.00125 1.91454 A4 1.91825 0.00009 -0.00024 0.00084 0.00060 1.91884 A5 1.90931 0.00002 -0.00069 0.00005 -0.00064 1.90867 A6 1.86868 -0.00025 0.00173 -0.00144 0.00029 1.86897 A7 2.02774 0.00025 -0.00106 0.00076 -0.00030 2.02743 A8 2.12367 -0.00014 0.00074 -0.00055 0.00019 2.12386 A9 2.13177 -0.00011 0.00031 -0.00021 0.00011 2.13188 A10 1.98682 -0.00009 0.00045 -0.00006 0.00038 1.98720 A11 1.90030 -0.00001 0.00223 -0.00034 0.00187 1.90217 A12 1.88317 0.00007 -0.00271 0.00045 -0.00226 1.88090 A13 1.93999 0.00003 0.00203 -0.00031 0.00171 1.94169 A14 1.92484 -0.00002 -0.00224 -0.00023 -0.00247 1.92237 A15 1.82050 0.00004 0.00014 0.00056 0.00071 1.82121 A16 1.98682 -0.00009 0.00045 -0.00006 0.00038 1.98720 A17 1.92484 -0.00002 -0.00224 -0.00023 -0.00247 1.92237 A18 1.93999 0.00003 0.00203 -0.00031 0.00171 1.94169 A19 1.88317 0.00007 -0.00271 0.00045 -0.00226 1.88090 A20 1.90030 -0.00001 0.00223 -0.00034 0.00187 1.90217 A21 1.82050 0.00004 0.00014 0.00056 0.00071 1.82121 A22 2.02774 0.00025 -0.00106 0.00076 -0.00030 2.02743 A23 2.13177 -0.00011 0.00031 -0.00021 0.00011 2.13188 A24 2.12367 -0.00014 0.00074 -0.00055 0.00019 2.12386 A25 1.91995 -0.00008 0.00022 0.00002 0.00024 1.92018 A26 1.93114 0.00015 0.00015 0.00059 0.00074 1.93188 A27 1.91579 0.00006 -0.00114 -0.00011 -0.00125 1.91454 A28 1.91825 0.00009 -0.00024 0.00084 0.00060 1.91884 A29 1.90931 0.00002 -0.00069 0.00005 -0.00064 1.90867 A30 1.86868 -0.00025 0.00173 -0.00144 0.00029 1.86897 D1 -3.03879 -0.00001 0.01385 0.00306 0.01691 -3.02189 D2 0.09910 -0.00004 0.01200 0.00255 0.01455 0.11365 D3 -0.91597 0.00015 0.01378 0.00452 0.01830 -0.89767 D4 2.22192 0.00013 0.01194 0.00401 0.01595 2.23787 D5 1.14263 -0.00002 0.01529 0.00305 0.01834 1.16097 D6 -2.00266 -0.00004 0.01345 0.00254 0.01598 -1.98668 D7 -3.03393 -0.00002 0.02665 -0.00237 0.02428 -3.00965 D8 -0.85902 -0.00006 0.03132 -0.00309 0.02824 -0.83078 D9 1.10686 0.00002 0.03122 -0.00237 0.02884 1.13570 D10 0.11138 0.00001 0.02850 -0.00185 0.02665 0.13803 D11 2.28629 -0.00003 0.03318 -0.00257 0.03061 2.31690 D12 -2.03102 0.00005 0.03307 -0.00186 0.03121 -1.99981 D13 -3.02387 -0.00004 0.03416 0.00072 0.03488 -2.98899 D14 -0.90447 -0.00002 0.02927 0.00110 0.03037 -0.87410 D15 1.10585 0.00003 0.02929 0.00147 0.03076 1.13661 D16 1.10585 0.00003 0.02929 0.00147 0.03076 1.13661 D17 -3.05794 0.00004 0.02441 0.00185 0.02626 -3.03168 D18 -1.04762 0.00010 0.02443 0.00222 0.02664 -1.02098 D19 -0.90447 -0.00002 0.02927 0.00110 0.03037 -0.87410 D20 1.21493 -0.00001 0.02438 0.00148 0.02587 1.24079 D21 -3.05794 0.00004 0.02441 0.00185 0.02626 -3.03168 D22 -3.03393 -0.00002 0.02665 -0.00237 0.02428 -3.00965 D23 0.11138 0.00001 0.02850 -0.00185 0.02665 0.13803 D24 1.10686 0.00002 0.03122 -0.00237 0.02884 1.13570 D25 -2.03102 0.00005 0.03307 -0.00186 0.03121 -1.99981 D26 -0.85902 -0.00006 0.03132 -0.00309 0.02824 -0.83078 D27 2.28629 -0.00003 0.03318 -0.00257 0.03061 2.31690 D28 -3.03879 -0.00001 0.01385 0.00306 0.01691 -3.02189 D29 -0.91597 0.00015 0.01378 0.00452 0.01830 -0.89767 D30 1.14263 -0.00002 0.01529 0.00305 0.01834 1.16097 D31 0.09910 -0.00004 0.01200 0.00255 0.01455 0.11365 D32 2.22192 0.00013 0.01194 0.00401 0.01595 2.23787 D33 -2.00266 -0.00004 0.01345 0.00254 0.01598 -1.98668 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.125081 0.001800 NO RMS Displacement 0.035386 0.001200 NO Predicted change in Energy=-3.731357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000881 -0.039715 0.002602 2 6 0 0.004500 0.075030 1.512991 3 6 0 1.364512 -0.003606 2.186041 4 6 0 1.296953 -0.065623 3.703420 5 6 0 2.648601 0.067268 4.384742 6 6 0 2.667669 -0.164125 5.881593 7 1 0 3.651593 0.073004 6.282874 8 1 0 1.906645 0.444933 6.376218 9 1 0 2.431189 -1.210381 6.095919 10 8 0 3.654654 0.348320 3.771477 11 1 0 0.650122 0.732197 4.085279 12 1 0 0.816873 -0.989345 4.041768 13 1 0 1.914879 -0.857398 1.778174 14 1 0 1.945249 0.870067 1.869554 15 8 0 -1.018684 0.227209 2.143200 16 1 0 -1.001670 0.149670 -0.381997 17 1 0 0.708228 0.664156 -0.440673 18 1 0 0.316688 -1.044162 -0.291927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514751 0.000000 3 C 2.575462 1.519478 0.000000 4 C 3.921874 2.547194 1.520148 0.000000 5 C 5.121948 3.903625 2.547194 1.519478 0.000000 6 C 6.457490 5.121948 3.921874 2.575462 1.514751 7 H 7.266023 6.004421 4.692617 3.495301 2.146842 8 H 6.670571 5.235070 4.248845 2.788591 2.158496 9 H 6.664377 5.342689 4.228623 2.884616 2.146574 10 O 5.264781 4.301055 2.807528 2.394731 1.211292 11 H 4.205699 2.732281 2.158441 1.095776 2.127376 12 H 4.229111 2.861391 2.171477 1.094632 2.142263 13 H 2.737041 2.142263 1.094632 2.171477 2.861391 14 H 2.846162 2.127376 1.095776 2.158441 2.732281 15 O 2.385232 1.211292 2.394731 2.807528 4.301055 16 H 1.088744 2.146842 3.495301 4.692617 6.004421 17 H 1.093052 2.158496 2.788591 4.248845 5.235070 18 H 1.093851 2.146574 2.884616 4.228623 5.342689 6 7 8 9 10 6 C 0.000000 7 H 1.088744 0.000000 8 H 1.093052 1.786586 0.000000 9 H 1.093851 1.780847 1.758914 0.000000 10 O 2.385232 2.526445 3.138399 3.054414 0.000000 11 H 2.846162 3.777935 2.628645 3.314888 3.045168 12 H 2.737041 3.766534 2.948629 2.621909 3.148874 13 H 4.229111 4.916722 4.778927 4.362808 2.907548 14 H 4.205699 4.798365 4.526836 4.735669 2.609903 15 O 5.264781 6.242769 5.150086 5.439878 4.950358 16 H 7.266023 8.128914 7.363352 7.456383 6.242769 17 H 6.670571 7.363352 6.924902 7.014950 5.150086 18 H 6.664377 7.456383 7.014950 6.730773 5.439878 11 12 13 14 15 11 H 0.000000 12 H 1.730147 0.000000 13 H 3.073948 2.519302 0.000000 14 H 2.570175 3.073948 1.730147 0.000000 15 O 2.609903 2.907548 3.148874 3.045168 0.000000 16 H 4.798365 4.916722 3.766534 3.777935 2.526445 17 H 4.526836 4.778927 2.948629 2.628645 3.138399 18 H 4.735669 4.362808 2.621909 3.314888 3.054414 16 17 18 16 H 0.000000 17 H 1.786586 0.000000 18 H 1.780847 1.758914 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.432425 3.199657 0.144923 2 6 0 0.357418 1.918808 -0.028413 3 6 0 -0.432425 0.625077 0.077514 4 6 0 0.432425 -0.625077 0.077514 5 6 0 -0.357418 -1.918808 -0.028413 6 6 0 0.432425 -3.199657 0.144923 7 1 0 -0.200334 -4.059517 -0.068663 8 1 0 1.305599 -3.206864 -0.512555 9 1 0 0.802846 -3.268220 1.171859 10 8 0 -1.549065 -1.930520 -0.245364 11 1 0 1.138963 -0.595158 -0.759524 12 1 0 1.068085 -0.667768 0.967645 13 1 0 -1.068085 0.667768 0.967645 14 1 0 -1.138963 0.595158 -0.759524 15 8 0 1.549065 1.930520 -0.245364 16 1 0 0.200334 4.059517 -0.068663 17 1 0 -1.305599 3.206864 -0.512555 18 1 0 -0.802846 3.268220 1.171859 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0495806 0.9088425 0.7917643 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.2722899993 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.76D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000906 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.239015590 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0041 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 -0.000716301 0.000464223 0.000269134 2 6 0.001104955 -0.000257560 -0.000471048 3 6 -0.000112367 0.000307914 -0.000085021 4 6 0.000088003 0.000308244 0.000109119 5 6 -0.001079752 -0.000379818 0.000446120 6 6 0.000676639 0.000538820 -0.000229905 7 1 -0.000195481 -0.000102965 -0.000163811 8 1 -0.000218422 -0.000230248 0.000098835 9 1 -0.000156979 -0.000080712 0.000113488 10 8 0.000636087 0.000105614 -0.000368429 11 1 0.000024930 -0.000030787 -0.000077446 12 1 0.000114500 -0.000129117 -0.000014863 13 1 -0.000103917 -0.000138507 0.000004396 14 1 -0.000022186 -0.000038602 0.000074732 15 8 -0.000641295 0.000026083 0.000373579 16 1 0.000203494 -0.000099692 0.000155885 17 1 0.000235589 -0.000203901 -0.000115815 18 1 0.000162503 -0.000058988 -0.000118952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104955 RMS 0.000346628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739265 RMS 0.000167921 Search for a local minimum. Step number 7 out of a maximum of 90 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= -5.58D-06 DEPred=-3.73D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.9542D-01 4.3259D-01 Trust test= 1.50D+00 RLast= 1.44D-01 DXMaxT set to 4.33D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00019 0.00515 0.00518 0.00539 0.00559 Eigenvalues --- 0.00612 0.02839 0.03892 0.03922 0.05308 Eigenvalues --- 0.05449 0.07200 0.07298 0.07376 0.08201 Eigenvalues --- 0.09681 0.09706 0.13034 0.13240 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.16391 0.16937 Eigenvalues --- 0.21871 0.22790 0.24999 0.25000 0.25446 Eigenvalues --- 0.26793 0.30460 0.30490 0.30791 0.30969 Eigenvalues --- 0.32541 0.33260 0.33467 0.33513 0.33520 Eigenvalues --- 0.34067 0.34086 0.34390 0.34404 0.34460 Eigenvalues --- 0.39922 0.98192 1.07608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.00250255D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.87229 -2.00000 1.12771 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01091051 RMS(Int)= 0.00005275 Iteration 2 RMS(Cart)= 0.00007201 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001002 ClnCor: largest displacement from symmetrization is 4.82D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86246 -0.00020 -0.00091 -0.00015 -0.00106 2.86140 R2 2.05743 -0.00026 -0.00093 0.00016 -0.00077 2.05666 R3 2.06557 0.00007 0.00021 -0.00002 0.00020 2.06577 R4 2.06708 0.00013 0.00028 0.00025 0.00053 2.06761 R5 2.87140 -0.00036 -0.00129 0.00001 -0.00128 2.87012 R6 2.28901 0.00074 0.00112 -0.00012 0.00100 2.29001 R7 2.87266 -0.00008 -0.00004 0.00013 0.00009 2.87275 R8 2.06855 0.00005 0.00030 -0.00008 0.00022 2.06878 R9 2.07072 -0.00006 -0.00053 0.00031 -0.00023 2.07049 R10 2.87140 -0.00036 -0.00129 0.00001 -0.00128 2.87012 R11 2.07072 -0.00006 -0.00053 0.00031 -0.00023 2.07049 R12 2.06855 0.00005 0.00030 -0.00008 0.00022 2.06878 R13 2.86246 -0.00020 -0.00091 -0.00015 -0.00106 2.86140 R14 2.28901 0.00074 0.00112 -0.00012 0.00100 2.29001 R15 2.05743 -0.00026 -0.00093 0.00016 -0.00077 2.05666 R16 2.06557 0.00007 0.00021 -0.00002 0.00020 2.06577 R17 2.06708 0.00013 0.00028 0.00025 0.00053 2.06761 A1 1.92018 -0.00007 -0.00023 0.00023 -0.00001 1.92018 A2 1.93188 0.00016 0.00034 0.00098 0.00131 1.93319 A3 1.91454 0.00005 0.00125 -0.00154 -0.00029 1.91424 A4 1.91884 0.00010 0.00102 0.00075 0.00177 1.92061 A5 1.90867 0.00001 0.00086 -0.00083 0.00003 1.90870 A6 1.86897 -0.00025 -0.00329 0.00040 -0.00289 1.86608 A7 2.02743 0.00028 0.00191 -0.00032 0.00160 2.02903 A8 2.12386 -0.00016 -0.00136 0.00029 -0.00106 2.12280 A9 2.13188 -0.00012 -0.00055 0.00002 -0.00053 2.13135 A10 1.98720 -0.00010 -0.00059 0.00017 -0.00038 1.98682 A11 1.90217 -0.00002 -0.00293 0.00144 -0.00147 1.90070 A12 1.88090 0.00008 0.00358 -0.00202 0.00158 1.88249 A13 1.94169 0.00003 -0.00267 0.00172 -0.00093 1.94076 A14 1.92237 -0.00002 0.00243 -0.00219 0.00026 1.92263 A15 1.82121 0.00004 0.00034 0.00083 0.00114 1.82235 A16 1.98720 -0.00010 -0.00059 0.00017 -0.00038 1.98682 A17 1.92237 -0.00002 0.00243 -0.00219 0.00026 1.92263 A18 1.94169 0.00003 -0.00267 0.00172 -0.00093 1.94076 A19 1.88090 0.00008 0.00358 -0.00202 0.00158 1.88249 A20 1.90217 -0.00002 -0.00293 0.00144 -0.00147 1.90070 A21 1.82121 0.00004 0.00034 0.00083 0.00114 1.82235 A22 2.02743 0.00028 0.00191 -0.00032 0.00160 2.02903 A23 2.13188 -0.00012 -0.00055 0.00002 -0.00053 2.13135 A24 2.12386 -0.00016 -0.00136 0.00029 -0.00106 2.12280 A25 1.92018 -0.00007 -0.00023 0.00023 -0.00001 1.92018 A26 1.93188 0.00016 0.00034 0.00098 0.00131 1.93319 A27 1.91454 0.00005 0.00125 -0.00154 -0.00029 1.91424 A28 1.91884 0.00010 0.00102 0.00075 0.00177 1.92061 A29 1.90867 0.00001 0.00086 -0.00083 0.00003 1.90870 A30 1.86897 -0.00025 -0.00329 0.00040 -0.00289 1.86608 D1 -3.02189 -0.00003 -0.01364 0.01720 0.00356 -3.01833 D2 0.11365 -0.00003 -0.01191 0.01695 0.00503 0.11868 D3 -0.89767 0.00016 -0.01228 0.01894 0.00665 -0.89102 D4 2.23787 0.00015 -0.01056 0.01869 0.00813 2.24600 D5 1.16097 -0.00003 -0.01535 0.01906 0.00371 1.16468 D6 -1.98668 -0.00003 -0.01363 0.01881 0.00519 -1.98149 D7 -3.00965 -0.00001 -0.03346 0.02166 -0.01180 -3.02144 D8 -0.83078 -0.00006 -0.03959 0.02516 -0.01444 -0.84522 D9 1.13570 0.00002 -0.03885 0.02581 -0.01303 1.12267 D10 0.13803 -0.00001 -0.03519 0.02191 -0.01328 0.12475 D11 2.31690 -0.00006 -0.04132 0.02541 -0.01591 2.30098 D12 -1.99981 0.00002 -0.04058 0.02606 -0.01451 -2.01432 D13 -2.98899 -0.00005 -0.03960 0.03377 -0.00583 -2.99482 D14 -0.87410 -0.00003 -0.03351 0.02966 -0.00385 -0.87795 D15 1.13661 0.00003 -0.03323 0.03037 -0.00285 1.13376 D16 1.13661 0.00003 -0.03323 0.03037 -0.00285 1.13376 D17 -3.03168 0.00005 -0.02713 0.02626 -0.00088 -3.03256 D18 -1.02098 0.00011 -0.02685 0.02696 0.00012 -1.02085 D19 -0.87410 -0.00003 -0.03351 0.02966 -0.00385 -0.87795 D20 1.24079 -0.00001 -0.02742 0.02555 -0.00188 1.23892 D21 -3.03168 0.00005 -0.02713 0.02626 -0.00088 -3.03256 D22 -3.00965 -0.00001 -0.03346 0.02166 -0.01180 -3.02144 D23 0.13803 -0.00001 -0.03519 0.02191 -0.01328 0.12475 D24 1.13570 0.00002 -0.03885 0.02581 -0.01303 1.12267 D25 -1.99981 0.00002 -0.04058 0.02606 -0.01451 -2.01432 D26 -0.83078 -0.00006 -0.03959 0.02516 -0.01444 -0.84522 D27 2.31690 -0.00006 -0.04132 0.02541 -0.01591 2.30098 D28 -3.02189 -0.00003 -0.01364 0.01720 0.00356 -3.01833 D29 -0.89767 0.00016 -0.01228 0.01894 0.00665 -0.89102 D30 1.16097 -0.00003 -0.01535 0.01906 0.00371 1.16468 D31 0.11365 -0.00003 -0.01191 0.01695 0.00503 0.11868 D32 2.23787 0.00015 -0.01056 0.01869 0.00813 2.24600 D33 -1.98668 -0.00003 -0.01363 0.01881 0.00519 -1.98149 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.045369 0.001800 NO RMS Displacement 0.010909 0.001200 NO Predicted change in Energy=-5.219181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001244 -0.031355 0.002379 2 6 0 0.005004 0.067394 1.513331 3 6 0 1.364738 -0.007160 2.185882 4 6 0 1.297009 -0.069185 3.703300 5 6 0 2.648700 0.059666 4.383806 6 6 0 2.667373 -0.155805 5.882469 7 1 0 3.652142 0.081120 6.280679 8 1 0 1.907487 0.459038 6.371891 9 1 0 2.426411 -1.199032 6.107731 10 8 0 3.657737 0.324736 3.767293 11 1 0 0.651021 0.729051 4.085372 12 1 0 0.816767 -0.993324 4.040659 13 1 0 1.915302 -0.861430 1.778969 14 1 0 1.944601 0.866877 1.869213 15 8 0 -1.019884 0.203201 2.145523 16 1 0 -1.002850 0.157522 -0.379177 17 1 0 0.706290 0.677770 -0.435262 18 1 0 0.320520 -1.031585 -0.302803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514189 0.000000 3 C 2.575690 1.518802 0.000000 4 C 3.922207 2.546349 1.520195 0.000000 5 C 5.121269 3.902412 2.546349 1.518802 0.000000 6 C 6.458519 5.121269 3.922207 2.575690 1.514189 7 H 7.264773 6.002450 4.691201 3.494585 2.146038 8 H 6.667415 5.232440 4.246714 2.788024 2.159021 9 H 6.673253 5.345611 4.234219 2.886762 2.146078 10 O 5.262083 4.299887 2.805149 2.394223 1.211819 11 H 4.204106 2.733226 2.158579 1.095655 2.127877 12 H 4.231103 2.858578 2.170942 1.094750 2.140681 13 H 2.741978 2.140681 1.094750 2.170942 2.858578 14 H 2.842218 2.127877 1.095655 2.158579 2.733226 15 O 2.384473 1.211819 2.394223 2.805149 4.299887 16 H 1.088336 2.146038 3.494585 4.691201 6.002450 17 H 1.093156 2.159021 2.788024 4.246714 5.232440 18 H 1.094133 2.146078 2.886762 4.234219 5.345611 6 7 8 9 10 6 C 0.000000 7 H 1.088336 0.000000 8 H 1.093156 1.787446 0.000000 9 H 1.094133 1.780763 1.757344 0.000000 10 O 2.384473 2.525170 3.140914 3.052160 0.000000 11 H 2.842218 3.774376 2.622933 3.310506 3.050408 12 H 2.741978 3.769810 2.955278 2.627938 3.143743 13 H 4.231103 4.916340 4.778977 4.371886 2.897672 14 H 4.204106 4.795220 4.521263 4.739742 2.613706 15 O 5.262083 6.240372 5.147537 5.435284 4.952277 16 H 7.264773 8.125790 7.357845 7.461907 6.240372 17 H 6.667415 7.357845 6.915782 7.020823 5.147537 18 H 6.673253 7.461907 7.020823 6.749650 5.435284 11 12 13 14 15 11 H 0.000000 12 H 1.730910 0.000000 13 H 3.073684 2.517819 0.000000 14 H 2.569768 3.073684 1.730910 0.000000 15 O 2.613706 2.897672 3.143743 3.050408 0.000000 16 H 4.795220 4.916340 3.769810 3.774376 2.525170 17 H 4.521263 4.778977 2.955278 2.622933 3.140914 18 H 4.739742 4.371886 2.627938 3.310506 3.052160 16 17 18 16 H 0.000000 17 H 1.787446 0.000000 18 H 1.780763 1.757344 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.432463 3.200171 0.130731 2 6 0 0.357721 1.918135 -0.026622 3 6 0 -0.432463 0.625079 0.075237 4 6 0 0.432463 -0.625079 0.075237 5 6 0 -0.357721 -1.918135 -0.026622 6 6 0 0.432463 -3.200171 0.130731 7 1 0 -0.202688 -4.057836 -0.082499 8 1 0 1.301602 -3.203567 -0.532276 9 1 0 0.812304 -3.275608 1.154038 10 8 0 -1.552749 -1.928791 -0.227370 11 1 0 1.138380 -0.595833 -0.762191 12 1 0 1.067756 -0.666896 0.965816 13 1 0 -1.067756 0.666896 0.965816 14 1 0 -1.138380 0.595833 -0.762191 15 8 0 1.552749 1.928791 -0.227370 16 1 0 0.202688 4.057836 -0.082499 17 1 0 -1.301602 3.203567 -0.532276 18 1 0 -0.812304 3.275608 1.154038 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0531176 0.9097275 0.7915039 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3209138171 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.69D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000214 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.239024245 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0041 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 -0.000068901 0.000153619 0.000034796 2 6 0.000223668 -0.000077656 0.000002420 3 6 0.000011638 0.000163944 0.000015403 4 6 -0.000024575 0.000163216 -0.000002608 5 6 -0.000216856 -0.000094623 -0.000009158 6 6 0.000056467 0.000160817 -0.000022498 7 1 -0.000024367 -0.000024378 -0.000026602 8 1 -0.000039621 -0.000074897 0.000032880 9 1 0.000008742 -0.000033240 0.000020678 10 8 0.000156112 0.000002850 -0.000065761 11 1 -0.000010403 -0.000092175 0.000001991 12 1 0.000003665 -0.000009880 0.000038299 13 1 -0.000002993 -0.000007121 -0.000038964 14 1 0.000017631 -0.000090631 -0.000009141 15 8 -0.000155648 -0.000014604 0.000065302 16 1 0.000026295 -0.000024381 0.000024695 17 1 0.000045301 -0.000068747 -0.000038498 18 1 -0.000006158 -0.000032112 -0.000023234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223668 RMS 0.000077824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163984 RMS 0.000043969 Search for a local minimum. Step number 8 out of a maximum of 90 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= -8.66D-06 DEPred=-5.22D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 7.2752D-01 1.5975D-01 Trust test= 1.66D+00 RLast= 5.32D-02 DXMaxT set to 4.33D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00007 0.00281 0.00518 0.00531 0.00539 Eigenvalues --- 0.00559 0.02807 0.03849 0.03898 0.05309 Eigenvalues --- 0.05603 0.06741 0.07188 0.07380 0.07876 Eigenvalues --- 0.09700 0.09938 0.13030 0.13124 0.15872 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.16797 Eigenvalues --- 0.21873 0.22867 0.25000 0.25000 0.25330 Eigenvalues --- 0.25751 0.30146 0.30490 0.30791 0.30833 Eigenvalues --- 0.32113 0.33260 0.33300 0.33520 0.33679 Eigenvalues --- 0.34067 0.34078 0.34390 0.34460 0.34529 Eigenvalues --- 0.36906 0.97531 0.98192 Eigenvalue 1 is 7.18D-05 Eigenvector: D13 D16 D15 D14 D19 1 0.23940 0.21780 0.21780 0.21408 0.21408 D18 D17 D21 D20 D25 1 0.19620 0.19248 0.19248 0.18876 0.18519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.99490931D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.40352 1.72166 -2.00000 0.87482 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04660256 RMS(Int)= 0.00141461 Iteration 2 RMS(Cart)= 0.00152833 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 ClnCor: largest displacement from symmetrization is 5.42D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86140 0.00000 -0.00010 -0.00081 -0.00090 2.86050 R2 2.05666 -0.00004 -0.00027 -0.00021 -0.00048 2.05617 R3 2.06577 0.00000 -0.00001 -0.00004 -0.00005 2.06572 R4 2.06761 0.00003 -0.00010 0.00070 0.00060 2.06821 R5 2.87012 -0.00009 -0.00011 -0.00069 -0.00080 2.86932 R6 2.29001 0.00016 0.00022 0.00044 0.00066 2.29067 R7 2.87275 -0.00003 -0.00008 0.00028 0.00020 2.87295 R8 2.06878 0.00002 0.00002 -0.00003 -0.00001 2.06877 R9 2.07049 -0.00006 -0.00014 0.00024 0.00010 2.07059 R10 2.87012 -0.00009 -0.00011 -0.00069 -0.00080 2.86932 R11 2.07049 -0.00006 -0.00014 0.00024 0.00010 2.07059 R12 2.06878 0.00002 0.00002 -0.00003 -0.00001 2.06877 R13 2.86140 0.00000 -0.00010 -0.00081 -0.00090 2.86050 R14 2.29001 0.00016 0.00022 0.00044 0.00066 2.29067 R15 2.05666 -0.00004 -0.00027 -0.00021 -0.00048 2.05617 R16 2.06577 0.00000 -0.00001 -0.00004 -0.00005 2.06572 R17 2.06761 0.00003 -0.00010 0.00070 0.00060 2.06821 A1 1.92018 -0.00002 -0.00007 0.00034 0.00026 1.92044 A2 1.93319 0.00008 -0.00019 0.00303 0.00284 1.93603 A3 1.91424 -0.00000 0.00058 -0.00312 -0.00254 1.91171 A4 1.92061 0.00002 0.00000 0.00253 0.00253 1.92314 A5 1.90870 -0.00002 0.00036 -0.00183 -0.00147 1.90723 A6 1.86608 -0.00005 -0.00070 -0.00106 -0.00176 1.86433 A7 2.02903 0.00003 0.00039 0.00039 0.00078 2.02981 A8 2.12280 -0.00005 -0.00034 -0.00037 -0.00070 2.12210 A9 