Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567418/Gau-14844.inp" -scrdir="/scratch/webmo-5066/567418/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14845. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- 7. m-toluic acid (C8H8O2) ------------------------- 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 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 O 9 B9 6 A8 7 D7 0 H 10 B10 9 A9 6 D8 0 O 9 B11 6 A10 7 D9 0 H 5 B12 6 A11 7 D10 0 H 4 B13 5 A12 6 D11 0 H 3 B14 2 A13 7 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 1.50871 B2 1.39875 B3 1.39552 B4 1.3964 B5 1.39925 B6 1.39993 B7 1.10272 B8 1.36237 B9 1.35654 B10 0.96871 B11 1.21368 B12 1.10172 B13 1.10336 B14 1.1026 B15 1.11355 B16 1.11373 B17 1.11378 A1 121.24141 A2 120.58758 A3 120.37749 A4 119.68005 A5 118.73826 A6 117.4175 A7 120.00053 A8 122.67583 A9 108.73182 A10 119.66774 A11 122.76989 A12 119.9009 A13 120.1831 A14 112.41632 A15 110.19221 A16 110.23754 D1 179.99172 D2 0.00626 D3 -0.00865 D4 0.01481 D5 -179.98816 D6 -179.96412 D7 179.95041 D8 179.96123 D9 -0.08911 D10 179.94654 D11 179.99052 D12 -179.99785 D13 -0.6215 D14 119.46984 D15 -120.72364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 estimate D2E/DX2 ! ! R2 R(1,16) 1.1135 estimate D2E/DX2 ! ! R3 R(1,17) 1.1137 estimate D2E/DX2 ! ! R4 R(1,18) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3987 estimate D2E/DX2 ! ! R6 R(2,7) 1.3999 estimate D2E/DX2 ! ! R7 R(3,4) 1.3955 estimate D2E/DX2 ! ! R8 R(3,15) 1.1026 estimate D2E/DX2 ! ! R9 R(4,5) 1.3964 estimate D2E/DX2 ! ! R10 R(4,14) 1.1034 estimate D2E/DX2 ! ! R11 R(5,6) 1.3992 estimate D2E/DX2 ! ! R12 R(5,13) 1.1017 estimate D2E/DX2 ! ! R13 R(6,7) 1.4009 estimate D2E/DX2 ! ! R14 R(6,9) 1.3624 estimate D2E/DX2 ! ! R15 R(7,8) 1.1027 estimate D2E/DX2 ! ! R16 R(9,10) 1.3565 estimate D2E/DX2 ! ! R17 R(9,12) 1.2137 estimate D2E/DX2 ! ! R18 R(10,11) 0.9687 estimate D2E/DX2 ! ! A1 A(2,1,16) 112.4163 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.1922 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.2375 estimate D2E/DX2 ! ! A4 A(16,1,17) 107.6609 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.6448 estimate D2E/DX2 ! ! A6 A(17,1,18) 108.5616 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.2414 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0203 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.7383 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5876 estimate D2E/DX2 ! ! A11 A(2,3,15) 120.1831 estimate D2E/DX2 ! ! A12 A(4,3,15) 119.2293 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3775 estimate D2E/DX2 ! ! A14 A(3,4,14) 119.7216 estimate D2E/DX2 ! ! A15 A(5,4,14) 119.9009 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6801 estimate D2E/DX2 ! ! A17 A(4,5,13) 117.55 estimate D2E/DX2 ! ! A18 A(6,5,13) 122.7699 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.5744 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.4251 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0005 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0422 estimate D2E/DX2 ! ! A23 A(2,7,8) 117.4175 estimate D2E/DX2 ! ! A24 A(6,7,8) 121.5403 estimate D2E/DX2 ! ! A25 A(6,9,10) 122.6758 estimate D2E/DX2 ! ! A26 A(6,9,12) 119.6677 estimate D2E/DX2 ! ! A27 A(10,9,12) 117.6564 estimate D2E/DX2 ! ! A28 A(9,10,11) 108.7318 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -0.6215 estimate D2E/DX2 ! ! D2 D(16,1,2,7) 179.3551 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 119.4698 estimate D2E/DX2 ! ! D4 D(17,1,2,7) -60.5535 estimate D2E/DX2 ! ! D5 D(18,1,2,3) -120.7236 estimate D2E/DX2 ! ! D6 D(18,1,2,7) 59.253 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.9917 estimate D2E/DX2 ! ! D8 D(1,2,3,15) -0.0209 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0148 estimate D2E/DX2 ! ! D10 D(7,2,3,15) -179.9979 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.9889 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 0.0346 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.0339 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.9882 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0063 estimate D2E/DX2 ! ! D16 D(2,3,4,14) -179.9929 estimate D2E/DX2 ! ! D17 D(15,3,4,5) -179.9812 estimate D2E/DX2 ! ! D18 D(15,3,4,14) 0.0196 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.0086 estimate D2E/DX2 ! ! D20 D(3,4,5,13) -179.9675 estimate D2E/DX2 ! ! D21 D(14,4,5,6) 179.9905 estimate D2E/DX2 ! ! D22 D(14,4,5,13) 0.0316 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0101 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.9858 estimate D2E/DX2 ! ! D25 D(13,5,6,7) 179.9465 estimate D2E/DX2 ! ! D26 D(13,5,6,9) -0.0576 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0.0318 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.9841 estimate D2E/DX2 ! ! D29 D(9,6,7,2) -179.9641 estimate D2E/DX2 ! ! D30 D(9,6,7,8) -0.0118 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -0.0455 estimate D2E/DX2 ! ! D32 D(5,6,9,12) 179.915 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 179.9504 estimate D2E/DX2 ! ! D34 D(7,6,9,12) -0.0891 estimate D2E/DX2 ! ! D35 D(6,9,10,11) 179.9612 estimate D2E/DX2 ! ! D36 D(12,9,10,11) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 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 1.508711 3 6 0 1.195916 0.000000 2.234165 4 6 0 1.179992 0.000174 3.629593 5 6 0 -0.032676 0.000218 4.321951 6 6 0 -1.237111 0.000272 3.609754 7 6 0 -1.212128 0.000495 2.209107 8 1 0 -2.141509 0.000282 1.615607 9 6 0 -2.428916 0.000024 4.269802 10 8 0 -2.516391 -0.001188 5.623520 11 1 0 -3.451941 -0.000517 5.874807 12 8 0 -3.465367 0.001638 3.638303 13 1 0 0.009110 0.000910 5.422879 14 1 0 2.131898 0.000290 4.187525 15 1 0 2.164207 -0.000348 1.706773 16 1 0 1.029346 0.011166 -0.424634 17 1 0 -0.514243 -0.910039 -0.384428 18 1 0 -0.533898 0.898343 -0.385270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508711 0.000000 3 C 2.534109 1.398749 0.000000 4 C 3.816586 2.427040 1.395519 0.000000 5 C 4.322074 2.813430 2.422455 1.396396 0.000000 6 C 3.815858 2.438202 2.794972 2.417185 1.399246 7 C 2.519803 1.399932 2.408175 2.782089 2.419756 8 H 2.682582 2.144176 3.394263 3.884393 3.430958 9 C 4.912316 3.677399 4.157311 3.665254 2.396808 10 O 6.160860 4.823264 5.026823 4.199879 2.804090 11 H 6.813902 5.565851 5.903969 5.147406 3.755362 12 O 5.024542 4.067423 4.868179 4.645367 3.500106 13 H 5.422887 3.914179 3.402412 2.141690 1.101721 14 H 4.698974 3.423600 2.166028 1.103364 2.168743 15 H 2.756241 2.173251 1.102601 2.160073 3.415471 16 H 1.113549 2.190319 2.664035 4.057040 4.863956 17 H 1.113733 2.162542 3.257276 4.450987 4.817725 18 H 1.113777 2.163153 3.265076 4.456821 4.818275 6 7 8 9 10 6 C 0.000000 7 C 1.400871 0.000000 8 H 2.189648 1.102720 0.000000 9 C 1.362374 2.393124 2.669711 0.000000 10 O 2.385751 3.655040 4.025407 1.356541 0.000000 11 H 3.167954 4.295826 4.456233 1.903318 0.968711 12 O 2.228438 2.668274 2.417416 1.213682 2.200374 13 H 2.200111 3.437987 4.372697 2.696954 2.533459 14 H 3.418193 3.885441 4.987662 4.561556 4.865045 15 H 3.897474 3.413499 4.306681 5.259838 6.103187 16 H 4.627444 3.458455 3.770547 5.830732 7.010889 17 H 4.159891 2.835937 2.734377 5.114298 6.397659 18 H 4.154667 2.827882 2.719271 5.105661 6.391008 11 12 13 14 15 11 H 0.000000 12 O 2.236545 0.000000 13 H 3.490432 3.905982 0.000000 14 H 5.833196 5.624146 2.456080 0.000000 15 H 6.993827 5.951715 4.295799 2.480962 0.000000 16 H 7.730784 6.058877 5.935856 4.742125 2.414733 17 H 6.973903 5.071750 5.901571 5.360365 3.517776 18 H 6.965019 5.058332 5.902104 5.368745 3.530448 16 17 18 16 H 0.000000 17 H 1.798027 0.000000 18 H 1.797878 1.808488 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.912701 -1.362811 0.000432 2 6 0 1.777805 -0.368720 0.000228 3 6 0 2.020088 1.008887 -0.000050 4 6 0 0.959913 1.916357 -0.000410 5 6 0 -0.359927 1.460349 -0.000365 6 6 0 -0.617797 0.085070 -0.000140 7 6 0 0.452273 -0.819026 -0.000178 8 1 0 0.286350 -1.909191 0.000255 9 6 0 -1.899586 -0.376534 0.000198 10 8 0 -2.975528 0.449632 0.001240 11 1 0 -3.780990 -0.088543 0.000677 12 8 0 -2.107473 -1.572278 -0.001174 13 1 0 -1.160544 2.217185 -0.001212 14 1 0 1.167433 3.000031 -0.000745 15 1 0 3.054815 1.389764 0.000223 16 1 0 3.910360 -0.868302 -0.010832 17 1 0 2.863041 -2.002756 0.910600 18 1 0 2.850727 -2.018462 -0.897778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6835512 0.9642369 0.7126530 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 490.8063408165 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 3.07D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 160243 IAlg= 4 N= 412 NDim= 412 NE2= 79813 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.105394280 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.66441 -19.59923 -10.66545 -10.56593 -10.56190 Alpha occ. eigenvalues -- -10.56144 -10.56009 -10.55880 -10.55774 -10.54945 Alpha occ. eigenvalues -- -1.23182 -1.12827 -0.98203 -0.89823 -0.86868 Alpha occ. eigenvalues -- -0.78878 -0.76212 -0.68668 -0.67303 -0.60621 Alpha occ. eigenvalues -- -0.57798 -0.55730 -0.54041 -0.53955 -0.51208 Alpha occ. eigenvalues -- -0.49651 -0.48768 -0.47214 -0.45292 -0.43627 Alpha occ. eigenvalues -- -0.42150 -0.40799 -0.39273 -0.35085 -0.32030 Alpha occ. eigenvalues -- -0.31092 Alpha virt. eigenvalues -- -0.03167 0.01046 0.06535 0.07600 0.08570 Alpha virt. eigenvalues -- 0.10258 0.10974 0.13320 0.13410 0.14330 Alpha virt. eigenvalues -- 0.16065 0.19886 0.21467 0.23096 0.25940 Alpha virt. eigenvalues -- 0.26461 0.27697 0.28225 0.29062 0.29783 Alpha virt. eigenvalues -- 0.30781 0.31805 0.32859 0.34415 0.35910 Alpha virt. eigenvalues -- 0.36728 0.37123 0.37994 0.39260 0.41335 Alpha virt. eigenvalues -- 0.41567 0.42954 0.43221 0.43283 0.44730 Alpha virt. eigenvalues -- 0.46030 0.47163 0.47744 0.48928 0.49250 Alpha virt. eigenvalues -- 0.49491 0.50455 0.50909 0.51329 0.51967 Alpha virt. eigenvalues -- 0.55412 0.57328 0.57623 0.58941 0.60149 Alpha virt. eigenvalues -- 0.61874 0.63903 0.64222 0.65034 0.67374 Alpha virt. eigenvalues -- 0.67825 0.68400 0.70279 0.71724 0.72050 Alpha virt. eigenvalues -- 0.73585 0.75077 0.75343 0.77329 0.78672 Alpha virt. eigenvalues -- 0.79884 0.80355 0.81421 0.81665 0.84001 Alpha virt. eigenvalues -- 0.86397 0.88023 0.89004 0.90060 0.91924 Alpha virt. eigenvalues -- 0.92623 0.93131 0.93855 0.95478 0.98932 Alpha virt. eigenvalues -- 0.99882 1.00410 1.01139 1.03125 1.03821 Alpha virt. eigenvalues -- 1.06685 1.07569 1.08973 1.09187 1.11253 Alpha virt. eigenvalues -- 1.12593 1.13250 1.15737 1.17527 1.19441 Alpha virt. eigenvalues -- 1.20187 1.21339 1.25585 1.25876 1.27699 Alpha virt. eigenvalues -- 1.28154 1.28684 1.31670 1.31707 1.34065 Alpha virt. eigenvalues -- 1.34434 1.35016 1.35989 1.37708 1.37954 Alpha virt. eigenvalues -- 1.41014 1.41762 1.42558 1.42792 1.45522 Alpha virt. eigenvalues -- 1.47574 1.49301 1.50494 1.51321 1.53847 Alpha virt. eigenvalues -- 1.56458 1.59306 1.62075 1.62437 1.63392 Alpha virt. eigenvalues -- 1.65544 1.72053 1.75129 1.77485 1.79011 Alpha virt. eigenvalues -- 1.80448 1.86657 1.91176 1.94606 1.98635 Alpha virt. eigenvalues -- 2.02378 2.06395 2.06530 2.06902 2.08056 Alpha virt. eigenvalues -- 2.08918 2.10024 2.12765 2.16833 2.17940 Alpha virt. eigenvalues -- 2.21423 2.22698 2.23411 2.26620 2.30322 Alpha virt. eigenvalues -- 2.32436 2.34081 2.34985 2.35968 2.40260 Alpha virt. eigenvalues -- 2.43799 2.45986 2.46962 2.47535 2.47822 Alpha virt. eigenvalues -- 2.48759 2.51234 2.52291 2.54483 2.55183 Alpha virt. eigenvalues -- 2.57409 2.59230 2.60730 2.62794 2.65590 Alpha virt. eigenvalues -- 2.65962 2.67091 2.69254 2.69756 2.72797 Alpha virt. eigenvalues -- 2.74346 2.76175 2.76840 2.77412 2.81395 Alpha virt. eigenvalues -- 2.81633 2.82188 2.85475 2.86037 2.86993 Alpha virt. eigenvalues -- 2.88145 2.89670 2.89899 2.92412 2.93811 Alpha virt. eigenvalues -- 2.94428 2.96709 2.97951 2.98697 2.99997 Alpha virt. eigenvalues -- 3.00210 3.00902 3.03017 3.03994 3.04517 Alpha virt. eigenvalues -- 3.05210 3.06800 3.08103 3.09208 3.09741 Alpha virt. eigenvalues -- 3.10766 3.11844 3.14074 3.14103 3.16248 Alpha virt. eigenvalues -- 3.17558 3.18827 3.19723 3.20936 3.21518 Alpha virt. eigenvalues -- 3.25037 3.25519 3.27116 3.27559 3.30093 Alpha virt. eigenvalues -- 3.31360 3.32093 3.32859 3.33394 3.34924 Alpha virt. eigenvalues -- 3.35650 3.36676 3.37369 3.37580 3.39670 Alpha virt. eigenvalues -- 3.40388 3.42068 3.42760 3.43302 3.45297 Alpha virt. eigenvalues -- 3.46795 3.48137 3.51140 3.54477 3.55965 Alpha virt. eigenvalues -- 3.59101 3.59147 3.61511 3.65358 3.65613 Alpha virt. eigenvalues -- 3.68455 3.69703 3.71560 3.71650 3.72701 Alpha virt. eigenvalues -- 3.73916 3.74789 3.76343 3.77466 3.78347 Alpha virt. eigenvalues -- 3.80969 3.81656 3.81948 3.84524 3.85403 Alpha virt. eigenvalues -- 3.86855 3.87602 3.90979 3.91798 3.93029 Alpha virt. eigenvalues -- 3.93142 3.95084 3.98195 3.99529 4.00814 Alpha virt. eigenvalues -- 4.00849 4.01414 4.01602 4.05005 4.05417 Alpha virt. eigenvalues -- 4.06891 4.10464 4.13843 4.13901 4.14337 Alpha virt. eigenvalues -- 4.15584 4.17647 4.19256 4.20203 4.20415 Alpha virt. eigenvalues -- 4.23053 4.25153 4.27423 4.28440 4.30643 Alpha virt. eigenvalues -- 4.32078 4.32921 4.36322 4.37069 4.38214 Alpha virt. eigenvalues -- 4.38744 4.43222 4.44737 4.47009 4.53992 Alpha virt. eigenvalues -- 4.60393 4.61928 4.62113 4.63474 4.65630 Alpha virt. eigenvalues -- 4.66410 4.69518 4.73657 4.77993 4.82565 Alpha virt. eigenvalues -- 4.83036 4.83673 4.86388 4.86801 4.89073 Alpha virt. eigenvalues -- 4.91306 4.95859 5.01186 5.02613 5.05068 Alpha virt. eigenvalues -- 5.08481 5.09168 5.10140 5.13972 5.18222 Alpha virt. eigenvalues -- 5.18744 5.19194 5.23000 5.23446 5.25446 Alpha virt. eigenvalues -- 5.29002 5.35242 5.38436 5.40504 5.43448 Alpha virt. eigenvalues -- 5.52538 5.56784 5.61110 5.64453 5.69558 Alpha virt. eigenvalues -- 5.71381 5.77114 5.82447 5.89447 5.89650 Alpha virt. eigenvalues -- 5.94766 5.95608 6.15056 6.19604 6.23047 Alpha virt. eigenvalues -- 6.25618 6.35713 6.44171 6.44250 6.48783 Alpha virt. eigenvalues -- 6.57805 6.61966 6.71599 6.75992 6.87340 Alpha virt. eigenvalues -- 6.89064 7.04234 7.09718 7.23394 7.38515 Alpha virt. eigenvalues -- 7.44962 8.60543 11.27106 12.11896 12.24571 Alpha virt. eigenvalues -- 12.59943 12.93247 13.52210 13.67423 14.33410 Alpha virt. eigenvalues -- 15.36237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.949483 0.317864 -0.050756 0.006749 -0.000737 0.005530 2 C 0.317864 5.136673 0.452091 -0.076727 -0.033794 -0.090372 3 C -0.050756 0.452091 4.952847 0.505400 -0.050380 -0.040964 4 C 0.006749 -0.076727 0.505400 4.916785 0.497274 -0.077389 5 C -0.000737 -0.033794 -0.050380 0.497274 5.024766 0.322465 6 C 0.005530 -0.090372 -0.040964 -0.077389 0.322465 5.759563 7 C -0.064234 0.451052 -0.045143 -0.019937 -0.092646 0.440937 8 H -0.002362 -0.051471 0.007286 -0.000906 0.004311 -0.038160 9 C -0.000718 0.014112 -0.000486 0.001550 0.030604 0.082588 10 O 0.000000 -0.000080 0.000086 0.001282 0.024516 -0.143741 11 H 0.000000 -0.000007 -0.000005 0.000021 -0.003383 0.031633 12 O -0.000175 0.006834 0.000222 -0.000439 0.008122 -0.231507 13 H 0.000051 -0.000673 0.006702 -0.044317 0.428478 -0.050559 14 H -0.000249 0.007357 -0.050497 0.435110 -0.051022 0.008086 15 H -0.006967 -0.054298 0.421578 -0.038050 0.005742 -0.000971 16 H 0.416166 -0.045762 -0.009763 0.000864 -0.000065 -0.000226 17 H 0.402679 -0.041444 0.003954 -0.000443 0.000181 -0.000014 18 H 0.403247 -0.041575 0.004097 -0.000440 0.000180 0.000026 7 8 9 10 11 12 1 C -0.064234 -0.002362 -0.000718 0.000000 0.000000 -0.000175 2 C 0.451052 -0.051471 0.014112 -0.000080 -0.000007 0.006834 3 C -0.045143 0.007286 -0.000486 0.000086 -0.000005 0.000222 4 C -0.019937 -0.000906 0.001550 0.001282 0.000021 -0.000439 5 C -0.092646 0.004311 0.030604 0.024516 -0.003383 0.008122 6 C 0.440937 -0.038160 0.082588 -0.143741 0.031633 -0.231507 7 C 5.083048 0.415237 -0.100735 0.008393 -0.000693 0.021664 8 H 0.415237 0.503651 -0.008282 0.000726 -0.000112 0.016420 9 C -0.100735 -0.008282 4.455939 0.477689 -0.047014 0.801512 10 O 0.008393 0.000726 0.477689 7.753075 0.310568 -0.110513 11 H -0.000693 -0.000112 -0.047014 0.310568 0.419873 0.012322 12 O 0.021664 0.016420 0.801512 -0.110513 0.012322 7.852917 13 H 0.003967 -0.000252 -0.003712 0.012571 -0.000495 0.000264 14 H -0.001308 0.000052 0.000018 -0.000043 -0.000001 0.000004 15 H 0.006531 -0.000198 0.000084 0.000000 0.000000 0.000000 16 H 0.008798 -0.000108 0.000008 0.000000 0.000000 -0.000001 17 H -0.008985 0.000899 -0.000034 0.000000 0.000000 -0.000013 18 H -0.009086 0.000925 -0.000036 0.000000 0.000000 -0.000014 13 14 15 16 17 18 1 C 0.000051 -0.000249 -0.006967 0.416166 0.402679 0.403247 2 C -0.000673 0.007357 -0.054298 -0.045762 -0.041444 -0.041575 3 C 0.006702 -0.050497 0.421578 -0.009763 0.003954 0.004097 4 C -0.044317 0.435110 -0.038050 0.000864 -0.000443 -0.000440 5 C 0.428478 -0.051022 0.005742 -0.000065 0.000181 0.000180 6 C -0.050559 0.008086 -0.000971 -0.000226 -0.000014 0.000026 7 C 0.003967 -0.001308 0.006531 0.008798 -0.008985 -0.009086 8 H -0.000252 0.000052 -0.000198 -0.000108 0.000899 0.000925 9 C -0.003712 0.000018 0.000084 0.000008 -0.000034 -0.000036 10 O 0.012571 -0.000043 0.000000 0.000000 0.000000 0.000000 11 H -0.000495 -0.000001 0.000000 0.000000 0.000000 0.000000 12 O 0.000264 