2.13135 0.00002 -0.00007 -0.00002 -0.00008 2.13127 A10 1.98682 -0.00008 -0.00006 0.00006 0.00002 1.98683 A11 1.90070 0.00000 -0.00056 0.00158 0.00103 1.90173 A12 1.88249 0.00004 0.00082 -0.00226 -0.00143 1.88106 A13 1.94076 0.00004 -0.00075 0.00255 0.00181 1.94258 A14 1.92263 0.00004 0.00062 -0.00333 -0.00270 1.91993 A15 1.82235 -0.00004 -0.00010 0.00140 0.00128 1.82363 A16 1.98682 -0.00008 -0.00006 0.00006 0.00002 1.98683 A17 1.92263 0.00004 0.00062 -0.00333 -0.00270 1.91993 A18 1.94076 0.00004 -0.00075 0.00255 0.00181 1.94258 A19 1.88249 0.00004 0.00082 -0.00226 -0.00143 1.88106 A20 1.90070 0.00000 -0.00056 0.00158 0.00103 1.90173 A21 1.82235 -0.00004 -0.00010 0.00140 0.00128 1.82363 A22 2.02903 0.00003 0.00039 0.00039 0.00078 2.02981 A23 2.13135 0.00002 -0.00007 -0.00002 -0.00008 2.13127 A24 2.12280 -0.00005 -0.00034 -0.00037 -0.00070 2.12210 A25 1.92018 -0.00002 -0.00007 0.00034 0.00026 1.92044 A26 1.93319 0.00008 -0.00019 0.00303 0.00284 1.93603 A27 1.91424 -0.00000 0.00058 -0.00312 -0.00254 1.91171 A28 1.92061 0.00002 0.00000 0.00253 0.00253 1.92314 A29 1.90870 -0.00002 0.00036 -0.00183 -0.00147 1.90723 A30 1.86608 -0.00005 -0.00070 -0.00106 -0.00176 1.86433 D1 -3.01833 -0.00001 -0.00512 0.03686 0.03174 -2.98659 D2 0.11868 -0.00001 -0.00572 0.03686 0.03114 0.14983 D3 -0.89102 0.00005 -0.00529 0.04228 0.03700 -0.85402 D4 2.24600 0.00005 -0.00589 0.04228 0.03640 2.28240 D5 1.16468 0.00003 -0.00590 0.04088 0.03498 1.19966 D6 -1.98149 0.00003 -0.00650 0.04088 0.03439 -1.94711 D7 -3.02144 0.00001 -0.00803 0.03345 0.02542 -2.99603 D8 -0.84522 0.00001 -0.00943 0.03805 0.02861 -0.81661 D9 1.12267 -0.00001 -0.00943 0.03931 0.02989 1.15256 D10 0.12475 0.00001 -0.00743 0.03345 0.02602 0.15077 D11 2.30098 0.00001 -0.00883 0.03805 0.02921 2.33019 D12 -2.01432 -0.00001 -0.00883 0.03931 0.03049 -1.98382 D13 -2.99482 -0.00003 -0.01160 0.05739 0.04579 -2.94903 D14 -0.87795 -0.00000 -0.01007 0.05204 0.04197 -0.83599 D15 1.13376 -0.00000 -0.01028 0.05325 0.04298 1.17673 D16 1.13376 -0.00000 -0.01028 0.05325 0.04298 1.17673 D17 -3.03256 0.00003 -0.00875 0.04790 0.03915 -2.99341 D18 -1.02085 0.00003 -0.00895 0.04911 0.04016 -0.98069 D19 -0.87795 -0.00000 -0.01007 0.05204 0.04197 -0.83599 D20 1.23892 0.00002 -0.00855 0.04669 0.03814 1.27706 D21 -3.03256 0.00003 -0.00875 0.04790 0.03915 -2.99341 D22 -3.02144 0.00001 -0.00803 0.03345 0.02542 -2.99603 D23 0.12475 0.00001 -0.00743 0.03345 0.02602 0.15077 D24 1.12267 -0.00001 -0.00943 0.03931 0.02989 1.15256 D25 -2.01432 -0.00001 -0.00883 0.03931 0.03049 -1.98382 D26 -0.84522 0.00001 -0.00943 0.03805 0.02861 -0.81661 D27 2.30098 0.00001 -0.00883 0.03805 0.02921 2.33019 D28 -3.01833 -0.00001 -0.00512 0.03686 0.03174 -2.98659 D29 -0.89102 0.00005 -0.00529 0.04228 0.03700 -0.85402 D30 1.16468 0.00003 -0.00590 0.04088 0.03498 1.19966 D31 0.11868 -0.00001 -0.00572 0.03686 0.03114 0.14983 D32 2.24600 0.00005 -0.00589 0.04228 0.03640 2.28240 D33 -1.98149 0.00003 -0.00650 0.04088 0.03439 -1.94711 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.140953 0.001800 NO RMS Displacement 0.046742 0.001200 NO Predicted change in Energy=-1.159390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002487 -0.038184 0.004122 2 6 0 0.009748 0.092731 1.512111 3 6 0 1.366405 -0.013688 2.185637 4 6 0 1.295863 -0.075823 3.703030 5 6 0 2.641976 0.084377 4.386984 6 6 0 2.669145 -0.162358 5.880203 7 1 0 3.634417 0.129647 6.288740 8 1 0 1.866354 0.385019 6.381041 9 1 0 2.499418 -1.225208 6.078614 10 8 0 3.641477 0.397741 3.776937 11 1 0 0.633313 0.711255 4.080006 12 1 0 0.833499 -1.008521 4.041797 13 1 0 1.899817 -0.877764 1.776598 14 1 0 1.963673 0.850168 1.873230 15 8 0 -1.009460 0.277790 2.141652 16 1 0 -0.989031 0.207776 -0.383375 17 1 0 0.753102 0.608165 -0.450029 18 1 0 0.249894 -1.065626 -0.276042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513711 0.000000 3 C 2.575553 1.518380 0.000000 4 C 3.920338 2.546100 1.520302 0.000000 5 C 5.120321 3.897895 2.546100 1.518380 0.000000 6 C 6.456111 5.120321 3.920338 2.575553 1.513711 7 H 7.263034 5.996313 4.690403 3.492413 2.145615 8 H 6.658586 5.219090 4.243858 2.776613 2.160611 9 H 6.675928 5.365479 4.231640 2.900523 2.144050 10 O 5.263329 4.290911 2.806681 2.394082 1.212169 11 H 4.192700 2.713943 2.156756 1.095707 2.126485 12 H 4.235947 2.879346 2.172329 1.094746 2.141068 13 H 2.732274 2.141068 1.094746 2.172329 2.879346 14 H 2.854561 2.126485 1.095707 2.156756 2.713943 15 O 2.383877 1.212169 2.394082 2.806681 4.290911 16 H 1.088081 2.145615 3.492413 4.690403 5.996313 17 H 1.093131 2.160611 2.776613 4.243858 5.219090 18 H 1.094452 2.144050 2.900523 4.231640 5.365479 6 7 8 9 10 6 C 0.000000 7 H 1.088081 0.000000 8 H 1.093131 1.788793 0.000000 9 H 1.094452 1.779890 1.756436 0.000000 10 O 2.383877 2.526080 3.151600 3.039076 0.000000 11 H 2.854561 3.771392 2.630890 3.350623 3.039603 12 H 2.732274 3.766871 2.912182 2.640239 3.151581 13 H 4.235947 4.937929 4.774583 4.357475 2.943068 14 H 4.192700 4.775695 4.532791 4.720113 2.577560 15 O 5.263329 6.227831 5.123888 5.483695 4.931507 16 H 7.263034 8.117850 7.344519 7.481980 6.227831 17 H 6.658586 7.344519 6.924785 7.002433 5.123888 18 H 6.675928 7.481980 7.002433 6.742957 5.483695 11 12 13 14 15 11 H 0.000000 12 H 1.731809 0.000000 13 H 3.071596 2.507042 0.000000 14 H 2.580506 3.071596 1.731809 0.000000 15 O 2.577560 2.943068 3.151581 3.039603 0.000000 16 H 4.775695 4.937929 3.766871 3.771392 2.526080 17 H 4.532791 4.774583 2.912182 2.630890 3.151600 18 H 4.720113 4.357475 2.640239 3.350623 3.039076 16 17 18 16 H 0.000000 17 H 1.788793 0.000000 18 H 1.779890 1.756436 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.434506 3.198679 0.156020 2 6 0 0.349056 1.917435 -0.033097 3 6 0 -0.434506 0.623726 0.100418 4 6 0 0.434506 -0.623726 0.100418 5 6 0 -0.349056 -1.917435 -0.033097 6 6 0 0.434506 -3.198679 0.156020 7 1 0 -0.180482 -4.054910 -0.113378 8 1 0 1.349648 -3.188513 -0.441766 9 1 0 0.741021 -3.289036 1.202781 10 8 0 -1.535188 -1.929544 -0.282694 11 1 0 1.152283 -0.580514 -0.726325 12 1 0 1.055951 -0.675486 1.000193 13 1 0 -1.055951 0.675486 1.000193 14 1 0 -1.152283 0.580514 -0.726325 15 8 0 1.535188 1.929544 -0.282694 16 1 0 0.180482 4.054910 -0.113378 17 1 0 -1.349648 3.188513 -0.441766 18 1 0 -0.741021 3.289036 1.202781 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0566238 0.9088479 0.7940969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3953500504 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.76D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001273 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.239032635 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0041 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 0.000348089 -0.000041675 -0.000132676 2 6 -0.000385510 0.000043918 0.000271574 3 6 0.000019509 0.000040159 0.000096978 4 6 -0.000022913 0.000045936 -0.000093610 5 6 0.000380008 0.000095218 -0.000266132 6 6 -0.000343309 -0.000079208 0.000127948 7 1 0.000089642 0.000029461 0.000080815 8 1 0.000083766 0.000052593 -0.000022918 9 1 0.000126938 -0.000004222 -0.000063546 10 8 -0.000213406 -0.000103579 0.000160312 11 1 -0.000025120 -0.000057646 0.000046911 12 1 -0.000044593 0.000022664 0.000030473 13 1 0.000042574 0.000028416 -0.000028475 14 1 0.000029442 -0.000051652 -0.000051186 15 8 0.000220412 -0.000073614 -0.000167242 16 1 -0.000091935 0.000028514 -0.000078548 17 1 -0.000087580 0.000043877 0.000026691 18 1 -0.000126014 -0.000019160 0.000062632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385510 RMS 0.000137931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283521 RMS 0.000067897 Search for a local minimum. Step number 9 out of a maximum of 90 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 5 6 7 8 9 DE= -8.39D-06 DEPred=-1.16D-05 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 7.2752D-01 5.9495D-01 Trust test= 7.24D-01 RLast= 1.98D-01 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00023 0.00218 0.00518 0.00532 0.00539 Eigenvalues --- 0.00559 0.02795 0.03828 0.03899 0.05314 Eigenvalues --- 0.05598 0.06661 0.07165 0.07397 0.07993 Eigenvalues --- 0.09697 0.09934 0.13029 0.13118 0.15864 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.16954 Eigenvalues --- 0.21877 0.22999 0.25000 0.25000 0.25239 Eigenvalues --- 0.25736 0.30215 0.30490 0.30791 0.30889 Eigenvalues --- 0.32134 0.33260 0.33288 0.33520 0.33686 Eigenvalues --- 0.34067 0.34077 0.34390 0.34460 0.34531 Eigenvalues --- 0.37275 0.98192 0.98443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.96952783D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.31213 -1.55777 0.76333 -0.39153 0.87385 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04831940 RMS(Int)= 0.00138790 Iteration 2 RMS(Cart)= 0.00155008 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 ClnCor: largest displacement from symmetrization is 1.24D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86050 0.00012 0.00040 0.00024 0.00064 2.86114 R2 2.05617 0.00012 0.00013 0.00015 0.00028 2.05646 R3 2.06572 -0.00005 0.00005 -0.00004 0.00000 2.06572 R4 2.06821 -0.00003 -0.00026 -0.00006 -0.00032 2.06790 R5 2.86932 0.00012 0.00001 0.00021 0.00022 2.86955 R6 2.29067 -0.00028 -0.00002 -0.00028 -0.00029 2.29037 R7 2.87295 -0.00000 -0.00008 -0.00016 -0.00024 2.87272 R8 2.06877 0.00001 0.00017 0.00003 0.00020 2.06897 R9 2.07059 -0.00001 -0.00046 0.00017 -0.00029 2.07030 R10 2.86932 0.00012 0.00001 0.00021 0.00022 2.86955 R11 2.07059 -0.00001 -0.00046 0.00017 -0.00029 2.07030 R12 2.06877 0.00001 0.00017 0.00003 0.00020 2.06897 R13 2.86050 0.00012 0.00040 0.00024 0.00064 2.86114 R14 2.29067 -0.00028 -0.00002 -0.00028 -0.00029 2.29037 R15 2.05617 0.00012 0.00013 0.00015 0.00028 2.05646 R16 2.06572 -0.00005 0.00005 -0.00004 0.00000 2.06572 R17 2.06821 -0.00003 -0.00026 -0.00006 -0.00032 2.06790 A1 1.92044 0.00004 -0.00037 0.00008 -0.00028 1.92016 A2 1.93603 0.00000 -0.00134 -0.00019 -0.00153 1.93450 A3 1.91171 -0.00007 0.00199 -0.00022 0.00177 1.91347 A4 1.92314 -0.00004 -0.00132 -0.00034 -0.00164 1.92150 A5 1.90723 -0.00003 0.00092 -0.00015 0.00077 1.90801 A6 1.86433 0.00011 0.00017 0.00083 0.00099 1.86532 A7 2.02981 -0.00010 0.00009 -0.00030 -0.00021 2.02960 A8 2.12210 0.00002 -0.00016 0.00030 0.00014 2.12224 A9 2.13127 0.00008 0.00008 0.00000 0.00008 2.13135 A10 1.98683 0.00003 -0.00041 0.00030 -0.00008 1.98675 A11 1.90173 -0.00002 -0.00229 0.00016 -0.00211 1.89962 A12 1.88106 -0.00001 0.00298 -0.00048 0.00253 1.88359 A13 1.94258 0.00000 -0.00232 0.00005 -0.00226 1.94032 A14 1.91993 0.00003 0.00358 -0.00033 0.00326 1.92319 A15 1.82363 -0.00004 -0.00158 0.00028 -0.00132 1.82232 A16 1.98683 0.00003 -0.00041 0.00030 -0.00008 1.98675 A17 1.91993 0.00003 0.00358 -0.00033 0.00326 1.92319 A18 1.94258 0.00000 -0.00232 0.00005 -0.00226 1.94032 A19 1.88106 -0.00001 0.00298 -0.00048 0.00253 1.88359 A20 1.90173 -0.00002 -0.00229 0.00016 -0.00211 1.89962 A21 1.82363 -0.00004 -0.00158 0.00028 -0.00132 1.82232 A22 2.02981 -0.00010 0.00009 -0.00030 -0.00021 2.02960 A23 2.13127 0.00008 0.00008 0.00000 0.00008 2.13135 A24 2.12210 0.00002 -0.00016 0.00030 0.00014 2.12224 A25 1.92044 0.00004 -0.00037 0.00008 -0.00028 1.92016 A26 1.93603 0.00000 -0.00134 -0.00019 -0.00153 1.93450 A27 1.91171 -0.00007 0.00199 -0.00022 0.00177 1.91347 A28 1.92314 -0.00004 -0.00132 -0.00034 -0.00164 1.92150 A29 1.90723 -0.00003 0.00092 -0.00015 0.00077 1.90801 A30 1.86433 0.00011 0.00017 0.00083 0.00099 1.86532 D1 -2.98659 0.00000 -0.02467 0.00016 -0.02451 -3.01110 D2 0.14983 0.00001 -0.02263 0.00024 -0.02239 0.12744 D3 -0.85402 -0.00002 -0.02746 -0.00033 -0.02780 -0.88182 D4 2.28240 -0.00002 -0.02541 -0.00026 -0.02568 2.25672 D5 1.19966 0.00007 -0.02684 0.00043 -0.02640 1.17326 D6 -1.94711 0.00007 -0.02479 0.00051 -0.02428 -1.97139 D7 -2.99603 0.00001 -0.03142 -0.00036 -0.03178 -3.02781 D8 -0.81661 0.00002 -0.03647 0.00004 -0.03643 -0.85304 D9 1.15256 -0.00004 -0.03795 0.00021 -0.03773 1.11483 D10 0.15077 0.00001 -0.03347 -0.00044 -0.03391 0.11686 D11 2.33019 0.00002 -0.03853 -0.00003 -0.03857 2.29162 D12 -1.98382 -0.00004 -0.04001 0.00014 -0.03986 -2.02369 D13 -2.94903 -0.00002 -0.04953 0.00067 -0.04886 -2.99789 D14 -0.83599 0.00001 -0.04325 0.00001 -0.04324 -0.87923 D15 1.17673 -0.00002 -0.04441 0.00019 -0.04422 1.13252 D16 1.17673 -0.00002 -0.04441 0.00019 -0.04422 1.13252 D17 -2.99341 0.00000 -0.03812 -0.00047 -0.03859 -3.03200 D18 -0.98069 -0.00003 -0.03929 -0.00029 -0.03957 -1.02026 D19 -0.83599 0.00001 -0.04325 0.00001 -0.04324 -0.87923 D20 1.27706 0.00003 -0.03696 -0.00064 -0.03762 1.23944 D21 -2.99341 0.00000 -0.03812 -0.00047 -0.03859 -3.03200 D22 -2.99603 0.00001 -0.03142 -0.00036 -0.03178 -3.02781 D23 0.15077 0.00001 -0.03347 -0.00044 -0.03391 0.11686 D24 1.15256 -0.00004 -0.03795 0.00021 -0.03773 1.11483 D25 -1.98382 -0.00004 -0.04001 0.00014 -0.03986 -2.02369 D26 -0.81661 0.00002 -0.03647 0.00004 -0.03643 -0.85304 D27 2.33019 0.00002 -0.03853 -0.00003 -0.03857 2.29162 D28 -2.98659 0.00000 -0.02467 0.00016 -0.02451 -3.01110 D29 -0.85402 -0.00002 -0.02746 -0.00033 -0.02780 -0.88182 D30 1.19966 0.00007 -0.02684 0.00043 -0.02640 1.17326 D31 0.14983 0.00001 -0.02263 0.00024 -0.02239 0.12744 D32 2.28240 -0.00002 -0.02541 -0.00026 -0.02568 2.25672 D33 -1.94711 0.00007 -0.02479 0.00051 -0.02428 -1.97139 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.166155 0.001800 NO RMS Displacement 0.048434 0.001200 NO Predicted change in Energy=-6.671666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001320 -0.026574 0.002202 2 6 0 0.005073 0.063622 1.513549 3 6 0 1.364721 -0.008778 2.185824 4 6 0 1.297154 -0.070796 3.703231 5 6 0 2.648927 0.055928 4.383295 6 6 0 2.667072 -0.151061 5.883019 7 1 0 3.650766 0.090896 6.280569 8 1 0 1.904140 0.462308 6.369489 9 1 0 2.430171 -1.194323 6.113099 10 8 0 3.659709 0.311629 3.765301 11 1 0 0.651154 0.727008 4.085892 12 1 0 0.817118 -0.995299 4.040218 13 1 0 1.915109 -0.863455 1.779254 14 1 0 1.944628 0.864876 1.868535 15 8 0 -1.020811 0.189865 2.146480 16 1 0 -1.002249 0.167337 -0.378302 17 1 0 0.709376 0.681097 -0.432602 18 1 0 0.316384 -1.026783 -0.307799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514049 0.000000 3 C 2.575770 1.518499 0.000000 4 C 3.922449 2.546026 1.520176 0.000000 5 C 5.120995 3.901982 2.546026 1.518499 0.000000 6 C 6.459088 5.120995 3.922449 2.575770 1.514049 7 H 7.264257 6.001358 4.690722 3.494039 2.145822 8 H 6.664243 5.229298 4.244520 2.785958 2.159820 9 H 6.679734 5.349709 4.238418 2.890243 2.145508 10 O 5.261029 4.299798 2.804350 2.394111 1.212014 11 H 4.203585 2.733944 2.158892 1.095553 2.128355 12 H 4.232474 2.857409 2.170683 1.094851 2.139697 13 H 2.744263 2.139697 1.094851 2.170683 2.857409 14 H 2.839823 2.128355 1.095553 2.158892 2.733944 15 O 2.384143 1.212014 2.394111 2.804350 4.299798 16 H 1.088230 2.145822 3.494039 4.690722 6.001358 17 H 1.093133 2.159820 2.785958 4.244520 5.229298 18 H 1.094283 2.145508 2.890243 4.238418 5.349709 6 7 8 9 10 6 C 0.000000 7 H 1.088230 0.000000 8 H 1.093133 1.787892 0.000000 9 H 1.094283 1.780361 1.756950 0.000000 10 O 2.384143 2.524951 3.144284 3.048247 0.000000 11 H 2.839823 3.770799 2.618178 3.311493 3.053968 12 H 2.744263 3.772075 2.954952 2.634082 3.140694 13 H 4.232474 4.917838 4.777869 4.376868 2.892894 14 H 4.203585 4.793328 4.519102 4.742613 2.616354 15 O 5.261029 6.238920 5.144256 5.436848 4.954056 16 H 7.264257 8.123851 7.353012 7.468193 6.238920 17 H 6.664243 7.353012 6.909687 7.023143 5.144256 18 H 6.679734 7.468193 7.023143 6.761959 5.436848 11 12 13 14 15 11 H 0.000000 12 H 1.730887 0.000000 13 H 3.073717 2.516928 0.000000 14 H 2.570750 3.073717 1.730887 0.000000 15 O 2.616354 2.892894 3.140694 3.053968 0.000000 16 H 4.793328 4.917838 3.772075 3.770799 2.524951 17 H 4.519102 4.777869 2.954952 2.618178 3.144284 18 H 4.742613 4.376868 2.634082 3.311493 3.048247 16 17 18 16 H 0.000000 17 H 1.787892 0.000000 18 H 1.780361 1.756950 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.432305 3.200479 0.122872 2 6 0 0.358250 1.917817 -0.025949 3 6 0 -0.432305 0.625177 0.073767 4 6 0 0.432305 -0.625177 0.073767 5 6 0 -0.358250 -1.917817 -0.025949 6 6 0 0.432305 -3.200479 0.122872 7 1 0 -0.202679 -4.056866 -0.095398 8 1 0 1.302537 -3.199897 -0.538668 9 1 0 0.811254 -3.282208 1.146187 10 8 0 -1.555033 -1.928093 -0.217217 11 1 0 1.138571 -0.596528 -0.763254 12 1 0 1.067239 -0.666882 0.964731 13 1 0 -1.067239 0.666882 0.964731 14 1 0 -1.138571 0.596528 -0.763254 15 8 0 1.555033 1.928093 -0.217217 16 1 0 0.202679 4.056866 -0.095398 17 1 0 -1.302537 3.199897 -0.538668 18 1 0 -0.811254 3.282208 1.146187 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543865 0.9100816 0.7912680 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3332193468 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.65D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001430 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.239026325 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0041 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 0.000122057 0.000014328 -0.000056382 2 6 -0.000123041 -0.000016839 0.000124970 3 6 0.000067389 0.000049305 0.000035185 4 6 -0.000071174 0.000046431 -0.000031441 5 6 0.000123600 0.000002710 -0.000125523 6 6 -0.000122632 0.000000220 0.000056951 7 1 0.000022597 0.000008682 0.000005079 8 1 0.000013114 -0.000018640 0.000001921 9 1 0.000044714 -0.000004010 -0.000011667 10 8 -0.000044463 -0.000010586 0.000027149 11 1 -0.000008517 -0.000064075 0.000018098 12 1 -0.000031664 0.000036984 0.000042561 13 1 0.000028518 0.000042571 -0.000039450 14 1 0.000013487 -0.000061597 -0.000023013 15 8 0.000045075 -0.000004898 -0.000027755 16 1 -0.000023227 0.000007243 -0.000004456 17 1 -0.000011610 -0.000019409 -0.000003410 18 1 -0.000044222 -0.000008420 0.000011181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125523 RMS 0.000051759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069045 RMS 0.000027829 Search for a local minimum. Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 6.31D-06 DEPred=-6.67D-06 R=-9.46D-01 Trust test=-9.46D-01 RLast= 1.99D-01 DXMaxT set to 2.97D-01 ITU= -1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00023 0.00092 0.00518 0.00539 0.00559 Eigenvalues --- 0.00561 0.02767 0.03899 0.03948 0.05308 Eigenvalues --- 0.05567 0.06771 0.07179 0.07228 0.07384 Eigenvalues --- 0.09699 0.09898 0.13029 0.13155 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16144 0.16195 Eigenvalues --- 0.21873 0.23320 0.25000 0.25000 0.25068 Eigenvalues --- 0.26159 0.29854 0.30490 0.30638 0.30791 Eigenvalues --- 0.32188 0.33260 0.33263 0.33520 0.33601 Eigenvalues --- 0.34011 0.34067 0.34390 0.34460 0.34755 Eigenvalues --- 0.36239 0.96500 0.98192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.76855615D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 55 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00041 0.75296 0.00000 0.21074 0.03589 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06452174 RMS(Int)= 0.00287978 Iteration 2 RMS(Cart)= 0.00308485 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 ClnCor: largest displacement from symmetrization is 2.29D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86114 0.00005 -0.00015 0.00013 -0.00002 2.86112 R2 2.05646 0.00002 0.00003 0.00010 0.00012 2.05658 R3 2.06572 -0.00002 -0.00004 -0.00047 -0.00051 2.06521 R4 2.06790 -0.00001 0.00004 0.00050 0.00054 2.06843 R5 2.86955 0.00001 0.00028 -0.00046 -0.00018 2.86936 R6 2.29037 -0.00005 -0.00011 0.00008 -0.00003 2.29035 R7 2.87272 -0.00001 0.00017 -0.00029 -0.00012 2.87259 R8 2.06897 -0.00000 -0.00024 0.00036 0.00011 2.06908 R9 2.07030 -0.00004 0.00031 -0.00009 0.00022 2.07052 R10 2.86955 0.00001 0.00028 -0.00046 -0.00018 2.86936 R11 2.07030 -0.00004 0.00031 -0.00009 0.00022 2.07052 R12 2.06897 -0.00000 -0.00024 0.00036 0.00011 2.06908 R13 2.86114 0.00005 -0.00015 0.00013 -0.00002 2.86112 R14 2.29037 -0.00005 -0.00011 0.00008 -0.00003 2.29035 R15 2.05646 0.00002 0.00003 0.00010 0.00012 2.05658 R16 2.06572 -0.00002 -0.00004 -0.00047 -0.00051 2.06521 R17 2.06790 -0.00001 0.00004 0.00050 0.00054 2.06843 A1 1.92016 -0.00001 0.00021 0.00010 0.00030 1.92046 A2 1.93450 0.00003 0.00048 0.00393 0.00441 1.93891 A3 1.91347 -0.00002 -0.00102 -0.00371 -0.00474 1.90874 A4 1.92150 -0.00000 0.00056 0.00187 0.00242 1.92392 A5 1.90801 -0.00001 -0.00040 -0.00305 -0.00345 1.90455 A6 1.86532 0.00001 0.00014 0.00073 0.00088 1.86620 A7 2.02960 -0.00005 -0.00036 0.00014 -0.00022 2.02938 A8 2.12224 0.00003 0.00029 -0.00058 -0.00029 2.12194 A9 2.13135 0.00003 0.00006 0.00045 0.00052 2.13186 A10 1.98675 -0.00007 0.00016 0.00067 0.00083 1.98758 A11 1.89962 0.00002 0.00215 -0.00101 0.00114 1.90076 A12 1.88359 0.00002 -0.00248 0.00046 -0.00202 1.88157 A13 1.94032 0.00003 0.00198 0.00046 0.00244 1.94276 A14 1.92319 0.00005 -0.00257 -0.00033 -0.00290 1.92030 A15 1.82232 -0.00005 0.00069 -0.00034 0.00035 1.82266 A16 1.98675 -0.00007 0.00016 0.00067 0.00083 1.98758 A17 1.92319 0.00005 -0.00257 -0.00033 -0.00290 1.92030 A18 1.94032 0.00003 0.00198 0.00046 0.00244 1.94276 A19 1.88359 0.00002 -0.00248 0.00046 -0.00202 1.88157 A20 1.89962 0.00002 0.00215 -0.00101 0.00114 1.90076 A21 1.82232 -0.00005 0.00069 -0.00034 0.00035 1.82266 A22 2.02960 -0.00005 -0.00036 0.00014 -0.00022 2.02938 A23 2.13135 0.00003 0.00006 0.00045 0.00052 2.13186 A24 2.12224 0.00003 0.00029 -0.00058 -0.00029 2.12194 A25 1.92016 -0.00001 0.00021 0.00010 0.00030 1.92046 A26 1.93450 0.00003 0.00048 0.00393 0.00441 1.93891 A27 1.91347 -0.00002 -0.00102 -0.00371 -0.00474 1.90874 A28 1.92150 -0.00000 0.00056 0.00187 0.00242 1.92392 A29 1.90801 -0.00001 -0.00040 -0.00305 -0.00345 1.90455 A30 1.86532 0.00001 0.00014 0.00073 0.00088 1.86620 D1 -3.01110 0.00001 0.01519 0.03683 0.05202 -2.95908 D2 0.12744 0.00000 0.01294 0.03924 0.05218 0.17961 D3 -0.88182 0.00001 0.01636 0.04189 0.05825 -0.82356 D4 2.25672 0.00001 0.01411 0.04429 0.05841 2.31513 D5 1.17326 0.00004 0.01619 0.04287 0.05905 1.23231 D6 -1.97139 0.00003 0.01394 0.04527 0.05921 -1.91218 D7 -3.02781 0.00002 0.02753 0.00576 0.03329 -2.99451 D8 -0.85304 0.00003 0.03191 0.00606 0.03797 -0.81507 D9 1.11483 -0.00001 0.03252 0.00540 0.03792 1.15275 D10 0.11686 0.00002 0.02980 0.00334 0.03314 0.15000 D11 2.29162 0.00003 0.03417 0.00365 0.03782 2.32944 D12 -2.02369 -0.00001 0.03478 0.00298 0.03777 -1.98592 D13 -2.99789 -0.00001 0.03773 0.01923 0.05696 -2.94093 D14 -0.87923 0.00000 0.03273 0.02005 0.05278 -0.82644 D15 1.13252 -0.00000 0.03320 0.01970 0.05290 1.18542 D16 1.13252 -0.00000 0.03320 0.01970 0.05290 1.18542 D17 -3.03200 0.00001 0.02819 0.02052 0.04872 -2.98328 D18 -1.02026 -0.00000 0.02866 0.02018 0.04883 -0.97142 D19 -0.87923 0.00000 0.03273 0.02005 0.05278 -0.82644 D20 1.23944 0.00002 0.02773 0.02087 0.04860 1.28804 D21 -3.03200 0.00001 0.02819 0.02052 0.04872 -2.98328 D22 -3.02781 0.00002 0.02753 0.00576 0.03329 -2.99451 D23 0.11686 0.00002 0.02980 0.00334 0.03314 0.15000 D24 1.11483 -0.00001 0.03252 0.00540 0.03792 1.15275 D25 -2.02369 -0.00001 0.03478 0.00298 0.03777 -1.98592 D26 -0.85304 0.00003 0.03191 0.00606 0.03797 -0.81507 D27 2.29162 0.00003 0.03417 0.00365 0.03782 2.32944 D28 -3.01110 0.00001 0.01519 0.03683 0.05202 -2.95908 D29 -0.88182 0.00001 0.01636 0.04189 0.05825 -0.82356 D30 1.17326 0.00004 0.01619 0.04287 0.05905 1.23231 D31 0.12744 0.00000 0.01294 0.03924 0.05218 0.17961 D32 2.25672 0.00001 0.01411 0.04429 0.05841 2.31513 D33 -1.97139 0.00003 0.01394 0.04527 0.05921 -1.91218 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.201684 0.001800 NO RMS Displacement 0.064853 0.001200 NO Predicted change in Energy=-9.396104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002241 -0.036246 0.003820 2 6 0 0.009958 0.096574 1.511971 3 6 0 1.366114 -0.015433 2.185648 4 6 0 1.296290 -0.077534 3.702884 5 6 0 2.641465 0.088169 4.387422 6 6 0 2.668748 -0.160475 5.880654 7 1 0 3.622308 0.161328 6.294844 8 1 0 1.845812 0.356494 6.380522 9 1 0 2.536897 -1.229923 6.072939 10 8 0 3.640365 0.404668 3.778350 11 1 0 0.629604 0.705844 4.080167 12 1 0 0.838309 -1.012373 4.042234 13 1 0 1.895324 -0.881937 1.775847 14 1 0 1.967797 0.845095 1.872659 15 8 0 -1.008903 0.284872 2.140786 16 1 0 -0.979477 0.240691 -0.386953 17 1 0 0.775830 0.581394 -0.451673 18 1 0 0.212921 -1.073709 -0.270867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514038 0.000000 3 C 2.575501 1.518402 0.000000 4 C 3.920582 2.546578 1.520110 0.000000 5 C 5.120608 3.897834 2.546578 1.518402 0.000000 6 C 6.456531 5.120608 3.920582 2.575501 1.514038 7 H 7.263152 5.994092 4.691177 3.490798 2.146081 8 H 6.650705 5.209674 4.238562 2.767689 2.162755 9 H 6.686277 5.380283 4.237540 2.912777 2.142257 10 O 5.264035 4.290833 2.808095 2.394348 1.211999 11 H 4.191244 2.711235 2.156823 1.095671 2.126855 12 H 4.238884 2.884122 2.172413 1.094910 2.140494 13 H 2.730572 2.140494 1.094910 2.172413 2.884122 14 H 2.854886 2.126855 1.095671 2.156823 2.711235 15 O 2.383928 1.211999 2.394348 2.808095 4.290833 16 H 1.088295 2.146081 3.490798 4.691177 5.994092 17 H 1.092862 2.162755 2.767689 4.238562 5.209674 18 H 1.094566 2.142257 2.912777 4.237540 5.380283 6 7 8 9 10 6 C 0.000000 7 H 1.088295 0.000000 8 H 1.092862 1.789237 0.000000 9 H 1.094566 1.778464 1.757533 0.000000 10 O 2.383928 2.528297 3.161335 3.025668 0.000000 11 H 2.854886 3.762655 2.625423 3.369882 3.040803 12 H 2.730572 3.768617 2.890752 2.656368 3.151056 13 H 4.238884 4.948961 4.768564 4.358637 2.951362 14 H 4.191244 4.770814 4.535906 4.719314 2.573542 15 O 5.264035 6.222505 5.111740 5.507188 4.930685 16 H 7.263152 8.113515 7.334466 7.500520 6.222505 17 H 6.650705 7.334466 6.919128 6.996627 5.111740 18 H 6.686277 7.500520 6.996627 6.757895 5.507188 11 12 13 14 15 11 H 0.000000 12 H 1.731261 0.000000 13 H 3.071317 2.504158 0.000000 14 H 2.585196 3.071317 1.731261 0.000000 15 O 2.573542 2.951362 3.151056 3.040803 0.000000 16 H 4.770814 4.948961 3.768617 3.762655 2.528297 17 H 4.535906 4.768564 2.890752 2.625423 3.161335 18 H 4.719314 4.358637 2.656368 3.369882 3.025668 16 17 18 16 H 0.000000 17 H 1.789237 0.000000 18 H 1.778464 1.757533 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.433961 3.198965 0.156337 2 6 0 0.349206 1.917377 -0.034690 3 6 0 -0.433961 0.623988 0.104379 4 6 0 0.433961 -0.623988 0.104379 5 6 0 -0.349206 -1.917377 -0.034690 6 6 0 0.433961 -3.198965 0.156337 7 1 0 -0.170009 -4.053194 -0.143496 8 1 0 1.367275 -3.177915 -0.411845 9 1 0 0.705521 -3.304471 1.211419 10 8 0 -1.534487 -1.929576 -0.287479 11 1 0 1.155614 -0.579108 -0.718844 12 1 0 1.052109 -0.678799 1.006442 13 1 0 -1.052109 0.678799 1.006442 14 1 0 -1.155614 0.579108 -0.718844 15 8 0 1.534487 1.929576 -0.287479 16 1 0 0.170009 4.053194 -0.143496 17 1 0 -1.367275 3.177915 -0.411845 18 1 0 -0.705521 3.304471 1.211419 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0562920 0.9084781 0.7941056 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3720415505 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.76D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001364 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.239036098 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0041 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 0.000066051 -0.000067626 -0.000049008 2 6 -0.000171454 0.000029447 0.000061188 3 6 0.000096042 -0.000095624 -0.000015219 4 6 -0.000088157 -0.000103793 0.000007419 5 6 0.000168409 0.000047554 -0.000058176 6 6 -0.000060362 -0.000076238 0.000043381 7 1 0.000014963 0.000020638 0.000003528 8 1 0.000012549 0.000018924 -0.000021000 9 1 0.000008058 0.000017123 -0.000017376 10 8 -0.000097646 -0.000009938 0.000041440 11 1 0.000026370 0.000042121 0.000023697 12 1 -0.000020367 0.000041294 -0.000000310 13 1 0.000017049 0.000042621 0.000003592 14 1 -0.000029682 0.000041630 -0.000020422 15 8 0.000097997 0.000001053 -0.000041787 16 1 -0.000016554 0.000019606 -0.000001954 17 1 -0.000013937 0.000016180 0.000022373 18 1 -0.000009329 0.000015027 0.000018633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171454 RMS 0.000055353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104022 RMS 0.000025470 Search for a local minimum. Step number 11 out of a maximum of 90 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 6 7 8 9 10 11 DE= -9.77D-06 DEPred=-9.40D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0029D-01 8.4004D-01 Trust test= 1.04D+00 RLast= 2.80D-01 DXMaxT set to 5.00D-01 ITU= 1 -1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00026 0.00091 0.00518 0.00539 0.00559 Eigenvalues --- 0.00559 0.02780 0.03893 0.03963 0.05311 Eigenvalues --- 0.05490 0.06770 0.06861 0.07147 0.07414 Eigenvalues --- 0.09706 0.09846 0.13034 0.13148 0.15837 Eigenvalues --- 0.16000 0.16000 0.16000 0.16063 0.16146 Eigenvalues --- 0.21875 0.23233 0.24628 0.25000 0.25000 Eigenvalues --- 0.26105 0.29549 0.30490 0.30580 0.30791 Eigenvalues --- 0.32173 0.33260 0.33267 0.33520 0.33597 Eigenvalues --- 0.34026 0.34067 0.34390 0.34460 0.34763 Eigenvalues --- 0.35748 0.94376 0.98192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.75655655D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26604 -0.69878 -0.55536 0.98811 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00844048 RMS(Int)= 0.00004807 Iteration 2 RMS(Cart)= 0.00005005 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 ClnCor: largest displacement from symmetrization is 1.35D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86112 0.00001 0.00061 -0.00042 0.00019 2.86131 R2 2.05658 0.00002 0.00039 -0.00026 0.00012 2.05670 R3 2.06521 -0.00001 -0.00009 0.00010 0.00001 2.06522 R4 2.06843 -0.00002 -0.00031 0.00012 -0.00019 2.06824 R5 2.86936 0.00004 0.00064 -0.00035 0.00029 2.86965 R6 2.29035 -0.00010 -0.00053 0.00029 -0.00024 2.29011 R7 2.87259 0.00002 -0.00013 0.00018 0.00005 2.87264 R8 2.06908 -0.00003 -0.00005 -0.00007 -0.00012 2.06896 R9 2.07052 0.00002 0.00009 -0.00001 0.00008 2.07060 R10 2.86936 0.00004 0.00064 -0.00035 0.00029 2.86965 R11 2.07052 0.00002 0.00009 -0.00001 0.00008 2.07060 R12 2.06908 -0.00003 -0.00005 -0.00007 -0.00012 2.06896 R13 2.86112 0.00001 0.00061 -0.00042 0.00019 2.86131 R14 2.29035 -0.00010 -0.00053 0.00029 -0.00024 2.29011 R15 2.05658 0.00002 0.00039 -0.00026 0.00012 2.05670 R16 2.06521 -0.00001 -0.00009 0.00010 0.00001 2.06522 R17 2.06843 -0.00002 -0.00031 0.00012 -0.00019 2.06824 A1 1.92046 -0.00001 -0.00006 -0.00005 -0.00010 1.92036 A2 1.93891 -0.00003 -0.00097 0.00002 -0.00095 1.93796 A3 1.90874 -0.00001 0.00048 0.00014 0.00063 1.90936 A4 1.92392 0.00000 -0.00114 0.00056 -0.00057 1.92335 A5 1.90455 0.00001 0.00020 0.00037 0.00057 1.90512 A6 1.86620 0.00003 0.00154 -0.00105 0.00048 1.86668 A7 2.02938 -0.00005 -0.00074 0.00035 -0.00039 2.02898 A8 2.12194 0.00004 0.00055 -0.00018 0.00037 2.12231 A9 2.13186 0.00001 0.00019 -0.00017 0.00002 2.13188 A10 1.98758 -0.00002 0.00024 -0.00045 -0.00021 1.98737 A11 1.90076 0.00002 0.00020 0.00005 0.00025 1.90101 A12 1.88157 -0.00002 -0.00022 -0.00014 -0.00036 1.88121 A13 1.94276 0.00001 -0.00016 0.00014 -0.00003 1.94273 A14 1.92030 0.00002 0.00048 -0.00004 0.00044 1.92074 A15 1.82266 -0.00000 -0.00061 0.00051 -0.00009 1.82257 A16 1.98758 -0.00002 0.00024 -0.00045 -0.00021 1.98737 A17 1.92030 0.00002 0.00048 -0.00004 0.00044 1.92074 A18 1.94276 0.00001 -0.00016 0.00014 -0.00003 1.94273 A19 1.88157 -0.00002 -0.00022 -0.00014 -0.00036 1.88121 A20 1.90076 0.00002 0.00020 0.00005 0.00025 1.90101 A21 1.82266 -0.00000 -0.00061 0.00051 -0.00009 1.82257 A22 2.02938 -0.00005 -0.00074 0.00035 -0.00039 2.02898 A23 2.13186 0.00001 0.00019 -0.00017 0.00002 2.13188 A24 2.12194 0.00004 0.00055 -0.00018 0.00037 2.12231 A25 1.92046 -0.00001 -0.00006 -0.00005 -0.00010 1.92036 A26 1.93891 -0.00003 -0.00097 0.00002 -0.00095 1.93796 A27 1.90874 -0.00001 0.00048 0.00014 0.00063 1.90936 A28 1.92392 0.00000 -0.00114 0.00056 -0.00057 1.92335 A29 1.90455 0.00001 0.00020 0.00037 0.00057 1.90512 A30 1.86620 0.00003 0.00154 -0.00105 0.00048 1.86668 D1 -2.95908 0.00001 -0.00692 0.00027 -0.00664 -2.96572 D2 0.17961 0.00001 -0.00720 0.00009 -0.00711 0.17250 D3 -0.82356 -0.00001 -0.00903 0.00095 -0.00808 -0.83165 D4 2.31513 -0.00001 -0.00932 0.00077 -0.00855 2.30658 D5 1.23231 0.00000 -0.00743 -0.00024 -0.00767 1.22464 D6 -1.91218 -0.00000 -0.00772 -0.00042 -0.00814 -1.92032 D7 -2.99451 0.00000 -0.00251 0.00022 -0.00229 -2.99680 D8 -0.81507 0.00001 -0.00240 0.00012 -0.00228 -0.81735 D9 1.15275 0.00000 -0.00312 0.00067 -0.00245 1.15030 D10 0.15000 0.00001 -0.00222 0.00040 -0.00181 0.14819 D11 2.32944 0.00001 -0.00211 0.00030 -0.00181 2.32763 D12 -1.98592 0.00001 -0.00283 0.00086 -0.00198 -1.98790 D13 -2.94093 0.00002 -0.00895 -0.00052 -0.00947 -2.95040 D14 -0.82644 -0.00001 -0.00871 -0.00104 -0.00975 -0.83620 D15 1.18542 0.00000 -0.00926 -0.00036 -0.00962 1.17580 D16 1.18542 0.00000 -0.00926 -0.00036 -0.00962 1.17580 D17 -2.98328 -0.00003 -0.00903 -0.00088 -0.00990 -2.99318 D18 -0.97142 -0.00001 -0.00957 -0.00019 -0.00976 -0.98119 D19 -0.82644 -0.00001 -0.00871 -0.00104 -0.00975 -0.83620 D20 1.28804 -0.00004 -0.00848 -0.00156 -0.01004 1.27800 D21 -2.98328 -0.00003 -0.00903 -0.00088 -0.00990 -2.99318 D22 -2.99451 0.00000 -0.00251 0.00022 -0.00229 -2.99680 D23 0.15000 0.00001 -0.00222 0.00040 -0.00181 0.14819 D24 1.15275 0.00000 -0.00312 0.00067 -0.00245 1.15030 D25 -1.98592 0.00001 -0.00283 0.00086 -0.00198 -1.98790 D26 -0.81507 0.00001 -0.00240 0.00012 -0.00228 -0.81735 D27 2.32944 0.00001 -0.00211 0.00030 -0.00181 2.32763 D28 -2.95908 0.00001 -0.00692 0.00027 -0.00664 -2.96572 D29 -0.82356 -0.00001 -0.00903 0.00095 -0.00808 -0.83165 D30 1.23231 0.00000 -0.00743 -0.00024 -0.00767 1.22464 D31 0.17961 0.00001 -0.00720 0.00009 -0.00711 0.17250 D32 2.31513 -0.00001 -0.00932 0.00077 -0.00855 2.30658 D33 -1.91218 -0.00000 -0.00772 -0.00042 -0.00814 -1.92032 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.026872 0.001800 NO RMS Displacement 0.008440 0.001200 NO Predicted change in Energy=-3.172874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001932 -0.037328 0.003725 2 6 0 0.008947 0.092880 1.512218 3 6 0 1.365877 -0.012562 2.185742 4 6 0 1.296300 -0.074655 3.703015 5 6 0 2.642764 0.084597 4.386891 6 6 0 2.668525 -0.161582 5.880663 7 1 0 3.626512 0.149235 6.293199 8 1 0 1.853109 0.368003 6.379656 9 1 0 2.522677 -1.228587 6.075799 10 8 0 3.643076 0.394664 3.777083 11 1 0 0.633738 0.711847 4.081185 12 1 0 0.833921 -1.007283 4.042284 13 1 0 1.899297 -0.876529 1.776207 14 1 0 1.963200 0.850815 1.872100 15 8 0 -1.010813 0.274617 2.141260 16 1 0 -0.982708 0.228213 -0.386269 17 1 0 0.767652 0.592189 -0.449935 18 1 0 0.226983 -1.071037 -0.273570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514141 0.000000 3 C 2.575405 1.518556 0.000000 4 C 3.920656 2.546554 1.520136 0.000000 5 C 5.120686 3.898821 2.546554 1.518556 0.000000 6 C 6.456406 5.120686 3.920656 2.575405 1.514141 7 H 7.263463 5.995643 4.691253 3.491284 2.146147 8 H 6.652666 5.212349 4.239238 2.769547 2.162172 9 H 6.683026 5.375071 4.236679 2.909582 2.142728 10 O 5.264117 4.292736 2.807817 2.394390 1.211871 11 H 4.194164 2.715340 2.157197 1.095713 2.126754 12 H 4.236676 2.879614 2.172371 1.094849 2.140763 13 H 2.731413 2.140763 1.094849 2.172371 2.879614 14 H 2.853307 2.126754 1.095713 2.157197 2.715340 15 O 2.384157 1.211871 2.394390 2.807817 4.292736 16 H 1.088361 2.146147 3.491284 4.691253 5.995643 17 H 1.092867 2.162172 2.769547 4.239238 5.212349 18 H 1.094463 2.142728 2.909582 4.236679 5.375071 6 7 8 9 10 6 C 0.000000 7 H 1.088361 0.000000 8 H 1.092867 1.788936 0.000000 9 H 1.094463 1.778793 1.757768 0.000000 10 O 2.384157 2.528112 3.158810 3.028916 0.000000 11 H 2.853307 3.763806 2.624513 3.363312 3.041250 12 H 2.731413 3.768648 2.897147 2.652557 3.150736 13 H 4.236676 4.943549 4.768935 4.358789 2.942822 14 H 4.194164 4.775452 4.534677 4.723137 2.580508 15 O 5.264117 6.225680 5.116128 5.497797 4.934472 16 H 7.263463 8.115814 7.337516 7.494553 6.225680 17 H 6.652666 7.337516 6.918945 6.998611 5.116128 18 H 6.683026 7.494553 6.998611 6.753483 5.497797 11 12 13 14 15 11 H 0.000000 12 H 1.731183 0.000000 13 H 3.072051 2.507434 0.000000 14 H 2.582022 3.072051 1.731183 0.000000 15 O 2.580508 2.942822 3.150736 3.041250 0.000000 16 H 4.775452 4.943549 3.768648 3.763806 2.528112 17 H 4.534677 4.768935 2.897147 2.624513 3.158810 18 H 4.723137 4.358789 2.652557 3.363312 3.028916 16 17 18 16 H 0.000000 17 H 1.788936 0.000000 18 H 1.778793 1.757768 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.433782 3.198926 0.154842 2 6 0 0.350652 1.917614 -0.033642 3 6 0 -0.433782 0.624129 0.098910 4 6 0 0.433782 -0.624129 0.098910 5 6 0 -0.350652 -1.917614 -0.033642 6 6 0 0.433782 -3.198926 0.154842 7 1 0 -0.174330 -4.054161 -0.133782 8 1 0 1.359591 -3.181110 -0.425604 9 1 0 0.718547 -3.299405 1.206823 10 8 0 -1.537171 -1.929860 -0.279924 11 1 0 1.152254 -0.582253 -0.727305 12 1 0 1.055479 -0.676587 0.998595 13 1 0 -1.055479 0.676587 0.998595 14 1 0 -1.152254 0.582253 -0.727305 15 8 0 1.537171 1.929860 -0.279924 16 1 0 0.174330 4.054161 -0.133782 17 1 0 -1.359591 3.181110 -0.425604 18 1 0 -0.718547 3.299405 1.206823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0550934 0.9085991 0.7937026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3601079025 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.77D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000163 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.239036740 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0041 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 -0.000057287 0.000027747 0.000013084 2 6 0.000054188 -0.000016003 -0.000034800 3 6 0.000013571 -0.000003499 -0.000008247 4 6 -0.000013228 -0.000005191 0.000007907 5 6 -0.000052650 -0.000022890 0.000033279 6 6 0.000054880 0.000033113 -0.000010704 7 1 -0.000014583 -0.000007995 -0.000011989 8 1 -0.000018278 -0.000021973 0.000007489 9 1 -0.000013557 -0.000003421 0.000008132 10 8 0.000040697 0.000014506 -0.000028688 11 1 0.000019458 0.000004925 -0.000010142 12 1 -0.000010724 0.000009094 -0.000007667 13 1 0.000009997 0.000009285 0.000008386 14 1 -0.000019755 0.000002570 0.000010435 15 8 -0.000041626 0.000008971 0.000029606 16 1 0.000015205 -0.000007730 0.000011374 17 1 0.000019930 -0.000019813 -0.000009123 18 1 0.000013759 -0.000001697 -0.000008332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057287 RMS 0.000022688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051619 RMS 0.000012124 Search for a local minimum. Step number 12 out of a maximum of 90 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 6 7 8 9 10 11 12 DE= -6.42D-07 DEPred=-3.17D-07 R= 2.02D+00 Trust test= 2.02D+00 RLast= 4.04D-02 DXMaxT set to 5.00D-01 ITU= 0 1 -1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00030 0.00092 0.00253 0.00518 0.00539 Eigenvalues --- 0.00559 0.02759 0.03894 0.03919 0.05310 Eigenvalues --- 0.05468 0.06815 0.07148 0.07155 0.07410 Eigenvalues --- 0.09705 0.09893 0.12955 0.13033 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16137 Eigenvalues --- 0.21875 0.23289 0.24571 0.25000 0.25000 Eigenvalues --- 0.25807 0.29500 0.30490 0.30602 0.30791 Eigenvalues --- 0.32163 0.33260 0.33275 0.33520 0.33611 Eigenvalues --- 0.33956 0.34067 0.34390 0.34460 0.34805 Eigenvalues --- 0.35956 0.95091 0.98192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.47757817D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.23464 -0.97964 -0.02220 -0.00533 -0.22747 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00656889 RMS(Int)= 0.00002881 Iteration 2 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 1.37D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86131 -0.00001 0.00018 -0.00016 0.00001 2.86133 R2 2.05670 -0.00002 0.00014 -0.00016 -0.00002 2.05669 R3 2.06522 0.00001 -0.00013 0.00009 -0.00004 2.06518 R4 2.06824 0.00001 -0.00004 0.00010 0.00006 2.06830 R5 2.86965 -0.00001 0.00018 -0.00012 0.00006 2.86972 R6 2.29011 0.00005 -0.00022 0.00022 -0.00001 2.29010 R7 2.87264 -0.00001 0.00002 -0.00006 -0.00004 2.87260 R8 2.06896 -0.00001 -0.00007 0.00003 -0.00005 2.06892 R9 2.07060 -0.00001 0.00011 -0.00009 0.00002 2.07062 R10 2.86965 -0.00001 0.00018 -0.00012 0.00006 2.86972 R11 2.07060 -0.00001 0.00011 -0.00009 0.00002 2.07062 R12 2.06896 -0.00001 -0.00007 0.00003 -0.00005 2.06892 R13 2.86131 -0.00001 0.00018 -0.00016 0.00001 2.86133 R14 2.29011 0.00005 -0.00022 0.00022 -0.00001 2.29010 R15 2.05670 -0.00002 0.00014 -0.00016 -0.00002 2.05669 R16 2.06522 0.00001 -0.00013 0.00009 -0.00004 2.06518 R17 2.06824 0.00001 -0.00004 0.00010 0.00006 2.06830 A1 1.92036 -0.00000 -0.00005 0.00012 0.00006 1.92042 A2 1.93796 0.00001 0.00024 0.00023 0.00047 1.93843 A3 1.90936 0.00000 -0.00060 0.00000 -0.00060 1.90877 A4 1.92335 0.00001 0.00010 0.00028 0.00038 1.92372 A5 1.90512 0.00000 -0.00033 0.00002 -0.00031 1.90481 A6 1.86668 -0.00002 0.00065 -0.00068 -0.00003 1.86666 A7 2.02898 0.00002 -0.00041 0.00038 -0.00003 2.02895 A8 2.12231 -0.00001 0.00026 -0.00022 0.00004 2.12235 A9 2.13188 -0.00001 0.00015 -0.00015 -0.00000 2.13188 A10 1.98737 -0.00001 -0.00006 0.00006 -0.00001 1.98736 A11 1.90101 0.00001 0.00034 -0.00001 0.00032 1.90133 A12 1.88121 0.00000 -0.00069 0.00030 -0.00040 1.88081 A13 1.94273 -0.00000 0.00048 -0.00030 0.00018 1.94291 A14 1.92074 0.00000 -0.00005 -0.00023 -0.00028 1.92046 A15 1.82257 0.00000 -0.00004 0.00022 0.00018 1.82275 A16 1.98737 -0.00001 -0.00006 0.00006 -0.00001 1.98736 A17 1.92074 0.00000 -0.00005 -0.00023 -0.00028 1.92046 A18 1.94273 -0.00000 0.00048 -0.00030 0.00018 1.94291 A19 1.88121 0.00000 -0.00069 0.00030 -0.00040 1.88081 A20 1.90101 0.00001 0.00034 -0.00001 0.00032 1.90133 A21 1.82257 0.00000 -0.00004 0.00022 0.00018 1.82275 A22 2.02898 0.00002 -0.00041 0.00038 -0.00003 2.02895 A23 2.13188 -0.00001 0.00015 -0.00015 -0.00000 2.13188 A24 2.12231 -0.00001 0.00026 -0.00022 0.00004 2.12235 A25 1.92036 -0.00000 -0.00005 0.00012 0.00006 1.92042 A26 1.93796 0.00001 0.00024 0.00023 0.00047 1.93843 A27 1.90936 