0.000004 0.000000 -0.000001 -0.000013 -0.000014 13 H 0.524161 -0.008267 -0.000257 -0.000002 -0.000001 -0.000001 14 H -0.008267 0.566535 -0.007939 -0.000034 0.000015 0.000015 15 H -0.000257 -0.007939 0.559460 0.002581 0.000163 0.000151 16 H -0.000002 -0.000034 0.002581 0.582832 -0.029814 -0.029846 17 H -0.000001 0.000015 0.000163 -0.029814 0.577894 -0.035558 18 H -0.000001 0.000015 0.000151 -0.029846 -0.035558 0.577699 Mulliken charges: 1 1 C -0.375571 2 C 0.050221 3 C -0.106269 4 C -0.106386 5 C -0.114612 6 C 0.023073 7 C -0.096860 8 H 0.152344 9 C 0.296911 10 O -0.334528 11 H 0.277293 12 O -0.377620 13 H 0.132342 14 H 0.102169 15 H 0.112390 16 H 0.104371 17 H 0.130520 18 H 0.130214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010467 2 C 0.050221 3 C 0.006120 4 C -0.004217 5 C 0.017730 6 C 0.023073 7 C 0.055484 9 C 0.296911 10 O -0.057236 12 O -0.377620 Electronic spatial extent (au): = 1551.0972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6502 Y= 1.5004 Z= 0.0021 Tot= 2.2303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.8258 YY= -58.3043 ZZ= -60.7255 XY= -3.1218 XZ= 0.0008 YZ= -0.0090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1261 YY= -2.3524 ZZ= -4.7737 XY= -3.1218 XZ= 0.0008 YZ= -0.0090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.3887 YYY= 12.0945 ZZZ= 0.0287 XYY= 10.8494 XXY= 1.9952 XXZ= -0.0041 XZZ= -9.7288 YZZ= -5.6667 YYZ= -0.0152 XYZ= 0.0108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1130.4558 YYYY= -544.2632 ZZZZ= -70.7639 XXXY= 22.8322 XXXZ= -0.1244 YYYX= -11.3174 YYYZ= 0.0487 ZZZX= 0.0792 ZZZY= -0.0342 XXYY= -345.8464 XXZZ= -248.3518 YYZZ= -111.3828 XXYZ= -0.0721 YYXZ= -0.0290 ZZXY= -2.4954 N-N= 4.908063408165D+02 E-N=-2.054540079775D+03 KE= 4.574696156159D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111858 -0.000007536 -0.011305534 2 6 -0.000163185 0.000172978 0.004858608 3 6 0.004561961 -0.000044081 0.002033553 4 6 0.004064740 -0.000013184 0.003428816 5 6 0.017569610 0.000047482 0.002468643 6 6 0.095484043 -0.000060870 -0.024625510 7 6 0.003276030 -0.000098275 -0.012361548 8 1 0.008784794 0.000033885 0.013082168 9 6 -0.117837940 0.000148360 0.029178031 10 8 0.023741681 -0.000035384 -0.000129461 11 1 0.003582793 0.000001317 -0.008626559 12 8 -0.008868425 -0.000042429 0.002595858 13 1 -0.007405036 -0.000038696 -0.013587169 14 1 -0.012547569 0.000002030 -0.007046064 15 1 -0.011944665 0.000023868 0.004911901 16 1 -0.013783537 -0.000170195 0.007777994 17 1 0.005665536 0.013077015 0.003626298 18 1 0.005931027 -0.012996286 0.003719975 ------------------------------------------------------------------- Cartesian Forces: Max 0.117837940 RMS 0.022536599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098101729 RMS 0.013456918 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00651 0.01509 0.02083 0.02088 0.02103 Eigenvalues --- 0.02116 0.02126 0.02133 0.02142 0.02244 Eigenvalues --- 0.02267 0.02483 0.02586 0.07067 0.07290 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23469 Eigenvalues --- 0.23488 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.31480 0.32203 0.32208 0.32227 0.33313 Eigenvalues --- 0.33383 0.33396 0.33492 0.41708 0.41950 Eigenvalues --- 0.45593 0.45788 0.45951 0.46225 0.52471 Eigenvalues --- 0.53641 0.53653 0.98238 RFO step: Lambda=-3.41951542D-02 EMin= 6.50722899D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05909787 RMS(Int)= 0.00278851 Iteration 2 RMS(Cart)= 0.00380547 RMS(Int)= 0.00001233 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85105 -0.00383 0.00000 -0.01097 -0.01097 2.84008 R2 2.10430 -0.01570 0.00000 -0.04404 -0.04404 2.06026 R3 2.10465 -0.01456 0.00000 -0.04086 -0.04086 2.06379 R4 2.10473 -0.01462 0.00000 -0.04103 -0.04103 2.06370 R5 2.64325 -0.00585 0.00000 -0.01201 -0.01201 2.63124 R6 2.64549 -0.01078 0.00000 -0.02202 -0.02202 2.62347 R7 2.63715 -0.00852 0.00000 -0.01720 -0.01720 2.61995 R8 2.08361 -0.01284 0.00000 -0.03488 -0.03488 2.04874 R9 2.63881 -0.01108 0.00000 -0.02228 -0.02228 2.61652 R10 2.08506 -0.01439 0.00000 -0.03917 -0.03917 2.04589 R11 2.64419 -0.00301 0.00000 -0.00597 -0.00597 2.63822 R12 2.08195 -0.01386 0.00000 -0.03754 -0.03754 2.04441 R13 2.64726 -0.00779 0.00000 -0.01585 -0.01584 2.63142 R14 2.57451 0.09810 0.00000 0.17553 0.17553 2.75004 R15 2.08384 -0.01445 0.00000 -0.03925 -0.03925 2.04459 R16 2.56349 -0.01052 0.00000 -0.01843 -0.01843 2.54506 R17 2.29353 0.00623 0.00000 0.00613 0.00613 2.29966 R18 1.83060 -0.00569 0.00000 -0.00997 -0.00997 1.82063 A1 1.96203 -0.00334 0.00000 -0.01666 -0.01661 1.94542 A2 1.92322 0.00222 0.00000 0.01116 0.01116 1.93438 A3 1.92401 0.00211 0.00000 0.01063 0.01063 1.93464 A4 1.87904 0.00069 0.00000 0.00403 0.00408 1.88312 A5 1.87876 0.00075 0.00000 0.00437 0.00441 1.88317 A6 1.89476 -0.00253 0.00000 -0.01403 -0.01407 1.88069 A7 2.11606 0.00073 0.00000 0.00283 0.00283 2.11889 A8 2.09475 -0.00043 0.00000 -0.00126 -0.00126 2.09349 A9 2.07237 -0.00031 0.00000 -0.00157 -0.00156 2.07081 A10 2.10465 0.00142 0.00000 0.00495 0.00495 2.10960 A11 2.09759 -0.00216 0.00000 -0.00993 -0.00993 2.08766 A12 2.08094 0.00074 0.00000 0.00497 0.00498 2.08592 A13 2.10098 -0.00177 0.00000 -0.00723 -0.00724 2.09374 A14 2.08954 0.00117 0.00000 0.00511 0.00511 2.09465 A15 2.09267 0.00060 0.00000 0.00213 0.00213 2.09479 A16 2.08881 0.00200 0.00000 0.00806 0.00806 2.09687 A17 2.05164 0.00618 0.00000 0.03293 0.03293 2.08457 A18 2.14274 -0.00818 0.00000 -0.04099 -0.04099 2.10175 A19 2.08697 -0.00222 0.00000 -0.00755 -0.00755 2.07942 A20 2.10181 0.00200 0.00000 0.00690 0.00690 2.10871 A21 2.09440 0.00022 0.00000 0.00065 0.00065 2.09505 A22 2.11258 0.00087 0.00000 0.00334 0.00334 2.11593 A23 2.04932 0.00612 0.00000 0.03208 0.03208 2.08140 A24 2.12128 -0.00699 0.00000 -0.03542 -0.03542 2.08586 A25 2.14110 -0.04176 0.00000 -0.14694 -0.14694 1.99415 A26 2.08860 0.02871 0.00000 0.10101 0.10101 2.18960 A27 2.05349 0.01306 0.00000 0.04594 0.04594 2.09943 A28 1.89773 -0.01357 0.00000 -0.06990 -0.06990 1.82782 D1 -0.01085 -0.00001 0.00000 -0.00034 -0.00034 -0.01119 D2 3.13034 0.00001 0.00000 0.00009 0.00009 3.13042 D3 2.08514 0.00017 0.00000 0.00141 0.00138 2.08652 D4 -1.05686 0.00019 0.00000 0.00184 0.00181 -1.05505 D5 -2.10703 -0.00021 0.00000 -0.00215 -0.00212 -2.10915 D6 1.03416 -0.00019 0.00000 -0.00172 -0.00169 1.03247 D7 3.14145 0.00002 0.00000 0.00036 0.00036 -3.14138 D8 -0.00037 0.00002 0.00000 0.00041 0.00041 0.00004 D9 0.00026 0.00000 0.00000 -0.00007 -0.00007 0.00019 D10 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D11 3.14140 -0.00001 0.00000 -0.00015 -0.00015 3.14125 D12 0.00060 -0.00003 0.00000 -0.00059 -0.00060 0.00001 D13 -0.00059 0.00001 0.00000 0.00027 0.00027 -0.00032 D14 -3.14139 -0.00001 0.00000 -0.00017 -0.00018 -3.14156 D15 0.00011 -0.00001 0.00000 -0.00010 -0.00010 0.00001 D16 -3.14147 0.00000 0.00000 -0.00002 -0.00003 -3.14149 D17 -3.14126 -0.00001 0.00000 -0.00015 -0.00015 -3.14142 D18 0.00034 0.00000 0.00000 -0.00007 -0.00008 0.00027 D19 -0.00015 0.00000 0.00000 0.00007 0.00007 -0.00008 D20 -3.14103 0.00000 0.00000 -0.00009 -0.00009 -3.14112 D21 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D22 0.00055 -0.00001 0.00000 -0.00017 -0.00017 0.00038 D23 -0.00018 0.00001 0.00000 0.00012 0.00012 -0.00005 D24 3.14134 0.00001 0.00000 0.00022 0.00021 3.14156 D25 3.14066 0.00002 0.00000 0.00033 0.00033 3.14099 D26 -0.00100 0.00003 0.00000 0.00042 0.00042 -0.00059 D27 0.00055 -0.00002 0.00000 -0.00030 -0.00030 0.00026 D28 3.14132 0.00001 0.00000 0.00019 0.00018 3.14150 D29 -3.14097 -0.00002 0.00000 -0.00039 -0.00039 -3.14135 D30 -0.00021 0.00001 0.00000 0.00010 0.00009 -0.00012 D31 -0.00079 -0.00002 0.00000 -0.00034 -0.00034 -0.00113 D32 3.14011 0.00003 0.00000 0.00044 0.00045 3.14056 D33 3.14073 -0.00001 0.00000 -0.00025 -0.00025 3.14048 D34 -0.00156 0.00003 0.00000 0.00054 0.00054 -0.00102 D35 3.14092 0.00003 0.00000 0.00044 0.00043 3.14134 D36 0.00000 -0.00002 0.00000 -0.00035 -0.00034 -0.00034 Item Value Threshold Converged? Maximum Force 0.098102 0.000450 NO RMS Force 0.013457 0.000300 NO Maximum Displacement 0.277417 0.001800 NO RMS Displacement 0.058306 0.001200 NO Predicted change in Energy=-1.862153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025783 -0.000128 -0.000936 2 6 0 0.012826 0.000165 1.501916 3 6 0 1.194964 0.000089 2.237654 4 6 0 1.170140 0.000109 3.623850 5 6 0 -0.041602 0.000198 4.293783 6 6 0 -1.239264 0.000359 3.576385 7 6 0 -1.196020 0.000494 2.184571 8 1 0 -2.120596 0.000528 1.622632 9 6 0 -2.521089 0.000411 4.265371 10 8 0 -2.427103 -0.001101 5.608876 11 1 0 -3.339526 -0.000637 5.918217 12 8 0 -3.612169 0.001575 3.726438 13 1 0 -0.051043 0.000658 5.375598 14 1 0 2.097748 0.000141 4.182102 15 1 0 2.147833 -0.000147 1.720538 16 1 0 1.043752 0.010963 -0.391121 17 1 0 -0.474395 -0.888070 -0.393472 18 1 0 -0.493953 0.876109 -0.394235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502908 0.000000 3 C 2.525524 1.392394 0.000000 4 C 3.801135 2.417019 1.386418 0.000000 5 C 4.295248 2.792397 2.399325 1.384604 0.000000 6 C 3.794414 2.423046 2.778069 2.409871 1.396085 7 C 2.503846 1.388282 2.391574 2.769520 2.404466 8 H 2.691267 2.136834 3.372120 3.851469 3.384858 9 C 4.968695 3.749321 4.233283 3.746561 2.479650 10 O 6.122635 4.777069 4.948183 4.108588 2.723985 11 H 6.808942 5.544545 5.840218 5.059764 3.676288 12 O 5.208456 4.253127 5.032396 4.783410 3.615361 13 H 5.377083 3.874208 3.376274 2.135394 1.081856 14 H 4.668067 3.395629 2.143804 1.082637 2.142263 15 H 2.732502 2.146171 1.084144 2.139739 3.378641 16 H 1.090242 2.155577 2.633143 4.016974 4.808995 17 H 1.092109 2.149148 3.240124 4.430827 4.790269 18 H 1.092063 2.149301 3.247568 4.436394 4.790549 6 7 8 9 10 6 C 0.000000 7 C 1.392486 0.000000 8 H 2.143338 1.081949 0.000000 9 C 1.455258 2.466888 2.672913 0.000000 10 O 2.354142 3.638879 3.998011 1.346790 0.000000 11 H 3.145676 4.305199 4.465181 1.844381 0.963435 12 O 2.377646 2.866205 2.578913 1.216925 2.224402 13 H 2.156161 3.390225 4.285767 2.708086 2.387485 14 H 3.391539 3.852148 4.934097 4.619588 4.744467 15 H 3.862201 3.375897 4.269551 5.317425 6.004101 16 H 4.577486 3.413338 3.750787 5.864394 6.931591 17 H 4.139335 2.820743 2.750320 5.165575 6.374007 18 H 4.133794 2.812444 2.735025 5.156361 6.367411 11 12 13 14 15 11 H 0.000000 12 O 2.208673 0.000000 13 H 3.332950 3.924455 0.000000 14 H 5.707718 5.728070 2.457995 0.000000 15 H 6.908808 6.099284 4.265504 2.462074 0.000000 16 H 7.682513 6.215463 5.869729 4.693122 2.382902 17 H 6.988128 5.254593 5.852454 5.323599 3.483320 18 H 6.979472 5.240996 5.852654 5.331707 3.495586 16 17 18 16 H 0.000000 17 H 1.764379 0.000000 18 H 1.764376 1.764288 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916520 -1.380773 0.000521 2 6 0 1.792340 -0.383301 0.000052 3 6 0 2.038409 0.987178 -0.000165 4 6 0 0.992865 1.897668 -0.000346 5 6 0 -0.316406 1.447184 -0.000304 6 6 0 -0.586492 0.077473 -0.000171 7 6 0 0.475566 -0.823111 -0.000148 8 1 0 0.273091 -1.885946 0.000045 9 6 0 -1.956869 -0.412264 -0.000082 10 8 0 -2.891110 0.557807 0.001255 11 1 0 -3.732151 0.087853 0.000913 12 8 0 -2.287998 -1.583272 -0.000991 13 1 0 -1.125714 2.165121 -0.000890 14 1 0 1.200109 2.960284 -0.000605 15 1 0 3.060776 1.347918 -0.000034 16 1 0 3.888296 -0.886655 -0.010701 17 1 0 2.872727 -2.014892 0.888596 18 1 0 2.860138 -2.030289 -0.875579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6703438 0.9480205 0.7026885 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.2993615834 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.87D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000011 -0.000009 0.009116 Ang= 1.04 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.123263558 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000803573 -0.000012734 -0.001940796 2 6 0.001536456 0.000072033 -0.000567834 3 6 0.000057581 -0.000032574 -0.000944755 4 6 -0.001080822 -0.000007016 0.000265814 5 6 0.001723607 0.000030924 0.002996584 6 6 0.021626733 -0.000011838 -0.006675401 7 6 -0.002582513 -0.000042814 0.001384130 8 1 -0.002017307 0.000019152 0.001734277 9 6 -0.035636037 0.000020335 -0.001738898 10 8 0.003668850 0.000011020 -0.002060973 11 1 -0.002086265 -0.000005731 0.003004411 12 8 0.018942456 -0.000016193 0.004957106 13 1 -0.002197632 -0.000020640 -0.001177692 14 1 -0.001025710 0.000001817 -0.000300215 15 1 -0.001027486 0.000016300 -0.000299935 16 1 -0.000885251 -0.000011283 0.000900610 17 1 0.000086031 0.001284974 0.000222120 18 1 0.000093736 -0.001295732 0.000241446 ------------------------------------------------------------------- Cartesian Forces: Max 0.035636037 RMS 0.006455132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019166726 RMS 0.003193313 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-02 DEPred=-1.86D-02 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9566D-01 Trust test= 9.60D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00651 0.01508 0.02083 0.02088 0.02103 Eigenvalues --- 0.02117 0.02126 0.02133 0.02142 0.02246 Eigenvalues --- 0.02267 0.02488 0.02586 0.07118 0.07202 Eigenvalues --- 0.15698 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16373 0.22007 0.23011 Eigenvalues --- 0.23485 0.24179 0.25000 0.25000 0.27447 Eigenvalues --- 0.31494 0.32205 0.32217 0.32357 0.33298 Eigenvalues --- 0.33378 0.33463 0.33946 0.41620 0.41886 Eigenvalues --- 0.45393 0.45678 0.46086 0.46259 0.47761 Eigenvalues --- 0.53646 0.54027 1.00991 RFO step: Lambda=-1.84462556D-03 EMin= 6.50722831D-03 Quartic linear search produced a step of 0.11579. Iteration 1 RMS(Cart)= 0.01581600 RMS(Int)= 0.00020634 Iteration 2 RMS(Cart)= 0.00026868 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84008 0.00057 -0.00127 0.00257 0.00130 2.84139 R2 2.06026 -0.00114 -0.00510 -0.00158 -0.00668 2.05358 R3 2.06379 -0.00117 -0.00473 -0.00187 -0.00660 2.05718 R4 2.06370 -0.00118 -0.00475 -0.00189 -0.00664 2.05706 R5 2.63124 -0.00040 -0.00139 -0.00012 -0.00152 2.62973 R6 2.62347 0.00065 -0.00255 0.00271 0.00015 2.62363 R7 2.61995 0.00217 -0.00199 0.00643 0.00442 2.62437 R8 2.04874 -0.00076 -0.00404 -0.00068 -0.00471 2.04402 R9 2.61652 -0.00071 -0.00258 -0.00039 -0.00297 2.61355 R10 2.04589 -0.00103 -0.00454 -0.00136 -0.00589 2.03999 R11 2.63822 -0.00234 -0.00069 -0.00555 -0.00623 2.63199 R12 2.04441 -0.00116 -0.00435 -0.00183 -0.00618 2.03824 R13 2.63142 -0.00304 -0.00183 -0.00685 -0.00867 2.62275 R14 2.75004 0.01530 0.02032 0.02260 0.04292 2.79296 R15 2.04459 0.00082 -0.00454 0.00482 0.00028 2.04487 R16 2.54506 0.00102 -0.00213 0.00315 0.00102 2.54608 R17 2.29966 -0.01917 0.00071 -0.02208 -0.02137 2.27828 R18 1.82063 0.00295 -0.00115 0.00668 0.00552 1.82615 A1 1.94542 -0.00073 -0.00192 -0.00339 -0.00530 1.94012 A2 1.93438 0.00031 0.00129 0.00120 0.00250 1.93688 A3 1.93464 0.00029 0.00123 0.00107 0.00231 1.93695 A4 1.88312 0.00035 0.00047 0.00305 0.00353 1.88664 A5 1.88317 0.00036 0.00051 0.00319 0.00371 1.88688 A6 1.88069 -0.00058 -0.00163 -0.00509 -0.00672 1.87397 A7 2.11889 0.00020 0.00033 0.00055 0.00088 2.11977 A8 2.09349 0.00147 -0.00015 0.00636 0.00622 2.09971 A9 2.07081 -0.00166 -0.00018 -0.00691 -0.00711 2.06370 A10 2.10960 0.00064 0.00057 0.00421 0.00476 2.11437 A11 2.08766 -0.00108 -0.00115 -0.00698 -0.00812 2.07954 A12 2.08592 0.00043 0.00058 0.00277 0.00336 2.08928 A13 2.09374 0.00044 -0.00084 0.00359 0.00275 2.09649 A14 2.09465 0.00007 0.00059 0.00017 0.00076 2.09541 A15 2.09479 -0.00051 0.00025 -0.00376 -0.00351 2.09129 A16 2.09687 -0.00288 0.00093 -0.01484 -0.01389 2.08297 A17 2.08457 0.00371 0.00381 0.02141 0.02521 2.10978 A18 2.10175 -0.00083 -0.00475 -0.00656 -0.01132 2.09043 A19 2.07942 0.00410 -0.00087 0.01790 0.01705 2.09647 A20 2.10871 0.00354 0.00080 0.01566 0.01645 2.12516 A21 2.09505 -0.00764 0.00008 -0.03356 -0.03350 2.06156 A22 2.11593 -0.00065 0.00039 -0.00395 -0.00356 2.11237 A23 2.08140 0.00290 0.00371 0.01820 0.02191 2.10331 A24 2.08586 -0.00225 -0.00410 -0.01425 -0.01836 2.06750 A25 1.99415 -0.00210 -0.01701 -0.00184 -0.01885 1.97530 A26 2.18960 -0.00350 0.01170 -0.02063 -0.00894 2.18067 A27 2.09943 0.00560 0.00532 0.02247 0.02779 2.12722 A28 1.82782 0.00392 -0.00809 0.03022 0.02212 1.84995 D1 -0.01119 -0.00001 -0.00004 -0.00129 -0.00133 -0.01252 D2 3.13042 0.00000 0.00001 -0.00054 -0.00053 3.12989 D3 2.08652 0.00015 0.00016 0.00111 0.00126 2.08778 D4 -1.05505 0.00016 0.00021 0.00186 0.00206 -1.05299 D5 -2.10915 -0.00018 -0.00025 -0.00378 -0.00402 -2.11317 D6 1.03247 -0.00017 -0.00020 -0.00303 -0.00322 1.02924 D7 -3.14138 0.00001 0.00004 0.00057 0.00061 -3.14077 D8 0.00004 0.00001 0.00005 0.00076 0.00080 0.00085 D9 0.00019 0.00000 -0.00001 -0.00016 -0.00017 0.00002 D10 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D11 3.14125 0.00000 -0.00002 -0.00028 -0.00030 3.14095 D12 0.00001 -0.00002 -0.00007 -0.00102 -0.00110 -0.00109 D13 -0.00032 0.00001 0.00003 0.00045 0.00048 0.00015 D14 -3.14156 -0.00001 -0.00002 -0.00029 -0.00032 3.14130 D15 0.00001 0.00000 -0.00001 -0.00013 -0.00015 -0.00014 D16 -3.14149 0.00000 0.00000 -0.00003 -0.00003 -3.14153 D17 -3.14142 -0.00001 -0.00002 -0.00032 -0.00034 3.14143 D18 0.00027 0.00000 -0.00001 -0.00022 -0.00023 0.00004 D19 -0.00008 0.00000 0.00001 0.00016 0.00017 0.00009 D20 -3.14112 0.00000 -0.00001 -0.00024 -0.00026 -3.14138 D21 3.14143 0.00000 0.00000 0.00005 0.00005 3.14148 D22 0.00038 -0.00001 -0.00002 -0.00034 -0.00037 0.00001 D23 -0.00005 0.00000 