0.00000 -0.00060 0.00000 -0.00060 1.90877 A28 1.92335 0.00001 0.00010 0.00028 0.00038 1.92372 A29 1.90512 0.00000 -0.00033 0.00002 -0.00031 1.90481 A30 1.86668 -0.00002 0.00065 -0.00068 -0.00003 1.86666 D1 -2.96572 -0.00000 0.00658 -0.00026 0.00631 -2.95941 D2 0.17250 -0.00000 0.00640 -0.00001 0.00639 0.17889 D3 -0.83165 0.00001 0.00682 0.00033 0.00715 -0.82449 D4 2.30658 0.00001 0.00664 0.00059 0.00723 2.31380 D5 1.22464 -0.00000 0.00740 -0.00036 0.00704 1.23168 D6 -1.92032 -0.00000 0.00722 -0.00011 0.00711 -1.91321 D7 -2.99680 0.00001 0.00405 0.00034 0.00439 -2.99241 D8 -0.81735 0.00000 0.00489 -0.00002 0.00488 -0.81247 D9 1.15030 0.00001 0.00466 0.00038 0.00504 1.15534 D10 0.14819 0.00001 0.00424 0.00008 0.00432 0.15250 D11 2.32763 -0.00000 0.00508 -0.00027 0.00480 2.33244 D12 -1.98790 0.00001 0.00484 0.00012 0.00497 -1.98293 D13 -2.95040 -0.00000 0.00187 -0.00042 0.00145 -2.94895 D14 -0.83620 -0.00001 0.00090 -0.00017 0.00072 -0.83547 D15 1.17580 -0.00000 0.00110 -0.00022 0.00088 1.17668 D16 1.17580 -0.00000 0.00110 -0.00022 0.00088 1.17668 D17 -2.99318 -0.00001 0.00012 0.00003 0.00015 -2.99303 D18 -0.98119 -0.00001 0.00032 -0.00001 0.00031 -0.98088 D19 -0.83620 -0.00001 0.00090 -0.00017 0.00072 -0.83547 D20 1.27800 -0.00001 -0.00008 0.00008 0.00000 1.27800 D21 -2.99318 -0.00001 0.00012 0.00003 0.00015 -2.99303 D22 -2.99680 0.00001 0.00405 0.00034 0.00439 -2.99241 D23 0.14819 0.00001 0.00424 0.00008 0.00432 0.15250 D24 1.15030 0.00001 0.00466 0.00038 0.00504 1.15534 D25 -1.98790 0.00001 0.00484 0.00012 0.00497 -1.98293 D26 -0.81735 0.00000 0.00489 -0.00002 0.00488 -0.81247 D27 2.32763 -0.00000 0.00508 -0.00027 0.00480 2.33244 D28 -2.96572 -0.00000 0.00658 -0.00026 0.00631 -2.95941 D29 -0.83165 0.00001 0.00682 0.00033 0.00715 -0.82449 D30 1.22464 -0.00000 0.00740 -0.00036 0.00704 1.23168 D31 0.17250 -0.00000 0.00640 -0.00001 0.00639 0.17889 D32 2.30658 0.00001 0.00664 0.00059 0.00723 2.31380 D33 -1.92032 -0.00000 0.00722 -0.00011 0.00711 -1.91321 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.024489 0.001800 NO RMS Displacement 0.006569 0.001200 NO Predicted change in Energy=-9.404173D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001980 -0.040163 0.003991 2 6 0 0.009296 0.095871 1.511974 3 6 0 1.366013 -0.010600 2.185840 4 6 0 1.296009 -0.072707 3.703070 5 6 0 2.642181 0.087523 4.387367 6 6 0 2.668796 -0.164375 5.880178 7 1 0 3.623577 0.153296 6.294896 8 1 0 1.847920 0.355044 6.380853 9 1 0 2.532983 -1.233647 6.070261 10 8 0 3.641568 0.402563 3.778599 11 1 0 0.633289 0.713899 4.080777 12 1 0 0.833699 -1.005325 4.042384 13 1 0 1.899364 -0.874558 1.776261 14 1 0 1.963486 0.852857 1.872667 15 8 0 -1.009937 0.282705 2.140370 16 1 0 -0.980109 0.232613 -0.387635 17 1 0 0.773842 0.579813 -0.452122 18 1 0 0.217125 -1.077311 -0.268475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514148 0.000000 3 C 2.575412 1.518589 0.000000 4 C 3.920334 2.546557 1.520113 0.000000 5 C 5.120730 3.898723 2.546557 1.518589 0.000000 6 C 6.455854 5.120730 3.920334 2.575412 1.514148 7 H 7.263441 5.995221 4.691247 3.490876 2.146190 8 H 6.651518 5.210921 4.238403 2.767327 2.162499 9 H 6.682071 5.377230 4.236318 2.912298 2.142323 10 O 5.264895 4.292442 2.808155 2.394417 1.211869 11 H 4.194325 2.714789 2.156982 1.095723 2.126497 12 H 4.235389 2.880148 2.172462 1.094825 2.141013 13 H 2.729884 2.141013 1.094825 2.172462 2.880148 14 H 2.855257 2.126497 1.095723 2.156982 2.714789 15 O 2.384185 1.211869 2.394417 2.808155 4.292442 16 H 1.088353 2.146190 3.490876 4.691247 5.995221 17 H 1.092844 2.162499 2.767327 4.238403 5.210921 18 H 1.094496 2.142323 2.912298 4.236318 5.377230 6 7 8 9 10 6 C 0.000000 7 H 1.088353 0.000000 8 H 1.092844 1.789147 0.000000 9 H 1.094496 1.778614 1.757759 0.000000 10 O 2.384185 2.528677 3.160879 3.026196 0.000000 11 H 2.855257 3.762767 2.625729 3.370433 3.039405 12 H 2.729884 3.768240 2.889236 2.655557 3.152120 13 H 4.235389 4.944437 4.766218 4.355325 2.945449 14 H 4.194325 4.775081 4.537060 4.722036 2.579012 15 O 5.264895 6.224651 5.114125 5.504148 4.933018 16 H 7.263441 8.115198 7.336564 7.496409 6.224651 17 H 6.651518 7.336564 6.920529 6.994619 5.114125 18 H 6.682071 7.496409 6.994619 6.750349 5.504148 11 12 13 14 15 11 H 0.000000 12 H 1.731291 0.000000 13 H 3.071959 2.507599 0.000000 14 H 2.581566 3.071959 1.731291 0.000000 15 O 2.579012 2.945449 3.152120 3.039405 0.000000 16 H 4.775081 4.944437 3.768240 3.762767 2.528677 17 H 4.537060 4.766218 2.889236 2.625729 3.160879 18 H 4.722036 4.355325 2.655557 3.370433 3.026196 16 17 18 16 H 0.000000 17 H 1.789147 0.000000 18 H 1.778614 1.757759 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.434074 3.198608 0.159808 2 6 0 0.349688 1.917740 -0.034458 3 6 0 -0.434074 0.623912 0.099099 4 6 0 0.434074 -0.623912 0.099099 5 6 0 -0.349688 -1.917740 -0.034458 6 6 0 0.434074 -3.198608 0.159808 7 1 0 -0.170372 -4.054020 -0.135872 8 1 0 1.365941 -3.179251 -0.410770 9 1 0 0.707813 -3.300122 1.214645 10 8 0 -1.535141 -1.930546 -0.285783 11 1 0 1.152420 -0.581419 -0.727208 12 1 0 1.055747 -0.676323 0.998775 13 1 0 -1.055747 0.676323 0.998775 14 1 0 -1.152420 0.581419 -0.727208 15 8 0 1.535141 1.930546 -0.285783 16 1 0 0.170372 4.054020 -0.135872 17 1 0 -1.365941 3.179251 -0.410770 18 1 0 -0.707813 3.300122 1.214645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0551091 0.9083704 0.7939253 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3598149252 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.81D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000176 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.239037054 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0041 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 -0.000038740 0.000023181 0.000027582 2 6 0.000073312 -0.000017769 -0.000031943 3 6 -0.000016738 0.000003432 -0.000012626 4 6 0.000016454 0.000003746 0.000012907 5 6 -0.000071584 -0.000025930 0.000030234 6 6 0.000036706 0.000028243 -0.000025571 7 1 -0.000009043 -0.000006196 -0.000003556 8 1 -0.000006575 -0.000009959 0.000006177 9 1 -0.000006974 -0.000004595 0.000006279 10 8 0.000035281 0.000010915 -0.000019072 11 1 0.000008247 0.000004076 -0.000000520 12 1 -0.000009418 -0.000000704 -0.000003552 13 1 0.000009455 -0.000000234 0.000003515 14 1 -0.000008541 0.000003361 0.000000810 15 8 -0.000035973 0.000006579 0.000019757 16 1 0.000009514 -0.000005722 0.000003090 17 1 0.000007320 -0.000008897 -0.000006915 18 1 0.000007295 -0.000003527 -0.000006596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073312 RMS 0.000021342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041391 RMS 0.000010432 Search for a local minimum. Step number 13 out of a maximum of 90 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 6 7 8 9 10 11 12 13 DE= -3.14D-07 DEPred=-9.40D-08 R= 3.34D+00 Trust test= 3.34D+00 RLast= 2.91D-02 DXMaxT set to 5.00D-01 ITU= 0 0 1 -1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00035 0.00060 0.00169 0.00518 0.00539 Eigenvalues --- 0.00559 0.02782 0.03894 0.03930 0.05311 Eigenvalues --- 0.05374 0.06775 0.06815 0.07151 0.07414 Eigenvalues --- 0.09705 0.09895 0.12952 0.13033 0.15832 Eigenvalues --- 0.16000 0.16000 0.16000 0.16115 0.16206 Eigenvalues --- 0.21875 0.23120 0.25000 0.25000 0.25078 Eigenvalues --- 0.26433 0.29673 0.30490 0.30572 0.30791 Eigenvalues --- 0.32233 0.33260 0.33286 0.33520 0.33608 Eigenvalues --- 0.33988 0.34067 0.34390 0.34460 0.34796 Eigenvalues --- 0.35729 0.94881 0.98192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.68853416D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.91390 -1.11263 0.05114 0.26105 -0.11346 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00807296 RMS(Int)= 0.00003631 Iteration 2 RMS(Cart)= 0.00004047 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 1.38D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86133 -0.00002 0.00005 -0.00010 -0.00005 2.86128 R2 2.05669 -0.00001 -0.00003 -0.00002 -0.00004 2.05665 R3 2.06518 0.00000 0.00004 -0.00000 0.00003 2.06521 R4 2.06830 0.00001 -0.00002 0.00002 -0.00000 2.06830 R5 2.86972 -0.00002 0.00005 -0.00015 -0.00010 2.86962 R6 2.29010 0.00004 0.00001 0.00004 0.00006 2.29016 R7 2.87260 0.00000 -0.00006 0.00008 0.00002 2.87262 R8 2.06892 0.00000 -0.00001 0.00002 0.00001 2.06893 R9 2.07062 -0.00000 -0.00006 0.00001 -0.00006 2.07056 R10 2.86972 -0.00002 0.00005 -0.00015 -0.00010 2.86962 R11 2.07062 -0.00000 -0.00006 0.00001 -0.00006 2.07056 R12 2.06892 0.00000 -0.00001 0.00002 0.00001 2.06893 R13 2.86133 -0.00002 0.00005 -0.00010 -0.00005 2.86128 R14 2.29010 0.00004 0.00001 0.00004 0.00006 2.29016 R15 2.05669 -0.00001 -0.00003 -0.00002 -0.00004 2.05665 R16 2.06518 0.00000 0.00004 -0.00000 0.00003 2.06521 R17 2.06830 0.00001 -0.00002 0.00002 -0.00000 2.06830 A1 1.92042 0.00000 -0.00000 -0.00001 -0.00001 1.92041 A2 1.93843 0.00001 -0.00020 0.00005 -0.00015 1.93828 A3 1.90877 0.00000 0.00023 0.00004 0.00027 1.90903 A4 1.92372 0.00000 -0.00008 -0.00001 -0.00009 1.92364 A5 1.90481 -0.00000 0.00020 -0.00002 0.00018 1.90499 A6 1.86666 -0.00001 -0.00014 -0.00006 -0.00019 1.86646 A7 2.02895 0.00003 0.00005 0.00010 0.00016 2.02911 A8 2.12235 -0.00002 0.00002 -0.00007 -0.00005 2.12230 A9 2.13188 -0.00001 -0.00007 -0.00003 -0.00010 2.13178 A10 1.98736 -0.00001 -0.00010 -0.00010 -0.00020 1.98717 A11 1.90133 0.00001 -0.00016 0.00004 -0.00012 1.90121 A12 1.88081 0.00000 0.00029 -0.00001 0.00029 1.88110 A13 1.94291 -0.00000 -0.00045 0.00006 -0.00039 1.94253 A14 1.92046 0.00000 0.00045 0.00009 0.00054 1.92100 A15 1.82275 -0.00000 -0.00002 -0.00007 -0.00009 1.82266 A16 1.98736 -0.00001 -0.00010 -0.00010 -0.00020 1.98717 A17 1.92046 0.00000 0.00045 0.00009 0.00054 1.92100 A18 1.94291 -0.00000 -0.00045 0.00006 -0.00039 1.94253 A19 1.88081 0.00000 0.00029 -0.00001 0.00029 1.88110 A20 1.90133 0.00001 -0.00016 0.00004 -0.00012 1.90121 A21 1.82275 -0.00000 -0.00002 -0.00007 -0.00009 1.82266 A22 2.02895 0.00003 0.00005 0.00010 0.00016 2.02911 A23 2.13188 -0.00001 -0.00007 -0.00003 -0.00010 2.13178 A24 2.12235 -0.00002 0.00002 -0.00007 -0.00005 2.12230 A25 1.92042 0.00000 -0.00000 -0.00001 -0.00001 1.92041 A26 1.93843 0.00001 -0.00020 0.00005 -0.00015 1.93828 A27 1.90877 0.00000 0.00023 0.00004 0.00027 1.90903 A28 1.92372 0.00000 -0.00008 -0.00001 -0.00009 1.92364 A29 1.90481 -0.00000 0.00020 -0.00002 0.00018 1.90499 A30 1.86666 -0.00001 -0.00014 -0.00006 -0.00019 1.86646 D1 -2.95941 -0.00000 -0.00337 0.00003 -0.00334 -2.96274 D2 0.17889 -0.00000 -0.00299 -0.00004 -0.00303 0.17585 D3 -0.82449 0.00001 -0.00361 0.00005 -0.00356 -0.82805 D4 2.31380 0.00001 -0.00323 -0.00002 -0.00325 2.31055 D5 1.23168 -0.00000 -0.00376 0.00004 -0.00372 1.22796 D6 -1.91321 -0.00000 -0.00338 -0.00004 -0.00342 -1.91663 D7 -2.99241 0.00000 -0.00405 -0.00004 -0.00409 -2.99650 D8 -0.81247 -0.00000 -0.00483 -0.00001 -0.00484 -0.81731 D9 1.15534 0.00000 -0.00478 -0.00008 -0.00486 1.15048 D10 0.15250 0.00000 -0.00443 0.00003 -0.00440 0.14810 D11 2.33244 -0.00000 -0.00521 0.00007 -0.00514 2.32729 D12 -1.98293 0.00000 -0.00516 0.00000 -0.00516 -1.98809 D13 -2.94895 -0.00000 -0.01074 0.00002 -0.01072 -2.95967 D14 -0.83547 -0.00000 -0.01009 0.00000 -0.01009 -0.84557 D15 1.17668 -0.00000 -0.01011 0.00000 -0.01010 1.16657 D16 1.17668 -0.00000 -0.01011 0.00000 -0.01010 1.16657 D17 -2.99303 -0.00001 -0.00946 -0.00002 -0.00947 -3.00250 D18 -0.98088 -0.00000 -0.00947 -0.00001 -0.00949 -0.99036 D19 -0.83547 -0.00000 -0.01009 0.00000 -0.01009 -0.84557 D20 1.27800 -0.00001 -0.00945 -0.00002 -0.00946 1.26854 D21 -2.99303 -0.00001 -0.00946 -0.00002 -0.00947 -3.00250 D22 -2.99241 0.00000 -0.00405 -0.00004 -0.00409 -2.99650 D23 0.15250 0.00000 -0.00443 0.00003 -0.00440 0.14810 D24 1.15534 0.00000 -0.00478 -0.00008 -0.00486 1.15048 D25 -1.98293 0.00000 -0.00516 0.00000 -0.00516 -1.98809 D26 -0.81247 -0.00000 -0.00483 -0.00001 -0.00484 -0.81731 D27 2.33244 -0.00000 -0.00521 0.00007 -0.00514 2.32729 D28 -2.95941 -0.00000 -0.00337 0.00003 -0.00334 -2.96274 D29 -0.82449 0.00001 -0.00361 0.00005 -0.00356 -0.82805 D30 1.23168 -0.00000 -0.00376 0.00004 -0.00372 1.22796 D31 0.17889 -0.00000 -0.00299 -0.00004 -0.00303 0.17585 D32 2.31380 0.00001 -0.00323 -0.00002 -0.00325 2.31055 D33 -1.91321 -0.00000 -0.00338 -0.00004 -0.00342 -1.91663 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.027362 0.001800 NO RMS Displacement 0.008073 0.001200 NO Predicted change in Energy=-5.402601D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001758 -0.039759 0.003784 2 6 0 0.008526 0.091165 1.512201 3 6 0 1.365816 -0.007861 2.185937 4 6 0 1.295990 -0.069962 3.703187 5 6 0 2.643318 0.082925 4.386776 6 6 0 2.668544 -0.164007 5.880415 7 1 0 3.626919 0.145118 6.293238 8 1 0 1.853625 0.365954 6.379810 9 1 0 2.521358 -1.231023 6.074661 10 8 0 3.644886 0.388409 3.776663 11 1 0 0.637224 0.719478 4.081811 12 1 0 0.829327 -1.000582 4.042047 13 1 0 1.903349 -0.869525 1.776980 14 1 0 1.959121 0.858173 1.872060 15 8 0 -1.012122 0.268225 2.141187 16 1 0 -0.982791 0.224092 -0.386630 17 1 0 0.767298 0.590124 -0.450250 18 1 0 0.228494 -1.073443 -0.272622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514123 0.000000 3 C 2.575475 1.518539 0.000000 4 C 3.920542 2.546359 1.520125 0.000000 5 C 5.120752 3.899407 2.546359 1.518539 0.000000 6 C 6.456062 5.120752 3.920542 2.575475 1.514123 7 H 7.263519 5.996165 4.691046 3.491111 2.146145 8 H 6.652876 5.212822 4.238663 2.768626 2.162384 9 H 6.681375 5.373876 4.237166 2.910924 2.142496 10 O 5.264594 4.294095 2.807418 2.394330 1.211898 11 H 4.197028 2.718994 2.157360 1.095693 2.126644 12 H 4.233374 2.875021 2.172202 1.094830 2.140885 13 H 2.731697 2.140885 1.094830 2.172202 2.875021 14 H 2.853381 2.126644 1.095693 2.157360 2.718994 15 O 2.384152 1.211898 2.394330 2.807418 4.294095 16 H 1.088331 2.146145 3.491111 4.691046 5.996165 17 H 1.092862 2.162384 2.768626 4.238663 5.212822 18 H 1.094495 2.142496 2.910924 4.237166 5.373876 6 7 8 9 10 6 C 0.000000 7 H 1.088331 0.000000 8 H 1.092862 1.789088 0.000000 9 H 1.094495 1.778709 1.757646 0.000000 10 O 2.384152 2.528372 3.159984 3.027486 0.000000 11 H 2.853381 3.762789 2.624007 3.365393 3.041176 12 H 2.731697 3.769219 2.895124 2.654730 3.150730 13 H 4.233374 4.939309 4.766018 4.356911 2.934975 14 H 4.197028 4.778788 4.535771 4.726807 2.586502 15 O 5.264594 6.226989 5.117420 5.495948 4.937302 16 H 7.263519 8.116421 7.338262 7.492976 6.226989 17 H 6.652876 7.338262 6.919543 6.997697 5.117420 18 H 6.681375 7.492976 6.997697 6.750559 5.495948 11 12 13 14 15 11 H 0.000000 12 H 1.731211 0.000000 13 H 3.072499 2.510225 0.000000 14 H 2.578691 3.072499 1.731211 0.000000 15 O 2.586502 2.934975 3.150730 3.041176 0.000000 16 H 4.778788 4.939309 3.769219 3.762789 2.528372 17 H 4.535771 4.766018 2.895124 2.624007 3.159984 18 H 4.726807 4.356911 2.654730 3.365393 3.027486 16 17 18 16 H 0.000000 17 H 1.789088 0.000000 18 H 1.778709 1.757646 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.433910 3.198735 0.155937 2 6 0 0.351005 1.917847 -0.033283 3 6 0 -0.433910 0.624033 0.092869 4 6 0 0.433910 -0.624033 0.092869 5 6 0 -0.351005 -1.917847 -0.033283 6 6 0 0.433910 -3.198735 0.155937 7 1 0 -0.174249 -4.054468 -0.130993 8 1 0 1.359490 -3.181479 -0.424881 9 1 0 0.719338 -3.297736 1.207911 10 8 0 -1.538499 -1.930611 -0.274928 11 1 0 1.149251 -0.584495 -0.736148 12 1 0 1.058906 -0.673814 0.990395 13 1 0 -1.058906 0.673814 0.990395 14 1 0 -1.149251 0.584495 -0.736148 15 8 0 1.538499 1.930611 -0.274928 16 1 0 0.174249 4.054468 -0.130993 17 1 0 -1.359490 3.181479 -0.424881 18 1 0 -0.719338 3.297736 1.207911 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0550925 0.9086204 0.7934388 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3553552997 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.81D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000195 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -385.239037145 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0041 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 -0.000003869 0.000003819 0.000008383 2 6 0.000029949 -0.000007641 -0.000006105 3 6 -0.000019375 0.000008089 0.000001486 4 6 0.000018673 0.000009683 -0.000000791 5 6 -0.000029235 -0.000010431 0.000005398 6 6 0.000003530 0.000004754 -0.000008048 7 1 -0.000000730 -0.000001027 -0.000000736 8 1 -0.000001393 -0.000004214 0.000004178 9 1 0.000001093 -0.000000311 0.000002998 10 8 0.000019020 0.000007192 -0.000009257 11 1 -0.000001872 -0.000007975 -0.000001996 12 1 -0.000008173 0.000002581 0.000002775 13 1 0.000007935 0.000003425 -0.000002540 14 1 0.000002501 -0.000007934 0.000001374 15 8 -0.000019499 0.000004926 0.000009731 16 1 0.000000811 -0.000001021 0.000000656 17 1 0.000001708 -0.000003753 -0.000004490 18 1 -0.000001074 -0.000000161 -0.000003016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029949 RMS 0.000009101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022071 RMS 0.000004853 Search for a local minimum. Step number 14 out of a maximum of 90 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 5 6 7 8 9 10 11 12 13 14 DE= -9.10D-08 DEPred=-5.40D-08 R= 1.68D+00 Trust test= 1.68D+00 RLast= 3.60D-02 DXMaxT set to 5.00D-01 ITU= 0 0 0 1 -1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00035 0.00057 0.00136 0.00518 0.00539 Eigenvalues --- 0.00559 0.02791 0.03895 0.03931 0.05310 Eigenvalues --- 0.05349 0.06415 0.06822 0.07152 0.07412 Eigenvalues --- 0.09703 0.09826 0.12918 0.13032 0.15556 Eigenvalues --- 0.16000 0.16000 0.16000 0.16107 0.16178 Eigenvalues --- 0.21875 0.22831 0.24323 0.25000 0.25000 Eigenvalues --- 0.26013 0.29463 0.30490 0.30570 0.30791 Eigenvalues --- 0.32254 0.33260 0.33275 0.33520 0.33603 Eigenvalues --- 0.34030 0.34067 0.34390 0.34460 0.34813 Eigenvalues --- 0.35411 0.92699 0.98192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.48238976D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81741 0.60172 -0.43894 0.01981 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00420432 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.73D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86128 -0.00000 0.00001 -0.00003 -0.00002 2.86126 R2 2.05665 -0.00000 -0.00000 0.00000 -0.00000 2.05665 R3 2.06521 0.00000 -0.00002 0.00000 -0.00002 2.06519 R4 2.06830 0.00000 0.00003 0.00001 0.00004 2.06833 R5 2.86962 -0.00001 0.00004 -0.00007 -0.00003 2.86960 R6 2.29016 0.00002 -0.00001 0.00002 0.00001 2.29017 R7 2.87262 -0.00000 -0.00002 0.00002 -0.00001 2.87261 R8 2.06893 0.00000 -0.00002 0.00002 -0.00000 2.06893 R9 2.07056 -0.00001 0.00002 0.00000 0.00002 2.07058 R10 2.86962 -0.00001 0.00004 -0.00007 -0.00003 2.86960 R11 2.07056 -0.00001 0.00002 0.00000 0.00002 2.07058 R12 2.06893 0.00000 -0.00002 0.00002 -0.00000 2.06893 R13 2.86128 -0.00000 0.00001 -0.00003 -0.00002 2.86126 R14 2.29016 0.00002 -0.00001 0.00002 0.00001 2.29017 R15 2.05665 -0.00000 -0.00000 0.00000 -0.00000 2.05665 R16 2.06521 0.00000 -0.00002 0.00000 -0.00002 2.06519 R17 2.06830 0.00000 0.00003 0.00001 0.00004 2.06833 A1 1.92041 -0.00000 0.00003 -0.00000 0.00003 1.92044 A2 1.93828 0.00001 0.00024 0.00004 0.00028 1.93856 A3 1.90903 0.00000 -0.00031 0.00002 -0.00029 1.90874 A4 1.92364 -0.00000 0.00019 -0.00002 0.00017 1.92380 A5 1.90499 -0.00000 -0.00018 -0.00003 -0.00020 1.90478 A6 1.86646 -0.00000 0.00002 -0.00001 0.00001 1.86647 A7 2.02911 0.00001 -0.00004 0.00005 0.00001 2.02912 A8 2.12230 -0.00001 0.00002 -0.00004 -0.00003 2.12227 A9 2.13178 -0.00000 0.00002 -0.00001 0.00001 2.13179 A10 1.98717 -0.00000 0.00004 -0.00000 0.00004 1.98720 A11 1.90121 0.00000 0.00015 0.00002 0.00017 1.90138 A12 1.88110 0.00000 -0.00021 0.00002 -0.00019 1.88091 A13 1.94253 -0.00000 0.00015 -0.00000 0.00014 1.94267 A14 1.92100 0.00000 -0.00022 0.00002 -0.00021 1.92079 A15 1.82266 -0.00000 0.00009 -0.00006 0.00003 1.82269 A16 1.98717 -0.00000 0.00004 -0.00000 0.00004 1.98720 A17 1.92100 0.00000 -0.00022 0.00002 -0.00021 1.92079 A18 1.94253 -0.00000 0.00015 -0.00000 0.00014 1.94267 A19 1.88110 0.00000 -0.00021 0.00002 -0.00019 1.88091 A20 1.90121 0.00000 0.00015 0.00002 0.00017 1.90138 A21 1.82266 -0.00000 0.00009 -0.00006 0.00003 1.82269 A22 2.02911 0.00001 -0.00004 0.00005 0.00001 2.02912 A23 2.13178 -0.00000 0.00002 -0.00001 0.00001 2.13179 A24 2.12230 -0.00001 0.00002 -0.00004 -0.00003 2.12227 A25 1.92041 -0.00000 0.00003 -0.00000 0.00003 1.92044 A26 1.93828 0.00001 0.00024 0.00004 0.00028 1.93856 A27 1.90903 0.00000 -0.00031 0.00002 -0.00029 1.90874 A28 1.92364 -0.00000 0.00019 -0.00002 0.00017 1.92380 A29 1.90499 -0.00000 -0.00018 -0.00003 -0.00020 1.90478 A30 1.86646 -0.00000 0.00002 -0.00001 0.00001 1.86647 D1 -2.96274 -0.00000 0.00339 0.00000 0.00339 -2.95936 D2 0.17585 -0.00000 0.00337 -0.00002 0.00336 0.17921 D3 -0.82805 0.00000 0.00381 -0.00000 0.00381 -0.82424 D4 2.31055 0.00000 0.00379 -0.00002 0.00377 2.31432 D5 1.22796 0.00000 0.00378 0.00002 0.00380 1.23176 D6 -1.91663 0.00000 0.00376 0.00001 0.00377 -1.91286 D7 -2.99650 0.00000 0.00263 0.00000 0.00264 -2.99387 D8 -0.81731 