0.00001 0.00012 0.00013 0.00008 D24 3.14156 0.00001 0.00002 0.00030 0.00032 -3.14131 D25 3.14099 0.00001 0.00004 0.00053 0.00056 3.14155 D26 -0.00059 0.00001 0.00005 0.00070 0.00075 0.00016 D27 0.00026 -0.00001 -0.00003 -0.00042 -0.00046 -0.00020 D28 3.14150 0.00001 0.00002 0.00032 0.00033 -3.14136 D29 -3.14135 -0.00001 -0.00004 -0.00060 -0.00064 3.14119 D30 -0.00012 0.00000 0.00001 0.00015 0.00015 0.00003 D31 -0.00113 0.00001 -0.00004 0.00021 0.00017 -0.00097 D32 3.14056 0.00000 0.00005 0.00000 0.00006 3.14061 D33 3.14048 0.00001 -0.00003 0.00039 0.00036 3.14083 D34 -0.00102 0.00000 0.00006 0.00018 0.00024 -0.00077 D35 3.14134 0.00000 0.00005 0.00004 0.00009 3.14143 D36 -0.00034 0.00001 -0.00004 0.00023 0.00019 -0.00015 Item Value Threshold Converged? Maximum Force 0.019167 0.000450 NO RMS Force 0.003193 0.000300 NO Maximum Displacement 0.074230 0.001800 NO RMS Displacement 0.015862 0.001200 NO Predicted change in Energy=-1.052063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022574 -0.000162 -0.001805 2 6 0 0.012883 0.000481 1.501760 3 6 0 1.195291 0.000264 2.235543 4 6 0 1.178839 -0.000113 3.624205 5 6 0 -0.025587 -0.000115 4.304007 6 6 0 -1.216765 0.000154 3.582231 7 6 0 -1.190256 0.000330 2.194587 8 1 0 -2.131567 0.000762 1.660858 9 6 0 -2.533364 0.000526 4.253771 10 8 0 -2.442954 -0.000626 5.598064 11 1 0 -3.351941 -0.000111 5.926071 12 8 0 -3.597534 0.001738 3.687157 13 1 0 -0.052693 -0.000206 5.382254 14 1 0 2.106711 -0.000215 4.175942 15 1 0 2.141066 0.000419 1.710687 16 1 0 1.038441 0.011910 -0.387552 17 1 0 -0.477708 -0.883744 -0.394339 18 1 0 -0.499146 0.870429 -0.395275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503597 0.000000 3 C 2.526063 1.391591 0.000000 4 C 3.805903 2.421615 1.388759 0.000000 5 C 4.306082 2.802511 2.401892 1.383031 0.000000 6 C 3.792266 2.416691 2.762532 2.395971 1.392790 7 C 2.509003 1.388364 2.385899 2.767023 2.409587 8 H 2.721171 2.150344 3.376129 3.848833 3.379554 9 C 4.964146 3.749259 4.239825 3.765210 2.508280 10 O 6.118608 4.776070 4.954127 4.124743 2.741942 11 H 6.821075 5.558468 5.856391 5.081983 3.700773 12 O 5.168522 4.220317 5.007829 4.776788 3.624818 13 H 5.384586 3.881048 3.385152 2.146488 1.078588 14 H 4.668747 3.396374 2.143789 1.079519 2.136141 15 H 2.724085 2.138413 1.081649 2.141829 3.379304 16 H 1.086707 2.149744 2.627806 4.014230 4.810720 17 H 1.088615 2.148890 3.239858 4.435498 4.802048 18 H 1.088548 2.148890 3.248001 4.441812 4.802641 6 7 8 9 10 6 C 0.000000 7 C 1.387898 0.000000 8 H 2.128036 1.082096 0.000000 9 C 1.477972 2.458491 2.623859 0.000000 10 O 2.359475 3.626694 3.949500 1.347330 0.000000 11 H 3.170577 4.312407 4.436367 1.861895 0.966357 12 O 2.383081 2.832446 2.500989 1.205616 2.232627 13 H 2.143629 3.384564 4.262688 2.725289 2.399983 14 H 3.376090 3.846526 4.928351 4.640728 4.766748 15 H 3.844178 3.366284 4.272924 5.321426 6.010403 16 H 4.565662 3.410963 3.774263 5.856603 6.924439 17 H 4.140120 2.826986 2.782343 5.158738 6.367965 18 H 4.134358 2.818172 2.765647 5.148632 6.360601 11 12 13 14 15 11 H 0.000000 12 O 2.252344 0.000000 13 H 3.343766 3.929281 0.000000 14 H 5.732350 5.725148 2.473503 0.000000 15 H 6.924059 6.069428 4.277030 2.465494 0.000000 16 H 7.690086 6.172165 5.872085 4.686877 2.370341 17 H 6.999257 5.213060 5.859207 5.324219 3.474314 18 H 6.989685 5.198162 5.859793 5.333342 3.487508 16 17 18 16 H 0.000000 17 H 1.760951 0.000000 18 H 1.761047 1.754304 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906552 -1.390784 0.000561 2 6 0 1.786753 -0.387363 -0.000272 3 6 0 2.038173 0.981327 -0.000434 4 6 0 0.998908 1.902510 -0.000230 5 6 0 -0.313973 1.467635 -0.000025 6 6 0 -0.580178 0.100521 0.000085 7 6 0 0.465093 -0.812533 0.000081 8 1 0 0.227596 -1.868245 -0.000056 9 6 0 -1.962337 -0.422965 -0.000055 10 8 0 -2.896924 0.547522 0.000903 11 1 0 -3.750750 0.094944 0.000564 12 8 0 -2.258062 -1.591749 -0.000938 13 1 0 -1.130559 2.172290 -0.000066 14 1 0 1.214039 2.960376 -0.000423 15 1 0 3.062480 1.328834 -0.000749 16 1 0 3.874967 -0.897882 -0.011706 17 1 0 2.860999 -2.024810 0.884314 18 1 0 2.847165 -2.041776 -0.869853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6512087 0.9524600 0.7037487 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.3932744331 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.87D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000002 0.000064 Ang= 0.01 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124530876 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576652 0.000018949 0.000932096 2 6 0.000521046 -0.000032626 -0.000769468 3 6 -0.000851464 -0.000006547 0.000276205 4 6 -0.000690435 0.000006822 -0.000930575 5 6 -0.000853563 -0.000007877 0.000133199 6 6 0.005202581 -0.000008321 -0.001339226 7 6 -0.001545541 0.000036321 0.000080170 8 1 -0.000661602 -0.000004052 -0.000187960 9 6 -0.008017579 0.000005616 -0.000999180 10 8 -0.001229547 0.000005249 -0.000715816 11 1 0.000462464 -0.000002517 0.000657521 12 8 0.005141230 -0.000009717 0.002709830 13 1 -0.000054453 0.000000354 0.001013765 14 1 0.001214914 0.000000485 0.000369424 15 1 0.000940285 0.000004784 -0.000330550 16 1 0.001061127 0.000021016 -0.000415124 17 1 -0.000587698 -0.000981316 -0.000236855 18 1 -0.000628419 0.000953376 -0.000247456 ------------------------------------------------------------------- Cartesian Forces: Max 0.008017579 RMS 0.001644731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005799194 RMS 0.000906323 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-03 DEPred=-1.05D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 8.4853D-01 2.7219D-01 Trust test= 1.20D+00 RLast= 9.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00651 0.01504 0.02083 0.02088 0.02103 Eigenvalues --- 0.02117 0.02126 0.02133 0.02142 0.02243 Eigenvalues --- 0.02267 0.02485 0.02586 0.07131 0.07186 Eigenvalues --- 0.14997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16087 0.16370 0.21367 0.22052 Eigenvalues --- 0.23488 0.24307 0.25000 0.25206 0.27648 Eigenvalues --- 0.31521 0.32206 0.32220 0.32642 0.33356 Eigenvalues --- 0.33438 0.33497 0.34928 0.40498 0.41867 Eigenvalues --- 0.43122 0.45639 0.45966 0.46332 0.46562 Eigenvalues --- 0.53653 0.54150 0.97143 RFO step: Lambda=-1.00864082D-04 EMin= 6.50692421D-03 Quartic linear search produced a step of 0.19245. Iteration 1 RMS(Cart)= 0.00387328 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84139 -0.00004 0.00025 -0.00055 -0.00029 2.84109 R2 2.05358 0.00115 -0.00129 0.00443 0.00314 2.05672 R3 2.05718 0.00114 -0.00127 0.00445 0.00318 2.06036 R4 2.05706 0.00114 -0.00128 0.00445 0.00317 2.06023 R5 2.62973 0.00019 -0.00029 0.00049 0.00019 2.62992 R6 2.62363 0.00127 0.00003 0.00295 0.00298 2.62661 R7 2.62437 0.00019 0.00085 -0.00055 0.00030 2.62467 R8 2.04402 0.00098 -0.00091 0.00355 0.00264 2.04666 R9 2.61355 0.00078 -0.00057 0.00198 0.00141 2.61496 R10 2.03999 0.00123 -0.00113 0.00455 0.00342 2.04341 R11 2.63199 -0.00016 -0.00120 0.00042 -0.00078 2.63122 R12 2.03824 0.00102 -0.00119 0.00384 0.00265 2.04089 R13 2.62275 0.00066 -0.00167 0.00282 0.00115 2.62390 R14 2.79296 0.00401 0.00826 0.00563 0.01389 2.80685 R15 2.04487 0.00067 0.00005 0.00163 0.00168 2.04654 R16 2.54608 -0.00014 0.00020 -0.00076 -0.00056 2.54552 R17 2.27828 -0.00580 -0.00411 -0.00373 -0.00785 2.27044 R18 1.82615 -0.00020 0.00106 -0.00142 -0.00036 1.82579 A1 1.94012 0.00011 -0.00102 0.00152 0.00050 1.94062 A2 1.93688 -0.00024 0.00048 -0.00209 -0.00161 1.93527 A3 1.93695 -0.00022 0.00044 -0.00191 -0.00147 1.93548 A4 1.88664 0.00011 0.00068 0.00058 0.00126 1.88791 A5 1.88688 0.00010 0.00071 0.00059 0.00130 1.88818 A6 1.87397 0.00017 -0.00129 0.00143 0.00013 1.87410 A7 2.11977 -0.00037 0.00017 -0.00192 -0.00175 2.11802 A8 2.09971 0.00060 0.00120 0.00182 0.00302 2.10273 A9 2.06370 -0.00023 -0.00137 0.00010 -0.00127 2.06244 A10 2.11437 0.00034 0.00092 0.00106 0.00198 2.11634 A11 2.07954 0.00002 -0.00156 0.00155 -0.00001 2.07953 A12 2.08928 -0.00036 0.00065 -0.00262 -0.00197 2.08731 A13 2.09649 0.00022 0.00053 0.00036 0.00088 2.09737 A14 2.09541 -0.00040 0.00015 -0.00263 -0.00248 2.09293 A15 2.09129 0.00018 -0.00068 0.00227 0.00160 2.09288 A16 2.08297 -0.00064 -0.00267 -0.00123 -0.00390 2.07907 A17 2.10978 0.00036 0.00485 -0.00104 0.00381 2.11359 A18 2.09043 0.00028 -0.00218 0.00227 0.00009 2.09053 A19 2.09647 0.00091 0.00328 0.00189 0.00517 2.10164 A20 2.12516 0.00026 0.00317 -0.00124 0.00192 2.12708 A21 2.06156 -0.00117 -0.00645 -0.00065 -0.00710 2.05446 A22 2.11237 -0.00060 -0.00068 -0.00218 -0.00286 2.10950 A23 2.10331 0.00045 0.00422 -0.00009 0.00413 2.10744 A24 2.06750 0.00014 -0.00353 0.00227 -0.00126 2.06624 A25 1.97530 0.00045 -0.00363 0.00222 -0.00141 1.97389 A26 2.18067 -0.00027 -0.00172 0.00194 0.00022 2.18089 A27 2.12722 -0.00019 0.00535 -0.00416 0.00119 2.12841 A28 1.84995 0.00138 0.00426 0.00540 0.00966 1.85961 D1 -0.01252 0.00000 -0.00026 -0.00110 -0.00136 -0.01388 D2 3.12989 -0.00001 -0.00010 -0.00158 -0.00168 3.12821 D3 2.08778 0.00004 0.00024 -0.00075 -0.00051 2.08727 D4 -1.05299 0.00003 0.00040 -0.00122 -0.00083 -1.05382 D5 -2.11317 -0.00006 -0.00077 -0.00158 -0.00235 -2.11552 D6 1.02924 -0.00006 -0.00062 -0.00205 -0.00267 1.02657 D7 -3.14077 0.00000 0.00012 -0.00015 -0.00003 -3.14080 D8 0.00085 0.00000 0.00015 -0.00018 -0.00003 0.00082 D9 0.00002 0.00000 -0.00003 0.00032 0.00028 0.00030 D10 -3.14155 0.00000 0.00000 0.00028 0.00029 -3.14126 D11 3.14095 0.00000 -0.00006 0.00002 -0.00004 3.14091 D12 -0.00109 0.00000 -0.00021 0.00039 0.00017 -0.00091 D13 0.00015 -0.00001 0.00009 -0.00044 -0.00035 -0.00020 D14 3.14130 0.00000 -0.00006 -0.00007 -0.00013 3.14117 D15 -0.00014 0.00000 -0.00003 0.00001 -0.00002 -0.00016 D16 -3.14153 0.00000 -0.00001 -0.00009 -0.00009 3.14157 D17 3.14143 0.00000 -0.00007 0.00004 -0.00002 3.14140 D18 0.00004 0.00000 -0.00004 -0.00005 -0.00010 -0.00006 D19 0.00009 0.00000 0.00003 -0.00022 -0.00018 -0.00009 D20 -3.14138 0.00000 -0.00005 0.00000 -0.00005 -3.14143 D21 3.14148 0.00000 0.00001 -0.00012 -0.00011 3.14137 D22 0.00001 0.00000 -0.00007 0.00009 0.00002 0.00003 D23 0.00008 0.00000 0.00003 0.00009 0.00012 0.00019 D24 -3.14131 0.00000 0.00006 0.00014 0.00021 -3.14110 D25 3.14155 0.00000 0.00011 -0.00012 -0.00001 3.14153 D26 0.00016 0.00000 0.00014 -0.00007 0.00008 0.00024 D27 -0.00020 0.00000 -0.00009 0.00024 0.00015 -0.00005 D28 -3.14136 0.00000 0.00006 -0.00012 -0.00006 -3.14142 D29 3.14119 0.00000 -0.00012 0.00019 0.00007 3.14126 D30 0.00003 0.00000 0.00003 -0.00017 -0.00014 -0.00011 D31 -0.00097 0.00000 0.00003 0.00011 0.00014 -0.00082 D32 3.14061 0.00000 0.00001 0.00009 0.00011 3.14072 D33 3.14083 0.00000 0.00007 0.00016 0.00023 3.14106 D34 -0.00077 0.00000 0.00005 0.00014 0.00019 -0.00058 D35 3.14143 0.00000 0.00002 -0.00001 0.00000 3.14143 D36 -0.00015 0.00000 0.00004 0.00000 0.00004 -0.00011 Item Value Threshold Converged? Maximum Force 0.005799 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.013824 0.001800 NO RMS Displacement 0.003868 0.001200 NO Predicted change in Energy=-8.476118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024874 -0.000136 -0.003455 2 6 0 0.012130 0.000370 1.499932 3 6 0 1.194419 0.000164 2.234101 4 6 0 1.180319 -0.000306 3.622946 5 6 0 -0.022998 -0.000392 4.306220 6 6 0 -1.212868 0.000112 3.583082 7 6 0 -1.191694 0.000459 2.194735 8 1 0 -2.136497 0.001015 1.665392 9 6 0 -2.538196 0.000673 4.253663 10 8 0 -2.450270 -0.000382 5.597823 11 1 0 -3.356483 0.000239 5.932868 12 8 0 -3.596989 0.001980 3.685797 13 1 0 -0.051467 -0.000603 5.385835 14 1 0 2.112046 -0.000482 4.171721 15 1 0 2.141558 0.000405 1.708825 16 1 0 1.042867 0.013433 -0.388234 17 1 0 -0.475195 -0.885881 -0.396049 18 1 0 -0.499269 0.871050 -0.397038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503441 0.000000 3 C 2.524776 1.391693 0.000000 4 C 3.806027 2.423191 1.388917 0.000000 5 C 4.309941 2.806508 2.403285 1.383776 0.000000 6 C 3.794107 2.416636 2.759488 2.393519 1.392379 7 C 2.512384 1.389943 2.386437 2.768797 2.413343 8 H 2.730673 2.154988 3.379117 3.851401 3.382433 9 C 4.969143 3.753292 4.243943 3.771626 2.515748 10 O 6.123777 4.780807 4.959675 4.132955 2.749525 11 H 6.831801 5.567628 5.864434 5.091004 3.709193 12 O 5.169959 4.219449 5.006498 4.777723 3.627444 13 H 5.389831 3.886424 3.389050 2.150599 1.079991 14 H 4.667803 3.398250 2.143925 1.081327 2.139276 15 H 2.722546 2.139650 1.083046 2.141924 3.381089 16 H 1.088370 2.151223 2.626744 4.013558 4.813954 17 H 1.090295 2.148877 3.238885 4.435910 4.806237 18 H 1.090228 2.148979 3.248063 4.443034 4.806962 6 7 8 9 10 6 C 0.000000 7 C 1.388509 0.000000 8 H 2.128526 1.082985 0.000000 9 C 1.485320 2.460134 2.619257 0.000000 10 O 2.364391 3.628364 3.944929 1.347032 0.000000 11 H 3.180658 4.319717 4.438436 1.867973 0.966167 12 O 2.386334 2.829968 2.493005 1.201464 2.229532 13 H 2.144475 3.388693 4.264862 2.732332 2.408151 14 H 3.376618 3.850087 4.932728 4.650964 4.780009 15 H 3.842527 3.368483 4.278276 5.326942 6.017407 16 H 4.567260 3.415429 3.784955 5.862711 6.930733 17 H 4.142780 2.830394 2.792141 5.163505 6.372718 18 H 4.136316 2.820402 2.773282 5.152068 6.364287 11 12 13 14 15 11 H 0.000000 12 O 2.259906 0.000000 13 H 3.349982 3.932031 0.000000 14 H 5.745124 5.729678 2.480899 0.000000 15 H 6.933326 6.069543 4.281328 2.463073 0.000000 16 H 7.701349 6.174636 5.876873 4.683645 2.367477 17 H 7.010152 5.214918 5.864593 5.323746 3.473240 18 H 6.999264 5.198144 5.865316 5.334051 3.488073 16 17 18 16 H 0.000000 17 H 1.764465 0.000000 18 H 1.764587 1.757096 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908414 -1.391593 0.000538 2 6 0 1.787389 -0.389775 -0.000196 3 6 0 2.039392 0.978912 -0.000514 4 6 0 1.002213 1.902680 -0.000255 5 6 0 -0.312792 1.471870 0.000142 6 6 0 -0.578057 0.104993 0.000164 7 6 0 0.463513 -0.813206 0.000025 8 1 0 0.219689 -1.868386 -0.000122 9 6 0 -1.965741 -0.424639 -0.000042 10 8 0 -2.901227 0.544568 0.000774 11 1 0 -3.758710 0.099369 0.000415 12 8 0 -2.257734 -1.590081 -0.000894 13 1 0 -1.130819 2.177003 0.000196 14 1 0 1.222861 2.961256 -0.000487 15 1 0 3.065168 1.326436 -0.001002 16 1 0 3.877884 -0.897140 -0.013324 17 1 0 2.862655 -2.025383 0.886518 18 1 0 2.846985 -2.044496 -0.870405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6499070 0.9508348 0.7027792 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1338277614 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.89D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000005 0.000175 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -460.124616479 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023355 0.000001301 0.000096035 2 6 -0.000126772 0.000018250 -0.000023035 3 6 -0.000083517 -0.000014782 0.000063798 4 6 0.000123383 -0.000005275 -0.000046217 5 6 -0.000652487 0.000003031 0.000052605 6 6 0.000667985 -0.000003788 -0.000300267 7 6 -0.000216118 0.000004611 0.000190319 8 1 0.000070811 0.000001482 -0.000106781 9 6 -0.000392211 0.000001147 0.000574310 10 8 0.000182114 0.000001129 0.000272783 11 1 0.000237199 -0.000001762 -0.000166569 12 8 -0.000045943 -0.000003943 -0.000479481 13 1 0.000155639 0.000000629 0.000011351 14 1 0.000071196 0.000002531 -0.000080840 15 1 0.000068157 0.000002432 0.000047367 16 1 -0.000045908 0.000008789 -0.000031863 17 1 -0.000008657 -0.000054267 -0.000037253 18 1 -0.000028227 0.000038486 -0.000036261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667985 RMS 0.000196306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577584 RMS 0.000115335 Search for a local minimum. Step number 4 out of a maximum of 92 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= -8.56D-05 DEPred=-8.48D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 8.4853D-01 7.4633D-02 Trust test= 1.01D+00 RLast= 2.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00650 0.01503 0.02083 0.02088 0.02103 Eigenvalues --- 0.02117 0.02126 0.02133 0.02142 0.02242 Eigenvalues --- 0.02267 0.02485 0.02586 0.07132 0.07211 Eigenvalues --- 0.15300 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16083 0.16427 0.19645 0.22037 Eigenvalues --- 0.23483 0.24233 0.25006 0.25596 0.27815 Eigenvalues --- 0.31533 0.32206 0.32218 0.32547 0.33358 Eigenvalues --- 0.33439 0.33527 0.34184 0.39862 0.41888 Eigenvalues --- 0.43769 0.45630 0.46087 0.46318 0.46596 Eigenvalues --- 0.53692 0.54277 0.98826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.06710891D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00409 -0.00409 Iteration 1 RMS(Cart)= 0.00087225 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84109 0.00000 0.00000 -0.00002 -0.00002 2.84107 R2 2.05672 -0.00002 0.00001 -0.00001 0.00000 2.05672 R3 2.06036 0.00005 0.00001 0.00021 0.00023 2.06059 R4 2.06023 0.00005 0.00001 0.00020 0.00021 2.06045 R5 2.62992 0.00006 0.00000 0.00013 0.00013 2.63005 R6 2.62661 -0.00007 0.00001 -0.00010 -0.00009 2.62653 R7 2.62467 -0.00010 0.00000 -0.00020 -0.00020 2.62447 R8 2.04666 0.00003 0.00001 0.00014 0.00015 2.04681 R9 2.61496 0.00011 0.00001 0.00027 0.00028 2.61523 R10 2.04341 0.00002 0.00001 0.00012 0.00013 2.04354 R11 2.63122 -0.00030 0.00000 -0.00070 -0.00070 2.63051 R12 2.04089 0.00001 0.00001 0.00007 0.00008 2.04096 R13 2.62390 -0.00009 0.00000 -0.00021 -0.00021 2.62370 R14 2.80685 0.00013 0.00006 0.00069 0.00075 2.80760 R15 2.04654 -0.00001 0.00001 -0.00001 0.00000 2.04655 R16 2.54552 0.00011 0.00000 0.00018 0.00018 2.54570 R17 2.27044 0.00028 -0.00003 0.00008 0.00004 2.27048 R18 1.82579 -0.00027 0.00000 -0.00051 -0.00051 1.82528 A1 1.94062 0.00003 0.00000 0.00014 0.00014 1.94076 A2 1.93527 0.00002 -0.00001 0.00011 0.00010 1.93537 A3 1.93548 0.00002 -0.00001 0.00013 0.00012 1.93560 A4 1.88791 -0.00003 0.00001 -0.00024 -0.00023 1.88768 A5 1.88818 -0.00003 0.00001 -0.00021 -0.00020 1.88798 A6 1.87410 0.00000 0.00000 0.00005 0.00005 1.87415 A7 2.11802 0.00001 -0.00001 -0.00002 -0.00003 2.11799 A8 2.10273 0.00003 0.00001 0.00016 0.00018 2.10291 A9 2.06244 -0.00003 -0.00001 -0.00014 -0.00015 2.06229 A10 2.11634 0.00005 0.00001 0.00033 0.00033 2.11668 A11 2.07953 0.00007 0.00000 0.00043 0.00043 2.07996 A12 2.08731 -0.00011 -0.00001 -0.00075 -0.00076 2.08655 A13 2.09737 -0.00004 0.00000 -0.00013 -0.00012 2.09725 A14 2.09293 -0.00007 -0.00001 -0.00055 -0.00057 2.09236 A15 2.09288 0.00011 0.00001 0.00068 0.00069 2.09357 A16 2.07907 -0.00009 -0.00002 -0.00053 -0.00054 2.07853 A17 2.11359 -0.00010 0.00002 -0.00056 -0.00055 2.11304 A18 2.09053 0.00019 0.00000 0.00109 0.00109 2.09162 A19 2.10164 0.00022 0.00002 0.00100 0.00102 2.10266 A20 2.12708 -0.00018 0.00001 -0.00065 -0.00064 2.12644 A21 2.05446 -0.00004 -0.00003 -0.00035 -0.00038 2.05409 A22 2.10950 -0.00010 -0.00001 -0.00053 -0.00054 2.10897 A23 2.10744 -0.00009 0.00002 -0.00052 -0.00051 2.10694 A24 2.06624 0.00019 -0.00001 0.00105 0.00104 2.06728 A25 1.97389 -0.00022 -0.00001 -0.00099 -0.00100 1.97289 A26 2.18089 -0.00036 0.00000 -0.00142 -0.00142 2.17946 A27 2.12841 0.00058 0.00000 0.00242 0.00242 2.13083 A28 1.85961 -0.00017 0.00004 -0.00085 -0.00081 1.85880 D1 -0.01388 -0.00001 -0.00001 -0.00168 -0.00169 -0.01557 D2 3.12821 -0.00001 -0.00001 -0.00144 -0.00144 3.12677 D3 2.08727 -0.00002 0.00000 -0.00181 -0.00182 2.08546 D4 -1.05382 -0.00002 0.00000 -0.00157 -0.00157 -1.05539 D5 -2.11552 0.00000 -0.00001 -0.00160 -0.00161 -2.11713 D6 1.02657 0.00000 -0.00001 -0.00135 -0.00136 1.02520 D7 -3.14080 0.00000 0.00000 0.00017 0.00017 -3.14064 D8 0.00082 0.00000 0.00000 0.00016 0.00016 0.00098 D9 0.00030 0.00000 0.00000 -0.00007 -0.00007 0.00023 D10 -3.14126 0.00000 0.00000 -0.00008 -0.00008 -3.14134 D11 3.14091 0.00000 0.00000 -0.00011 -0.00011 3.14080 D12 -0.00091 0.00000 0.00000 -0.00021 -0.00021 -0.00112 D13 -0.00020 0.00000 0.00000 0.00013 0.00013 -0.00007 D14 3.14117 0.00000 0.00000 0.00003 0.00003 3.14119 D15 -0.00016 0.00000 0.00000 -0.00004 -0.00004 -0.00020 D16 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D17 3.14140 0.00000 0.00000 -0.00004 -0.00004 3.14136 D18 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D19 -0.00009 0.00000 0.00000 0.00011 0.00010 0.00001 D20 -3.14143 0.00000 0.00000 0.00005 0.00005 -3.14137 D21 3.14137 0.00000 0.00000 0.00003 0.00003 3.14140 D22 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D23 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00015 D24 -3.14110 0.00000 0.00000 -0.00002 -0.00002 -3.14112 D25 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D26 0.00024 0.00000 0.00000 0.00003 0.00003 0.00027 D27 -0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00012 D28 -3.14142 0.00000 0.00000 0.00003 0.00003 -3.14139 D29 3.14126 0.00000 0.00000 -0.00010 -0.00010 3.14116 D30 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D31 -0.00082 0.00000 0.00000 0.00008 0.00008 -0.00074 D32 3.14072 0.00000 0.00000 0.00009 0.00009 3.14081 D33 3.14106 0.00000 0.00000 0.00011 0.00011 3.14117 D34 -0.00058 0.00000 0.00000 0.00012 0.00012 -0.00047 D35 3.14143 0.00000 0.00000 0.00001 0.00001 3.14145 D36 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.002938 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-2.103206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024799 -0.000091 -0.003384 2 6 0 0.011642 0.000473 1.499989 3 6 0 1.193809 0.000046 2.234486 4 6 0 1.179831 -0.000566 3.623227 5 6 0 -0.023637 -0.000522 4.306531 6 6 0 -1.212772 0.000128 3.582898 7 6 0 -1.192211 0.000548 2.194650 8 1 0 -2.136694 0.001248 1.664738 9 6 0 -2.538411 0.000813 4.253743 10 8 0 -2.449051 -0.000191 5.597903 11 1 0 -3.354929 0.000495 5.933079 12 8 0 -3.596451 0.002164 3.684427 13 1 0 -0.051554 -0.000790 5.386203 14 1 0 2.111975 -0.000883 4.171429 15 1 0 2.141373 0.000221 1.709808 16 1 0 1.042822 0.014961 -0.388028 17 1 0 -0.473772 -0.886724 -0.396214 18 1 0 -0.500481 0.870390 -0.397322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503431 0.000000 3 C 2.524806 1.391762 0.000000 4 C 3.806101 2.423387 1.388811 0.000000 5 C 4.310187 2.806764 2.403237 1.383922 0.000000 6 C 3.793811 2.416133 2.758595 2.392943 1.392009 7 C 2.512463 1.389898 2.386352 2.769010 2.413630 8 H 2.730327 2.154644 3.378885 3.851626 3.382911 9 C 4.969223 3.753123 4.243450 3.771323 2.515328 10 O 6.123263 4.779949 4.958125 4.131360 2.747776 11 H 6.831117 5.566515 5.862645 5.089152 3.707177 12 O 5.168502 4.217832 5.004890 4.776675 3.626572 13 H 5.390127 3.886727 3.388842 2.150440 1.080032 14 H 4.667480 3.398234 2.143544 1.081397 2.139881 15 H 2.723034 2.140042 1.083128 2.141433 3.380864 16 H 1.088369 2.151313 2.626899 4.013624 4.814193 17 H 1.090416 2.149031 3.238483 4.435717 4.806640 18 H 1.090341 2.149143 3.248773 4.443740 4.807504 6 7 8 9 10 6 C 0.000000 7 C 1.388400 0.000000 8 H 2.129078 1.082985 0.000000 9 C 1.485716 2.460105 2.619986 0.000000 10 O 2.364028 3.627916 3.945549 1.347127 0.000000 11 H 3.179966 4.318935 4.438788 1.867316 0.965897 12 O 2.385841 2.828393 2.491994 1.201488 2.231126 13 H 2.144839 3.389263 4.265808 2.732567 2.406826 14 H 3.376435 3.850364 4.933021 4.651115 4.778890 15 H 3.841713 3.368658 4.278305 5.326536 6.015752 16 H 4.566856 3.415524 3.784621 5.862718 6.929991 17 H 4.143183 2.831252 2.793085 5.164548 6.373155 18 H 4.136044 2.820183 2.772127 5.151866 6.363769 11 12 13 14 15 11 H 0.000000 12 O 2.261587 0.000000 13 H 3.348337 3.932219 0.000000 14 H 5.743731 5.729163 2.481236 0.000000 15 H 6.931475 6.068093 4.280748 2.461797 0.000000 16 H 7.700442 6.173160 5.877043 4.683160 2.368111 17 H 7.010576 5.214679 5.865108 5.322985 3.472893 18 H 6.998468 5.196106 5.865973 5.334560 3.489496 16 17 18 16 H 0.000000 17 H 1.764415 0.000000 18 H 1.764548 1.757317 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908679 -1.390716 0.000537 2 6 0 1.787105 -0.389529 -0.000305 3 6 0 2.038398 0.979359 -0.000542 4 6 0 1.001118 1.902856 -0.000186 5 6 0 -0.313890 1.471585 0.000175 6 6 0 -0.577910 0.104844 0.000190 7 6 0 0.463432 -0.813449 0.000022 8 1 0 0.220542 -1.868845 -0.000159 9 6 0 -1.965848 -0.425231 -0.000034 10 8 0 -2.900644 0.544773 0.000676 11 1 0 -3.757872 0.099670 0.000328 12 8 0 -2.255934 -1.591174 -0.000809 13 1 0 -1.131785 2.176934 0.000252 14 1 0 1.222173 2.961417 -0.000385 15 1 0 3.063919 1.327888 -0.001037 16 1 0 3.877929 -0.895879 -0.014894 17 1 0 2.864316 -2.023487 0.887464 18 1 0 2.846897 -2.044799 -0.869637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6492925 0.9512744 0.7029768 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1581050939 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.89D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000005 -0.000148 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -460.124617948 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026559 0.000005561 0.000013897 2 6 -0.000047946 0.000001090 -0.000020403 3 6 0.000035137 -0.000014133 -0.000009841 4 6 0.000103478 0.000001383 -0.000015317 5 6 -0.000170393 -0.000003587 0.000016144 6 6 0.000086912 -0.000001671 -0.000070313 7 6 -0.000008018 0.000015655 0.000031929 8 1 0.000044002 0.000000366 -0.000007664 9 6 0.000221174 -0.000001371 0.000064846 10 8 -0.000128601 0.000001523 -0.000086360 11 1 -0.000022687 -0.000001551 0.000073409 12 8 -0.000097371 -0.000003531 0.000102272 13 1 0.000060895 0.000001438 -0.000040223 14 1 -0.000003028 0.000001879 -0.000047347 15 1 -0.000011227 0.000003706 0.000006315 16 1 -0.000034661 0.000009767 -0.000013080 17 1 0.000009274 0.000010183 0.000001022 18 1 -0.000010381 -0.000026707 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221174 RMS 0.000056842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222920 RMS 0.000041013 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.47D-06 DEPred=-2.10D-06 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-03 DXNew= 8.4853D-01 1.7357D-02 Trust test= 6.99D-01 RLast= 5.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00619 0.01503 0.02083 0.02088 0.02103 Eigenvalues --- 0.02117 0.02126 0.02133 0.02142 0.02242 Eigenvalues --- 0.02267 0.02484 0.02585 0.07130 0.07204 Eigenvalues --- 0.14348 0.15382 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16046 0.16468 0.21301 0.22038 Eigenvalues --- 0.23460 0.24043 0.24950 0.27326 0.30074 Eigenvalues --- 0.31557 0.32205 0.32229 0.32529 0.33357 Eigenvalues --- 0.33441 0.33543 0.34368 0.39705 0.41902 Eigenvalues --- 0.44479 0.45262 0.45809 0.46224 0.47564 Eigenvalues --- 0.54262 0.55203 0.98588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.36066979D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88471 0.11902 -0.00374 Iteration 1 RMS(Cart)= 0.00062444 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84107 -0.00001 0.00000 -0.00004 -0.00004 2.84103 R2 2.05672 -0.00002 0.00001 -0.00006 -0.00005 2.05667 R3 2.06059 -0.00002 -0.00001 -0.00003 -0.00004 2.06055 R4 2.06045 -0.00002 -0.00001 -0.00004 -0.00005 2.06039 R5 2.63005 0.00001 -0.00001 0.00005 0.00004 2.63009 R6 2.62653 -0.00001 0.00002 -0.00005 -0.00003 2.62650 R7 2.62447 -0.00003 0.00002 -0.00010 -0.00008 2.62440 R8 2.04681 -0.00002 -0.00001 -0.00002 -0.00003 2.04678 R9 2.61523 0.00009 -0.00003 0.00022 0.00019 2.61543 R10 2.04354 -0.00003 0.00000 -0.00006 -0.00006 2.04348 R11 2.63051 -0.00004 0.00008 -0.00023 -0.00015 2.63036 R12 2.04096 -0.00004 0.00000 -0.00010 -0.00010 2.04087 R13 2.62370 0.00000 0.00003 -0.00005 -0.00002 2.62368 R14 2.80760 0.00011 -0.00003 0.00022 0.00018 2.80778 R15 2.04655 -0.00004 0.00001 -0.00010 -0.00009 2.04645 R16 2.54570 -0.00005 -0.00002 -0.00004 -0.00006 2.54564 R17 2.27048 0.00005 -0.00003 0.00011 0.00007 2.27056 R18 1.82528 0.00006 0.00006 -0.00001 0.00005 1.82533 A1 1.94076 0.00001 -0.00001 0.00008 0.00006 1.94082 A2 1.93537 0.00001 -0.00002 0.00006 0.00004 1.93541 A3 1.93560 0.00001 -0.00002 0.00010 0.00008 1.93568 A4 1.88768 -0.00001 0.00003 -0.00014 -0.00011 1.88757 A5 1.88798 -0.00001 0.00003 -0.00011 -0.00008 1.88790 A6 1.87415 0.00000 -0.00001 0.00000 0.00000 1.87414 A7 2.11799 -0.00001 0.00000 -0.00002 -0.00002 2.11797 A8 2.10291 0.00000 -0.00001 0.00001 0.00000 2.10291 A9 2.06229 0.00001 0.00001 0.00001 0.00002 2.06231 A10 2.11668 -0.00002 -0.00003 -0.00001 -0.00004 2.11664 A11 2.07996 0.00002 -0.00005 0.00021 0.00016 2.08012 A12 2.08655 -0.00001 0.00008 -0.00020 -0.00012 2.08643 A13 2.09725 -0.00001 0.00002 -0.00005 -0.00003 2.09722 A14 2.09236 -0.00002 0.00006 -0.00022 -0.00017 2.09220 A15 2.09357 0.00003 -0.00007 0.00027 0.00020 2.09377 A16 2.07853 0.00002 0.00005 0.00000 0.00004 2.07857 A17 2.11304 -0.00006 0.00008 -0.00044 -0.00037 2.11267 A18 2.09162 0.00004 -0.00013 0.00045 0.00032 2.09194 A19 2.10266 -0.00003 -0.00010 0.00006 -0.00003 2.10263 A20 2.12644 -0.00001 0.00008 -0.00019 -0.00011 2.12633 A21 2.05409 0.00004 0.00002 0.00012 0.00014 2.05423 A22 2.10897 0.00002 0.00005 -0.00002 0.00003 2.10900 A23 2.10694 -0.00005 0.00007 -0.00039 -0.00032 2.10662 A24 2.06728 0.00003 -0.00013 0.00041 0.00029 2.06757 A25 1.97289 0.00016 0.00011 0.00040 0.00051 1.97340 A26 2.17946 0.00006 0.00016 -0.00012 0.00004 2.17951 A27 2.13083 -0.00022 -0.00027 -0.00028 -0.00055 2.13028 A28 1.85880 0.00007 0.00013 0.00019 0.00032 1.85911 D1 -0.01557 -0.00001 0.00019 -0.00182 -0.00163 -0.01720 D2 3.12677 -0.00001 0.00016 -0.00173 -0.00157 3.12520 D3 2.08546 -0.00001 0.00021 -0.00190 -0.00170 2.08376 D4 -1.05539 -0.00001 0.00018 -0.00182 -0.00164 -1.05703 D5 -2.11713 -0.00001 0.00018 -0.00180 -0.00162 -2.11876 D6 1.02520 -0.00001 0.00015 -0.00171 -0.00157 1.02364 D7 -3.14064 0.00000 -0.00002 0.00010 0.00008 -3.14055 D8 0.00098 0.00000 -0.00002 0.00011 0.00009 0.00107 D9 0.00023 0.00000 0.00001 0.00002 0.00003 0.00026 D10 -3.14134 0.00000 0.00001 0.00003 0.00004 -3.14130 D11 3.14080 0.00000 0.00001 -0.00009 -0.00008 3.14073 D12 -0.00112 0.00000 0.00002 -0.00012 -0.00009 -0.00122 D13 -0.00007 0.00000 -0.00002 -0.00001 -0.00002 -0.00009 D14 3.14119 0.00000 0.00000 -0.00004 -0.00004 3.14115 D15 -0.00020 0.00000 0.00000 -0.00002 -0.00001 -0.00021 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14135 D18 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 D19 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 D20 -3.14137 0.00000 -0.00001 0.00003 0.00003 -3.14135 D21 3.14140 0.00000 0.00000 -0.00002 -0.00003 3.14137 D22 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 D23 0.00015 0.00000 0.00001 0.00002 0.00002 0.00017 D24 -3.14112 0.00000 0.00000 0.00004 0.00004 -3.14107 D25 3.14153 0.00000 0.00000 -0.00002 -0.00002 3.14152 D26 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D27 -0.00012 0.00000 0.00001 -0.00001 0.00000 -0.00012 D28 -3.14139 0.00000 0.00000 0.00002 0.00001 -3.14137 D29 3.14116 0.00000 0.00001 -0.00003 -0.00002 3.14114 D30 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D31 -0.00074 0.00000 -0.00001 0.00009 0.00008 -0.00066 D32 3.14081 0.00000 -0.00001 0.00007 0.00006 3.14086 D33 3.14117 0.00000 -0.00001 0.00011 0.00010 3.14127 D34 -0.00047 0.00000 -0.00001 0.00009 0.00008 -0.00039 D35 3.14145 0.00000 0.00000 -0.00001 -0.00001 3.14144 D36 -0.00010 0.00000 0.00000 0.00002 0.00001 -0.00009 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002932 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-2.481995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024800 -0.000065 -0.003373 2 6 0 0.011669 0.000497 1.499980 3 6 0 1.193882 -0.000082 2.234439 4 6 0 1.179908 -0.000796 3.623140 5 6 0 -0.023667 -0.000691 4.306462 6 6 0 -1.212746 0.000143 3.582889 7 6 0 -1.192159 0.000657 2.194652 8 1 0 -2.136438 0.001512 1.664475 9 6 0 -2.538389 0.000956 4.253941 10 8 0 -2.449550 -0.000026 5.598104 11 1 0 -3.355476 0.000753 5.933225 12 8 0 -3.596557 0.002411 3.684780 13 1 0 -0.051217 -0.001015 5.386089 14 1 0 2.112115 -0.001234 4.171168 15 1 0 2.141495 0.000060 1.709882 16 1 0 1.042744 0.016512 -0.388089 17 1 0 -0.472369 -0.887451 -0.396219 18 1 0 -0.501759 0.869576 -0.397379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503410 0.000000 3 C 2.524788 1.391783 0.000000 4 C 3.806031 2.423343 1.388771 0.000000 5 C 4.310107 2.806704 2.403269 1.384024 0.000000 6 C 3.793784 2.416133 2.758655 2.392993 1.391929 7 C 2.512430 1.389882 2.386373 2.768985 2.413527 8 H 2.729958 2.154396 3.378742 3.851561 3.382883 9 C 4.969372 3.753278 4.243611 3.771425 2.515271 10 O 6.123639 4.780399 4.958713 4.132003 2.748317 11 H 6.831505 5.566986 5.863248 5.089814 3.707737 12 O 5.168820 4.218133 5.005177 4.776864 3.626574 13 H 5.389998 3.886618 3.388683 2.150269 1.079979 14 H 4.667298 3.398105 2.143378 1.081362 2.140063 15 H 2.723167 2.140144 1.083111 2.141310 3.380851 16 H 1.088343 2.151320 2.626933 4.013611 4.814181 17 H 1.090394 2.149027 3.237929 4.435248 4.806546 18 H 1.090313 2.149158 3.249304 4.444112 4.807500 6 7 8 9 10 6 C 0.000000 7 C 1.388389 0.000000 8 H 2.129206 1.082937 0.000000 9 C 1.485813 2.460285 2.620476 0.000000 10 O 2.364482 3.628294 3.946071 1.347096 0.000000 11 H 3.180468 4.319360 4.439401 1.867519 0.965924 12 O 2.385989 2.828712 2.492705 1.201526 2.230793 13 H 2.144920 3.389251 4.265978 2.732726 2.407687 14 H 3.376503 3.850304 4.932922 4.651241 4.779638 15 H 3.841756 3.368716 4.278174 5.326683 6.016308 16 H 4.566856 3.415493 3.784236 5.862866 6.930433 17 H 4.143583 2.831863 2.793894 5.165432 6.374063 18 H 4.135693 2.819628 2.770732 5.151421 6.363640 11 12 13 14 15 11 H 0.000000 12 O 2.261334 0.000000 13 H 3.349252 3.932417 0.000000 14 H 5.744510 5.729356 2.481136 0.000000 15 H 6.932050 6.068399 4.280478 2.461462 0.000000 16 H 7.700884 6.173457 5.876921 4.683022 2.368334 17 H 7.011639 5.216029 5.865001 5.322214 3.472121 18 H 6.998222 5.195553 5.865955 5.335004 3.490473 16 17 18 16 H 0.000000 17 H 1.764308 0.000000 18 H 1.764453 1.757273 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908681 -1.390833 0.000544 2 6 0 1.787181 -0.389594 -0.000346 3 6 0 2.038590 0.979293 -0.000578 4 6 0 1.001380 1.902808 -0.000165 5 6 0 -0.313731 1.471523 0.000237 6 6 0 -0.577814 0.104876 0.000215 7 6 0 0.463500 -0.813433 -0.000001 8 1 0 0.220899 -1.868846 -0.000221 9 6 0 -1.965930 -0.425006 -0.000021 10 8 0 -2.901038 0.544654 0.000613 11 1 0 -3.758277 0.099514 0.000255 12 8 0 -2.256264 -1.590926 -0.000770 13 1 0 -1.131317 2.177149 0.000335 14 1 0 1.222650 2.961290 -0.000360 15 1 0 3.064068 1.327896 -0.001122 16 1 0 3.877951 -0.896146 -0.016505 17 1 0 2.865287 -2.022485 0.888289 18 1 0 2.846024 -2.045993 -0.868721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6495289 0.9511200 0.7029089 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1475489266 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.89D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000005 0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -460.124618332 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022559 0.000005915 0.000002617 2 6 -0.000023718 0.000004302 -0.000009836 3 6 0.000020931 -0.000015406 -0.000006814 4 6 0.000023111 -0.000000125 -0.000014123 5 6 -0.000017254 -0.000001384 -0.000006215 6 6 0.000003317 -0.000003380 0.000017275 7 6 0.000008426 0.000014779 -0.000004280 8 1 -0.000002495 0.000000670 0.000007098 9 6 0.000047804 0.000001718 0.000056430 10 8 0.000021467 0.000000103 -0.000039029 11 1 0.000001739 -0.000001656 0.000014229 12 8 -0.000032995 -0.000004426 0.000020885 13 1 0.000022975 0.000001085 -0.000002190 14 1 0.000002406 0.000002218 -0.000013241 15 1 -0.000010554 0.000004046 -0.000014850 16 1 -0.000013395 0.000010786 -0.000010242 17 1 -0.000003654 -0.000004519 0.000000730 18 1 -0.000025553 -0.000014727 0.000001556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056430 RMS 0.000016828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050727 RMS 0.000009588 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.84D-07 DEPred=-2.48D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 4.16D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00342 0.01502 0.02082 0.02088 0.02099 Eigenvalues --- 0.02117 0.02126 0.02133 0.02142 0.02242 Eigenvalues --- 0.02267 0.02485 0.02581 0.07125 0.07212 Eigenvalues --- 0.14826 0.15816 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.16098 0.16697 0.21350 0.22056 Eigenvalues --- 0.23463 0.24456 0.24991 0.27554 0.31288 Eigenvalues --- 0.31560 0.32203 0.32235 0.32578 0.33358 Eigenvalues --- 0.33520 0.33588 0.34628 0.40852 0.41918 Eigenvalues --- 0.45018 0.45549 0.46056 0.46371 0.48060 Eigenvalues --- 0.53906 0.55207 0.98024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.65858241D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51123 -0.47149 -0.04171 0.00197 Iteration 1 RMS(Cart)= 0.00133892 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84103 -0.00001 -0.00002 -0.00003 -0.00005 2.84098 R2 2.05667 0.00000 -0.00003 0.00003 0.00000 2.05667 R3 2.06055 0.00000 -0.00002 0.00001 -0.00001 2.06054 R4 2.06039 -0.00001 -0.00003 -0.00001 -0.00004 2.06035 R5 2.63009 0.00001 0.00002 0.00005 0.00007 2.63016 R6 2.62650 0.00000 -0.00003 -0.00001 -0.00003 2.62646 R7 2.62440 0.00000 -0.00005 0.00000 -0.00005 2.62435 R8 2.04678 0.00000 -0.00001 0.00000 -0.00002 2.04677 R9 2.61543 0.00002 0.00011 0.00007 0.00017 2.61560 R10 2.04348 0.00000 -0.00003 0.00000 -0.00003 2.04345 R11 2.63036 0.00000 -0.00010 -0.00004 -0.00015 2.63022 R12 2.04087 0.00000 -0.00005 0.00002 -0.00003 2.04083 R13 2.62368 0.00001 -0.00002 0.00002 0.00000 2.62367 R14 2.80778 0.00001 0.00010 0.00007 0.00016 2.80794 R15 2.04645 0.00000 -0.00005 0.00001 -0.00004 2.04641 R16 2.54564 -0.00005 -0.00002 -0.00013 -0.00015 2.54549 R17 2.27056 0.00003 0.00005 0.00002 0.00007 2.27063 R18 1.82533 0.00001 0.00001 0.00002 0.00003 1.82536 A1 1.94082 0.00000 0.00004 0.00002 0.00005 1.94087 A2 1.93541 0.00000 0.00003 -0.00002 0.00001 1.93541 A3 1.93568 0.00000 0.00005 0.00002 0.00007 1.93575 A4 1.88757 0.00000 -0.00007 -0.00003 -0.00010 1.88747 A5 1.88790 0.00000 -0.00005 0.00003 -0.00003 1.88787 A6 1.87414 0.00000 0.00000 -0.00001 -0.00001 1.87413 A7 2.11797 0.00000 -0.00001 -0.00002 -0.00002 2.11794 A8 2.10291 0.00000 0.00000 0.00000 0.00000 2.10290 A9 2.06231 0.00001 0.00001 0.00002 0.00003 2.06234 A10 2.11664 -0.00001 -0.00001 -0.00003 -0.00004 2.11660 A11 2.08012 0.00000 0.00010 0.00001 0.00011 2.08023 A12 2.08643 0.00001 -0.00009 0.00002 -0.00007 2.08636 A13 2.09722 0.00000 -0.00002 0.00000 -0.00002 2.09721 A14 2.09220 0.00000 -0.00010 0.00001 -0.00010 2.09210 A15 2.09377 0.00000 0.00012 -0.00001 0.00011 2.09388 A16 2.07857 0.00001 0.00001 0.00001 0.00001 2.07859 A17 2.11267 -0.00001 -0.00022 -0.00011 -0.00033 2.11235 A18 2.09194 0.00000 0.00021 0.00010 0.00031 2.09225 A19 2.10263 -0.00001 0.00001 0.00000 0.00001 2.10264 A20 2.12633 0.00000 -0.00008 -0.00001 -0.00010 2.12623 A21 2.05423 0.00001 0.00007 0.00001 0.00008 2.05431 A22 2.10900 0.00001 0.00000 0.00000 0.00000 2.10900 A23 2.10662 -0.00001 -0.00019 -0.00005 -0.00024 2.10638 A24 2.06757 0.00000 0.00019 0.00005 0.00024 2.06781 A25 1.97340 0.00000 0.00022 -0.00003 0.00020 1.97360 A26 2.17951 0.00002 -0.00004 0.00005 0.00001 2.17952 A27 2.13028 -0.00003 -0.00019 -0.00002 -0.00021 2.13007 A28 1.85911 -0.00001 0.00011 -0.00010 0.00001 1.85912 D1 -0.01720 -0.00001 -0.00090 -0.00286 -0.00376 -0.02096 D2 3.12520 -0.00001 -0.00086 -0.00274 -0.00360 3.12160 D3 2.08376 -0.00001 -0.00094 -0.00290 -0.00384 2.07992 D4 -1.05703 -0.00001 -0.00090 -0.00278 -0.00368 -1.06071 D5 -2.11876 -0.00001 -0.00089 -0.00292 -0.00381 -2.12257 D6 1.02364 -0.00001 -0.00085 -0.00280 -0.00365 1.01999 D7 -3.14055 0.00000 0.00005 0.00017 0.00022 -3.14034 D8 0.00107 0.00000 0.00005 0.00017 0.00023 0.00130 D9 0.00026 0.00000 0.00001 0.00005 0.00006 0.00032 D10 -3.14130 0.00000 0.00002 0.00005 0.00007 -3.14123 D11 3.14073 0.00000 -0.00004 -0.00014 -0.00018 3.14055 D12 -0.00122 0.00000 -0.00006 -0.00018 -0.00024 -0.00146 D13 -0.00009 0.00000 -0.00001 -0.00002 -0.00002 -0.00011 D14 3.14115 0.00000 -0.00002 -0.00007 -0.00008 3.14107 D15 -0.00021 0.00000 -0.00001 -0.00004 -0.00005 -0.00026 D16 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D17 3.14135 0.00000 -0.00001 -0.00005 -0.00006 3.14129 D18 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D19 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D20 -3.14135 0.00000 0.00002 0.00004 0.00006 -3.14129 D21 3.14137 0.00000 -0.00001 -0.00003 -0.00005 3.14133 D22 0.00003 0.00000 0.00001 0.00001 0.00002 0.00005 D23 0.00017 0.00000 0.00001 0.00003 0.00004 0.00021 D24 -3.14107 0.00000 0.00002 0.00007 0.00009 -3.14098 D25 3.14152 0.00000 -0.00001 -0.00001 -0.00002 3.14149 D26 0.00027 0.00000 0.00000 0.00003 0.00003 0.00030 D27 -0.00012 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D28 -3.14137 0.00000 0.00001 0.00003 0.00003 -3.14134 D29 3.14114 0.00000 -0.00002 -0.00006 -0.00008 3.14106 D30 -0.00012 0.00000 0.00000 -0.00001 -0.00002 -0.00013 D31 -0.00066 0.00000 0.00005 0.00006 0.00011 -0.00055 D32 3.14086 0.00000 0.00003 0.00010 0.00013 3.14100 D33 3.14127 0.00000 0.00006 0.00011 0.00016 3.14143 D34 -0.00039 0.00000 0.00004 0.00014 0.00019 -0.00020 D35 3.14144 0.00000 0.00000 0.00002 0.00002 3.14146 D36 -0.00009 0.00000 0.00001 -0.00002 -0.00001 -0.00009 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006710 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-1.482460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024788 -0.000010 -0.003344 2 6 0 0.011662 0.000566 1.499982 3 6 0 1.193928 -0.000372 2.234429 4 6 0 1.179934 -0.001330 3.623103 5 6 0 -0.023742 -0.001058 4.306433 6 6 0 -1.212742 0.000195 3.582881 7 6 0 -1.192152 0.000909 2.194646 8 1 0 -2.136285 0.002122 1.664255 9 6 0 -2.538406 0.001322 4.254080 10 8 0 -2.449726 0.000313 5.598172 11 1 0 -3.355701 0.001294 5.933201 12 8 0 -3.596663 0.003010 3.685002 13 1 0 -0.050971 -0.001511 5.386051 14 1 0 2.112171 -0.002049 4.171047 15 1 0 2.141577 -0.000311 1.709953 16 1 0 1.042648 0.020063 -0.388120 17 1 0 -0.469242 -0.889159 -0.396157 18 1 0 -0.504789 0.867726 -0.397449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503384 0.000000 3 C 2.524781 1.391821 0.000000 4 C 3.805980 2.423326 1.388745 0.000000 5 C 4.310051 2.806675 2.403315 1.384115 0.000000 6 C 3.793744 2.416119 2.758692 2.393015 1.391852 7 C 2.512390 1.389865 2.386412 2.768987 2.413469 8 H 2.729675 2.154219 3.378672 3.851546 3.382892 9 C 4.969469 3.753386 4.243738 3.771498 2.515211 10 O 6.123741 4.780543 4.958930 4.132231 2.748453 11 H 6.831564 5.567096 5.863449 5.090044 3.707874 12 O 5.169024 4.218332 5.005391 4.777000 3.626563 13 H 5.389928 3.886574 3.388584 2.150143 1.079962 14 H 4.667195 3.398048 2.143283 1.081345 2.140199 15 H 2.723267 2.140240 1.083103 2.141238 3.380875 16 H 1.088345 2.151334 2.626988 4.013629 4.814193 17 H 1.090391 2.149005 3.236674 4.434239 4.806407 18 H 1.090292 2.149170 3.250541 4.445041 4.807567 6 7 8 9 10 6 C 0.000000 7 C 1.388388 0.000000 8 H 2.129334 1.082914 0.000000 9 C 1.485899 2.460421 2.620858 0.000000 10 O 2.364641 3.628428 3.946385 1.347015 0.000000 11 H 3.180610 4.319461 4.439694 1.867463 0.965938 12 O 2.386109 2.828929 2.493216 1.201565 2.230626 13 H 2.145026 3.389302 4.266183 2.732892 2.408116 14 H 3.376535 3.850288 4.932889 4.651320 4.779916 15 H 3.841785 3.368779 4.278106 5.326803 6.016503 16 H 4.566839 3.415461 3.783936 5.862961 6.930567 17 H 4.144452 2.833210 2.796195 5.167117 6.375379 18 H 4.134832 2.818296 2.767972 5.150046 6.362598 11 12 13 14 15 11 H 0.000000 12 O 2.261076 0.000000 13 H 3.349719 3.932622 0.000000 14 H 5.744808 5.729489 2.481012 0.000000 15 H 6.932235 6.068626 4.280300 2.461270 0.000000 16 H 7.700968 6.173639 5.876863 4.682987 2.368537 17 H 7.013225 5.218485 5.864878 5.320715 3.470176 18 H 6.996823 5.193633 5.866037 5.336304 3.492546 16 17 18 16 H 0.000000 17 H 1.764245 0.000000 18 H 1.764421 1.757245 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908663 -1.390895 0.000577 2 6 0 1.787210 -0.389643 -0.000445 3 6 0 2.038697 0.979269 -0.000664 4 6 0 1.001516 1.902778 -0.000116 5 6 0 -0.313679 1.471456 0.000355 6 6 0 -0.577758 0.104886 0.000262 7 6 0 0.463534 -0.813445 -0.000047 8 1 0 0.221165 -1.868888 -0.000354 9 6 0 -1.966011 -0.424878 -0.000021 10 8 0 -2.901149 0.544639 0.000511 11 1 0 -3.758363 0.099421 0.000144 12 8 0 -2.256495 -1.590802 -0.000700 13 1 0 -1.131026 2.177332 0.000503 14 1 0 1.222894 2.961219 -0.000300 15 1 0 3.064147 1.327929 -0.001315 16 1 0 3.877929 -0.896339 -0.020184 17 1 0 2.867432 -2.019990 0.890235 18 1 0 2.843944 -2.048553 -0.866621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6496407 0.9510490 0.7028779 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1428398670 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.89D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000013 0.000015 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -460.124618650 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010545 0.000007217 -0.000018519 2 6 0.000007919 0.000007464 0.000008097 3 6 -0.000003363 -0.000018832 -0.000005192 4 6 -0.000038967 -0.000001028 -0.000012300 5 6 0.000123135 0.000000526 -0.000018535 6 6 -0.000085272 -0.000002723 0.000063177 7 6 0.000027214 0.000015757 -0.000030058 8 1 -0.000029315 0.000000998 0.000024650 9 6 -0.000018920 -0.000003915 -0.000021950 10 8 0.000067271 0.000000887 0.000017684 11 1 0.000014202 -0.000001892 0.000004302 12 8 0.000022324 -0.000001993 0.000000972 13 1 -0.000010746 0.000001039 0.000009473 14 1 0.000003437 0.000002819 0.000006073 15 1 -0.000012235 0.000004877 -0.000028156 16 1 -0.000010413 0.000012570 -0.000005519 17 1 -0.000009617 -0.000012712 0.000002090 18 1 -0.000036107 -0.000011060 0.000003708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123135 RMS 0.000028066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057252 RMS 0.000015220 Search for a local minimum. Step number 7 out of a maximum of 92 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= -3.18D-07 DEPred=-1.48D-07 R= 2.15D+00 Trust test= 2.15D+00 RLast= 9.17D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00039 0.01501 0.02082 0.02088 0.02097 Eigenvalues --- 0.02117 0.02126 0.02133 0.02142 0.02242 Eigenvalues --- 0.02267 0.02492 0.02583 0.07121 0.07228 Eigenvalues --- 0.15459 0.15994 0.16000 0.16000 0.16013 Eigenvalues --- 0.16045 0.16555 0.18818 0.21234 0.22060 Eigenvalues --- 0.23524 0.24785 0.25243 0.27689 0.30903 Eigenvalues --- 0.31636 0.32195 0.32242 0.32590 0.33361 Eigenvalues --- 0.33482 0.33563 0.34882 0.41748 0.43053 Eigenvalues --- 0.45179 0.45740 0.46233 0.46862 0.53594 Eigenvalues --- 0.54799 0.86336 1.15881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.97924045D-08. DidBck=T Rises=F RFO-DIIS coefs: -0.60626 3.97915 -2.14456 -0.23688 0.00856 Iteration 1 RMS(Cart)= 0.00207406 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84098 0.00001 -0.00001 -0.00012 -0.00013 2.84085 R2 2.05667 0.00001 -0.00015 0.00012 -0.00003 2.05664 R3 2.06054 0.00001 -0.00006 0.00001 -0.00005 2.06049 R4 2.06035 0.00000 -0.00004 -0.00006 -0.00010 2.06025 R5 2.63016 -0.00001 0.00000 0.00018 0.00018 2.63034 R6 2.62646 0.00000 -0.00007 -0.00001 -0.00008 2.62638 R7 2.62435 0.00001 -0.00015 0.00002 -0.00013 2.62421 R8 2.04677 0.00000 -0.00004 -0.00001 -0.00005 2.04672 R9 2.61560 -0.00004 0.00023 0.00024 0.00047 2.61607 R10 2.04345 0.00001 -0.00010 -0.00001 -0.00011 2.04334 R11 2.63022 0.00004 -0.00028 -0.00014 -0.00042 2.62980 R12 2.04083 0.00001 -0.00019 0.00007 -0.00012 2.04071 R13 2.62367 0.00001 -0.00010 0.00006 -0.00004 2.62363 R14 2.80794 -0.00006 0.00023 0.00026 0.00049 2.80843 R15 2.04641 0.00001 -0.00016 0.00002 -0.00014 2.04627 R16 2.54549 0.00000 0.00015 -0.00050 -0.00035 2.54514 R17 2.27063 -0.00001 0.00013 0.00006 0.00019 2.27082 R18 1.82536 0.00000 -0.00004 0.00008 0.00004 1.82540 A1 1.94087 0.00000 0.00009 0.00002 0.00011 1.94098 A2 1.93541 -0.00001 0.00013 -0.00005 0.00008 1.93550 A3 1.93575 0.00000 0.00011 0.00008 0.00019 1.93594 A4 1.88747 0.00001 -0.00016 -0.00008 -0.00024 1.88723 A5 1.88787 0.00001 -0.00020 0.00006 -0.00014 1.88773 A6 1.87413 0.00000 0.00002 -0.00004 -0.00002 1.87411 A7 2.11794 0.00000 -0.00001 -0.00006 -0.00007 2.11787 A8 2.10290 0.00000 0.00002 -0.00001 0.00001 2.10291 A9 2.06234 0.00000 -0.00001 0.00007 0.00006 2.06240 A10 2.11660 0.00000 0.00003 -0.00012 -0.00008 2.11651 A11 2.08023 -0.00002 0.00030 0.00004 0.00033 2.08056 A12 2.08636 0.00002 -0.00033 0.00008 -0.00025 2.08611 A13 2.09721 0.00001 -0.00008 0.00002 -0.00006 2.09714 A14 2.09210 0.00002 -0.00035 0.00003 -0.00032 2.09178 A15 2.09388 -0.00002 0.00043 -0.00005 0.00038 2.09426 A16 2.07859 0.00000 -0.00001 0.00002 0.00001 2.07860 A17 2.11235 0.00002 -0.00050 -0.00036 -0.00087 2.11148 A18 2.09225 -0.00003 0.00051 0.00034 0.00086 2.09311 A19 2.10264 -0.00001 0.00008 0.00001 0.00010 2.10274 A20 2.12623 0.00002 -0.00026 -0.00005 -0.00030 2.12593 A21 2.05431 -0.00001 0.00018 0.00003 0.00021 2.05452 A22 2.10900 0.00000 -0.00002 0.00000 -0.00002 2.10898 A23 2.10638 0.00003 -0.00053 -0.00015 -0.00068 2.10570 A24 2.06781 -0.00003 0.00055 0.00015 0.00070 2.06850 A25 1.97360 -0.00005 0.00068 -0.00017 0.00051 1.97411 A26 2.17952 0.00000 -0.00025 0.00025 0.00000 2.17952 A27 2.13007 0.00005 -0.00043 -0.00008 -0.00051 2.12956 A28 1.85912 -0.00002 0.00047 -0.00045 0.00002 1.85913 D1 -0.02096 -0.00001 0.00179 -0.00757 -0.00578 -0.02673 D2 3.12160 -0.00001 0.00173 -0.00728 -0.00555 3.11605 D3 2.07992 -0.00001 0.00174 -0.00769 -0.00595 2.07397 D4 -1.06071 -0.00001 0.00167 -0.00739 -0.00572 -1.06643 D5 -2.12257 -0.00002 0.00192 -0.00772 -0.00580 -2.12836 D6 1.01999 -0.00002 0.00185 -0.00742 -0.00557 1.01442 D7 -3.14034 0.00000 -0.00011 0.00043 0.00032 -3.14001 D8 0.00130 0.00000 -0.00011 0.00044 0.00033 0.00163 D9 0.00032 0.00000 -0.00004 0.00014 0.00010 0.00042 D10 -3.14123 0.00000 -0.00004 0.00015 0.00011 -3.14112 D11 3.14055 0.00000 0.00008 -0.00035 -0.00026 3.14028 D12 -0.00146 0.00000 0.00012 -0.00047 -0.00036 -0.00181 D13 -0.00011 0.00000 0.00002 -0.00006 -0.00004 -0.00016 D14 3.14107 0.00000 0.00005 -0.00019 -0.00014 3.14093 D15 -0.00026 0.00000 0.00004 -0.00011 -0.00007 -0.00033 D16 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D17 3.14129 0.00000 0.00004 -0.00012 -0.00008 3.14121 D18 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00007 D19 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D20 -3.14129 0.00000 -0.00002 0.00012 0.00010 -3.14119 D21 3.14133 0.00000 0.00002 -0.00010 -0.00008 3.14125 D22 0.00005 0.00000 0.00000 0.00003 0.00004 0.00008 D23 0.00021 0.00000 -0.00002 0.00009 0.00007 0.00028 D24 -3.14098 0.00000 -0.00005 0.00020 0.00015 -3.14083 D25 3.14149 0.00000 0.00000 -0.00004 -0.00004 3.14145 D26 0.00030 0.00000 -0.00004 0.00007 0.00004 0.00034 D27 -0.00015 0.00000 0.00001 -0.00005 -0.00004 -0.00019 D28 -3.14134 0.00000 -0.00002 0.00007 0.00005 -3.14129 D29 3.14106 0.00000 0.00005 -0.00016 -0.00012 3.14094 D30 -0.00013 0.00000 0.00001 -0.00004 -0.00003 -0.00016 D31 -0.00055 0.00000 0.00004 0.00012 0.00015 -0.00040 D32 3.14100 0.00000 -0.00006 0.00040 0.00034 3.14133 D33 3.14143 0.00000 0.00000 0.00023 0.00023 -3.14152 D34 -0.00020 0.00000 -0.00010 0.00051 0.00041 0.00021 D35 3.14146 0.00000 -0.00005 0.00014 0.00010 3.14155 D36 -0.00009 0.00000 0.00005 -0.00013 -0.00008 -0.00017 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.010313 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-3.652999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024752 0.000073 -0.003270 2 6 0 0.011617 0.000665 1.499986 3 6 0 1.194008 -0.000829 2.234411 4 6 0 1.179983 -0.002154 3.623014 5 6 0 -0.023965 -0.001615 4.306364 6 6 0 -1.212721 0.000295 3.582839 7 6 0 -1.192159 0.001308 2.194627 8 1 0 -2.135869 0.003081 1.663635 9 6 0 -2.538460 0.001927 4.254460 10 8 0 -2.450168 0.000860 5.598393 11 1 0 -3.356252 0.002096 5.933192 12 8 0 -3.596934 0.003857 3.685577 13 1 0 -0.050347 -0.002259 5.385939 14 1 0 2.112333 -0.003313 4.170649 15 1 0 2.141776 -0.000905 1.710206 16 1 0 1.042435 0.025520 -0.388151 17 1 0 -0.464371 -0.891740 -0.396108 18 1 0 -0.509370 0.864851 -0.397598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503313 0.000000 3 C 2.524752 1.391916 0.000000 4 C 3.805851 2.423290 1.388675 0.000000 5 C 4.309910 2.806605 2.403425 1.384362 0.000000 6 C 3.793615 2.416046 2.758732 2.393042 1.391629 7 C 2.512294 1.389821 2.386499 2.769000 2.413322 8 H 2.728893 2.153713 3.378443 3.851502 3.382925 9 C 4.969741 3.753668 4.244046 3.771679 2.515034 10 O 6.124040 4.780934 4.959476 4.132812 2.748783 