0.00000 0.00297 0.00001 0.00299 -0.81433 D9 1.15048 0.00000 0.00305 -0.00004 0.00301 1.15350 D10 0.14810 0.00000 0.00265 0.00002 0.00267 0.15077 D11 2.32729 0.00000 0.00299 0.00003 0.00302 2.33031 D12 -1.98809 0.00000 0.00306 -0.00002 0.00305 -1.98505 D13 -2.95967 -0.00000 0.00275 -0.00001 0.00274 -2.95693 D14 -0.84557 0.00000 0.00234 0.00003 0.00237 -0.84320 D15 1.16657 -0.00000 0.00240 -0.00004 0.00237 1.16894 D16 1.16657 -0.00000 0.00240 -0.00004 0.00237 1.16894 D17 -3.00250 0.00000 0.00199 0.00001 0.00200 -3.00051 D18 -0.99036 -0.00000 0.00206 -0.00006 0.00200 -0.98837 D19 -0.84557 0.00000 0.00234 0.00003 0.00237 -0.84320 D20 1.26854 0.00001 0.00193 0.00007 0.00200 1.27054 D21 -3.00250 0.00000 0.00199 0.00001 0.00200 -3.00051 D22 -2.99650 0.00000 0.00263 0.00000 0.00264 -2.99387 D23 0.14810 0.00000 0.00265 0.00002 0.00267 0.15077 D24 1.15048 0.00000 0.00305 -0.00004 0.00301 1.15350 D25 -1.98809 0.00000 0.00306 -0.00002 0.00305 -1.98505 D26 -0.81731 0.00000 0.00297 0.00001 0.00299 -0.81433 D27 2.32729 0.00000 0.00299 0.00003 0.00302 2.33031 D28 -2.96274 -0.00000 0.00339 0.00000 0.00339 -2.95936 D29 -0.82805 0.00000 0.00381 -0.00000 0.00381 -0.82424 D30 1.22796 0.00000 0.00378 0.00002 0.00380 1.23176 D31 0.17585 -0.00000 0.00337 -0.00002 0.00336 0.17921 D32 2.31055 0.00000 0.00379 -0.00002 0.00377 2.31432 D33 -1.91663 0.00000 0.00376 0.00001 0.00377 -1.91286 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.014462 0.001800 NO RMS Displacement 0.004204 0.001200 NO Predicted change in Energy=-7.322298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001820 -0.040998 0.003944 2 6 0 0.008879 0.093348 1.512045 3 6 0 1.365925 -0.007589 2.185955 4 6 0 1.295859 -0.069700 3.703190 5 6 0 2.642795 0.085054 4.387100 6 6 0 2.668703 -0.165221 5.880159 7 1 0 3.625017 0.148568 6.294240 8 1 0 1.850271 0.358301 6.380572 9 1 0 2.528108 -1.233670 6.071499 10 8 0 3.643575 0.394517 3.777685 11 1 0 0.636192 0.719179 4.081443 12 1 0 0.830069 -1.000721 4.042144 13 1 0 1.902620 -0.869714 1.776871 14 1 0 1.960174 0.857928 1.872406 15 8 0 -1.011300 0.274479 2.140648 16 1 0 -0.981169 0.227749 -0.387354 17 1 0 0.771243 0.582843 -0.451595 18 1 0 0.221983 -1.076852 -0.269697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514111 0.000000 3 C 2.575464 1.518525 0.000000 4 C 3.920359 2.546374 1.520122 0.000000 5 C 5.120736 3.899169 2.546374 1.518525 0.000000 6 C 6.455774 5.120736 3.920359 2.575464 1.514111 7 H 7.263450 5.995739 4.691043 3.490868 2.146154 8 H 6.652147 5.211859 4.238310 2.767477 2.162565 9 H 6.681185 5.375511 4.236909 2.912413 2.142285 10 O 5.264950 4.293581 2.807665 2.394330 1.211906 11 H 4.196538 2.717902 2.157215 1.095703 2.126498 12 H 4.233221 2.876237 2.172300 1.094829 2.140999 13 H 2.730739 2.140999 1.094829 2.172300 2.876237 14 H 2.854582 2.126498 1.095703 2.157215 2.717902 15 O 2.384131 1.211906 2.394330 2.807665 4.293581 16 H 1.088331 2.146154 3.490868 4.691043 5.995739 17 H 1.092849 2.162565 2.767477 4.238310 5.211859 18 H 1.094514 2.142285 2.912413 4.236909 5.375511 6 7 8 9 10 6 C 0.000000 7 H 1.088331 0.000000 8 H 1.092849 1.789180 0.000000 9 H 1.094514 1.778596 1.757658 0.000000 10 O 2.384131 2.528613 3.161056 3.026028 0.000000 11 H 2.854582 3.762332 2.624921 3.369464 3.040070 12 H 2.730739 3.768891 2.890674 2.656292 3.151578 13 H 4.233221 4.940665 4.764958 4.355173 2.938105 14 H 4.196538 4.777814 4.537099 4.725433 2.584313 15 O 5.264950 6.226044 5.115913 5.500320 4.935804 16 H 7.263450 8.115844 7.337500 7.494502 6.226044 17 H 6.652147 7.337500 6.920493 6.995502 5.115913 18 H 6.681185 7.494502 6.995502 6.749339 5.500320 11 12 13 14 15 11 H 0.000000 12 H 1.731239 0.000000 13 H 3.072373 2.509779 0.000000 14 H 2.579152 3.072373 1.731239 0.000000 15 O 2.584313 2.938105 3.151578 3.040070 0.000000 16 H 4.777814 4.940665 3.768891 3.762332 2.528613 17 H 4.537099 4.764958 2.890674 2.624921 3.161056 18 H 4.725433 4.355173 2.656292 3.369464 3.026028 16 17 18 16 H 0.000000 17 H 1.789180 0.000000 18 H 1.778596 1.757658 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.434081 3.198567 0.158757 2 6 0 0.350281 1.917859 -0.033851 3 6 0 -0.434081 0.623912 0.094192 4 6 0 0.434081 -0.623912 0.094192 5 6 0 -0.350281 -1.917859 -0.033851 6 6 0 0.434081 -3.198567 0.158757 7 1 0 -0.171819 -4.054283 -0.132961 8 1 0 1.363520 -3.180270 -0.415811 9 1 0 0.712482 -3.298600 1.212534 10 8 0 -1.536952 -1.930886 -0.279527 11 1 0 1.150013 -0.583503 -0.734284 12 1 0 1.058417 -0.674167 0.992151 13 1 0 -1.058417 0.674167 0.992151 14 1 0 -1.150013 0.583503 -0.734284 15 8 0 1.536952 1.930886 -0.279527 16 1 0 0.171819 4.054283 -0.132961 17 1 0 -1.363520 3.180270 -0.415811 18 1 0 -0.712482 3.298600 1.212534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0552665 0.9084858 0.7936357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3579340759 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.82D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000117 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (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(RB3LYP) = -385.239037214 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0041 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 0.000001693 -0.000001015 0.000004353 2 6 0.000015620 -0.000002400 -0.000002218 3 6 -0.000014421 0.000002190 0.000000912 4 6 0.000014200 0.000003385 -0.000000694 5 6 -0.000015375 -0.000003790 0.000001976 6 6 -0.000001622 -0.000000803 -0.000004424 7 1 0.000001014 0.000000213 0.000001068 8 1 0.000001492 0.000000718 0.000001334 9 1 0.000001539 0.000000188 0.000000838 10 8 0.000007073 0.000002296 -0.000003197 11 1 -0.000002349 -0.000002239 0.000000730 12 1 -0.000003386 0.000000190 0.000000932 13 1 0.000003358 0.000000529 -0.000000904 14 1 0.000002516 -0.000001983 -0.000000895 15 8 -0.000007222 0.000001475 0.000003345 16 1 -0.000001031 0.000000215 -0.000001052 17 1 -0.000001548 0.000000700 -0.000001279 18 1 -0.000001551 0.000000131 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015620 RMS 0.000004674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007913 RMS 0.000002062 Search for a local minimum. Step number 15 out of a maximum of 90 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 6 7 8 9 10 11 12 13 14 15 DE= -6.90D-08 DEPred=-7.32D-08 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.75D-02 DXMaxT set to 5.00D-01 ITU= 0 0 0 0 1 -1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00035 0.00060 0.00162 0.00518 0.00539 Eigenvalues --- 0.00559 0.02788 0.03895 0.03932 0.05311 Eigenvalues --- 0.05535 0.06360 0.06826 0.07149 0.07414 Eigenvalues --- 0.09703 0.09763 0.12940 0.13032 0.15211 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16149 Eigenvalues --- 0.21875 0.22200 0.23928 0.25000 0.25000 Eigenvalues --- 0.25838 0.29398 0.30490 0.30584 0.30791 Eigenvalues --- 0.32130 0.33260 0.33272 0.33520 0.33597 Eigenvalues --- 0.34000 0.34067 0.34390 0.34460 0.34802 Eigenvalues --- 0.35466 0.91289 0.98192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.09625376D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01070 -0.01341 0.00270 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.96D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86126 -0.00000 -0.00000 -0.00001 -0.00001 2.86125 R2 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R3 2.06519 0.00000 -0.00000 0.00000 0.00000 2.06519 R4 2.06833 -0.00000 0.00000 0.00000 0.00000 2.06833 R5 2.86960 -0.00001 -0.00000 -0.00003 -0.00003 2.86957 R6 2.29017 0.00001 0.00000 0.00001 0.00001 2.29018 R7 2.87261 -0.00000 -0.00000 -0.00000 -0.00000 2.87261 R8 2.06893 0.00000 -0.00000 0.00000 0.00000 2.06893 R9 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 R10 2.86960 -0.00001 -0.00000 -0.00003 -0.00003 2.86957 R11 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 R12 2.06893 0.00000 -0.00000 0.00000 0.00000 2.06893 R13 2.86126 -0.00000 -0.00000 -0.00001 -0.00001 2.86125 R14 2.29017 0.00001 0.00000 0.00001 0.00001 2.29018 R15 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R16 2.06519 0.00000 -0.00000 0.00000 0.00000 2.06519 R17 2.06833 -0.00000 0.00000 0.00000 0.00000 2.06833 A1 1.92044 0.00000 0.00000 -0.00000 -0.00000 1.92043 A2 1.93856 0.00000 0.00000 0.00001 0.00002 1.93858 A3 1.90874 0.00000 -0.00000 0.00001 0.00001 1.90875 A4 1.92380 -0.00000 0.00000 -0.00001 -0.00001 1.92379 A5 1.90478 -0.00000 -0.00000 -0.00001 -0.00001 1.90477 A6 1.86647 -0.00000 0.00000 -0.00000 0.00000 1.86647 A7 2.02912 0.00000 -0.00000 0.00002 0.00002 2.02914 A8 2.12227 -0.00000 -0.00000 -0.00001 -0.00001 2.12226 A9 2.13179 -0.00000 0.00000 -0.00001 -0.00001 2.13178 A10 1.98720 -0.00000 0.00000 0.00001 0.00001 1.98721 A11 1.90138 0.00000 0.00000 0.00001 0.00002 1.90140 A12 1.88091 0.00000 -0.00000 0.00001 0.00001 1.88092 A13 1.94267 -0.00000 0.00000 -0.00001 -0.00000 1.94267 A14 1.92079 0.00000 -0.00000 0.00000 -0.00000 1.92079 A15 1.82269 -0.00000 0.00000 -0.00003 -0.00003 1.82266 A16 1.98720 -0.00000 0.00000 0.00001 0.00001 1.98721 A17 1.92079 0.00000 -0.00000 0.00000 -0.00000 1.92079 A18 1.94267 -0.00000 0.00000 -0.00001 -0.00000 1.94267 A19 1.88091 0.00000 -0.00000 0.00001 0.00001 1.88092 A20 1.90138 0.00000 0.00000 0.00001 0.00002 1.90140 A21 1.82269 -0.00000 0.00000 -0.00003 -0.00003 1.82266 A22 2.02912 0.00000 -0.00000 0.00002 0.00002 2.02914 A23 2.13179 -0.00000 0.00000 -0.00001 -0.00001 2.13178 A24 2.12227 -0.00000 -0.00000 -0.00001 -0.00001 2.12226 A25 1.92044 0.00000 0.00000 -0.00000 -0.00000 1.92043 A26 1.93856 0.00000 0.00000 0.00001 0.00002 1.93858 A27 1.90874 0.00000 -0.00000 0.00001 0.00001 1.90875 A28 1.92380 -0.00000 0.00000 -0.00001 -0.00001 1.92379 A29 1.90478 -0.00000 -0.00000 -0.00001 -0.00001 1.90477 A30 1.86647 -0.00000 0.00000 -0.00000 0.00000 1.86647 D1 -2.95936 -0.00000 0.00005 -0.00002 0.00003 -2.95933 D2 0.17921 -0.00000 0.00004 -0.00002 0.00002 0.17923 D3 -0.82424 -0.00000 0.00005 -0.00003 0.00002 -0.82422 D4 2.31432 -0.00000 0.00005 -0.00003 0.00002 2.31434 D5 1.23176 0.00000 0.00005 -0.00001 0.00004 1.23180 D6 -1.91286 0.00000 0.00005 -0.00001 0.00004 -1.91282 D7 -2.99387 0.00000 0.00004 0.00003 0.00007 -2.99379 D8 -0.81433 0.00000 0.00005 0.00004 0.00008 -0.81424 D9 1.15350 -0.00000 0.00005 0.00002 0.00006 1.15356 D10 0.15077 0.00000 0.00004 0.00003 0.00008 0.15085 D11 2.33031 0.00000 0.00005 0.00004 0.00009 2.33040 D12 -1.98505 -0.00000 0.00005 0.00002 0.00007 -1.98498 D13 -2.95693 -0.00000 0.00006 -0.00001 0.00005 -2.95689 D14 -0.84320 0.00000 0.00005 0.00001 0.00006 -0.84314 D15 1.16894 -0.00000 0.00005 -0.00003 0.00002 1.16896 D16 1.16894 -0.00000 0.00005 -0.00003 0.00002 1.16896 D17 -3.00051 0.00000 0.00005 -0.00001 0.00004 -3.00047 D18 -0.98837 -0.00000 0.00005 -0.00005 -0.00000 -0.98837 D19 -0.84320 0.00000 0.00005 0.00001 0.00006 -0.84314 D20 1.27054 0.00000 0.00005 0.00003 0.00007 1.27061 D21 -3.00051 0.00000 0.00005 -0.00001 0.00004 -3.00047 D22 -2.99387 0.00000 0.00004 0.00003 0.00007 -2.99379 D23 0.15077 0.00000 0.00004 0.00003 0.00008 0.15085 D24 1.15350 -0.00000 0.00005 0.00002 0.00006 1.15356 D25 -1.98505 -0.00000 0.00005 0.00002 0.00007 -1.98498 D26 -0.81433 0.00000 0.00005 0.00004 0.00008 -0.81424 D27 2.33031 0.00000 0.00005 0.00004 0.00009 2.33040 D28 -2.95936 -0.00000 0.00005 -0.00002 0.00003 -2.95933 D29 -0.82424 -0.00000 0.00005 -0.00003 0.00002 -0.82422 D30 1.23176 0.00000 0.00005 -0.00001 0.00004 1.23180 D31 0.17921 -0.00000 0.00004 -0.00002 0.00002 0.17923 D32 2.31432 -0.00000 0.00005 -0.00003 0.00002 2.31434 D33 -1.91286 0.00000 0.00005 -0.00001 0.00004 -1.91282 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-7.820117D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5185 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2119 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5201 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0948 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0957 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5185 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0957 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0948 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5141 -DE/DX = 0.0 ! ! R14 R(5,10) 1.2119 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0883 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.033 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.0715 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.3627 -DE/DX = 0.0 ! ! A4 A(16,1,17) 110.2257 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.1361 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.9411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2602 -DE/DX = 0.0 ! ! A8 A(1,2,15) 121.5972 -DE/DX = 0.0 ! ! A9 A(3,2,15) 122.1424 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.8582 -DE/DX = 0.0 ! ! A11 A(2,3,13) 108.9413 -DE/DX = 0.0 ! ! A12 A(2,3,14) 107.7683 -DE/DX = 0.0 ! ! A13 A(4,3,13) 111.3068 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.0532 -DE/DX = 0.0 ! ! A15 A(13,3,14) 104.4323 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.8582 -DE/DX = 0.0 ! ! A17 A(3,4,11) 110.0532 -DE/DX = 0.0 ! ! A18 A(3,4,12) 111.3068 -DE/DX = 0.0 ! ! A19 A(5,4,11) 107.7683 -DE/DX = 0.0 ! ! A20 A(5,4,12) 108.9413 -DE/DX = 0.0 ! ! A21 A(11,4,12) 104.4323 -DE/DX = 0.0 ! ! A22 A(4,5,6) 116.2602 -DE/DX = 0.0 ! ! A23 A(4,5,10) 122.1424 -DE/DX = 0.0 ! ! A24 A(6,5,10) 121.5972 -DE/DX = 0.0 ! ! A25 A(5,6,7) 110.033 -DE/DX = 0.0 ! ! A26 A(5,6,8) 111.0715 -DE/DX = 0.0 ! ! A27 A(5,6,9) 109.3627 -DE/DX = 0.0 ! ! A28 A(7,6,8) 110.2257 -DE/DX = 0.0 ! ! A29 A(7,6,9) 109.1361 -DE/DX = 0.0 ! ! A30 A(8,6,9) 106.9411 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -169.5586 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) 10.2679 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -47.2255 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 132.6009 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 70.5749 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -109.5986 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -171.5359 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -46.6575 -DE/DX = 0.0 ! ! D9 D(1,2,3,14) 66.0905 -DE/DX = 0.0 ! ! D10 D(15,2,3,4) 8.6387 -DE/DX = 0.0 ! ! D11 D(15,2,3,13) 133.5171 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -113.7349 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -169.4197 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -48.3116 -DE/DX = 0.0 ! ! D15 D(2,3,4,12) 66.9755 -DE/DX = 0.0 ! ! D16 D(13,3,4,5) 66.9755 -DE/DX = 0.0 ! ! D17 D(13,3,4,11) -171.9164 -DE/DX = 0.0 ! ! D18 D(13,3,4,12) -56.6294 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) -48.3116 -DE/DX = 0.0 ! ! D20 D(14,3,4,11) 72.7965 -DE/DX = 0.0 ! ! D21 D(14,3,4,12) -171.9164 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -171.5359 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) 8.6387 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 66.0905 -DE/DX = 0.0 ! ! D25 D(11,4,5,10) -113.7349 -DE/DX = 0.0 ! ! D26 D(12,4,5,6) -46.6575 -DE/DX = 0.0 ! ! D27 D(12,4,5,10) 133.5171 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -169.5586 -DE/DX = 0.0 ! ! D29 D(4,5,6,8) -47.2255 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 70.5749 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 10.2679 -DE/DX = 0.0 ! ! D32 D(10,5,6,8) 132.6009 -DE/DX = 0.0 ! ! D33 D(10,5,6,9) -109.5986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001820 -0.040998 0.003944 2 6 0 0.008879 0.093348 1.512045 3 6 0 1.365925 -0.007589 2.185955 4 6 0 1.295859 -0.069700 3.703190 5 6 0 2.642795 0.085054 4.387100 6 6 0 2.668703 -0.165221 5.880159 7 1 0 3.625017 0.148568 6.294240 8 1 0 1.850271 0.358301 6.380572 9 1 0 2.528108 -1.233670 6.071499 10 8 0 3.643575 0.394517 3.777685 11 1 0 0.636192 0.719179 4.081443 12 1 0 0.830069 -1.000721 4.042144 13 1 0 1.902620 -0.869714 1.776871 14 1 0 1.960174 0.857928 1.872406 15 8 0 -1.011300 0.274479 2.140648 16 1 0 -0.981169 0.227749 -0.387354 17 1 0 0.771243 0.582843 -0.451595 18 1 0 0.221983 -1.076852 -0.269697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514111 0.000000 3 C 2.575464 1.518525 0.000000 4 C 3.920359 2.546374 1.520122 0.000000 5 C 5.120736 3.899169 2.546374 1.518525 0.000000 6 C 6.455774 5.120736 3.920359 2.575464 1.514111 7 H 7.263450 5.995739 4.691043 3.490868 2.146154 8 H 6.652147 5.211859 4.238310 2.767477 2.162565 9 H 6.681185 5.375511 4.236909 2.912413 2.142285 10 O 5.264950 4.293581 2.807665 2.394330 1.211906 11 H 4.196538 2.717902 2.157215 1.095703 2.126498 12 H 4.233221 2.876237 2.172300 1.094829 2.140999 13 H 2.730739 2.140999 1.094829 2.172300 2.876237 14 H 2.854582 2.126498 1.095703 2.157215 2.717902 15 O 2.384131 1.211906 2.394330 2.807665 4.293581 16 H 1.088331 2.146154 3.490868 4.691043 5.995739 17 H 1.092849 2.162565 2.767477 4.238310 5.211859 18 H 1.094514 2.142285 2.912413 4.236909 5.375511 6 7 8 9 10 6 C 0.000000 7 H 1.088331 0.000000 8 H 1.092849 1.789180 0.000000 9 H 1.094514 1.778596 1.757658 0.000000 10 O 2.384131 2.528613 3.161056 3.026028 0.000000 11 H 2.854582 3.762332 2.624921 3.369464 3.040070 12 H 2.730739 3.768891 2.890674 2.656292 3.151578 13 H 4.233221 4.940665 4.764958 4.355173 2.938105 14 H 4.196538 4.777814 4.537099 4.725433 2.584313 15 O 5.264950 6.226044 5.115913 5.500320 4.935804 16 H 7.263450 8.115844 7.337500 7.494502 6.226044 17 H 6.652147 7.337500 6.920493 6.995502 5.115913 18 H 6.681185 7.494502 6.995502 6.749339 5.500320 11 12 13 14 15 11 H 0.000000 12 H 1.731239 0.000000 13 H 3.072373 2.509779 0.000000 14 H 2.579152 3.072373 1.731239 0.000000 15 O 2.584313 2.938105 3.151578 3.040070 0.000000 16 H 4.777814 4.940665 3.768891 3.762332 2.528613 17 H 4.537099 4.764958 2.890674 2.624921 3.161056 18 H 4.725433 4.355173 2.656292 3.369464 3.026028 16 17 18 16 H 0.000000 17 H 1.789180 0.000000 18 H 1.778596 1.757658 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.434081 3.198567 0.158757 2 6 0 0.350281 1.917859 -0.033851 3 6 0 -0.434081 0.623912 0.094192 4 6 0 0.434081 -0.623912 0.094192 5 6 0 -0.350281 -1.917859 -0.033851 6 6 0 0.434081 -3.198567 0.158757 7 1 0 -0.171819 -4.054283 -0.132961 8 1 0 1.363520 -3.180270 -0.415811 9 1 0 0.712482 -3.298600 1.212534 10 8 0 -1.536952 -1.930886 -0.279527 11 1 0 1.150013 -0.583503 -0.734284 12 1 0 1.058417 -0.674167 0.992151 13 1 0 -1.058417 0.674167 0.992151 14 1 0 -1.150013 0.583503 -0.734284 15 8 0 1.536952 1.930886 -0.279527 16 1 0 0.171819 4.054283 -0.132961 17 1 0 -1.363520 3.180270 -0.415811 18 1 0 -0.712482 3.298600 1.212534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0552665 0.9084858 0.7936357 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12116 -19.12116 -10.26974 -10.26973 -10.18787 Alpha occ. eigenvalues -- -10.18762 -10.18065 -10.18064 -1.05636 -1.05496 Alpha occ. eigenvalues -- -0.81141 -0.76899 -0.74373 -0.67209 -0.54442 Alpha occ. eigenvalues -- -0.53743 -0.49566 -0.49052 -0.46607 -0.45851 Alpha occ. eigenvalues -- -0.45119 -0.43899 -0.42818 -0.40950 -0.38879 Alpha occ. eigenvalues -- -0.38385 -0.37610 -0.36272 -0.35725 -0.26421 Alpha occ. eigenvalues -- -0.26128 Alpha virt. eigenvalues -- -0.03072 -0.02764 -0.00583 0.00597 0.02986 Alpha virt. eigenvalues -- 0.03390 0.03390 0.05013 0.05013 0.05180 Alpha virt. eigenvalues -- 0.06821 0.06877 0.07416 0.07884 0.09265 Alpha virt. eigenvalues -- 0.09541 0.10262 0.11056 0.12286 0.13250 Alpha virt. eigenvalues -- 0.13624 0.14307 0.14772 0.16725 0.16979 Alpha virt. eigenvalues -- 0.17954 0.18048 0.19150 0.19984 0.20354 Alpha virt. eigenvalues -- 0.20847 0.21681 0.22874 0.23138 0.23872 Alpha virt. eigenvalues -- 0.24681 0.26178 0.27256 0.27304 0.28209 Alpha virt. eigenvalues -- 0.28486 0.29523 0.29658 0.30517 0.31641 Alpha virt. eigenvalues -- 0.34210 0.34245 0.37623 0.38608 0.40029 Alpha virt. eigenvalues -- 0.40239 0.41532 0.42377 0.43326 0.44544 Alpha virt. eigenvalues -- 0.45576 0.47539 0.49745 0.51282 0.52295 Alpha virt. eigenvalues -- 0.54388 0.55247 0.55714 0.57813 0.58262 Alpha virt. eigenvalues -- 0.58416 0.60275 0.60616 0.61931 0.62714 Alpha virt. eigenvalues -- 0.63273 0.65908 0.65909 0.66168 0.66810 Alpha virt. eigenvalues -- 0.68417 0.68803 0.72175 0.72782 0.73918 Alpha virt. eigenvalues -- 0.74769 0.75088 0.77655 0.81394 0.84768 Alpha virt. eigenvalues -- 0.88406 0.89402 0.89722 0.93314 0.94966 Alpha virt. eigenvalues -- 0.98481 0.98787 0.99304 1.02196 1.03535 Alpha virt. eigenvalues -- 1.04081 1.06541 1.08578 1.09221 1.10490 Alpha virt. eigenvalues -- 1.11212 1.11734 1.16240 1.19416 1.20790 Alpha virt. eigenvalues -- 1.21379 1.23741 1.24528 1.26602 1.26820 Alpha virt. eigenvalues -- 1.26916 1.27946 1.29735 1.31490 1.34761 Alpha virt. eigenvalues -- 1.38826 1.40659 1.44008 1.44543 1.48489 Alpha virt. eigenvalues -- 1.52896 1.57065 1.61286 1.63129 1.63205 Alpha virt. eigenvalues -- 1.67105 1.68183 1.70008 1.73042 1.76885 Alpha virt. eigenvalues -- 1.80246 1.81367 1.82478 1.88494 1.89202 Alpha virt. eigenvalues -- 1.91868 1.92465 1.95100 1.95306 2.04239 Alpha virt. eigenvalues -- 