11 H 6.831747 5.567393 5.863946 5.090616 3.708197 12 O 5.169547 4.218822 5.005899 4.777330 3.626502 13 H 5.389733 3.886448 3.388296 2.149795 1.079897 14 H 4.666863 3.397862 2.142976 1.081288 2.140605 15 H 2.723562 2.140508 1.083077 2.141000 3.380898 16 H 1.088330 2.151340 2.627070 4.013618 4.814189 17 H 1.090364 2.148982 3.234744 4.432674 4.806197 18 H 1.090239 2.149202 3.252440 4.446451 4.807665 6 7 8 9 10 6 C 0.000000 7 C 1.388365 0.000000 8 H 2.129685 1.082841 0.000000 9 C 1.486157 2.460780 2.621919 0.000000 10 O 2.365108 3.628803 3.947292 1.346831 0.000000 11 H 3.181020 4.319742 4.440547 1.867331 0.965961 12 O 2.386428 2.829467 2.494587 1.201664 2.230234 13 H 2.145294 3.389428 4.266729 2.733307 2.409209 14 H 3.376613 3.850241 4.932787 4.651552 4.780679 15 H 3.841797 3.368945 4.277900 5.327086 6.016972 16 H 4.566741 3.415368 3.783113 5.863208 6.930916 17 H 4.145814 2.835334 2.799491 5.169939 6.377631 18 H 4.133526 2.816298 2.763480 5.148153 6.361217 11 12 13 14 15 11 H 0.000000 12 O 2.260465 0.000000 13 H 3.350897 3.933134 0.000000 14 H 5.745609 5.729841 2.480750 0.000000 15 H 6.932672 6.069176 4.279769 2.460621 0.000000 16 H 7.701193 6.174097 5.876654 4.682752 2.369040 17 H 7.015836 5.222566 5.864696 5.318268 3.467297 18 H 6.994854 5.191019 5.866164 5.338157 3.495847 16 17 18 16 H 0.000000 17 H 1.764056 0.000000 18 H 1.764275 1.757168 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908639 -1.391017 0.000617 2 6 0 1.787282 -0.389764 -0.000594 3 6 0 2.038939 0.979214 -0.000779 4 6 0 1.001836 1.902704 -0.000024 5 6 0 -0.313579 1.471261 0.000542 6 6 0 -0.577582 0.104903 0.000314 7 6 0 0.463628 -0.813486 -0.000137 8 1 0 0.221935 -1.869009 -0.000593 9 6 0 -1.966224 -0.424565 -0.000066 10 8 0 -2.901458 0.544606 0.000331 11 1 0 -3.758597 0.099194 0.000003 12 8 0 -2.257057 -1.590504 -0.000530 13 1 0 -1.130288 2.177776 0.000760 14 1 0 1.223572 2.961012 -0.000177 15 1 0 3.064286 1.328094 -0.001580 16 1 0 3.877885 -0.896725 -0.025846 17 1 0 2.870839 -2.016179 0.893162 18 1 0 2.840859 -2.052488 -0.863375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6499380 0.9508661 0.7027987 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1308632770 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.89D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000019 0.000034 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -460.124618622 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019891 0.000010152 -0.000069737 2 6 0.000089776 0.000013995 0.000051829 3 6 -0.000059175 -0.000024515 0.000002655 4 6 -0.000213756 -0.000003684 -0.000016068 5 6 0.000519960 0.000005336 -0.000060788 6 6 -0.000357364 0.000004006 0.000211742 7 6 0.000091607 0.000017049 -0.000114106 8 1 -0.000110560 0.000001666 0.000073246 9 6 -0.000174977 -0.000033221 -0.000227081 10 8 0.000192925 0.000007989 0.000137544 11 1 0.000034658 -0.000002221 -0.000017499 12 8 0.000165109 0.000009891 -0.000039983 13 1 -0.000102919 0.000000760 0.000051525 14 1 0.000009088 0.000003739 0.000068926 15 1 -0.000016168 0.000006349 -0.000070933 16 1 0.000009702 0.000014872 0.000003767 17 1 -0.000031986 -0.000037309 0.000005642 18 1 -0.000065809 0.000005147 0.000009319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519960 RMS 0.000118080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242350 RMS 0.000065619 Search for a local minimum. Step number 8 out of a maximum of 92 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= 2.83D-08 DEPred=-3.65D-07 R=-7.75D-02 Trust test=-7.75D-02 RLast= 1.42D-02 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00063 0.01501 0.02082 0.02088 0.02097 Eigenvalues --- 0.02117 0.02126 0.02133 0.02142 0.02242 Eigenvalues --- 0.02267 0.02504 0.02580 0.07120 0.07212 Eigenvalues --- 0.14629 0.15538 0.15999 0.16000 0.16004 Eigenvalues --- 0.16035 0.16091 0.16573 0.21116 0.22048 Eigenvalues --- 0.23466 0.24315 0.24938 0.27824 0.30037 Eigenvalues --- 0.31588 0.32194 0.32251 0.32624 0.33362 Eigenvalues --- 0.33464 0.33559 0.35334 0.41480 0.42747 Eigenvalues --- 0.45070 0.45744 0.46148 0.46763 0.49236 Eigenvalues --- 0.54538 0.56703 0.97864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.03896179D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72953 -2.33513 0.00000 1.29015 0.31544 Iteration 1 RMS(Cart)= 0.00399534 RMS(Int)= 0.00001943 Iteration 2 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84085 0.00004 0.00005 -0.00001 0.00005 2.84090 R2 2.05664 0.00002 0.00005 -0.00013 -0.00008 2.05656 R3 2.06049 0.00004 -0.00003 -0.00002 -0.00006 2.06043 R4 2.06025 0.00002 0.00001 -0.00018 -0.00017 2.06009 R5 2.63034 -0.00005 -0.00009 0.00007 -0.00002 2.63032 R6 2.62638 0.00001 0.00007 -0.00016 -0.00010 2.62628 R7 2.62421 0.00006 0.00017 -0.00015 0.00002 2.62423 R8 2.04672 0.00002 -0.00001 -0.00009 -0.00010 2.04662 R9 2.61607 -0.00020 -0.00033 0.00014 -0.00019 2.61588 R10 2.04334 0.00004 0.00004 -0.00012 -0.00008 2.04326 R11 2.62980 0.00015 0.00039 -0.00025 0.00014 2.62994 R12 2.04071 0.00006 0.00010 -0.00016 -0.00005 2.04066 R13 2.62363 0.00002 0.00007 -0.00005 0.00002 2.62365 R14 2.80843 -0.00024 -0.00044 0.00030 -0.00014 2.80829 R15 2.04627 0.00006 0.00012 -0.00010 0.00001 2.04628 R16 2.54514 0.00011 0.00003 -0.00010 -0.00007 2.54507 R17 2.27082 -0.00011 -0.00011 0.00018 0.00006 2.27088 R18 1.82540 -0.00003 0.00007 0.00008 0.00015 1.82555 A1 1.94098 -0.00002 -0.00015 0.00017 0.00002 1.94101 A2 1.93550 -0.00002 -0.00005 -0.00010 -0.00015 1.93535 A3 1.93594 -0.00002 -0.00014 0.00017 0.00003 1.93597 A4 1.88723 0.00002 0.00022 -0.00023 -0.00001 1.88722 A5 1.88773 0.00003 0.00013 0.00010 0.00023 1.88796 A6 1.87411 0.00001 0.00000 -0.00013 -0.00013 1.87398 A7 2.11787 0.00002 0.00004 0.00004 0.00008 2.11795 A8 2.10291 -0.00001 -0.00004 -0.00003 -0.00008 2.10283 A9 2.06240 -0.00001 0.00001 -0.00001 0.00000 2.06240 A10 2.11651 0.00002 -0.00004 -0.00005 -0.00009 2.11643 A11 2.08056 -0.00007 -0.00032 0.00006 -0.00027 2.08029 A12 2.08611 0.00004 0.00036 -0.00001 0.00035 2.08646 A13 2.09714 0.00003 0.00007 0.00000 0.00006 2.09721 A14 2.09178 0.00006 0.00036 -0.00001 0.00035 2.09213 A15 2.09426 -0.00009 -0.00043 0.00001 -0.00042 2.09384 A16 2.07860 -0.00001 0.00009 0.00002 0.00010 2.07870 A17 2.11148 0.00012 0.00065 -0.00040 0.00025 2.11173 A18 2.09311 -0.00011 -0.00074 0.00038 -0.00036 2.09276 A19 2.10274 -0.00002 -0.00022 -0.00002 -0.00024 2.10250 A20 2.12593 0.00008 0.00031 -0.00002 0.00029 2.12622 A21 2.05452 -0.00006 -0.00009 0.00004 -0.00005 2.05447 A22 2.10898 -0.00001 0.00010 0.00007 0.00016 2.10914 A23 2.10570 0.00011 0.00056 -0.00024 0.00032 2.10603 A24 2.06850 -0.00011 -0.00066 0.00017 -0.00049 2.06801 A25 1.97411 -0.00019 -0.00044 0.00032 -0.00013 1.97398 A26 2.17952 -0.00005 0.00036 -0.00030 0.00006 2.17958 A27 2.12956 0.00024 0.00009 -0.00002 0.00007 2.12963 A28 1.85913 -0.00005 -0.00025 0.00030 0.00006 1.85919 D1 -0.02673 -0.00002 0.00497 -0.01619 -0.01122 -0.03795 D2 3.11605 -0.00001 0.00471 -0.01533 -0.01062 3.10543 D3 2.07397 -0.00001 0.00512 -0.01643 -0.01131 2.06266 D4 -1.06643 -0.00001 0.00486 -0.01557 -0.01071 -1.07714 D5 -2.12836 -0.00003 0.00500 -0.01655 -0.01155 -2.13991 D6 1.01442 -0.00003 0.00474 -0.01569 -0.01095 1.00347 D7 -3.14001 0.00000 -0.00030 0.00102 0.00072 -3.13929 D8 0.00163 0.00000 -0.00032 0.00108 0.00076 0.00240 D9 0.00042 0.00000 -0.00005 0.00018 0.00013 0.00055 D10 -3.14112 0.00000 -0.00006 0.00024 0.00018 -3.14094 D11 3.14028 0.00000 0.00025 -0.00089 -0.00063 3.13965 D12 -0.00181 0.00000 0.00034 -0.00113 -0.00079 -0.00260 D13 -0.00016 0.00000 0.00000 -0.00005 -0.00005 -0.00021 D14 3.14093 0.00000 0.00009 -0.00030 -0.00020 3.14073 D15 -0.00033 0.00000 0.00005 -0.00019 -0.00013 -0.00046 D16 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D17 3.14121 0.00000 0.00007 -0.00025 -0.00018 3.14103 D18 -0.00007 0.00000 0.00001 -0.00004 -0.00004 -0.00010 D19 -0.00002 0.00000 -0.00001 0.00006 0.00005 0.00003 D20 -3.14119 0.00000 -0.00008 0.00023 0.00015 -3.14105 D21 3.14125 0.00000 0.00005 -0.00014 -0.00009 3.14116 D22 0.00008 0.00000 -0.00002 0.00002 0.00000 0.00008 D23 0.00028 0.00000 -0.00003 0.00006 0.00003 0.00031 D24 -3.14083 0.00000 -0.00010 0.00028 0.00018 -3.14065 D25 3.14145 0.00000 0.00004 -0.00010 -0.00006 3.14139 D26 0.00034 0.00000 -0.00003 0.00012 0.00009 0.00043 D27 -0.00019 0.00000 0.00004 -0.00007 -0.00003 -0.00022 D28 -3.14129 0.00000 -0.00005 0.00017 0.00012 -3.14117 D29 3.14094 0.00000 0.00010 -0.00028 -0.00018 3.14077 D30 -0.00016 0.00000 0.00002 -0.00004 -0.00002 -0.00018 D31 -0.00040 0.00001 -0.00022 0.00098 0.00076 0.00036 D32 3.14133 -0.00001 -0.00009 -0.00021 -0.00030 3.14103 D33 -3.14152 0.00001 -0.00029 0.00119 0.00091 -3.14062 D34 0.00021 -0.00001 -0.00016 0.00000 -0.00015 0.00006 D35 3.14155 -0.00001 0.00006 -0.00057 -0.00051 3.14104 D36 -0.00017 0.00001 -0.00007 0.00058 0.00051 0.00034 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.020083 0.001800 NO RMS Displacement 0.003995 0.001200 NO Predicted change in Energy=-8.798380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024698 0.000270 -0.003249 2 6 0 0.011754 0.000924 1.500033 3 6 0 1.194168 -0.001625 2.234395 4 6 0 1.180088 -0.003744 3.623007 5 6 0 -0.023756 -0.002794 4.306338 6 6 0 -1.212664 0.000269 3.582926 7 6 0 -1.191943 0.001973 2.194708 8 1 0 -2.135854 0.004753 1.664066 9 6 0 -2.538449 0.002627 4.254291 10 8 0 -2.450212 0.001926 5.598193 11 1 0 -3.356360 0.004096 5.933034 12 8 0 -3.596889 0.005851 3.685283 13 1 0 -0.050385 -0.003910 5.385877 14 1 0 2.112184 -0.005708 4.170987 15 1 0 2.141724 -0.001862 1.709919 16 1 0 1.041966 0.036147 -0.388278 17 1 0 -0.455193 -0.896660 -0.395741 18 1 0 -0.518591 0.859184 -0.397624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503338 0.000000 3 C 2.524820 1.391905 0.000000 4 C 3.805874 2.423231 1.388685 0.000000 5 C 4.309861 2.806532 2.403390 1.384262 0.000000 6 C 3.793642 2.416121 2.758873 2.393091 1.391703 7 C 2.512217 1.389770 2.386444 2.768863 2.413228 8 H 2.729093 2.153867 3.378515 3.851363 3.382694 9 C 4.969545 3.753595 4.244105 3.771747 2.515237 10 O 6.123833 4.780815 4.959501 4.132852 2.748927 11 H 6.831620 5.567378 5.864066 5.090741 3.708428 12 O 5.169255 4.218725 5.005932 4.777392 3.626716 13 H 5.389651 3.886344 3.388327 2.149831 1.079868 14 H 4.667106 3.397918 2.143165 1.081244 2.140226 15 H 2.723371 2.140289 1.083023 2.141180 3.380931 16 H 1.088287 2.151348 2.627357 4.013860 4.814218 17 H 1.090334 2.148873 3.230959 4.429648 4.805693 18 H 1.090150 2.149180 3.256081 4.449228 4.807819 6 7 8 9 10 6 C 0.000000 7 C 1.388374 0.000000 8 H 2.129395 1.082846 0.000000 9 C 1.486083 2.460683 2.621327 0.000000 10 O 2.364916 3.628629 3.946667 1.346795 0.000000 11 H 3.180952 4.319698 4.440014 1.867393 0.966038 12 O 2.386428 2.829416 2.493981 1.201698 2.230271 13 H 2.145121 3.389212 4.266279 2.733311 2.409207 14 H 3.376458 3.850064 4.932605 4.651386 4.780421 15 H 3.841885 3.368735 4.277830 5.327088 6.017022 16 H 4.566739 3.415162 3.783074 5.862930 6.930679 17 H 4.148257 2.839149 2.807129 5.174116 6.380815 18 H 4.130889 2.812187 2.756113 5.143329 6.357347 11 12 13 14 15 11 H 0.000000 12 O 2.260584 0.000000 13 H 3.350958 3.933168 0.000000 14 H 5.745423 5.729708 2.480457 0.000000 15 H 6.932796 6.069086 4.279955 2.461247 0.000000 16 H 7.700992 6.173637 5.876709 4.683376 2.369250 17 H 7.020080 5.228722 5.864127 5.314153 3.460989 18 H 6.990088 5.184036 5.866262 5.342398 3.501487 16 17 18 16 H 0.000000 17 H 1.763993 0.000000 18 H 1.764317 1.756989 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908430 -1.391228 0.000704 2 6 0 1.787242 -0.389750 -0.000944 3 6 0 2.039043 0.979189 -0.001126 4 6 0 1.001952 1.902708 0.000079 5 6 0 -0.313403 1.471408 0.000942 6 6 0 -0.577676 0.105027 0.000615 7 6 0 0.463590 -0.813313 -0.000188 8 1 0 0.221437 -1.868736 -0.000825 9 6 0 -1.966191 -0.424564 0.000308 10 8 0 -2.901380 0.544600 -0.000068 11 1 0 -3.758622 0.099219 -0.000752 12 8 0 -2.256980 -1.590548 -0.000530 13 1 0 -1.130210 2.177767 0.001377 14 1 0 1.223327 2.961047 -0.000090 15 1 0 3.064469 1.327667 -0.002325 16 1 0 3.877519 -0.897440 -0.036835 17 1 0 2.876820 -2.008678 0.898805 18 1 0 2.834222 -2.060116 -0.856914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6497875 0.9509179 0.7028158 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1354518445 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.89D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000038 0.000018 Ang= 0.01 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124620387 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031405 0.000018201 -0.000018750 2 6 0.000089537 0.000015226 0.000022944 3 6 -0.000101236 -0.000031445 -0.000004446 4 6 -0.000170358 0.000001280 -0.000018431 5 6 0.000331516 -0.000000484 -0.000042969 6 6 -0.000229009 -0.000039555 0.000135190 7 6 -0.000007352 0.000017649 -0.000055881 8 1 -0.000087658 0.000002163 0.000029167 9 6 -0.000214285 0.000115484 -0.000226710 10 8 0.000105619 -0.000038048 0.000192803 11 1 0.000104161 -0.000003256 -0.000045788 12 8 0.000211001 -0.000047097 -0.000011898 13 1 -0.000066107 0.000001154 0.000076407 14 1 0.000059291 0.000005484 0.000044761 15 1 0.000033979 0.000007486 -0.000055351 16 1 0.000031949 0.000019554 -0.000017657 17 1 -0.000037955 -0.000075232 -0.000002699 18 1 -0.000084498 0.000031436 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331516 RMS 0.000096645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217496 RMS 0.000058664 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.77D-06 DEPred=-8.80D-07 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 4.2426D-01 8.1635D-02 Trust test= 2.01D+00 RLast= 2.72D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 1 1 1 1 0 Eigenvalues --- -61.10817 0.00000 0.01500 0.02081 0.02089 Eigenvalues --- 0.02097 0.02117 0.02126 0.02133 0.02142 Eigenvalues --- 0.02242 0.02267 0.02567 0.03363 0.07108 Eigenvalues --- 0.07198 0.14329 0.15703 0.15996 0.16000 Eigenvalues --- 0.16003 0.16041 0.16554 0.20063 0.21699 Eigenvalues --- 0.22468 0.23638 0.24886 0.27209 0.29661 Eigenvalues --- 0.30761 0.31379 0.32192 0.32259 0.32869 Eigenvalues --- 0.33363 0.33535 0.33737 0.34595 0.41802 Eigenvalues --- 0.42352 0.43985 0.45389 0.45955 0.46719 Eigenvalues --- 0.50179 0.54696 0.92913 Eigenvalue 2 is 8.22D-10 Eigenvector: D5 D3 D1 D6 D4 1 0.42445 0.41569 0.41224 0.40236 0.39360 D2 D33 D12 D8 D31 1 0.39015 -0.03327 0.02893 -0.02811 -0.02792 Use linear search instead of GDIIS. RFO step: Lambda=-6.11081666D+01 EMin=-6.11081666D+01 I= 1 Eig= -6.11D+01 Dot1= 1.56D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.56D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.35D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08491878 RMS(Int)= 0.00413606 Iteration 2 RMS(Cart)= 0.00542038 RMS(Int)= 0.00098198 Iteration 3 RMS(Cart)= 0.00002326 RMS(Int)= 0.00098174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84090 0.00003 0.00000 0.02839 0.02839 2.86929 R2 2.05656 0.00005 0.00000 -0.07125 -0.07125 1.98532 R3 2.06043 0.00007 0.00000 -0.08965 -0.08965 1.97078 R4 2.06009 0.00006 0.00000 -0.08306 -0.08306 1.97703 R5 2.63032 -0.00003 0.00000 -0.03418 -0.03439 2.59593 R6 2.62628 0.00005 0.00000 -0.08631 -0.08592 2.54036 R7 2.62423 0.00005 0.00000 0.03022 0.02963 2.65386 R8 2.04662 0.00005 0.00000 -0.08899 -0.08899 1.95763 R9 2.61588 -0.00012 0.00000 -0.19538 -0.19576 2.42011 R10 2.04326 0.00007 0.00000 -0.07608 -0.07608 1.96718 R11 2.62994 0.00011 0.00000 0.10771 0.10790 2.73783 R12 2.04066 0.00008 0.00000 -0.05891 -0.05891 1.98175 R13 2.62365 0.00003 0.00000 -0.01391 -0.01332 2.61033 R14 2.80829 -0.00021 0.00000 -0.08852 -0.08852 2.71977 R15 2.04628 0.00006 0.00000 -0.00383 -0.00383 2.04246 R16 2.54507 0.00013 0.00000 -0.06029 -0.06029 2.48478 R17 2.27088 -0.00017 0.00000 0.12950 0.12950 2.40038 R18 1.82555 -0.00010 0.00000 0.18263 0.18263 2.00818 A1 1.94101 0.00000 0.00000 -0.04361 -0.04347 1.89754 A2 1.93535 -0.00003 0.00000 0.02394 0.02402 1.95936 A3 1.93597 -0.00003 0.00000 0.00983 0.00977 1.94575 A4 1.88722 0.00002 0.00000 0.01567 0.01592 1.90314 A5 1.88796 0.00002 0.00000 0.01367 0.01367 1.90163 A6 1.87398 0.00002 0.00000 -0.01865 -0.01876 1.85523 A7 2.11795 0.00001 0.00000 0.01327 0.01319 2.13114 A8 2.10283 0.00000 0.00000 -0.00539 -0.00548 2.09735 A9 2.06240 -0.00001 0.00000 -0.00788 -0.00771 2.05469 A10 2.11643 0.00003 0.00000 -0.02609 -0.02687 2.08955 A11 2.08029 -0.00003 0.00000 -0.08387 -0.08347 1.99682 A12 2.08646 0.00000 0.00000 0.10996 0.11035 2.19681 A13 2.09721 0.00002 0.00000 0.02782 0.02688 2.12408 A14 2.09213 0.00002 0.00000 0.10167 0.10214 2.19427 A15 2.09384 -0.00003 0.00000 -0.12948 -0.12901 1.96483 A16 2.07870 -0.00003 0.00000 0.04078 0.04056 2.11926 A17 2.11173 0.00009 0.00000 0.07315 0.07325 2.18498 A18 2.09276 -0.00007 0.00000 -0.11392 -0.11382 1.97893 A19 2.10250 0.00002 0.00000 -0.10391 -0.10309 1.99940 A20 2.12622 0.00003 0.00000 0.13517 0.13476 2.26098 A21 2.05447 -0.00005 0.00000 -0.03126 -0.03167 2.02280 A22 2.10914 -0.00004 0.00000 0.06929 0.07022 2.17937 A23 2.10603 0.00008 0.00000 0.09173 0.09126 2.19728 A24 2.06801 -0.00004 0.00000 -0.16102 -0.16149 1.90653 A25 1.97398 -0.00016 0.00000 -0.08978 -0.09465 1.87933 A26 2.17958 -0.00006 0.00000 0.03681 0.03201 2.21159 A27 2.12963 0.00022 0.00000 0.05283 0.04787 2.17749 A28 1.85919 -0.00005 0.00000 0.01358 0.01358 1.87277 D1 -0.03795 -0.00002 0.00000 0.00889 0.00901 -0.02894 D2 3.10543 -0.00002 0.00000 0.00874 0.00882 3.11426 D3 2.06266 -0.00002 0.00000 0.01563 0.01550 2.07816 D4 -1.07714 -0.00001 0.00000 0.01547 0.01532 -1.06182 D5 -2.13991 -0.00004 0.00000 0.01425 0.01431 -2.12561 D6 1.00347 -0.00003 0.00000 0.01409 0.01412 1.01759 D7 -3.13929 0.00000 0.00000 -0.00122 -0.00128 -3.14057 D8 0.00240 0.00000 0.00000 -0.00149 -0.00151 0.00089 D9 0.00055 0.00000 0.00000 -0.00106 -0.00110 -0.00055 D10 -3.14094 0.00000 0.00000 -0.00134 -0.00133 3.14091 D11 3.13965 0.00000 0.00000 -0.00060 -0.00080 3.13885 D12 -0.00260 -0.00001 0.00000 0.00414 0.00422 0.00162 D13 -0.00021 0.00000 0.00000 -0.00077 -0.00100 -0.00120 D14 3.14073 0.00000 0.00000 0.00397 0.00403 -3.13843 D15 -0.00046 0.00000 0.00000 -0.00110 -0.00110 -0.00156 D16 3.14159 0.00000 0.00000 -0.00059 -0.00058 3.14101 D17 3.14103 0.00000 0.00000 -0.00084 -0.00085 3.14018 D18 -0.00010 0.00000 0.00000 -0.00033 -0.00033 -0.00043 D19 0.00003 0.00000 0.00000 0.00502 0.00516 0.00519 D20 -3.14105 0.00000 0.00000 -0.00166 -0.00189 3.14025 D21 3.14116 0.00000 0.00000 0.00457 0.00476 -3.13727 D22 0.00008 0.00000 0.00000 -0.00211 -0.00229 -0.00221 D23 0.00031 0.00000 0.00000 -0.00687 -0.00673 -0.00642 D24 -3.14065 0.00000 0.00000 -0.01033 -0.01026 3.13227 D25 3.14139 0.00000 0.00000 -0.00020 -0.00040 3.14099 D26 0.00043 0.00000 0.00000 -0.00366 -0.00393 -0.00350 D27 -0.00022 0.00000 0.00000 0.00478 0.00467 0.00445 D28 -3.14117 0.00000 0.00000 0.00005 0.00028 -3.14089 D29 3.14077 0.00000 0.00000 0.00817 0.00776 -3.13466 D30 -0.00018 0.00000 0.00000 0.00343 0.00337 0.00319 D31 0.00036 -0.00003 0.00000 0.09312 0.09271 0.09307 D32 3.14103 0.00003 0.00000 -0.08502 -0.08441 3.05662 D33 -3.14062 -0.00003 0.00000 0.08977 0.08916 -3.05146 D34 0.00006 0.00003 0.00000 -0.08837 -0.08796 -0.08790 D35 3.14104 0.00003 0.00000 -0.08668 -0.08690 3.05414 D36 0.00034 -0.00003 0.00000 0.08568 0.08589 0.08623 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.313612 0.001800 NO RMS Displacement 0.086691 0.001200 NO Predicted change in Energy=-1.098962D+01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014816 0.008593 0.017035 2 6 0 0.026457 -0.002144 1.534799 3 6 0 1.209421 0.006647 2.233074 4 6 0 1.189218 -0.005219 3.637243 5 6 0 0.090116 -0.022490 4.294350 6 6 0 -1.192503 -0.037108 3.620780 7 6 0 -1.116853 -0.022727 2.241602 8 1 0 -2.116173 -0.034482 1.830022 9 6 0 -2.519460 -0.067395 4.177268 10 8 0 -2.407153 0.035254 5.483325 11 1 0 -3.390475 0.100699 5.880924 12 8 0 -3.613586 0.007373 3.536347 13 1 0 0.011257 -0.033166 5.340023 14 1 0 2.025458 -0.000541 4.257189 15 1 0 2.057493 0.021887 1.638346 16 1 0 0.969828 0.051698 -0.346763 17 1 0 -0.484342 -0.837721 -0.371453 18 1 0 -0.547599 0.832560 -0.345944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518363 0.000000 3 C 2.531716 1.373706 0.000000 4 C 3.815205 2.402559 1.404365 0.000000 5 C 4.278715 2.760360 2.345753 1.280670 0.000000 6 C 3.791572 2.416279 2.774326 2.381991 1.448800 7 C 2.482773 1.344303 2.326476 2.695567 2.381292 8 H 2.775695 2.163115 3.350182 3.767295 3.307683 9 C 4.856599 3.669958 4.205940 3.748305 2.612587 10 O 5.966935 4.638395 4.862567 4.042714 2.766468 11 H 6.766739 5.529449 5.871517 5.100874 3.827127 12 O 5.033557 4.154058 4.995990 4.803880 3.780590 13 H 5.323216 3.805381 3.330213 2.070709 1.048697 14 H 4.705497 3.377486 2.182432 1.040986 1.935824 15 H 2.631214 2.033815 1.035933 2.179501 3.305586 16 H 1.050586 2.105499 2.591330 3.990448 4.724334 17 H 1.042892 2.143106 3.219527 4.423065 4.771198 18 H 1.046199 2.136227 3.228093 4.425401 4.761315 6 7 8 9 10 6 C 0.000000 7 C 1.381327 0.000000 8 H 2.014941 1.080822 0.000000 9 C 1.439240 2.390838 2.381866 0.000000 10 O 2.224788 3.489556 3.665535 1.314890 0.000000 11 H 3.155681 4.292931 4.248755 1.920773 1.062681 12 O 2.422963 2.812640 2.270581 1.270228 2.290629 13 H 2.098773 3.297417 4.104396 2.785265 2.423617 14 H 3.280492 3.733256 4.800562 4.546113 4.599210 15 H 3.807361 3.231467 4.178445 5.234749 5.892122 16 H 4.519399 3.325569 3.777463 5.714558 6.737522 17 H 4.132844 2.809331 2.855619 5.042417 6.223963 18 H 4.111827 2.784054 2.819045 5.015735 6.170414 11 12 13 14 15 11 H 0.000000 12 O 2.357017 0.000000 13 H 3.447067 4.048997 0.000000 14 H 5.655007 5.684935 2.287051 0.000000 15 H 6.905507 5.980280 4.229956 2.619135 0.000000 16 H 7.602548 6.007345 5.767634 4.723712 2.263750 17 H 6.958338 5.077130 5.789118 5.331444 3.352483 18 H 6.884144 5.015315 5.778583 5.338867 3.373588 16 17 18 16 H 0.000000 17 H 1.704783 0.000000 18 H 1.706555 1.671672 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805312 -1.471790 -0.013743 2 6 0 1.734616 -0.395253 -0.003438 3 6 0 2.044695 0.942966 -0.012839 4 6 0 1.013870 1.896648 -0.001353 5 6 0 -0.219939 1.553829 0.016125 6 6 0 -0.616629 0.160479 0.031382 7 6 0 0.434334 -0.735817 0.017353 8 1 0 0.043272 -1.743338 0.029574 9 6 0 -1.934696 -0.416734 0.061984 10 8 0 -2.803094 0.565203 -0.041064 11 1 0 -3.769130 0.127239 -0.106272 12 8 0 -2.225050 -1.651103 -0.012221 13 1 0 -1.031590 2.217815 0.026542 14 1 0 1.141575 2.929759 -0.006497 15 1 0 3.060219 1.147008 -0.028215 16 1 0 3.747777 -1.009608 -0.057095 17 1 0 2.762908 -2.079341 0.832843 18 1 0 2.700739 -2.108304 -0.837422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5617587 0.9968704 0.7207330 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.4818309226 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.40D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000073 -0.000043 0.007560 Ang= 0.87 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.074450232 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010784376 0.003027015 0.037596800 2 6 0.024519527 0.000426490 -0.031550482 3 6 -0.023676308 -0.000515964 0.013230138 4 6 0.067325414 0.001876156 -0.058661591 5 6 -0.143708267 -0.003168934 0.032278432 6 6 0.061564612 -0.006973931 -0.035684668 7 6 -0.061811391 -0.002166694 0.030484514 8 1 0.002231232 0.000202475 -0.016385739 9 6 -0.068213101 0.028413541 -0.033889767 10 8 -0.081823245 -0.001548122 0.050362006 11 1 0.062155811 -0.004459708 -0.025841045 12 8 0.072699226 -0.013781279 0.048376524 13 1 0.008207125 -0.000108353 0.026208818 14 1 0.037033870 0.000497889 0.005490185 15 1 0.037431003 0.000498812 -0.010390939 16 1 0.025187251 0.001075724 -0.013131531 17 1 -0.014565753 -0.030739964 -0.009747391 18 1 -0.015341382 0.027444848 -0.008744263 ------------------------------------------------------------------- Cartesian Forces: Max 0.143708267 RMS 0.038174341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112526746 RMS 0.022538538 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 ITU= 0 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99984. Iteration 1 RMS(Cart)= 0.08848547 RMS(Int)= 0.00427873 Iteration 2 RMS(Cart)= 0.00549817 RMS(Int)= 0.00002662 Iteration 3 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86929 -0.00613 -0.02839 0.00000 -0.02839 2.84090 R2 1.98532 0.02820 0.07123 0.00000 0.07123 2.05655 R3 1.97078 0.03513 0.08964 0.00000 0.08964 2.06042 R4 1.97703 0.03246 0.08304 0.00000 0.08304 2.06007 R5 2.59593 0.01329 0.03438 0.00000 0.03438 2.63031 R6 2.54036 0.05408 0.08591 0.00000 0.08591 2.62627 R7 2.65386 -0.00430 -0.02963 0.00000 -0.02963 2.62424 R8 1.95763 0.03661 0.08897 0.00000 0.08897 2.04660 R9 2.42011 0.11253 0.19573 0.00000 0.19573 2.61584 R10 1.96718 0.03302 0.07606 0.00000 0.07606 2.04324 R11 2.73783 -0.02535 -0.10788 0.00000 -0.10788 2.62996 R12 1.98175 0.02552 0.05890 0.00000 0.05890 2.04065 R13 2.61033 0.01217 0.01331 0.00000 0.01331 2.62364 R14 2.71977 0.02891 0.08851 0.00000 0.08851 2.80828 R15 2.04246 0.00417 0.00382 0.00000 0.00382 2.04628 R16 2.48478 0.02220 0.06028 0.00000 0.06028 2.54506 R17 2.40038 -0.08784 -0.12948 0.00000 -0.12948 2.27090 R18 2.00818 -0.06745 -0.18260 0.00000 -0.18260 1.82558 A1 1.89754 0.00617 0.04346 0.00000 0.04346 1.94100 A2 1.95936 -0.00526 -0.02401 0.00000 -0.02401 1.93535 A3 1.94575 -0.00355 -0.00977 0.00000 -0.00977 1.93597 A4 1.90314 -0.00072 -0.01591 0.00000 -0.01591 1.88723 A5 1.90163 -0.00105 -0.01367 0.00000 -0.01367 1.88797 A6 1.85523 0.00437 0.01875 0.00000 0.01875 1.87398 A7 2.13114 -0.00644 -0.01318 0.00000 -0.01318 2.11795 A8 2.09735 -0.00031 0.00548 0.00000 0.00548 2.10283 A9 2.05469 0.00675 0.00771 0.00000 0.00771 2.06240 A10 2.08955 0.00085 0.02687 0.00000 0.02687 2.11642 A11 1.99682 0.01229 0.08346 0.00000 0.08346 2.08028 A12 2.19681 -0.01314 -0.11033 0.00000 -0.11033 2.08648 A13 2.12408 -0.00657 -0.02687 0.00000 -0.02687 2.09721 A14 2.19427 -0.01407 -0.10212 0.00000 -0.10212 2.09215 A15 1.96483 0.02064 0.12899 0.00000 0.12899 2.09382 A16 2.11926 -0.00824 -0.04055 0.00000 -0.04055 2.07870 A17 2.18498 -0.00594 -0.07324 0.00000 -0.07324 2.11174 A18 1.97893 0.01418 0.11380 0.00000 0.11380 2.09274 A19 1.99940 0.01625 0.10308 0.00000 0.10308 2.10248 A20 2.26098 -0.02745 -0.13474 0.00000 -0.13474 2.12625 A21 2.02280 0.01120 0.03166 0.00000 0.03166 2.05446 A22 2.17937 -0.00905 -0.07021 0.00000 -0.07021 2.10915 A23 2.19728 -0.01182 -0.09124 0.00000 -0.09124 2.10604 A24 1.90653 0.02087 0.16146 0.00000 0.16146 2.06799 A25 1.87933 0.03387 0.09463 0.00000 0.09463 1.97396 A26 2.21159 -0.00963 -0.03200 0.00000 -0.03200 2.17959 A27 2.17749 -0.02181 -0.04786 0.00000 -0.04786 2.12963 A28 1.87277 -0.00137 -0.01358 0.00000 -0.01358 1.85919 D1 -0.02894 0.00020 -0.00900 0.00000 -0.00900 -0.03795 D2 3.11426 0.00018 -0.00882 0.00000 -0.00882 3.10544 D3 2.07816 0.00012 -0.01550 0.00000 -0.01550 2.06266 D4 -1.06182 0.00010 -0.01532 0.00000 -0.01532 -1.07714 D5 -2.12561 -0.00031 -0.01430 0.00000 -0.01430 -2.13991 D6 1.01759 -0.00034 -0.01412 0.00000 -0.01412 1.00347 D7 -3.14057 -0.00002 0.00128 0.00000 0.00128 -3.13929 D8 0.00089 -0.00001 0.00151 0.00000 0.00151 0.00240 D9 -0.00055 0.00000 0.00110 0.00000 0.00110 0.00055 D10 3.14091 0.00001 0.00133 0.00000 0.00133 -3.14094 D11 3.13885 0.00028 0.00080 0.00000 0.00080 3.13965 D12 0.00162 -0.00011 -0.00422 0.00000 -0.00422 -0.00260 D13 -0.00120 0.00027 0.00100 0.00000 0.00100 -0.00021 D14 -3.13843 -0.00013 -0.00403 0.00000 -0.00403 3.14073 D15 -0.00156 0.00006 0.00110 0.00000 0.00110 -0.00046 D16 3.14101 0.00005 0.00058 0.00000 0.00058 3.14159 D17 3.14018 0.00005 0.00085 0.00000 0.00085 3.14103 D18 -0.00043 0.00003 0.00033 0.00000 0.00033 -0.00010 D19 0.00519 -0.00027 -0.00516 0.00000 -0.00516 0.00003 D20 3.14025 0.00015 0.00189 0.00000 0.00189 -3.14105 D21 -3.13727 -0.00028 -0.00476 0.00000 -0.00476 3.14116 D22 -0.00221 0.00015 0.00229 0.00000 0.00229 0.00008 D23 -0.00642 0.00042 0.00673 0.00000 0.00673 0.00031 D24 3.13227 0.00054 0.01026 0.00000 0.01026 -3.14065 D25 3.14099 0.00010 0.00040 0.00000 0.00040 3.14139 D26 -0.00350 0.00022 0.00393 0.00000 0.00393 0.00043 D27 0.00445 -0.00037 -0.00466 0.00000 -0.00466 -0.00022 D28 -3.14089 -0.00009 -0.00028 0.00000 -0.00028 -3.14117 D29 -3.13466 -0.00040 -0.00776 0.00000 -0.00776 3.14077 D30 0.00319 -0.00013 -0.00337 0.00000 -0.00337 -0.00018 D31 0.09307 -0.00654 -0.09269 0.00000 -0.09269 0.00038 D32 3.05662 0.00644 0.08440 0.00000 0.08440 3.14102 D33 -3.05146 -0.00641 -0.08914 0.00000 -0.08914 -3.14060 D34 -0.08790 0.00657 0.08794 0.00000 0.08794 0.00004 D35 3.05414 0.00728 0.08688 0.00000 0.08688 3.14103 D36 0.08623 -0.00677 -0.08588 0.00000 -0.08588 0.00035 Item Value Threshold Converged? Maximum Force 0.112527 0.000450 NO RMS Force 0.022539 0.000300 NO Maximum Displacement 0.313566 0.001800 NO RMS Displacement 0.086678 0.001200 NO Predicted change in Energy=-7.322980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024695 0.000270 -0.003246 2 6 0 0.011758 0.000923 1.500039 3 6 0 1.194171 -0.001628 2.234397 4 6 0 1.180088 -0.003747 3.623011 5 6 0 -0.023739 -0.002798 4.306337 6 6 0 -1.212662 0.000265 3.582931 7 6 0 -1.191931 0.001970 2.194714 8 1 0 -2.135851 0.004751 1.664090 9 6 0 -2.538448 0.002620 4.254277 10 8 0 -2.450208 0.001936 5.598173 11 1 0 -3.356370 0.004116 5.933023 12 8 0 -3.596894 0.005858 3.685256 13 1 0 -0.050378 -0.003915 5.385871 14 1 0 2.112169 -0.005712 4.171004 15 1 0 2.141713 -0.001864 1.709910 16 1 0 1.041959 0.036146 -0.388270 17 1 0 -0.455196 -0.896651 -0.395738 18 1 0 -0.518590 0.859180 -0.397616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503340 0.000000 3 C 2.524821 1.391902 0.000000 4 C 3.805876 2.423227 1.388687 0.000000 5 C 4.309856 2.806525 2.403381 1.384245 0.000000 6 C 3.793642 2.416121 2.758875 2.393089 1.391712 7 C 2.512212 1.389763 2.386435 2.768852 2.413223 8 H 2.729101 2.153869 3.378511 3.851350 3.382683 9 C 4.969528 3.753582 4.244099 3.771743 2.515254 10 O 6.123809 4.780793 4.959486 4.132838 2.748930 11 H 6.831611 5.567373 5.864068 5.090744 3.708448 12 O 5.169235 4.218716 5.005932 4.777398 3.626742 13 H 5.389642 3.886332 3.388318 2.149819 1.079863 14 H 4.667113 3.397915 2.143172 1.081238 2.140193 15 H 2.723356 2.140271 1.083015 2.141187 3.380919 16 H 1.088281 2.151340 2.627351 4.013857 4.814204 17 H 1.090326 2.148872 3.230957 4.429647 4.805688 18 H 1.090143 2.149178 3.256076 4.449224 4.807812 6 7 8 9 10 6 C 0.000000 7 C 1.388373 0.000000 8 H 2.129378 1.082846 0.000000 9 C 1.486075 2.460672 2.621289 0.000000 10 O 2.364894 3.628608 3.946623 1.346790 0.000000 11 H 3.180949 4.319694 4.439984 1.867402 0.966053 12 O 2.386434 2.829413 2.493944 1.201709 2.230281 13 H 2.145114 3.389198 4.266255 2.733321 2.409210 14 H 3.376443 3.850046 4.932586 4.651370 4.780393 15 H 3.841880 3.368713 4.277814 5.327075 6.017005 16 H 4.566731 3.415148 3.783073 5.862907 6.930649 17 H 4.148255 2.839144 2.807137 5.174095 6.380791 18 H 4.130887 2.812183 2.756123 5.143309 6.357319 11 12 13 14 15 11 H 0.000000 12 O 2.260600 0.000000 13 H 3.350974 3.933188 0.000000 14 H 5.745409 5.729702 2.480426 0.000000 15 H 6.932794 6.069074 4.279948 2.461275 0.000000 16 H 7.700978 6.173612 5.876692 4.683383 2.369232 17 H 7.020072 5.228700 5.864116 5.314157 3.460972 18 H 6.990073 5.184010 5.866249 5.342398 3.501466 16 17 18 16 H 0.000000 17 H 1.763984 0.000000 18 H 1.764308 1.756976 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908415 -1.391241 0.000702 2 6 0 1.787234 -0.389751 -0.000944 3 6 0 2.039044 0.979183 -0.001127 4 6 0 1.001954 1.902707 0.000079 5 6 0 -0.313389 1.471422 0.000944 6 6 0 -0.577682 0.105035 0.000620 7 6 0 0.463585 -0.813300 -0.000185 8 1 0 0.221408 -1.868718 -0.000821 9 6 0 -1.966187 -0.424563 0.000318 10 8 0 -2.901365 0.544603 -0.000074 11 1 0 -3.758625 0.099222 -0.000767 12 8 0 -2.256975 -1.590558 -0.000532 13 1 0 -1.130195 2.177774 0.001381 14 1 0 1.223314 2.961043 -0.000091 15 1 0 3.064470 1.327638 -0.002329 16 1 0 3.877499 -0.897458 -0.036838 17 1 0 2.876803 -2.008689 0.898794 18 1 0 2.834202 -2.060124 -0.856912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6497726 0.9509247 0.7028184 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1360214203 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.89D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000073 0.000043 -0.007559 Ang= -0.87 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124620393 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032769 0.000018687 -0.000013186 2 6 0.000093017 0.000015186 0.000018389 3 6 -0.000104841 -0.000031457 -0.000003030 4 6 -0.000163239 0.000001403 -0.000024701 5 6 0.000311452 -0.000000617 -0.000040957 6 6 -0.000219275 -0.000040808 0.000130389 7 6 -0.000016641 0.000017519 -0.000051420 8 1 -0.000087067 0.000002170 0.000026887 9 6 -0.000227847 0.000119591 -0.000232801 10 8 0.000088540 -0.000039177 0.000200730 11 1 0.000118234 -0.000003291 -0.000051107 12 8 0.000226455 -0.000048702 -0.000002724 13 1 -0.000064656 0.000001132 0.000080194 14 1 0.000064562 0.000005490 0.000044936 15 1 0.000039472 0.000007468 -0.000056053 16 1 0.000035567 0.000019681 -0.000019607 17 1 -0.000039916 -0.000079580 -0.000003960 18 1 -0.000086589 0.000035304 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311452 RMS 0.000096962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214162 RMS 0.000059193 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 ITU= 0 0 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01500 0.02081 0.02089 0.02097 Eigenvalues --- 0.02117 0.02126 0.02133 0.02142 0.02242 Eigenvalues --- 0.02267 0.02568 0.03379 0.07105 0.07171 Eigenvalues --- 0.13200 0.15564 0.15992 0.15997 0.16004 Eigenvalues --- 0.16039 0.16402 0.16702 0.20923 0.21804 Eigenvalues --- 0.23337 0.23580 0.24841 0.26707 0.29828 Eigenvalues --- 0.31390 0.32182 0.32196 0.32632 0.33354 Eigenvalues --- 0.33411 0.33539 0.34172 0.37058 0.40660 Eigenvalues --- 0.43611 0.44491 0.45235 0.46030 0.47330 Eigenvalues --- 0.54023 0.57985 0.92406 RFO step: Lambda=-5.48293075D-05 EMin= 5.53751818D-08 Quartic linear search produced a step of -0.00149. Iteration 1 RMS(Cart)= 0.07322035 RMS(Int)= 0.05556985 Iteration 2 RMS(Cart)= 0.07179047 RMS(Int)= 0.00641010 Iteration 3 RMS(Cart)= 0.00670589 RMS(Int)= 0.00004313 Iteration 4 RMS(Cart)= 0.00004655 RMS(Int)= 0.00002253 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84090 0.00003 0.00000 -0.00021 -0.00021 2.84069 R2 2.05655 0.00005 0.00000 0.00080 0.00080 2.05735 R3 2.06042 0.00008 0.00000 0.00223 0.00223 2.06265 R4 2.06007 0.00006 0.00000 -0.00208 -0.00208 2.05799 R5 2.63031 -0.00003 0.00000 0.00146 0.00147 2.63178 R6 2.62627 0.00005 0.00000 0.00065 0.00065 2.62693 R7 2.62424 0.00005 0.00000 -0.00103 -0.00103 2.62321 R8 2.04660 0.00006 0.00000 0.00064 0.00064 2.04724 