2.05374 2.07972 2.17125 2.18446 2.19579 Alpha virt. eigenvalues -- 2.21554 2.24308 2.27420 2.28148 2.29217 Alpha virt. eigenvalues -- 2.32972 2.33367 2.34084 2.35930 2.36842 Alpha virt. eigenvalues -- 2.41389 2.43684 2.43990 2.45881 2.50866 Alpha virt. eigenvalues -- 2.53992 2.57418 2.57859 2.63779 2.65020 Alpha virt. eigenvalues -- 2.66434 2.66638 2.67219 2.79139 2.79372 Alpha virt. eigenvalues -- 2.82794 2.87420 2.87517 2.91362 2.91967 Alpha virt. eigenvalues -- 2.96852 2.99785 3.12229 3.16207 3.16682 Alpha virt. eigenvalues -- 3.21228 3.21311 3.26392 3.27922 3.28991 Alpha virt. eigenvalues -- 3.31537 3.33129 3.35681 3.40418 3.40844 Alpha virt. eigenvalues -- 3.43076 3.46216 3.47050 3.48632 3.48656 Alpha virt. eigenvalues -- 3.52617 3.54662 3.55515 3.55994 3.60562 Alpha virt. eigenvalues -- 3.62300 3.62975 3.65484 3.69915 3.74949 Alpha virt. eigenvalues -- 3.76538 3.80562 3.85846 3.89314 4.02083 Alpha virt. eigenvalues -- 4.17595 4.19233 4.21892 4.22268 4.24259 Alpha virt. eigenvalues -- 4.24774 4.26355 4.26876 4.42983 4.53503 Alpha virt. eigenvalues -- 4.62398 5.07271 5.08745 5.28825 5.35815 Alpha virt. eigenvalues -- 5.97650 5.99890 6.81517 6.82425 6.85950 Alpha virt. eigenvalues -- 6.86136 7.04763 7.07746 7.21867 7.22149 Alpha virt. eigenvalues -- 7.24434 7.25322 23.89935 23.91322 23.93567 Alpha virt. eigenvalues -- 24.02464 24.05256 24.14166 49.99751 50.00226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.684646 -0.123738 0.015433 -0.177899 0.000255 -0.000278 2 C -0.123738 5.340864 -0.171928 0.345819 -0.078985 0.000255 3 C 0.015433 -0.171928 6.143819 -0.619374 0.345819 -0.177899 4 C -0.177899 0.345819 -0.619374 6.143819 -0.171928 0.015433 5 C 0.000255 -0.078985 0.345819 -0.171928 5.340864 -0.123738 6 C -0.000278 0.000255 -0.177899 0.015433 -0.123738 5.684646 7 H 0.000015 0.000252 -0.000441 0.007783 -0.074204 0.445903 8 H -0.000210 -0.000638 0.006291 -0.005904 -0.014022 0.375916 9 H 0.000241 0.000460 0.003849 -0.000535 -0.013522 0.370884 10 O 0.000814 0.016339 -0.106122 0.009508 0.370020 -0.047617 11 H 0.004538 0.010315 -0.056382 0.411005 -0.013564 -0.021072 12 H -0.003061 0.005523 -0.114650 0.505853 -0.094019 0.035992 13 H 0.035992 -0.094019 0.505853 -0.114650 0.005523 -0.003061 14 H -0.021072 -0.013564 0.411005 -0.056382 0.010315 0.004538 15 O -0.047617 0.370020 0.009508 -0.106122 0.016339 0.000814 16 H 0.445903 -0.074204 0.007783 -0.000441 0.000252 0.000015 17 H 0.375916 -0.014022 -0.005904 0.006291 -0.000638 -0.000210 18 H 0.370884 -0.013522 -0.000535 0.003849 0.000460 0.000241 7 8 9 10 11 12 1 C 0.000015 -0.000210 0.000241 0.000814 0.004538 -0.003061 2 C 0.000252 -0.000638 0.000460 0.016339 0.010315 0.005523 3 C -0.000441 0.006291 0.003849 -0.106122 -0.056382 -0.114650 4 C 0.007783 -0.005904 -0.000535 0.009508 0.411005 0.505853 5 C -0.074204 -0.014022 -0.013522 0.370020 -0.013564 -0.094019 6 C 0.445903 0.375916 0.370884 -0.047617 -0.021072 0.035992 7 H 0.515752 -0.024371 -0.022105 0.005546 -0.000162 0.000173 8 H -0.024371 0.556163 -0.029969 0.002838 0.001506 -0.000458 9 H -0.022105 -0.029969 0.548214 0.000187 0.000456 0.000348 10 O 0.005546 0.002838 0.000187 8.189011 -0.002416 0.001087 11 H -0.000162 0.001506 0.000456 -0.002416 0.537570 -0.034333 12 H 0.000173 -0.000458 0.000348 0.001087 -0.034333 0.566654 13 H -0.000002 -0.000021 0.000077 0.000876 0.007518 -0.006680 14 H 0.000004 0.000002 -0.000015 0.002962 -0.004048 0.007518 15 O -0.000005 -0.000052 0.000033 0.000308 0.002962 0.000876 16 H 0.000000 -0.000000 0.000000 -0.000005 0.000004 -0.000002 17 H -0.000000 0.000000 0.000000 -0.000052 0.000002 -0.000021 18 H 0.000000 0.000000 -0.000000 0.000033 -0.000015 0.000077 13 14 15 16 17 18 1 C 0.035992 -0.021072 -0.047617 0.445903 0.375916 0.370884 2 C -0.094019 -0.013564 0.370020 -0.074204 -0.014022 -0.013522 3 C 0.505853 0.411005 0.009508 0.007783 -0.005904 -0.000535 4 C -0.114650 -0.056382 -0.106122 -0.000441 0.006291 0.003849 5 C 0.005523 0.010315 0.016339 0.000252 -0.000638 0.000460 6 C -0.003061 0.004538 0.000814 0.000015 -0.000210 0.000241 7 H -0.000002 0.000004 -0.000005 0.000000 -0.000000 0.000000 8 H -0.000021 0.000002 -0.000052 -0.000000 0.000000 0.000000 9 H 0.000077 -0.000015 0.000033 0.000000 0.000000 -0.000000 10 O 0.000876 0.002962 0.000308 -0.000005 -0.000052 0.000033 11 H 0.007518 -0.004048 0.002962 0.000004 0.000002 -0.000015 12 H -0.006680 0.007518 0.000876 -0.000002 -0.000021 0.000077 13 H 0.566654 -0.034333 0.001087 0.000173 -0.000458 0.000348 14 H -0.034333 0.537570 -0.002416 -0.000162 0.001506 0.000456 15 O 0.001087 -0.002416 8.189011 0.005546 0.002838 0.000187 16 H 0.000173 -0.000162 0.005546 0.515752 -0.024371 -0.022105 17 H -0.000458 0.001506 0.002838 -0.024371 0.556163 -0.029969 18 H 0.000348 0.000456 0.000187 -0.022105 -0.029969 0.548214 Mulliken charges: 1 1 C -0.560764 2 C 0.494772 3 C -0.196124 4 C -0.196124 5 C 0.494772 6 C -0.560764 7 H 0.145864 8 H 0.132930 9 H 0.141397 10 O -0.443317 11 H 0.156117 12 H 0.129124 13 H 0.129124 14 H 0.156117 15 O -0.443317 16 H 0.145864 17 H 0.132930 18 H 0.141397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.140572 2 C 0.494772 3 C 0.089117 4 C 0.089117 5 C 0.494772 6 C -0.140572 10 O -0.443317 15 O -0.443317 Electronic spatial extent (au): = 1431.0491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.1913 Tot= 1.1913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2952 YY= -45.9767 ZZ= -47.2119 XY= -12.0345 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8006 YY= 4.5179 ZZ= 3.2827 XY= -12.0345 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2755 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8064 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.5286 XYZ= 3.7866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.5834 YYYY= -1445.4978 ZZZZ= -81.4719 XXXY= -73.3470 XXXZ= -0.0000 YYYX= -74.2737 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -341.3714 XXZZ= -60.2252 YYZZ= -261.8475 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -16.3138 N-N= 3.593579340759D+02 E-N=-1.618257456039D+03 KE= 3.836697979453D+02 Symmetry A KE= 1.932199964873D+02 Symmetry B KE= 1.904498014580D+02 B after Tr= -0.013817 -0.130157 0.003528 Rot= 0.999999 0.000067 -0.001701 -0.000067 Ang= 0.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,4,A11,5,D10,0 H,3,B13,4,A12,5,D11,0 O,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.51411124 B2=1.5185248 B3=1.52012171 B4=1.5185248 B5=1.51411124 B6=1.08833076 B7=1.09284918 B8=1.09451372 B9=1.2119058 B10=1.09570277 B11=1.09482902 B12=1.09482902 B13=1.09570277 B14=1.2119058 B15=1.08833076 B16=1.09284918 B17=1.09451372 A1=116.26016358 A2=113.85819633 A3=113.85819633 A4=116.26016358 A5=110.0329567 A6=111.07151478 A7=109.3627486 A8=122.14244392 A9=110.05318314 A10=111.3068251 A11=111.3068251 A12=110.05318314 A13=121.59715533 A14=110.0329567 A15=111.07151478 A16=109.3627486 D1=-171.53588525 D2=-169.41971953 D3=-171.53588525 D4=-169.55856672 D5=-47.22547734 D6=70.57492331 D7=8.63871795 D8=-48.31160696 D9=66.97545931 D10=66.97545931 D11=-48.31160696 D12=179.82642687 D13=-169.55856672 D14=-47.22547734 D15=70.57492331 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C6H10O2\BESSELMAN\03-Ap r-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H10O2 2 ,5-hexanedione C2\\0,1\C,-0.0018201786,-0.0409981615,0.0039439452\C,0. 0088789661,0.0933480405,1.5120452275\C,1.3659253487,-0.007589465,2.185 9549462\C,1.2958589451,-0.0696996646,3.7031902722\C,2.6427947792,0.085 0539781,4.3871001657\C,2.6687026353,-0.1652211748,5.8801587655\H,3.625 0171198,0.1485675122,6.2942398024\H,1.8502706794,0.3583009104,6.380571 6911\H,2.5281083447,-1.2336697479,6.0714992511\O,3.6435750792,0.394517 0166,3.7776848053\H,0.6361920788,0.7191785828,4.0814432309\H,0.8300687 289,-1.0007210024,4.0421435465\H,1.9026202225,-0.8697144932,1.77687105 84\H,1.9601740492,0.8579277832,1.8724060035\O,-1.0113004146,0.27447887 89,2.1406478948\H,-0.9811693208,0.2277491092,-0.3873538963\H,0.7712427 182,0.582842507,-0.4515952014\H,0.2219825193,-1.0768521574,-0.26969658 75\\Version=ES64L-G16RevC.01\State=1-A\HF=-385.2390372\RMSD=8.443e-09\ RMSF=4.674e-06\Dipole=0.0185048,-0.4679776,-0.0183028\Quadrupole=-11.2 467047,2.4282073,8.8184974,-0.550475,0.2365547,-0.2400887\PG=C02 [X(C6 H10O2)]\\@ The archive entry for this job was punched. TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 29 minutes 15.0 seconds. Elapsed time: 0 days 0 hours 29 minutes 20.4 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 12:57:31 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/127000/Gau-76702.chk" -------------------------- C6H10O2 2,5-hexanedione C2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0018201786,-0.0409981615,0.0039439452 C,0,0.0088789661,0.0933480405,1.5120452275 C,0,1.3659253487,-0.007589465,2.1859549462 C,0,1.2958589451,-0.0696996646,3.7031902722 C,0,2.6427947792,0.0850539781,4.3871001657 C,0,2.6687026353,-0.1652211748,5.8801587655 H,0,3.6250171198,0.1485675122,6.2942398024 H,0,1.8502706794,0.3583009104,6.3805716911 H,0,2.5281083447,-1.2336697479,6.0714992511 O,0,3.6435750792,0.3945170166,3.7776848053 H,0,0.6361920788,0.7191785828,4.0814432309 H,0,0.8300687289,-1.0007210024,4.0421435465 H,0,1.9026202225,-0.8697144932,1.7768710584 H,0,1.9601740492,0.8579277832,1.8724060035 O,0,-1.0113004146,0.2744788789,2.1406478948 H,0,-0.9811693208,0.2277491092,-0.3873538963 H,0,0.7712427182,0.582842507,-0.4515952014 H,0,0.2219825193,-1.0768521574,-0.2696965875 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5185 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.2119 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5201 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0948 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0957 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5185 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0957 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0948 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5141 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.2119 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0928 calculate D2E/DX2 analytically ! ! R17 R(6,9) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 110.033 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.0715 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.3627 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 110.2257 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.1361 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.9411 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.2602 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 121.5972 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 122.1424 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.8582 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 108.9413 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 107.7683 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 111.3068 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.0532 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 104.4323 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.8582 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 110.0532 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 111.3068 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 107.7683 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 108.9413 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 104.4323 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 116.2602 calculate D2E/DX2 analytically ! ! A23 A(4,5,10) 122.1424 calculate D2E/DX2 analytically ! ! A24 A(6,5,10) 121.5972 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 110.033 calculate D2E/DX2 analytically ! ! A26 A(5,6,8) 111.0715 calculate D2E/DX2 analytically ! ! A27 A(5,6,9) 109.3627 calculate D2E/DX2 analytically ! ! A28 A(7,6,8) 110.2257 calculate D2E/DX2 analytically ! ! A29 A(7,6,9) 109.1361 calculate D2E/DX2 analytically ! ! A30 A(8,6,9) 106.9411 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -169.5586 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,15) 10.2679 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -47.2255 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,15) 132.6009 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 70.5749 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,15) -109.5986 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -171.5359 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) -46.6575 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,14) 66.0905 calculate D2E/DX2 analytically ! ! D10 D(15,2,3,4) 8.6387 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,13) 133.5171 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) -113.7349 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -169.4197 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -48.3116 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,12) 66.9755 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,5) 66.9755 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,11) -171.9164 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,12) -56.6294 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) -48.3116 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,11) 72.7965 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,12) -171.9164 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -171.5359 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,10) 8.6387 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 66.0905 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,10) -113.7349 calculate D2E/DX2 analytically ! ! D26 D(12,4,5,6) -46.6575 calculate D2E/DX2 analytically ! ! D27 D(12,4,5,10) 133.5171 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,7) -169.5586 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,8) -47.2255 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) 70.5749 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) 10.2679 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,8) 132.6009 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,9) -109.5986 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.001820 -0.040998 0.003944 2 6 0 0.008879 0.093348 1.512045 3 6 0 1.365925 -0.007589 2.185955 4 6 0 1.295859 -0.069700 3.703190 5 6 0 2.642795 0.085054 4.387100 6 6 0 2.668703 -0.165221 5.880159 7 1 0 3.625017 0.148568 6.294240 8 1 0 1.850271 0.358301 6.380572 9 1 0 2.528108 -1.233670 6.071499 10 8 0 3.643575 0.394517 3.777685 11 1 0 0.636192 0.719179 4.081443 12 1 0 0.830069 -1.000721 4.042144 13 1 0 1.902620 -0.869714 1.776871 14 1 0 1.960174 0.857928 1.872406 15 8 0 -1.011300 0.274479 2.140648 16 1 0 -0.981169 0.227749 -0.387354 17 1 0 0.771243 0.582843 -0.451595 18 1 0 0.221983 -1.076852 -0.269697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514111 0.000000 3 C 2.575464 1.518525 0.000000 4 C 3.920359 2.546374 1.520122 0.000000 5 C 5.120736 3.899169 2.546374 1.518525 0.000000 6 C 6.455774 5.120736 3.920359 2.575464 1.514111 7 H 7.263450 5.995739 4.691043 3.490868 2.146154 8 H 6.652147 5.211859 4.238310 2.767477 2.162565 9 H 6.681185 5.375511 4.236909 2.912413 2.142285 10 O 5.264950 4.293581 2.807665 2.394330 1.211906 11 H 4.196538 2.717902 2.157215 1.095703 2.126498 12 H 4.233221 2.876237 2.172300 1.094829 2.140999 13 H 2.730739 2.140999 1.094829 2.172300 2.876237 14 H 2.854582 2.126498 1.095703 2.157215 2.717902 15 O 2.384131 1.211906 2.394330 2.807665 4.293581 16 H 1.088331 2.146154 3.490868 4.691043 5.995739 17 H 1.092849 2.162565 2.767477 4.238310 5.211859 18 H 1.094514 2.142285 2.912413 4.236909 5.375511 6 7 8 9 10 6 C 0.000000 7 H 1.088331 0.000000 8 H 1.092849 1.789180 0.000000 9 H 1.094514 1.778596 1.757658 0.000000 10 O 2.384131 2.528613 3.161056 3.026028 0.000000 11 H 2.854582 3.762332 2.624921 3.369464 3.040070 12 H 2.730739 3.768891 2.890674 2.656292 3.151578 13 H 4.233221 4.940665 4.764958 4.355173 2.938105 14 H 4.196538 4.777814 4.537099 4.725433 2.584313 15 O 5.264950 6.226044 5.115913 5.500320 4.935804 16 H 7.263450 8.115844 7.337500 7.494502 6.226044 17 H 6.652147 7.337500 6.920493 6.995502 5.115913 18 H 6.681185 7.494502 6.995502 6.749339 5.500320 11 12 13 14 15 11 H 0.000000 12 H 1.731239 0.000000 13 H 3.072373 2.509779 0.000000 14 H 2.579152 3.072373 1.731239 0.000000 15 O 2.584313 2.938105 3.151578 3.040070 0.000000 16 H 4.777814 4.940665 3.768891 3.762332 2.528613 17 H 4.537099 4.764958 2.890674 2.624921 3.161056 18 H 4.725433 4.355173 2.656292 3.369464 3.026028 16 17 18 16 H 0.000000 17 H 1.789180 0.000000 18 H 1.778596 1.757658 0.000000 Stoichiometry C6H10O2 Framework group C2[X(C6H10O2)] Deg. of freedom 25 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 -0.434081 3.198567 0.158757 2 6 0 0.350281 1.917859 -0.033851 3 6 0 -0.434081 0.623912 0.094192 4 6 0 0.434081 -0.623912 0.094192 5 6 0 -0.350281 -1.917859 -0.033851 6 6 0 0.434081 -3.198567 0.158757 7 1 0 -0.171819 -4.054283 -0.132961 8 1 0 1.363520 -3.180270 -0.415811 9 1 0 0.712482 -3.298600 1.212534 10 8 0 -1.536952 -1.930886 -0.279527 11 1 0 1.150013 -0.583503 -0.734284 12 1 0 1.058417 -0.674167 0.992151 13 1 0 -1.058417 0.674167 0.992151 14 1 0 -1.150013 0.583503 -0.734284 15 8 0 1.536952 1.930886 -0.279527 16 1 0 0.171819 4.054283 -0.132961 17 1 0 -1.363520 3.180270 -0.415811 18 1 0 -0.712482 3.298600 1.212534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0552665 0.9084858 0.7936357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted cartesian basis functions of B symmetry. There are 138 symmetry adapted basis functions of A symmetry. There are 138 symmetry adapted basis functions of B symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3579340759 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 6.82D-06 NBF= 138 138 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 138 138 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127000/Gau-76702.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) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (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(RB3LYP) = -385.239037214 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 276 NBasis= 276 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 276 NOA= 31 NOB= 31 NVA= 245 NVB= 245 **** Warning!!: The largest alpha MO coefficient is 0.96189651D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 2.53D-14 3.33D-09 XBig12= 7.01D+01 3.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.53D-14 3.33D-09 XBig12= 2.93D+01 1.37D+00. 30 vectors produced by pass 2 Test12= 2.53D-14 3.33D-09 XBig12= 2.24D+00 2.12D-01. 30 vectors produced by pass 3 Test12= 2.53D-14 3.33D-09 XBig12= 3.47D-02 1.90D-02. 30 vectors produced by pass 4 Test12= 2.53D-14 3.33D-09 XBig12= 1.44D-04 1.21D-03. 30 vectors produced by pass 5 Test12= 2.53D-14 3.33D-09 XBig12= 4.55D-07 7.03D-05. 15 vectors produced by pass 6 Test12= 2.53D-14 3.33D-09 XBig12= 1.03D-09 3.49D-06. 3 vectors produced by pass 7 Test12= 2.53D-14 3.33D-09 XBig12= 1.88D-12 1.46D-07. 1 vectors produced by pass 8 Test12= 2.53D-14 3.33D-09 XBig12= 5.49D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 199 with 30 vectors. Isotropic polarizability for W= 0.000000 78.08 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) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12116 -19.12116 -10.26974 -10.26973 -10.18786 Alpha occ. eigenvalues -- -10.18762 -10.18065 -10.18065 -1.05636 -1.05496 Alpha occ. eigenvalues -- -0.81141 -0.76899 -0.74373 -0.67209 -0.54442 Alpha occ. eigenvalues -- -0.53743 -0.49566 -0.49052 -0.46607 -0.45851 Alpha occ. eigenvalues -- -0.45119 -0.43899 -0.42818 -0.40950 -0.38879 Alpha occ. eigenvalues -- -0.38385 -0.37610 -0.36272 -0.35725 -0.26421 Alpha occ. eigenvalues -- -0.26128 Alpha virt. eigenvalues -- -0.03072 -0.02764 -0.00583 0.00597 0.02986 Alpha virt. eigenvalues -- 0.03390 0.03390 0.05013 0.05013 0.05180 Alpha virt. eigenvalues -- 0.06821 0.06877 0.07416 0.07884 0.09265 Alpha virt. eigenvalues -- 0.09541 0.10262 0.11056 0.12286 0.13250 Alpha virt. eigenvalues -- 0.13624 0.14307 0.14772 0.16725 0.16979 Alpha virt. eigenvalues -- 0.17954 0.18048 0.19150 0.19984 0.20354 Alpha virt. eigenvalues -- 0.20847 0.21681 0.22874 0.23138 0.23872 Alpha virt. eigenvalues -- 0.24681 0.26178 0.27256 0.27304 0.28209 Alpha virt. eigenvalues -- 0.28486 0.29523 0.29658 0.30517 0.31641 Alpha virt. eigenvalues -- 0.34210 0.34245 0.37623 0.38608 0.40029 Alpha virt. eigenvalues -- 0.40239 0.41532 0.42377 0.43326 0.44544 Alpha virt. eigenvalues -- 0.45576 0.47539 0.49745 0.51282 0.52295 Alpha virt. eigenvalues -- 0.54388 0.55247 0.55714 0.57813 0.58262 Alpha virt. eigenvalues -- 0.58416 0.60275 0.60616 0.61931 0.62714 Alpha virt. eigenvalues -- 0.63273 0.65908 0.65909 0.66168 0.66810 Alpha virt. eigenvalues -- 0.68417 0.68803 0.72175 0.72782 0.73918 Alpha virt. eigenvalues -- 0.74769 0.75088 0.77655 0.81394 0.84768 Alpha virt. eigenvalues -- 0.88406 0.89402 0.89722 0.93314 0.94966 Alpha virt. eigenvalues -- 0.98481 0.98787 0.99304 1.02196 1.03535 Alpha virt. eigenvalues -- 1.04081 1.06541 1.08578 1.09221 1.10490 Alpha virt. eigenvalues -- 1.11212 1.11734 1.16240 1.19416 1.20790 Alpha virt. eigenvalues -- 1.21379 1.23741 1.24528 1.26602 1.26821 Alpha virt. eigenvalues -- 1.26916 1.27946 1.29735 1.31490 1.34761 Alpha virt. eigenvalues -- 1.38826 1.40659 1.44008 1.44543 1.48489 Alpha virt. eigenvalues -- 1.52896 1.57065 1.61286 1.63129 1.63205 Alpha virt. eigenvalues -- 1.67105 1.68183 1.70008 1.73042 1.76885 Alpha virt. eigenvalues -- 1.80246 1.81367 1.82478 1.88494 1.89202 Alpha virt. eigenvalues -- 1.91868 1.92465 1.95100 1.95306 2.04239 Alpha virt. eigenvalues -- 2.05374 2.07972 2.17125 2.18446 2.19579 Alpha virt. eigenvalues -- 2.21554 2.24308 2.27420 2.28148 2.29217 Alpha virt. eigenvalues -- 2.32972 2.33367 2.34084 2.35930 2.36842 Alpha virt. eigenvalues -- 2.41389 2.43684 2.43990 2.45881 2.50866 Alpha virt. eigenvalues -- 2.53992 2.57418 2.57859 2.63779 2.65020 Alpha virt. eigenvalues -- 2.66434 2.66638 2.67219 2.79139 2.79372 Alpha virt. eigenvalues -- 2.82794 2.87420 2.87517 2.91362 2.91967 Alpha virt. eigenvalues -- 2.96852 2.99785 3.12229 3.16207 3.16682 Alpha virt. eigenvalues -- 3.21228 3.21311 3.26392 3.27922 3.28991 Alpha virt. eigenvalues -- 3.31537 3.33129 3.35681 3.40418 3.40844 Alpha virt. eigenvalues -- 3.43076 3.46216 3.47050 3.48632 3.48656 Alpha virt. eigenvalues -- 3.52617 3.54662 3.55515 3.55994 3.60562 Alpha virt. eigenvalues -- 3.62300 3.62975 3.65484 3.69915 3.74949 Alpha virt. eigenvalues -- 3.76538 3.80562 3.85846 3.89314 4.02083 Alpha virt. eigenvalues -- 4.17595 4.19233 4.21892 4.22268 4.24259 Alpha virt. eigenvalues -- 4.24774 4.26355 4.26876 4.42983 4.53503 Alpha virt. eigenvalues -- 4.62398 5.07271 5.08745 5.28825 5.35815 Alpha virt. eigenvalues -- 5.97650 5.99890 6.81517 6.82425 6.85950 Alpha virt. eigenvalues -- 6.86136 7.04763 7.07746 7.21867 7.22149 Alpha virt. eigenvalues -- 7.24434 7.25322 23.89935 23.91322 23.93567 Alpha virt. eigenvalues -- 24.02464 24.05256 24.14166 49.99751 50.00226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.684646 -0.123737 0.015432 -0.177899 0.000255 -0.000278 2 C -0.123737 5.340864 -0.171928 0.345819 -0.078985 0.000255 3 C 0.015432 -0.171928 6.143819 -0.619374 0.345819 -0.177899 4 C -0.177899 0.345819 -0.619374 6.143819 -0.171928 0.015432 5 C 0.000255 -0.078985 0.345819 -0.171928 5.340864 -0.123737 6 C -0.000278 0.000255 -0.177899 0.015432 -0.123737 5.684646 7 H 0.000015 0.000252 -0.000441 0.007783 -0.074204 0.445903 8 H -0.000210 -0.000638 0.006291 -0.005904 -0.014022 0.375916 9 H 0.000241 0.000460 0.003849 -0.000535 -0.013522 0.370884 10 O 0.000814 0.016339 -0.106122 0.009508 0.370020 -0.047617 11 H 0.004538 0.010315 -0.056382 0.411005 -0.013564 -0.021072 12 H -0.003061 0.005523 -0.114650 0.505853 -0.094019 0.035992 13 H 0.035992 -0.094019 0.505853 -0.114650 0.005523 -0.003061 14 H -0.021072 -0.013564 0.411005 -0.056382 0.010315 0.004538 15 O -0.047617 0.370020 0.009508 -0.106122 0.016339 0.000814 16 H 0.445903 -0.074204 0.007783 -0.000441 0.000252 0.000015 17 H 0.375916 -0.014022 -0.005904 0.006291 -0.000638 -0.000210 18 H 0.370884 -0.013522 -0.000535 0.003849 0.000460 0.000241 7 8 9 10 11 12 1 C 0.000015 -0.000210 0.000241 0.000814 0.004538 -0.003061 2 C 0.000252 -0.000638 0.000460 0.016339 0.010315 0.005523 3 C -0.000441 0.006291 0.003849 -0.106122 -0.056382 -0.114650 4 C 0.007783 -0.005904 -0.000535 0.009508 0.411005 0.505853 5 C -0.074204 -0.014022 -0.013522 0.370020 -0.013564 -0.094019 6 C 0.445903 0.375916 0.370884 -0.047617 -0.021072 0.035992 7 H 0.515752 -0.024371 -0.022105 0.005546 -0.000162 0.000173 8 H -0.024371 0.556163 -0.029969 0.002838 0.001506 -0.000458 9 H -0.022105 -0.029969 0.548214 0.000187 0.000456 0.000348 10 O 0.005546 0.002838 0.000187 8.189012 -0.002416 0.001087 11 H -0.000162 0.001506 0.000456 -0.002416 0.537570 -0.034333 12 H 0.000173 -0.000458 0.000348 0.001087 -0.034333 0.566654 13 H -0.000002 -0.000021 0.000077 0.000876 0.007518 -0.006680 14 H 0.000004 0.000002 -0.000015 0.002962 -0.004048 0.007518 15 O -0.000005 -0.000052 0.000033 0.000308 0.002962 0.000876 16 H 0.000000 -0.000000 0.000000 -0.000005 0.000004 -0.000002 17 H -0.000000 0.000000 0.000000 -0.000052 0.000002 -0.000021 18 H 0.000000 0.000000 -0.000000 0.000033 -0.000015 0.000077 13 14 15 16 17 18 1 C 0.035992 -0.021072 -0.047617 0.445903 0.375916 0.370884 2 C -0.094019 -0.013564 0.370020 -0.074204 -0.014022 -0.013522 3 C 0.505853 0.411005 0.009508 0.007783 -0.005904 -0.000535 4 C -0.114650 -0.056382 -0.106122 -0.000441 0.006291 0.003849 5 C 0.005523 0.010315 0.016339 0.000252 -0.000638 0.000460 6 C -0.003061 0.004538 0.000814 0.000015 -0.000210 0.000241 7 H -0.000002 0.000004 -0.000005 0.000000 -0.000000 0.000000 8 H -0.000021 0.000002 -0.000052 -0.000000 0.000000 0.000000 9 H 0.000077 -0.000015 0.000033 0.000000 0.000000 -0.000000 10 O 0.000876 0.002962 0.000308 -0.000005 -0.000052 0.000033 11 H 0.007518 -0.004048 0.002962 0.000004 0.000002 -0.000015 12 H -0.006680 0.007518 0.000876 -0.000002 -0.000021 0.000077 13 H 0.566654 -0.034333 0.001087 0.000173 -0.000458 0.000348 14 H -0.034333 0.537570 -0.002416 -0.000162 0.001506 0.000456 15 O 0.001087 -0.002416 8.189012 0.005546 0.002838 0.000187 16 H 0.000173 -0.000162 0.005546 0.515752 -0.024371 -0.022105 17 H -0.000458 0.001506 0.002838 -0.024371 0.556163 -0.029969 18 H 0.000348 0.000456 0.000187 -0.022105 -0.029969 0.548214 Mulliken charges: 1 1 C -0.560764 2 C 0.494773 3 C -0.196124 4 C -0.196124 5 C 0.494773 6 C -0.560764 7 H 0.145864 8 H 0.132930 9 H 0.141397 10 O -0.443318 11 H 0.156117 12 H 0.129124 13 H 0.129124 14 H 0.156117 15 O -0.443318 16 H 0.145864 17 H 0.132930 18 H 0.141397 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.140572 2 C 0.494773 3 C 0.089117 4 C 0.089117 5 C 0.494773 6 C -0.140572 10 O -0.443318 15 O -0.443318 APT charges: 1 1 C -0.125276 2 C 0.821359 3 C -0.075570 4 C -0.075570 5 C 0.821359 6 C -0.125276 7 H 0.009522 8 H 0.019296 9 H 0.020763 10 O -0.694921 11 H 0.028557 12 H -0.003729 13 H -0.003729 14 H 0.028557 15 O -0.694921 16 H 0.009522 17 H 0.019296 18 H 0.020763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075695 2 C 0.821359 3 C -0.050743 4 C -0.050743 5 C 0.821359 6 C -0.075695 10 O -0.694921 15 O -0.694921 Electronic spatial extent (au): = 1431.0491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.1913 Tot= 1.1913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2952 YY= -45.9767 ZZ= -47.2119 XY= -12.0345 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8006 YY= 4.5179 ZZ= 3.2827 XY= -12.0345 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.2755 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8064 XZZ= -0.0000 YZZ= -0.0000 YYZ= 4.5286 XYZ= 3.7866 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.5835 YYYY= -1445.4981 ZZZZ= -81.4719 XXXY= -73.3470 XXXZ= 0.0000 YYYX= -74.2736 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -341.3714 XXZZ= -60.2252 YYZZ= -261.8475 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -16.3138 N-N= 3.593579340759D+02 E-N=-1.618257447486D+03 KE= 3.836697953754D+02 Symmetry A KE= 1.932199951579D+02 Symmetry B KE= 1.904498002176D+02 Exact polarizability: 80.919 -1.566 94.071 0.000 0.000 59.252 Approx polarizability: 130.170 0.118 103.506 -0.000 -0.000 91.456 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9370 0.0006 0.0006 0.0010 3.2689 5.5452 Low frequencies --- 21.8727 58.1759 80.2374 Diagonal vibrational polarizability: 5.1167342 33.4938616 767.6395579 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 A B Frequencies -- 21.8726 58.1758 80.2370 Red. masses -- 3.9220 2.8533 1.3433 Frc consts -- 0.0011 0.0057 0.0051 IR Inten -- 13.6010 0.0140 0.2298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.14 -0.02 0.01 -0.20 -0.03 -0.01 -0.04 2 6 0.01 0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 0.02 3 6 -0.00 -0.00 -0.14 0.00 0.00 0.21 0.03 -0.01 0.10 4 6 0.00 0.00 -0.14 -0.00 -0.00 0.21 0.03 -0.01 -0.10 5 6 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.02 6 6 0.03 0.00 -0.14 0.02 -0.01 -0.20 -0.03 -0.01 0.04 7 1 -0.04 -0.01 0.05 -0.01 0.02 -0.25 0.06 0.01 -0.20 8 1 -0.12 -0.02 -0.38 -0.04 0.05 -0.28 0.14 0.06 0.31 9 1 0.31 0.04 -0.21 0.11 -0.14 -0.23 -0.34 -0.11 0.11 10 8 -0.06 -0.02 0.25 0.01 0.04 -0.00 -0.00 0.01 -0.00 11 1 -0.06 -0.05 -0.19 0.09 0.07 0.29 -0.13 0.02 -0.25 12 1 0.07 0.06 -0.18 -0.10 -0.09 0.27 0.21 -0.05 -0.23 13 1 -0.07 -0.06 -0.18 0.10 0.09 0.27 0.21 -0.05 0.23 14 1 0.06 0.05 -0.19 -0.09 -0.07 0.29 -0.13 0.02 0.25 15 8 0.06 0.02 0.25 -0.01 -0.04 -0.00 -0.00 0.01 0.00 16 1 0.04 0.01 0.05 0.01 -0.02 -0.25 0.06 0.01 0.20 17 1 0.12 0.02 -0.38 0.04 -0.05 -0.28 0.14 0.06 -0.31 18 1 -0.31 -0.04 -0.21 -0.11 0.14 -0.23 -0.34 -0.11 -0.11 4 5 6 A B B Frequencies -- 98.1991 104.7543 129.1646 Red. masses -- 1.1146 1.4754 3.0848 Frc consts -- 0.0063 0.0095 0.0303 IR Inten -- 0.5348 1.8186 12.3455 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.03 -0.06 -0.03 -0.05 -0.14 -0.10 0.04 2 6 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.02 0.01 -0.03 3 6 -0.00 -0.00 0.02 0.05 -0.02 0.07 0.13 -0.05 -0.09 4 6 0.00 0.00 0.02 0.05 -0.02 -0.07 0.13 -0.05 0.09 5 6 0.00 0.00 0.01 0.00 -0.00 -0.02 0.02 0.01 0.03 6 6 -0.01 0.00 0.03 -0.06 -0.03 0.05 -0.14 -0.10 -0.04 7 1 -0.14 -0.03 0.39 -0.20 -0.03 0.37 -0.22 0.00 -0.18 8 1 -0.20 -0.15 -0.29 -0.22 -0.21 -0.21 -0.08 -0.16 0.06 9 1 0.36 0.20 -0.05 0.23 0.16 -0.01 -0.26 -0.25 -0.02 10 8 0.01 0.00 -0.05 0.01 0.04 -0.05 0.01 0.15 0.06 11 1 0.01 0.01 0.02 -0.06 -0.01 -0.17 0.26 -0.12 0.20 12 1 -0.01 0.00 0.02 0.17 -0.05 -0.16 -0.03 -0.06 0.20 13 1 0.01 -0.00 0.02 0.17 -0.05 0.16 -0.03 -0.06 -0.20 14 1 -0.01 -0.01 0.02 -0.06 -0.01 0.17 0.26 -0.12 -0.20 15 8 -0.01 -0.00 -0.05 0.01 0.04 0.05 0.01 0.15 -0.06 16 1 0.14 0.03 0.39 -0.20 -0.03 -0.37 -0.22 0.00 0.18 17 1 0.20 0.15 -0.29 -0.22 -0.21 0.21 -0.08 -0.16 -0.06 18 1 -0.36 -0.20 -0.05 0.23 0.16 0.01 -0.26 -0.25 0.02 7 8 9 A A B Frequencies -- 254.3045 311.1494 444.9375 Red. masses -- 8.6391 2.9201 2.4554 Frc consts -- 0.3292 0.1666 0.2864 IR Inten -- 0.1679 0.2439 9.1355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.01 0.09 0.21 -0.01 -0.06 -0.08 0.02 2 6 -0.16 -0.19 0.00 -0.10 0.06 0.01 0.06 0.03 -0.11 3 6 -0.14 -0.11 -0.05 -0.06 -0.00 -0.02 -0.08 0.13 -0.01 4 6 0.14 0.11 -0.05 0.06 0.00 -0.02 -0.08 0.13 0.01 5 6 0.16 0.19 0.00 0.10 -0.06 0.01 0.06 0.03 0.11 6 6 -0.00 0.12 0.01 -0.09 -0.21 -0.01 -0.06 -0.08 -0.02 7 1 -0.08 0.18 -0.01 -0.30 -0.05 -0.05 -0.27 0.11 -0.14 8 1 0.02 0.02 0.04 -0.09 -0.42 -0.02 -0.10 -0.19 -0.09 9 1 -0.05 0.09 0.02 -0.12 -0.33 -0.01 -0.02 -0.33 -0.06 10 8 0.14 0.39 0.04 0.10 -0.03 0.02 0.09 -0.06 -0.02 11 1 0.08 0.22 -0.10 0.03 0.05 -0.04 -0.21 0.12 -0.11 12 1 0.19 0.24 -0.09 0.08 0.08 -0.03 0.09 0.29 -0.10 13 1 -0.19 -0.24 -0.09 -0.08 -0.08 -0.03 0.09 0.29 0.10 14 1 -0.08 -0.22 -0.10 -0.03 -0.05 -0.04 -0.21 0.12 0.11 15 8 -0.14 -0.39 0.04 -0.10 0.03 0.02 0.09 -0.06 0.02 16 1 0.08 -0.18 -0.01 0.30 0.05 -0.05 -0.27 0.11 0.14 17 1 -0.02 -0.02 0.04 0.09 0.42 -0.02 -0.10 -0.19 0.09 18 1 0.05 -0.09 0.02 0.12 0.33 -0.01 -0.02 -0.33 0.06 10 11 12 A B B Frequencies -- 476.2972 477.0026 584.4426 Red. masses -- 1.7487 2.3388 5.0440 Frc consts -- 0.2337 0.3135 1.0151 IR Inten -- 0.1405 8.6906 17.8898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.04 -0.01 -0.01 0.13 -0.17 -0.03 2 6 0.03 0.00 0.16 0.07 0.02 0.18 0.04 -0.09 0.06 3 6 0.01 0.01 0.00 -0.02 0.07 0.04 -0.23 -0.01 0.03 4 6 -0.01 -0.01 0.00 -0.02 0.07 -0.04 -0.23 -0.01 -0.03 5 6 -0.03 -0.00 0.16 0.07 0.02 -0.18 0.04 -0.09 -0.06 6 6 0.01 -0.01 -0.01 -0.04 -0.01 0.01 0.13 -0.17 0.03 7 1 0.04 0.02 -0.16 -0.18 0.03 0.16 0.22 -0.27 0.11 8 1 -0.05 0.18 -0.11 0.03 -0.32 0.12 0.16 -0.17 0.08 9 1 0.14 -0.23 -0.07 -0.20 0.18 0.07 0.09 -0.03 0.06 10 8 0.01 0.01 -0.06 0.02 -0.07 0.08 0.03 0.22 0.02 11 1 -0.30 -0.13 -0.26 0.19 0.26 0.15 -0.21 0.19 -0.01 12 1 0.30 0.11 -0.21 -0.22 -0.05 0.10 -0.20 0.09 -0.04 13 1 -0.30 -0.11 -0.21 -0.22 -0.05 -0.10 -0.20 0.09 0.04 14 1 0.30 0.13 -0.26 0.19 0.26 -0.15 -0.21 0.19 0.01 15 8 -0.01 -0.01 -0.06 0.02 -0.07 -0.08 0.03 0.22 -0.02 16 1 -0.04 -0.02 -0.16 -0.18 0.03 -0.16 0.22 -0.27 -0.11 17 1 0.05 -0.18 -0.11 0.03 -0.32 -0.12 0.16 -0.17 -0.08 18 1 -0.14 0.23 -0.07 -0.20 0.18 -0.07 0.09 -0.03 -0.06 13 14 15 A A B Frequencies -- 598.3246 727.6186 794.3726 Red. masses -- 3.8132 1.3459 3.9790 Frc consts -- 0.8043 0.4198 1.4794 IR Inten -- 0.0018 2.6706 2.1673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.18 0.04 -0.00 0.01 -0.03 0.07 -0.17 -0.04 2 6 0.04 0.13 -0.03 -0.01 0.01 -0.07 -0.11 -0.00 0.01 3 6 0.03 0.09 -0.02 -0.01 0.00 0.09 0.15 0.20 0.02 4 6 -0.03 -0.09 -0.02 0.01 -0.00 0.09 0.15 0.20 -0.02 5 6 -0.04 -0.13 -0.03 0.01 -0.01 -0.07 -0.11 -0.00 -0.01 6 6 0.14 -0.18 0.04 0.00 -0.01 -0.03 0.07 -0.17 0.04 7 1 0.38 -0.37 0.09 0.02 -0.07 0.12 0.25 -0.28 -0.01 8 1 0.15 0.01 0.05 0.08 -0.13 0.09 0.03 0.04 -0.02 9 1 0.17 -0.04 0.04 -0.12 0.23 0.03 0.17 -0.21 0.01 10 8 -0.05 0.17 -0.01 -0.01 -0.00 0.02 -0.13 -0.02 -0.03 11 1 0.03 -0.12 0.04 -0.34 0.12 -0.21 0.23 0.25 0.06 12 1 -0.09 -0.11 0.02 0.38 -0.09 -0.19 0.03 0.16 0.06 13 1 0.09 0.11 0.02 -0.38 0.09 -0.19 0.03 0.16 -0.06 14 1 -0.03 0.12 0.04 0.34 -0.12 -0.21 0.23 0.25 -0.06 15 8 0.05 -0.17 -0.01 0.01 0.00 0.02 -0.13 -0.02 0.03 16 1 -0.38 0.37 0.09 -0.02 0.07 0.12 0.25 -0.28 0.01 17 1 -0.15 -0.01 0.05 -0.08 0.13 0.09 0.03 0.04 0.02 18 1 -0.17 0.04 0.04 0.12 -0.23 0.03 0.17 -0.21 -0.01 16 17 18 A B A Frequencies -- 863.7537 874.6310 951.5851 Red. masses -- 2.3754 1.4251 2.3904 Frc consts -- 1.0442 0.6423 1.2753 IR Inten -- 0.0003 1.6859 1.0755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 -0.00 0.02 -0.07 0.13 -0.05 -0.05 2 6 -0.05 -0.04 0.00 0.01 0.02 -0.01 -0.04 0.13 0.03 3 6 0.18 0.12 -0.01 -0.02 -0.03 0.11 -0.03 0.11 -0.01 4 6 -0.18 -0.12 -0.01 -0.02 -0.03 -0.11 0.03 -0.11 -0.01 5 6 0.05 0.04 0.00 0.01 0.02 0.01 0.04 -0.13 0.03 6 6 0.04 0.05 -0.01 -0.00 0.02 0.07 -0.13 0.05 -0.05 7 1 -0.23 0.23 0.01 -0.04 0.12 -0.18 0.18 -0.20 0.07 8 1 0.06 -0.28 0.02 -0.13 0.18 -0.14 -0.06 0.36 0.06 9 1 -0.09 -0.03 0.02 0.19 -0.35 -0.03 -0.08 0.40 -0.03 10 8 0.07 0.03 0.01 0.02 0.00 -0.00 0.09 0.01 0.01 11 1 -0.16 -0.37 -0.01 0.21 0.14 0.11 0.07 -0.23 0.02 12 1 -0.12 -0.25 -0.05 -0.27 -0.23 0.06 -0.00 0.01 0.02 13 1 0.12 0.25 -0.05 -0.27 -0.23 -0.06 0.00 -0.01 0.02 14 1 0.16 0.37 -0.01 0.21 0.14 -0.11 -0.07 0.23 0.02 15 8 -0.07 -0.03 0.01 0.02 0.00 0.00 -0.09 -0.01 0.01 16 1 0.23 -0.23 0.01 -0.04 0.12 0.18 -0.18 0.20 0.07 17 1 -0.06 0.28 0.02 -0.13 0.18 0.14 0.06 -0.36 0.06 18 1 0.09 0.03 0.02 0.19 -0.35 0.03 0.08 -0.40 -0.03 19 20 21 B A A Frequencies -- 963.6064 992.5880 1092.2657 Red. masses -- 1.6822 1.3881 2.9442 Frc consts -- 0.9203 0.8058 2.0695 IR Inten -- 27.0234 4.6595 0.0947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.01 -0.03 0.02 -0.08 0.07 0.05 0.00 2 6 0.03 -0.10 -0.01 0.03 -0.02 0.07 -0.03 0.01 -0.02 3 6 0.00 0.02 0.02 -0.00 -0.05 -0.01 0.23 -0.15 -0.00 4 6 0.00 0.02 -0.02 0.00 0.05 -0.01 -0.23 0.15 -0.00 5 6 0.03 -0.10 0.01 -0.03 0.02 0.07 0.03 -0.01 -0.02 6 6 -0.12 0.01 -0.01 0.03 -0.02 -0.08 -0.07 -0.05 0.00 7 1 0.24 -0.24 0.00 -0.03 -0.06 0.18 0.18 -0.21 -0.00 8 1 -0.11 0.44 0.00 0.17 -0.27 0.14 -0.06 0.24 0.01 9 1 0.04 0.23 -0.04 -0.20 0.27 0.02 0.07 0.10 -0.02 10 8 0.05 -0.00 0.01 -0.02 -0.00 -0.02 0.05 0.01 0.02 11 1 0.04 0.23 0.03 0.05 -0.24 0.03 -0.22 0.31 0.01 12 1 -0.02 0.18 0.01 -0.07 0.38 0.06 -0.20 0.28 -0.02 13 1 -0.02 0.18 -0.01 0.07 -0.38 0.06 0.20 -0.28 -0.02 14 1 0.04 0.23 -0.03 -0.05 0.24 0.03 0.22 -0.31 0.01 15 8 0.05 -0.00 -0.01 0.02 0.00 -0.02 -0.05 -0.01 0.02 16 1 0.24 -0.24 -0.00 0.03 0.06 0.18 -0.18 0.21 -0.00 17 1 -0.11 0.44 -0.00 -0.17 0.27 0.14 0.06 -0.24 0.01 18 1 0.04 0.23 0.04 0.20 -0.27 0.02 -0.07 -0.10 -0.02 22 23 24 B B A Frequencies -- 1103.1236 1170.0242 1189.2614 Red. masses -- 2.2722 1.8266 1.9437 Frc consts -- 1.6291 1.4733 1.6197 IR Inten -- 0.9029 94.0415 0.0321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.10 -0.05 -0.08 0.01 -0.03 -0.07 0.04 2 6 0.03 0.00 0.16 0.01 0.16 0.01 -0.01 0.16 -0.07 3 6 -0.00 -0.01 -0.13 -0.03 0.02 -0.00 0.01 -0.01 0.03 4 6 -0.00 -0.01 0.13 -0.03 0.02 0.00 -0.01 0.01 0.03 5 6 0.03 0.00 -0.16 0.01 0.16 -0.01 0.01 -0.16 -0.07 6 6 -0.02 0.01 0.10 -0.05 -0.08 -0.01 0.03 0.07 0.04 7 1 0.03 0.08 -0.21 0.27 -0.31 0.03 -0.21 0.29 -0.12 8 1 -0.17 0.20 -0.16 -0.00 0.14 0.06 -0.07 -0.02 -0.12 9 1 0.22 -0.30 -0.01 0.12 0.08 -0.03 -0.03 -0.13 0.03 10 8 -0.02 -0.00 0.03 0.04 -0.02 0.01 -0.03 0.03 0.01 11 1 -0.25 -0.00 -0.09 -0.06 -0.36 -0.04 -0.03 -0.09 0.01 12 1 0.29 0.05 -0.07 -0.05 -0.34 -0.01 0.05 0.51 0.02 13 1 0.29 0.05 0.07 -0.05 -0.34 0.01 -0.05 -0.51 0.02 14 1 -0.25 -0.00 0.09 -0.06 -0.36 0.04 0.03 0.09 0.01 15 8 -0.02 -0.00 -0.03 0.04 -0.02 -0.01 0.03 -0.03 0.01 16 1 0.03 0.08 0.21 0.27 -0.31 -0.03 0.21 -0.29 -0.12 17 1 -0.17 0.20 0.16 -0.00 0.14 -0.06 0.07 0.02 -0.12 18 1 0.22 -0.30 0.01 0.12 0.08 0.03 0.03 0.13 0.03 25 26 27 A B B Frequencies -- 1196.4211 1296.1359 1334.9352 Red. masses -- 1.5734 1.3210 1.4997 Frc consts -- 1.3269 1.3075 1.5747 IR Inten -- 0.5706 58.6329 57.9251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 -0.00 -0.01 0.02 -0.02 -0.01 -0.01 2 6 0.02 0.10 0.09 -0.01 0.07 -0.03 0.01 0.09 0.02 3 6 0.02 -0.00 -0.04 0.00 -0.07 -0.05 0.00 -0.10 0.04 4 6 -0.02 0.00 -0.04 0.00 -0.07 0.05 0.00 -0.10 -0.04 5 6 -0.02 -0.10 0.09 -0.01 0.07 0.03 0.01 0.09 -0.02 6 6 0.03 0.04 -0.04 -0.00 -0.01 -0.02 -0.02 -0.01 0.01 7 1 -0.16 0.13 0.09 0.04 -0.07 0.07 0.11 -0.09 -0.02 8 1 0.07 -0.10 0.03 0.05 -0.03 0.06 0.03 -0.08 0.06 9 1 -0.15 0.08 0.02 0.01 -0.01 -0.01 0.11 -0.07 -0.03 10 8 -0.00 0.02 -0.02 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 11 1 0.04 0.55 0.04 -0.08 0.63 0.01 0.10 -0.02 0.05 12 1 -0.06 -0.26 -0.02 0.13 -0.20 -0.04 -0.04 0.64 0.02 13 1 0.06 0.26 -0.02 0.13 -0.20 0.04 -0.04 0.64 -0.02 14 1 -0.04 -0.55 0.04 -0.08 0.63 -0.01 0.10 -0.02 -0.05 15 8 0.00 -0.02 -0.02 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 16 1 0.16 -0.13 0.09 0.04 -0.07 -0.07 0.11 -0.09 0.02 17 1 -0.07 0.10 0.03 0.05 -0.03 -0.06 0.03 -0.08 -0.06 18 1 0.15 -0.08 0.02 0.01 -0.01 0.01 0.11 -0.07 0.03 28 29 30 A B A Frequencies -- 1385.6961 1389.5130 1395.9600 Red. masses -- 1.2831 1.3372 1.6947 Frc consts -- 1.4516 1.5211 1.9458 IR Inten -- 2.7668 85.8578 0.2155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.02 0.05 -0.10 -0.02 -0.03 0.06 0.01 2 6 0.01 0.00 -0.00 -0.00 0.05 -0.00 -0.01 -0.08 0.00 3 6 -0.02 -0.06 0.00 -0.00 -0.03 0.00 0.03 0.14 -0.00 4 6 0.02 0.06 0.00 -0.00 -0.03 -0.00 -0.03 -0.14 -0.00 5 6 -0.01 -0.00 -0.00 -0.00 0.05 0.00 0.01 0.08 0.00 6 6 0.05 -0.07 0.02 0.05 -0.10 0.02 0.03 -0.06 0.01 7 1 -0.23 0.18 -0.12 -0.25 0.18 -0.15 -0.12 0.08 -0.09 8 1 -0.11 0.30 -0.21 -0.11 0.34 -0.21 -0.04 0.18 -0.08 9 1 -0.22 0.31 0.11 -0.21 0.37 0.12 -0.07 0.21 0.06 10 8 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 11 1 -0.06 -0.18 -0.07 0.02 0.03 0.01 0.16 0.32 0.18 12 1 -0.07 -0.20 0.04 0.01 0.07 -0.00 0.19 0.37 -0.12 13 1 0.07 0.20 0.04 0.01 0.07 0.00 -0.19 -0.37 -0.12 14 1 0.06 0.18 -0.07 0.02 0.03 -0.01 -0.16 -0.32 0.18 15 8 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 16 1 0.23 -0.18 -0.12 -0.25 0.18 0.15 0.12 -0.08 -0.09 17 1 0.11 -0.30 -0.21 -0.11 0.34 0.21 0.04 -0.18 -0.08 18 1 0.22 -0.31 0.11 -0.21 0.37 -0.12 0.07 -0.21 0.06 31 32 33 A B B Frequencies -- 1455.3437 1456.1623 1466.4174 Red. masses -- 1.1094 1.0814 1.0607 Frc consts -- 1.3844 1.3510 1.3439 IR Inten -- 0.1067 19.5536 51.7100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.01 -0.00 -0.02 -0.03 0.00 2 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 3 6 0.04 -0.05 -0.00 -0.06 0.01 0.00 -0.02 0.01 -0.00 4 6 -0.04 0.05 -0.00 -0.06 0.01 -0.00 -0.02 0.01 0.00 5 6 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 6 6 0.01 0.02 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.00 7 1 0.14 -0.09 0.05 0.10 -0.07 0.01 -0.18 0.16 -0.19 8 1 -0.12 -0.07 -0.19 -0.08 -0.05 -0.13 0.19 0.02 0.33 9 1 -0.21 -0.07 0.05 -0.14 -0.03 0.03 0.41 0.19 -0.09 10 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 11 1 0.31 -0.12 0.27 0.34 -0.04 0.32 0.11 -0.02 0.11 12 1 0.32 -0.11 -0.25 0.37 -0.02 -0.28 0.13 -0.04 -0.09 13 1 -0.32 0.11 -0.25 0.37 -0.02 0.28 0.13 -0.04 0.09 14 1 -0.31 0.12 0.27 0.34 -0.04 -0.32 0.11 -0.02 -0.11 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.00 16 1 -0.14 0.09 0.05 0.10 -0.07 -0.01 -0.18 0.16 0.19 17 1 0.12 0.07 -0.19 -0.08 -0.05 0.13 0.19 0.02 -0.33 18 1 0.21 0.07 0.05 -0.14 -0.03 -0.03 0.41 0.19 0.09 34 35 36 A B A Frequencies -- 1468.3967 1478.3913 1478.3987 Red. masses -- 1.0893 1.0523 1.0526 Frc consts -- 1.3838 1.3551 1.3555 IR Inten -- 0.2233 1.0069 20.8986 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.01 -0.01 0.04 -0.01 0.01 -0.04 2 6 -0.01 0.02 0.01 0.01 0.01 0.02 -0.01 -0.00 -0.02 3 6 0.02 -0.04 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 4 6 -0.02 0.04 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 5 6 0.01 -0.02 0.01 0.01 0.01 -0.02 0.01 0.00 -0.02 6 6 -0.03 -0.02 0.00 0.01 -0.01 -0.04 0.01 -0.01 -0.04 7 1 -0.15 0.15 -0.21 -0.24 0.01 0.44 -0.25 0.02 0.43 8 1 0.17 -0.02 0.29 0.11 0.36 0.15 0.12 0.36 0.17 9 1 0.38 0.20 -0.08 -0.04 -0.27 -0.04 -0.01 -0.26 -0.04 10 8 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.16 -0.09 0.14 0.04 -0.05 0.04 0.05 -0.06 0.04 12 1 0.16 -0.10 -0.13 0.05 0.04 -0.03 0.06 0.00 -0.04 13 1 -0.16 0.10 -0.13 0.05 0.04 0.03 -0.06 -0.00 -0.04 14 1 -0.16 0.09 0.14 0.04 -0.05 -0.04 -0.05 0.06 0.04 15 8 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.15 -0.15 -0.21 -0.24 0.01 -0.44 0.25 -0.02 0.43 17 1 -0.17 0.02 0.29 0.11 0.36 -0.15 -0.12 -0.36 0.17 18 1 -0.38 -0.20 -0.08 -0.04 -0.27 0.04 0.01 0.26 -0.04 37 38 39 B A A Frequencies -- 1767.8274 1774.3352 3023.5845 Red. masses -- 10.3504 9.7804 1.0524 Frc consts -- 19.0584 18.1417 5.6688 IR Inten -- 315.1743 14.6495 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.02 -0.01 -0.01 2 6 0.51 0.01 -0.11 0.49 0.00 -0.10 -0.00 0.00 -0.00 3 6 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.04 0.00 -0.00 4 6 -0.01 0.01 -0.01 0.03 -0.01 0.01 0.04 -0.00 -0.00 5 6 0.51 0.01 0.11 -0.49 -0.00 -0.10 0.00 -0.00 -0.00 6 6 -0.03 0.00 -0.00 0.03 -0.00 0.00 -0.02 0.01 -0.01 7 1 0.14 -0.11 0.04 -0.14 0.12 -0.04 -0.09 -0.13 -0.05 8 1 -0.08 0.08 -0.11 0.09 -0.08 0.11 0.21 0.01 -0.14 9 1 -0.12 0.04 0.03 0.12 -0.03 -0.03 0.07 -0.03 0.30 10 8 -0.33 -0.00 -0.07 0.32 0.00 0.07 -0.00 -0.00 -0.00 11 1 -0.07 -0.05 -0.08 0.09 0.10 0.07 -0.27 -0.02 0.33 12 1 -0.10 -0.11 0.07 0.12 0.15 -0.05 -0.20 0.02 -0.30 13 1 -0.10 -0.11 -0.07 -0.12 -0.15 -0.05 0.20 -0.02 -0.30 14 1 -0.07 -0.05 0.08 -0.09 -0.10 0.07 0.27 0.02 0.33 15 8 -0.33 -0.00 0.07 -0.32 -0.00 0.07 0.00 0.00 -0.00 16 1 0.14 -0.11 -0.04 0.14 -0.12 -0.04 0.09 0.13 -0.05 17 1 -0.08 0.08 0.11 -0.09 0.08 0.11 -0.21 -0.01 -0.14 18 1 -0.12 0.04 -0.03 -0.12 0.03 -0.03 -0.07 0.03 0.30 40 41 42 B A B Frequencies -- 3026.3011 3031.0216 3035.1167 Red. masses -- 1.0429 1.0467 1.0564 Frc consts -- 5.6275 5.6659 5.7335 IR Inten -- 1.9461 1.3933 28.9134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.02 -0.02 -0.01 0.01 -0.01 -0.01 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.02 -0.00 -0.00 0.03 -0.00 0.00 0.04 0.00 0.01 4 6 0.02 -0.00 0.00 -0.03 0.00 0.00 0.04 0.00 -0.01 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.02 0.02 -0.01 -0.02 0.02 -0.01 0.01 -0.01 0.01 7 1 -0.14 -0.18 -0.07 -0.13 -0.17 -0.06 0.08 0.11 0.04 8 1 0.30 0.01 -0.19 0.26 0.01 -0.17 -0.15 -0.00 0.10 9 1 0.11 -0.04 0.44 0.10 -0.03 0.40 -0.06 0.02 -0.24 10 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 -0.15 -0.01 0.19 0.21 0.01 -0.25 -0.32 -0.02 0.39 12 1 -0.12 0.01 -0.19 0.14 -0.01 0.22 -0.19 0.02 -0.30 13 1 -0.12 0.01 0.19 -0.14 0.01 0.22 -0.19 0.02 0.30 14 1 -0.15 -0.01 -0.19 -0.21 -0.01 -0.25 -0.32 -0.02 -0.39 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 -0.14 -0.18 0.07 0.13 0.17 -0.06 0.08 0.11 -0.04 17 1 0.30 0.01 0.19 -0.26 -0.01 -0.17 -0.15 -0.00 -0.10 18 1 0.11 -0.04 -0.44 -0.10 0.03 0.40 -0.06 0.02 0.24 43 44 45 B A B Frequencies -- 3043.7826 3061.3860 3083.2090 Red. masses -- 1.0968 1.0990 1.0974 Frc consts -- 5.9867 6.0687 6.1464 IR Inten -- 3.6863 8.0090 3.6979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.06 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.06 0.00 -0.00 -0.06 -0.00 -0.00 -0.01 4 6 -0.00 0.00 -0.06 -0.00 0.00 -0.06 -0.00 -0.00 0.01 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 0.06 7 1 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.06 -0.08 -0.01 8 1 0.06 0.00 -0.04 0.09 0.00 -0.05 0.45 0.01 -0.27 9 1 -0.01 0.00 -0.01 -0.02 0.01 -0.07 -0.12 0.04 -0.43 10 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.28 -0.02 0.31 -0.29 -0.02 0.33 0.04 0.00 -0.04 12 1 0.32 -0.02 0.46 0.31 -0.02 0.44 -0.03 0.00 -0.04 13 1 0.32 -0.02 -0.46 -0.31 0.02 0.44 -0.03 0.00 0.04 14 1 -0.28 -0.02 -0.31 0.29 0.02 0.33 0.04 0.00 0.04 15 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.06 -0.08 0.01 17 1 0.06 0.00 0.04 -0.09 -0.00 -0.05 0.45 0.01 0.27 18 1 -0.01 0.00 0.01 0.02 -0.01 -0.07 -0.12 0.04 0.43 46 47 48 A B A Frequencies -- 3083.5142 3136.5428 3136.5664 Red. masses -- 1.0975 1.1022 1.1021 Frc consts -- 6.1481 6.3888 6.3884 IR Inten -- 15.4324 18.1661 0.3792 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.06 -0.05 -0.04 0.02 0.05 0.04 -0.02 2 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.02 0.00 0.06 -0.05 -0.04 -0.02 -0.05 -0.04 -0.02 7 1 -0.06 -0.07 -0.01 0.36 0.51 0.17 0.36 0.51 0.17 8 1 0.45 0.01 -0.27 0.20 0.00 -0.13 0.20 0.00 -0.13 9 1 -0.12 0.04 -0.43 0.03 -0.02 0.14 0.03 -0.02 0.14 10 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.00 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 12 1 -0.05 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.05 -0.00 -0.07 0.00 0.00 -0.01 -0.00 -0.00 0.00 14 1 -0.06 -0.00 -0.06 0.01 0.00 0.01 -0.00 -0.00 -0.00 15 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.06 0.07 -0.01 0.36 0.51 -0.17 -0.36 -0.51 0.17 17 1 -0.45 -0.01 -0.27 0.20 0.00 0.13 -0.20 -0.00 -0.13 18 1 0.12 -0.04 -0.43 0.03 -0.02 -0.14 -0.03 0.02 0.14 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 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 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 114.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.002189 1986.537552 2274.017031 X 0.124505 0.992219 0.000000 Y 0.992219 -0.124505 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24261 0.04360 0.03809 Rotational constants (GHZ): 5.05527 0.90849 0.79364 Zero-point vibrational energy 390979.4 (Joules/Mol) 93.44632 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.47 83.70 115.44 141.29 150.72 (Kelvin) 185.84 365.89 447.67 640.17 685.29 686.30 840.88 860.86 1046.88 1142.93 1242.75 1258.40 1369.12 1386.41 1428.11 1571.53 1587.15 1683.40 1711.08 1721.38 1864.85 1920.67 1993.71 1999.20 2008.48 2093.92 2095.09 2109.85 2112.70 2127.08 2127.09 2543.51 2552.87 4350.26 4354.17 4360.96 4366.86 4379.32 4404.65 4436.05 4436.49 4512.79 4512.82 Zero-point correction= 0.148916 (Hartree/Particle) Thermal correction to Energy= 0.158960 Thermal correction to Enthalpy= 0.159905 Thermal correction to Gibbs Free Energy= 0.112351 Sum of electronic and zero-point Energies= -385.090121 Sum of electronic and thermal Energies= -385.080077 Sum of electronic and thermal Enthalpies= -385.079133 Sum of electronic and thermal Free Energies= -385.126686 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.749 33.330 100.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.110 Rotational 0.889 2.981 27.491 Vibrational 97.972 27.368 32.483 Vibration 1 0.593 1.985 6.456 Vibration 2 0.596 1.974 4.518 Vibration 3 0.600 1.963 3.885 Vibration 4 0.604 1.950 3.490 Vibration 5 0.605 1.945 3.364 Vibration 6 0.612 1.924 2.958 Vibration 7 0.665 1.756 1.701 Vibration 8 0.700 1.652 1.356 Vibration 9 0.804 1.372 0.811 Vibration 10 0.833 1.303 0.720 Vibration 11 0.834 1.301 0.718 Vibration 12 0.941 1.065 0.477 Vibration 13 0.956 1.035 0.453 Q Log10(Q) Ln(Q) Total Bot 0.209873D-51 -51.678043 -118.993091 Total V=0 0.658549D+17 16.818588 38.726231 Vib (Bot) 0.192824D-64 -64.714839 -149.011423 Vib (Bot) 1 0.946977D+01 0.976339 2.248104 Vib (Bot) 2 0.355037D+01 0.550274 1.267052 Vib (Bot) 3 0.256660D+01 0.409357 0.942580 Vib (Bot) 4 0.209063D+01 0.320278 0.737467 Vib (Bot) 5 0.195729D+01 0.291655 0.671561 Vib (Bot) 6 0.157867D+01 0.198290 0.456580 Vib (Bot) 7 0.765895D+00 -0.115831 -0.266710 Vib (Bot) 8 0.607317D+00 -0.216584 -0.498704 Vib (Bot) 9 0.386997D+00 -0.412292 -0.949338 Vib (Bot) 10 0.352252D+00 -0.453147 -1.043409 Vib (Bot) 11 0.351519D+00 -0.454051 -1.045491 Vib (Bot) 12 0.259569D+00 -0.585747 -1.348732 Vib (Bot) 13 0.249993D+00 -0.602073 -1.386324 Vib (V=0) 0.605051D+04 3.781792 8.707898 Vib (V=0) 1 0.998296D+01 0.999259 2.300879 Vib (V=0) 2 0.408540D+01 0.611235 1.407421 Vib (V=0) 3 0.311484D+01 0.493436 1.136179 Vib (V=0) 4 0.264959D+01 0.423179 0.974406 Vib (V=0) 5 0.252014D+01 0.401425 0.924316 Vib (V=0) 6 0.215595D+01 0.333640 0.768234 Vib (V=0) 7 0.141466D+01 0.150651 0.346886 Vib (V=0) 8 0.128666D+01 0.109464 0.252050 Vib (V=0) 9 0.113227D+01 0.053950 0.124225 Vib (V=0) 10 0.111162D+01 0.045957 0.105820 Vib (V=0) 11 0.111120D+01 0.045792 0.105441 Vib (V=0) 12 0.106336D+01 0.026681 0.061435 Vib (V=0) 13 0.105901D+01 0.024902 0.057338 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478851D+08 7.680200 17.684314 Rotational 0.227298D+06 5.356596 12.334019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001695 -0.000001035 0.000004394 2 6 0.000015585 -0.000002389 -0.000002166 3 6 -0.000014437 0.000002171 0.000000875 4 6 0.000014218 0.000003364 -0.000000659 5 6 -0.000015342 -0.000003772 0.000001925 6 6 -0.000001622 -0.000000820 -0.000004467 7 1 0.000001020 0.000000214 0.000001075 8 1 0.000001489 0.000000723 0.000001339 9 1 0.000001539 0.000000195 0.000000844 10 8 0.000007009 0.000002273 -0.000003150 11 1 -0.000002346 -0.000002241 0.000000730 12 1 -0.000003368 0.000000221 0.000000920 13 1 0.000003337 0.000000557 -0.000000889 14 1 0.000002513 -0.000001985 -0.000000895 15 8 -0.000007157 0.000001460 0.000003296 16 1 -0.000001037 0.000000216 -0.000001058 17 1 -0.000001545 0.000000706 -0.000001283 18 1 -0.000001552 0.000000139 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015585 RMS 0.000004666 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007829 RMS 0.000002057 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 --- 0.00036 0.00052 0.00062 0.00173 0.00175 Eigenvalues --- 0.02681 0.02719 0.03434 0.03661 0.03994 Eigenvalues --- 0.04047 0.05330 0.05332 0.05564 0.05565 Eigenvalues --- 0.07625 0.08074 0.10135 0.12016 0.12019 Eigenvalues --- 0.12572 0.12760 0.12802 0.13259 0.13659 Eigenvalues --- 0.18520 0.19370 0.20402 0.20840 0.21396 Eigenvalues --- 0.22203 0.27995 0.28808 0.30438 0.31144 Eigenvalues --- 0.31835 0.32447 0.32612 0.33107 0.33110 Eigenvalues --- 0.33611 0.33668 0.33968 0.33991 0.34723 Eigenvalues --- 0.34780 0.82797 0.83140 Angle between quadratic step and forces= 64.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.01D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86126 -0.00000 0.00000 -0.00001 -0.00001 2.86125 R2 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R3 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R4 2.06833 -0.00000 0.00000 -0.00000 -0.00000 2.06833 R5 2.86960 -0.00001 0.00000 -0.00004 -0.00004 2.86955 R6 2.29017 0.00001 0.00000 0.00001 0.00001 2.29018 R7 2.87261 -0.00000 0.00000 -0.00000 -0.00000 2.87261 R8 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 R9 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 R10 2.86960 -0.00001 0.00000 -0.00004 -0.00004 2.86955 R11 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 R12 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 R13 2.86126 -0.00000 0.00000 -0.00001 -0.00001 2.86125 R14 2.29017 0.00001 0.00000 0.00001 0.00001 2.29018 R15 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R16 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R17 2.06833 -0.00000 0.00000 -0.00000 -0.00000 2.06833 A1 1.92044 0.00000 0.00000 -0.00001 -0.00001 1.92043 A2 1.93856 0.00000 0.00000 0.00002 0.00002 1.93858 A3 1.90874 0.00000 0.00000 0.00001 0.00001 1.90875 A4 1.92380 -0.00000 0.00000 -0.00002 -0.00002 1.92378 A5 1.90478 -0.00000 0.00000 -0.00002 -0.00002 1.90477 A6 1.86647 -0.00000 0.00000 0.00001 0.00001 1.86648 A7 2.02912 0.00000 0.00000 0.00003 0.00003 2.02915 A8 2.12227 -0.00000 0.00000 -0.00002 -0.00002 2.12225 A9 2.13179 -0.00000 0.00000 -0.00001 -0.00001 2.13178 A10 1.98720 -0.00000 0.00000 0.00001 0.00001 1.98721 A11 1.90138 0.00000 0.00000 0.00002 0.00002 1.90141 A12 1.88091 0.00000 0.00000 0.00002 0.00002 1.88093 A13 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A14 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A15 1.82269 -0.00000 0.00000 -0.00005 -0.00005 1.82264 A16 1.98720 -0.00000 0.00000 0.00001 0.00001 1.98721 A17 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A18 1.94267 -0.00000 0.00000 -0.00000 -0.00000 1.94267 A19 1.88091 0.00000 0.00000 0.00002 0.00002 1.88093 A20 1.90138 0.00000 0.00000 0.00002 0.00002 1.90141 A21 1.82269 -0.00000 0.00000 -0.00005 -0.00005 1.82264 A22 2.02912 0.00000 0.00000 0.00003 0.00003 2.02915 A23 2.13179 -0.00000 0.00000 -0.00001 -0.00001 2.13178 A24 2.12227 -0.00000 0.00000 -0.00002 -0.00002 2.12225 A25 1.92044 0.00000 0.00000 -0.00001 -0.00001 1.92043 A26 1.93856 0.00000 0.00000 0.00002 0.00002 1.93858 A27 1.90874 0.00000 0.00000 0.00001 0.00001 1.90875 A28 1.92380 -0.00000 0.00000 -0.00002 -0.00002 1.92378 A29 1.90478 -0.00000 0.00000 -0.00002 -0.00002 1.90477 A30 1.86647 -0.00000 0.00000 0.00001 0.00001 1.86648 D1 -2.95936 -0.00000 0.00000 0.00001 0.00001 -2.95935 D2 0.17921 -0.00000 0.00000 0.00000 0.00000 0.17921 D3 -0.82424 -0.00000 0.00000 -0.00001 -0.00001 -0.82425 D4 2.31432 -0.00000 0.00000 -0.00001 -0.00001 2.31431 D5 1.23176 0.00000 0.00000 0.00002 0.00002 1.23179 D6 -1.91286 0.00000 0.00000 0.00002 0.00002 -1.91284 D7 -2.99387 0.00000 0.00000 0.00006 0.00006 -2.99381 D8 -0.81433 0.00000 0.00000 0.00008 0.00008 -0.81425 D9 1.15350 -0.00000 0.00000 0.00004 0.00004 1.15354 D10 0.15077 0.00000 0.00000 0.00006 0.00006 0.15084 D11 2.33031 0.00000 0.00000 0.00008 0.00008 2.33040 D12 -1.98505 -0.00000 0.00000 0.00005 0.00005 -1.98500 D13 -2.95693 -0.00000 0.00000 0.00004 0.00004 -2.95690 D14 -0.84320 0.00000 0.00000 0.00006 0.00006 -0.84313 D15 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D16 1.16894 -0.00000 0.00000 0.00000 0.00000 1.16894 D17 -3.00051 0.00000 0.00000 0.00003 0.00003 -3.00048 D18 -0.98837 -0.00000 0.00000 -0.00003 -0.00003 -0.98840 D19 -0.84320 0.00000 0.00000 0.00006 0.00006 -0.84313 D20 1.27054 0.00000 0.00000 0.00009 0.00009 1.27063 D21 -3.00051 0.00000 0.00000 0.00003 0.00003 -3.00048 D22 -2.99387 0.00000 0.00000 0.00006 0.00006 -2.99381 D23 0.15077 0.00000 0.00000 0.00006 0.00006 0.15084 D24 1.15350 -0.00000 0.00000 0.00004 0.00004 1.15354 D25 -1.98505 -0.00000 0.00000 0.00005 0.00005 -1.98500 D26 -0.81433 0.00000 0.00000 0.00008 0.00008 -0.81425 D27 2.33031 0.00000 0.00000 0.00008 0.00008 2.33040 D28 -2.95936 -0.00000 0.00000 0.00001 0.00001 -2.95935 D29 -0.82424 -0.00000 0.00000 -0.00001 -0.00001 -0.82425 D30 1.23176 0.00000 0.00000 0.00002 0.00002 1.23179 D31 0.17921 -0.00000 0.00000 0.00000 0.00000 0.17921 D32 2.31432 -0.00000 0.00000 -0.00001 -0.00001 2.31431 D33 -1.91286 0.00000 0.00000 0.00002 0.00002 -1.91284 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.189083D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5185 -DE/DX = 0.0 ! ! R6 R(2,15) 1.2119 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5201 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0948 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0957 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5185 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0957 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0948 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5141 -DE/DX = 0.0 ! ! R14 R(5,10) 1.2119 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0883 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0928 -DE/DX = 0.0 ! ! R17 R(6,9) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.033 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.0715 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.3627 -DE/DX = 0.0 ! ! A4 A(16,1,17) 110.2257 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.1361 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.9411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2602 -DE/DX = 0.0 ! ! A8 A(1,2,15) 121.5972 -DE/DX = 0.0 ! ! A9 A(3,2,15) 122.1424 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.8582 -DE/DX = 0.0 ! ! A11 A(2,3,13) 108.9413 -DE/DX = 0.0 ! ! A12 A(2,3,14) 107.7683 -DE/DX = 0.0 ! ! A13 A(4,3,13) 111.3068 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.0532 -DE/DX = 0.0 ! ! A15 A(13,3,14) 104.4323 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.8582 -DE/DX = 0.0 ! ! A17 A(3,4,11) 110.0532 -DE/DX = 0.0 ! ! A18 A(3,4,12) 111.3068 -DE/DX = 0.0 ! ! A19 A(5,4,11) 107.7683 -DE/DX = 0.0 ! ! A20 A(5,4,12) 108.9413 -DE/DX = 0.0 ! ! A21 A(11,4,12) 104.4323 -DE/DX = 0.0 ! ! A22 A(4,5,6) 116.2602 -DE/DX = 0.0 ! ! A23 A(4,5,10) 122.1424 -DE/DX = 0.0 ! ! A24 A(6,5,10) 121.5972 -DE/DX = 0.0 ! ! A25 A(5,6,7) 110.033 -DE/DX = 0.0 ! ! A26 A(5,6,8) 111.0715 -DE/DX = 0.0 ! ! A27 A(5,6,9) 109.3627 -DE/DX = 0.0 ! ! A28 A(7,6,8) 110.2257 -DE/DX = 0.0 ! ! A29 A(7,6,9) 109.1361 -DE/DX = 0.0 ! ! A30 A(8,6,9) 106.9411 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -169.5586 -DE/DX = 0.0 ! ! D2 D(16,1,2,15) 10.2679 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -47.2255 -DE/DX = 0.0 ! ! D4 D(17,1,2,15) 132.6009 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 70.5749 -DE/DX = 0.0 ! ! D6 D(18,1,2,15) -109.5986 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -171.5359 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -46.6575 -DE/DX = 0.0 ! ! D9 D(1,2,3,14) 66.0905 -DE/DX = 0.0 ! ! D10 D(15,2,3,4) 8.6387 -DE/DX = 0.0 ! ! D11 D(15,2,3,13) 133.5171 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) -113.7349 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -169.4197 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -48.3116 -DE/DX = 0.0 ! ! D15 D(2,3,4,12) 66.9755 -DE/DX = 0.0 ! ! D16 D(13,3,4,5) 66.9755 -DE/DX = 0.0 ! ! D17 D(13,3,4,11) -171.9164 -DE/DX = 0.0 ! ! D18 D(13,3,4,12) -56.6294 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) -48.3116 -DE/DX = 0.0 ! ! D20 D(14,3,4,11) 72.7965 -DE/DX = 0.0 ! ! D21 D(14,3,4,12) -171.9164 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -171.5359 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) 8.6387 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 66.0905 -DE/DX = 0.0 ! ! D25 D(11,4,5,10) -113.7349 -DE/DX = 0.0 ! ! D26 D(12,4,5,6) -46.6575 -DE/DX = 0.0 ! ! D27 D(12,4,5,10) 133.5171 -DE/DX = 0.0 ! ! D28 D(4,5,6,7) -169.5586 -DE/DX = 0.0 ! ! D29 D(4,5,6,8) -47.2255 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) 70.5749 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 10.2679 -DE/DX = 0.0 ! ! D32 D(10,5,6,8) 132.6009 -DE/DX = 0.0 ! ! D33 D(10,5,6,9) -109.5986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.468702D+00 0.119132D+01 0.397382D+01 x 0.185048D-01 0.470345D-01 0.156890D+00 y -0.467978D+00 -0.118948D+01 -0.396769D+01 z -0.183028D-01 -0.465211D-01 -0.155178D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.780806D+02 0.115704D+02 0.128738D+02 aniso 0.305734D+02 0.453050D+01 0.504087D+01 xx 0.832010D+02 0.123291D+02 0.137180D+02 yx 0.740475D+00 0.109727D+00 0.122088D+00 yy 0.593229D+02 0.879075D+01 0.978103D+01 zx 0.528020D+01 0.782445D+00 0.870587D+00 zy -0.106096D+01 -0.157218D+00 -0.174928D+00 zz 0.917179D+02 0.135912D+02 0.151222D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00690650 0.01020011 0.07692891 6 -0.08882318 2.84702835 -0.28704722 6 2.41335907 4.23090601 -0.04508074 6 2.16315435 7.09260255 -0.04508074 6 4.66533659 8.47648021 -0.28704722 6 4.58341992 11.31330845 0.07692891 1 6.38109210 12.14654083 -0.47433841 1 3.04256508 12.15701959 -1.00884715 1 4.22106406 11.73900251 2.06827937 8 6.62292671 7.38232206 -0.75130762 1 0.95152004 7.69936030 -1.61067367 1 1.18690435 7.76188461 1.65181537 1 3.38960906 3.56162396 1.65181537 1 3.62499338 3.62414827 -1.61067367 8 -2.04641330 3.94118651 -0.75130762 1 -1.80457869 -0.82303227 -0.47433841 1 1.53394834 -0.83351103 -1.00884715 1 0.35544935 -0.41549395 2.06827937 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.468702D+00 0.119132D+01 0.397382D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.468702D+00 0.119132D+01 0.397382D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.780806D+02 0.115704D+02 0.128738D+02 aniso 0.305734D+02 0.453050D+01 0.504087D+01 xx 0.828219D+02 0.122729D+02 0.136555D+02 yx 0.488442D+01 0.723797D+00 0.805333D+00 yy 0.921678D+02 0.136579D+02 0.151964D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.592522D+02 0.878026D+01 0.976936D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C6H10O2\BESSELMAN\03-Ap r-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C6H10O2 2,5-hexanedione C2\\0,1\C,-0.0018201786,-0.0409 981615,0.0039439452\C,0.0088789661,0.0933480405,1.5120452275\C,1.36592 53487,-0.007589465,2.1859549462\C,1.2958589451,-0.0696996646,3.7031902 722\C,2.6427947792,0.0850539781,4.3871001657\C,2.6687026353,-0.1652211 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WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 22 minutes 32.3 seconds. Elapsed time: 0 days 0 hours 22 minutes 36.8 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 13:20:08 2024.