R9 2.61584 -0.00011 0.00000 0.00405 0.00404 2.61989 R10 2.04324 0.00008 0.00000 0.00058 0.00058 2.04382 R11 2.62996 0.00011 0.00000 -0.00127 -0.00128 2.62867 R12 2.04065 0.00008 0.00000 0.00077 0.00077 2.04142 R13 2.62364 0.00003 0.00000 0.00130 0.00130 2.62494 R14 2.80828 -0.00020 0.00000 0.00044 0.00044 2.80871 R15 2.04628 0.00006 0.00000 0.00025 0.00025 2.04654 R16 2.54506 0.00013 0.00000 -0.00079 -0.00079 2.54427 R17 2.27090 -0.00019 0.00000 -0.00356 -0.00356 2.26734 R18 1.82558 -0.00012 0.00000 -0.00353 -0.00353 1.82204 A1 1.94100 0.00000 0.00000 0.00329 0.00328 1.94429 A2 1.93535 -0.00003 0.00000 -0.00634 -0.00634 1.92901 A3 1.93597 -0.00003 0.00000 0.00112 0.00110 1.93708 A4 1.88723 0.00002 0.00000 -0.00163 -0.00163 1.88559 A5 1.88797 0.00002 0.00000 0.00713 0.00711 1.89507 A6 1.87398 0.00002 0.00000 -0.00356 -0.00357 1.87040 A7 2.11795 0.00001 0.00000 0.00186 0.00179 2.11974 A8 2.10283 0.00000 0.00000 -0.00250 -0.00257 2.10026 A9 2.06240 -0.00001 0.00000 0.00060 0.00056 2.06296 A10 2.11642 0.00003 0.00000 -0.00209 -0.00207 2.11435 A11 2.08028 -0.00003 0.00000 -0.00427 -0.00428 2.07600 A12 2.08648 0.00000 0.00000 0.00636 0.00635 2.09283 A13 2.09721 0.00002 0.00000 0.00072 0.00072 2.09793 A14 2.09215 0.00002 0.00000 0.00654 0.00653 2.09868 A15 2.09382 -0.00003 0.00000 -0.00726 -0.00727 2.08656 A16 2.07870 -0.00003 0.00000 0.00176 0.00175 2.08046 A17 2.11174 0.00009 0.00000 0.00279 0.00279 2.11453 A18 2.09274 -0.00007 0.00000 -0.00455 -0.00455 2.08819 A19 2.10248 0.00003 0.00000 -0.00329 -0.00329 2.09919 A20 2.12625 0.00002 0.00000 0.00287 0.00286 2.12911 A21 2.05446 -0.00005 0.00000 0.00042 0.00041 2.05488 A22 2.10915 -0.00004 0.00000 0.00230 0.00231 2.11147 A23 2.10604 0.00008 0.00000 0.00493 0.00492 2.11096 A24 2.06799 -0.00004 0.00000 -0.00723 -0.00725 2.06074 A25 1.97396 -0.00015 0.00000 0.00136 0.00128 1.97524 A26 2.17959 -0.00006 0.00000 0.00119 0.00111 2.18070 A27 2.12963 0.00021 0.00000 -0.00257 -0.00265 2.12699 A28 1.85919 -0.00005 0.00000 0.00102 0.00102 1.86021 D1 -0.03795 -0.00002 0.00000 -0.40641 -0.40640 -0.44435 D2 3.10544 -0.00002 0.00000 -0.38499 -0.38499 2.72045 D3 2.06266 -0.00002 0.00000 -0.41054 -0.41054 1.65212 D4 -1.07714 -0.00001 0.00000 -0.38912 -0.38913 -1.46627 D5 -2.13991 -0.00004 0.00000 -0.41840 -0.41840 -2.55831 D6 1.00347 -0.00003 0.00000 -0.39698 -0.39699 0.60648 D7 -3.13929 0.00000 0.00000 0.02600 0.02602 -3.11327 D8 0.00240 0.00000 0.00000 0.02761 0.02763 0.03003 D9 0.00055 0.00000 0.00000 0.00506 0.00505 0.00560 D10 -3.14094 0.00000 0.00000 0.00666 0.00666 -3.13429 D11 3.13965 0.00000 0.00000 -0.02260 -0.02257 3.11708 D12 -0.00260 -0.00001 0.00000 -0.02865 -0.02865 -0.03124 D13 -0.00021 0.00000 0.00000 -0.00184 -0.00185 -0.00205 D14 3.14073 0.00000 0.00000 -0.00790 -0.00792 3.13281 D15 -0.00046 0.00000 0.00000 -0.00481 -0.00480 -0.00526 D16 3.14159 0.00000 0.00000 0.00032 0.00034 -3.14125 D17 3.14103 0.00000 0.00000 -0.00642 -0.00642 3.13461 D18 -0.00010 0.00000 0.00000 -0.00129 -0.00128 -0.00138 D19 0.00003 0.00000 0.00000 0.00122 0.00122 0.00125 D20 -3.14105 0.00000 0.00000 0.00546 0.00546 -3.13559 D21 3.14116 0.00000 0.00000 -0.00390 -0.00388 3.13728 D22 0.00008 0.00000 0.00000 0.00033 0.00036 0.00044 D23 0.00031 0.00000 0.00000 0.00194 0.00194 0.00225 D24 -3.14065 0.00000 0.00000 0.00766 0.00765 -3.13300 D25 3.14139 0.00000 0.00000 -0.00224 -0.00223 3.13916 D26 0.00043 0.00000 0.00000 0.00347 0.00348 0.00391 D27 -0.00022 0.00000 0.00000 -0.00162 -0.00162 -0.00184 D28 -3.14117 0.00000 0.00000 0.00430 0.00428 -3.13689 D29 3.14077 0.00000 0.00000 -0.00711 -0.00709 3.13368 D30 -0.00018 0.00000 0.00000 -0.00119 -0.00119 -0.00137 D31 0.00038 -0.00003 0.00000 0.02002 0.02003 0.02041 D32 3.14102 0.00003 0.00000 -0.00322 -0.00324 3.13778 D33 -3.14060 -0.00003 0.00000 0.02559 0.02560 -3.11500 D34 0.00004 0.00003 0.00000 0.00234 0.00234 0.00238 D35 3.14103 0.00003 0.00000 -0.01119 -0.01117 3.12985 D36 0.00035 -0.00003 0.00000 0.01130 0.01128 0.01163 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.702645 0.001800 NO RMS Displacement 0.143520 0.001200 NO Predicted change in Energy=-5.402486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023991 0.007123 -0.003109 2 6 0 0.015441 0.010391 1.500091 3 6 0 1.198541 -0.031811 2.233607 4 6 0 1.182178 -0.062149 3.621322 5 6 0 -0.023701 -0.044488 4.305141 6 6 0 -1.212243 0.002351 3.583927 7 6 0 -1.188196 0.028303 2.195318 8 1 0 -2.134305 0.069152 1.669907 9 6 0 -2.538803 0.034360 4.253494 10 8 0 -2.454094 0.038529 5.597191 11 1 0 -3.358511 0.070647 5.929827 12 8 0 -3.594574 0.078718 3.685199 13 1 0 -0.054209 -0.062051 5.384840 14 1 0 2.109791 -0.094479 4.176504 15 1 0 2.143707 -0.039236 1.704211 16 1 0 0.956890 0.407970 -0.395914 17 1 0 -0.094374 -1.008799 -0.384263 18 1 0 -0.801239 0.597188 -0.399130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503228 0.000000 3 C 2.526655 1.392678 0.000000 4 C 3.805615 2.422016 1.388143 0.000000 5 C 4.308823 2.805860 2.405263 1.386385 0.000000 6 C 3.794091 2.418604 2.763405 2.395582 1.391034 7 C 2.510563 1.390109 2.387801 2.767733 2.410955 8 H 2.731497 2.157243 3.381688 3.850237 3.378168 9 C 4.968634 3.755791 4.248771 3.775534 2.516867 10 O 6.124153 4.783892 4.965922 4.139646 2.753742 11 H 6.829721 5.568639 5.868497 5.095555 3.711310 12 O 5.167471 4.220376 5.009320 4.779256 3.626381 13 H 5.388960 3.886048 3.391248 2.153752 1.080272 14 H 4.672264 3.400072 2.146894 1.081544 2.137951 15 H 2.722185 2.138608 1.083354 2.144850 3.385635 16 H 1.088704 2.153887 2.676973 4.050920 4.823504 17 H 1.091506 2.145133 3.078860 4.309344 4.788048 18 H 1.089042 2.149031 3.365421 4.531302 4.811078 6 7 8 9 10 6 C 0.000000 7 C 1.389060 0.000000 8 H 2.125590 1.082981 0.000000 9 C 1.486306 2.461760 2.615291 0.000000 10 O 2.365742 3.629786 3.940401 1.346371 0.000000 11 H 3.180311 4.319562 4.432335 1.866368 0.964183 12 O 2.385705 2.830714 2.488750 1.199825 2.226662 13 H 2.142073 3.386316 4.259664 2.731747 2.411359 14 H 3.375860 3.849272 4.931750 4.651016 4.781745 15 H 3.846747 3.368579 4.279523 5.331994 6.025041 16 H 4.550692 3.385266 3.733351 5.828932 6.905694 17 H 4.244830 2.987685 3.089160 5.345297 6.514826 18 H 4.048147 2.684124 2.517301 4.998281 6.244989 11 12 13 14 15 11 H 0.000000 12 O 2.257021 0.000000 13 H 3.351571 3.929730 0.000000 14 H 5.744887 5.728102 2.478714 0.000000 15 H 6.938466 6.071746 4.287002 2.473143 0.000000 16 H 7.664951 6.122069 5.887304 4.742219 2.453375 17 H 7.189403 5.476734 5.846408 5.147322 3.211041 18 H 6.846355 4.975267 5.869152 5.467076 3.674477 16 17 18 16 H 0.000000 17 H 1.764235 0.000000 18 H 1.768285 1.754728 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905482 -1.395436 0.004845 2 6 0 1.788384 -0.389725 -0.013355 3 6 0 2.043164 0.979450 -0.012793 4 6 0 1.006586 1.902578 0.003989 5 6 0 -0.311060 1.471571 0.014303 6 6 0 -0.578655 0.106528 0.009141 7 6 0 0.463810 -0.811401 -0.003471 8 1 0 0.214756 -1.865323 -0.011635 9 6 0 -1.967189 -0.423640 0.008748 10 8 0 -2.903590 0.543552 -0.011438 11 1 0 -3.758815 0.098409 -0.020746 12 8 0 -2.258415 -1.587557 0.000680 13 1 0 -1.129601 2.176498 0.021838 14 1 0 1.221075 2.962640 0.003873 15 1 0 3.070992 1.321522 -0.027359 16 1 0 3.819166 -0.981962 -0.418825 17 1 0 3.119774 -1.710894 1.027562 18 1 0 2.635560 -2.288406 -0.557079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6503103 0.9500643 0.7024077 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0937199479 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004255 -0.001314 0.000446 Ang= 0.51 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124580746 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327490 0.000016950 -0.000041609 2 6 -0.002359667 -0.000195444 0.000488587 3 6 -0.000309452 -0.000146412 -0.000255676 4 6 -0.000896436 0.000269110 0.001022679 5 6 0.000052167 -0.000072430 -0.000097572 6 6 0.000957650 -0.000871903 -0.000122881 7 6 -0.000140805 0.000212244 0.000030401 8 1 0.000428336 -0.000101801 -0.000583491 9 6 0.002055275 0.003165392 0.001179318 10 8 0.002555403 -0.001141608 0.000327973 11 1 -0.001584657 0.000027771 0.000502256 12 8 -0.002456811 -0.001146164 -0.002173404 13 1 0.000522000 -0.000044448 -0.000117928 14 1 0.000248565 0.000034331 -0.000693513 15 1 0.000246253 -0.000070984 0.000525991 16 1 0.000008294 -0.000256121 -0.000067198 17 1 0.000724189 -0.000072821 -0.000017360 18 1 0.000277186 0.000394336 0.000093427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165392 RMS 0.000969895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003165620 RMS 0.000649111 Search for a local minimum. Step number 12 out of a maximum of 92 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 11 12 DE= 3.96D-05 DEPred=-5.40D-05 R=-7.34D-01 Trust test=-7.34D-01 RLast= 9.85D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00010 0.00526 0.01525 0.02084 0.02091 Eigenvalues --- 0.02116 0.02123 0.02126 0.02143 0.02148 Eigenvalues --- 0.02252 0.02268 0.02590 0.07037 0.07604 Eigenvalues --- 0.10143 0.15536 0.15996 0.16004 0.16006 Eigenvalues --- 0.16028 0.16678 0.17112 0.21096 0.21711 Eigenvalues --- 0.23336 0.23575 0.24340 0.26683 0.27460 Eigenvalues --- 0.30057 0.31508 0.32190 0.32258 0.32685 Eigenvalues --- 0.33362 0.33511 0.33545 0.36837 0.41176 Eigenvalues --- 0.43541 0.44422 0.45962 0.46108 0.47867 Eigenvalues --- 0.54492 0.61295 0.98619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.28898083D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.27661 0.72339 Iteration 1 RMS(Cart)= 0.04432517 RMS(Int)= 0.00208351 Iteration 2 RMS(Cart)= 0.00218596 RMS(Int)= 0.00016461 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00016458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84069 0.00002 0.00015 0.00338 0.00354 2.84423 R2 2.05735 -0.00005 -0.00058 0.00368 0.00310 2.06045 R3 2.06265 -0.00001 -0.00161 0.00710 0.00548 2.06813 R4 2.05799 -0.00005 0.00151 0.00405 0.00555 2.06354 R5 2.63178 0.00010 -0.00106 -0.00413 -0.00519 2.62659 R6 2.62693 -0.00121 -0.00047 0.00426 0.00378 2.63070 R7 2.62321 -0.00059 0.00074 0.00137 0.00211 2.62532 R8 2.04724 -0.00004 -0.00046 0.00507 0.00460 2.05185 R9 2.61989 -0.00134 -0.00293 -0.01015 -0.01307 2.60682 R10 2.04382 -0.00014 -0.00042 0.00659 0.00617 2.04999 R11 2.62867 -0.00002 0.00093 0.00972 0.01065 2.63933 R12 2.04142 -0.00013 -0.00056 0.00650 0.00594 2.04736 R13 2.62494 0.00035 -0.00094 0.00340 0.00245 2.62740 R14 2.80871 -0.00054 -0.00032 -0.01343 -0.01375 2.79496 R15 2.04654 -0.00010 -0.00018 0.00456 0.00438 2.05092 R16 2.54427 0.00085 0.00057 0.01434 0.01491 2.55918 R17 2.26734 0.00317 0.00258 -0.01134 -0.00876 2.25858 R18 1.82204 0.00168 0.00256 -0.01035 -0.00779 1.81425 A1 1.94429 -0.00009 -0.00238 0.00232 -0.00005 1.94424 A2 1.92901 0.00008 0.00459 -0.01106 -0.00649 1.92252 A3 1.93708 0.00003 -0.00080 -0.00563 -0.00643 1.93065 A4 1.88559 -0.00039 0.00118 0.00384 0.00502 1.89062 A5 1.89507 -0.00008 -0.00514 0.01091 0.00579 1.90086 A6 1.87040 0.00046 0.00259 0.00010 0.00266 1.87307 A7 2.11974 -0.00131 -0.00129 0.00234 0.00110 2.12084 A8 2.10026 0.00141 0.00186 -0.00100 0.00092 2.10117 A9 2.06296 -0.00009 -0.00041 -0.00159 -0.00197 2.06099 A10 2.11435 0.00054 0.00150 0.00364 0.00513 2.11948 A11 2.07600 0.00034 0.00310 -0.00877 -0.00567 2.07033 A12 2.09283 -0.00089 -0.00460 0.00513 0.00054 2.09337 A13 2.09793 -0.00010 -0.00052 0.00120 0.00068 2.09861 A14 2.09868 -0.00066 -0.00473 0.00891 0.00418 2.10286 A15 2.08656 0.00077 0.00526 -0.01011 -0.00485 2.08170 A16 2.08046 -0.00037 -0.00127 -0.00084 -0.00210 2.07836 A17 2.11453 -0.00033 -0.00202 0.02647 0.02445 2.13898 A18 2.08819 0.00069 0.00329 -0.02565 -0.02235 2.06584 A19 2.09919 0.00069 0.00238 -0.00058 0.00180 2.10098 A20 2.12911 -0.00053 -0.00207 0.00575 0.00369 2.13279 A21 2.05488 -0.00016 -0.00030 -0.00519 -0.00549 2.04939 A22 2.11147 -0.00067 -0.00167 -0.00185 -0.00353 2.10793 A23 2.11096 -0.00041 -0.00356 0.02032 0.01678 2.12774 A24 2.06074 0.00108 0.00524 -0.01850 -0.01324 2.04750 A25 1.97524 -0.00081 -0.00092 -0.01448 -0.01622 1.95902 A26 2.18070 -0.00046 -0.00080 -0.00016 -0.00176 2.17894 A27 2.12699 0.00130 0.00191 0.01592 0.01701 2.14400 A28 1.86021 -0.00019 -0.00074 -0.00072 -0.00146 1.85875 D1 -0.44435 0.00015 0.29398 -0.18414 0.10983 -0.33451 D2 2.72045 0.00008 0.27849 -0.17149 0.10700 2.82745 D3 1.65212 -0.00035 0.29698 -0.18518 0.11179 1.76391 D4 -1.46627 -0.00042 0.28149 -0.17252 0.10896 -1.35731 D5 -2.55831 0.00029 0.30266 -0.19575 0.10693 -2.45138 D6 0.60648 0.00023 0.28718 -0.18310 0.10410 0.71058 D7 -3.11327 -0.00012 -0.01883 0.01422 -0.00462 -3.11789 D8 0.03003 -0.00008 -0.01999 0.01608 -0.00392 0.02610 D9 0.00560 -0.00004 -0.00365 0.00183 -0.00182 0.00378 D10 -3.13429 0.00001 -0.00481 0.00369 -0.00112 -3.13541 D11 3.11708 0.00002 0.01633 -0.01275 0.00356 3.12064 D12 -0.03124 0.00010 0.02072 -0.01718 0.00354 -0.02770 D13 -0.00205 -0.00003 0.00134 -0.00055 0.00078 -0.00127 D14 3.13281 0.00005 0.00573 -0.00498 0.00077 3.13357 D15 -0.00526 0.00010 0.00347 -0.00069 0.00279 -0.00247 D16 -3.14125 0.00003 -0.00025 0.00144 0.00118 -3.14008 D17 3.13461 0.00005 0.00465 -0.00257 0.00207 3.13668 D18 -0.00138 -0.00002 0.00092 -0.00045 0.00046 -0.00092 D19 0.00125 -0.00008 -0.00088 -0.00177 -0.00265 -0.00140 D20 -3.13559 -0.00007 -0.00395 0.00208 -0.00186 -3.13745 D21 3.13728 -0.00002 0.00281 -0.00381 -0.00102 3.13625 D22 0.00044 -0.00001 -0.00026 0.00003 -0.00024 0.00021 D23 0.00225 0.00001 -0.00140 0.00302 0.00162 0.00387 D24 -3.13300 -0.00002 -0.00553 0.00757 0.00204 -3.13096 D25 3.13916 0.00000 0.00161 -0.00063 0.00099 3.14015 D26 0.00391 -0.00003 -0.00252 0.00393 0.00142 0.00532 D27 -0.00184 0.00004 0.00117 -0.00187 -0.00069 -0.00253 D28 -3.13689 -0.00003 -0.00310 0.00230 -0.00079 -3.13768 D29 3.13368 0.00007 0.00513 -0.00619 -0.00107 3.13261 D30 -0.00137 0.00000 0.00086 -0.00203 -0.00117 -0.00254 D31 0.02041 -0.00088 -0.01449 -0.03251 -0.04684 -0.02643 D32 3.13778 0.00080 0.00234 0.02718 0.02938 -3.11603 D33 -3.11500 -0.00091 -0.01852 -0.02808 -0.04645 3.12174 D34 0.00238 0.00077 -0.00169 0.03161 0.02977 0.03215 D35 3.12985 0.00082 0.00808 0.02863 0.03698 -3.11635 D36 0.01163 -0.00077 -0.00816 -0.02875 -0.03718 -0.02555 Item Value Threshold Converged? Maximum Force 0.003166 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.206574 0.001800 NO RMS Displacement 0.044493 0.001200 NO Predicted change in Energy=-8.526734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027399 0.001132 -0.006132 2 6 0 0.014443 0.010812 1.498881 3 6 0 1.192356 -0.025303 2.235852 4 6 0 1.177713 -0.044380 3.624906 5 6 0 -0.020925 -0.024684 4.307410 6 6 0 -1.214160 0.016274 3.582700 7 6 0 -1.192310 0.032225 2.192605 8 1 0 -2.148204 0.068005 1.679907 9 6 0 -2.536818 0.052725 4.243596 10 8 0 -2.436831 0.008269 5.593428 11 1 0 -3.334582 0.012970 5.933624 12 8 0 -3.586055 0.063254 3.671353 13 1 0 -0.075957 -0.034690 5.389382 14 1 0 2.106511 -0.071143 4.184753 15 1 0 2.138714 -0.036325 1.703664 16 1 0 1.000630 0.298656 -0.397475 17 1 0 -0.201174 -1.002197 -0.378710 18 1 0 -0.734463 0.676119 -0.401580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505100 0.000000 3 C 2.526720 1.389931 0.000000 4 C 3.809164 2.424092 1.389262 0.000000 5 C 4.313889 2.808975 2.400708 1.379468 0.000000 6 C 3.797553 2.419049 2.758088 2.393014 1.396672 7 C 2.514577 1.392108 2.385751 2.770264 2.418218 8 H 2.753261 2.170964 3.387790 3.854526 3.381963 9 C 4.963673 3.747552 4.236019 3.766954 2.517892 10 O 6.117806 4.772218 4.944233 4.116161 2.737066 11 H 6.825229 5.557240 5.845353 5.068952 3.691384 12 O 5.156045 4.205469 4.990162 4.765210 3.622492 13 H 5.396623 3.891817 3.399038 2.164522 1.083417 14 H 4.678830 3.405492 2.153137 1.084809 2.131475 15 H 2.717068 2.134639 1.085790 2.148199 3.382849 16 H 1.090344 2.156753 2.660098 4.040864 4.825356 17 H 1.094408 2.144301 3.119644 4.341391 4.790379 18 H 1.091980 2.148312 3.340759 4.515321 4.814026 6 7 8 9 10 6 C 0.000000 7 C 1.390358 0.000000 8 H 2.120314 1.085298 0.000000 9 C 1.479031 2.452485 2.593020 0.000000 10 O 2.353299 3.621464 3.924604 1.354260 0.000000 11 H 3.165919 4.311023 4.416404 1.869279 0.960058 12 O 2.374015 2.813836 2.456277 1.195187 2.240114 13 H 2.135932 3.386754 4.250289 2.715935 2.370065 14 H 3.375940 3.855069 4.939252 4.645353 4.757377 15 H 3.843866 3.367415 4.288253 5.321633 6.005653 16 H 4.563642 3.404186 3.779401 5.840681 6.913131 17 H 4.213809 2.943474 3.028888 5.285243 6.456441 18 H 4.066938 2.711829 2.588639 5.021430 6.267711 11 12 13 14 15 11 H 0.000000 12 O 2.276760 0.000000 13 H 3.304105 3.909221 0.000000 14 H 5.715866 5.717250 2.493116 0.000000 15 H 6.917511 6.054312 4.299917 2.481543 0.000000 16 H 7.678443 6.135834 5.895581 4.728270 2.412930 17 H 7.119997 5.384758 5.850011 5.197833 3.277845 18 H 6.880057 5.009587 5.871466 5.446465 3.632461 16 17 18 16 H 0.000000 17 H 1.771130 0.000000 18 H 1.775681 1.761155 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911548 -1.385128 0.012420 2 6 0 1.786885 -0.385143 -0.009678 3 6 0 2.031106 0.983160 -0.006254 4 6 0 0.991541 1.904732 0.001414 5 6 0 -0.318904 1.473845 0.002881 6 6 0 -0.582539 0.102304 -0.005144 7 6 0 0.462661 -0.814555 -0.009840 8 1 0 0.201121 -1.867821 -0.019809 9 6 0 -1.960322 -0.435372 -0.017458 10 8 0 -2.893671 0.545408 0.013338 11 1 0 -3.748300 0.108186 0.025929 12 8 0 -2.240119 -1.597210 0.000415 13 1 0 -1.157963 2.159241 0.004981 14 1 0 1.199863 2.969351 0.002579 15 1 0 3.060755 1.327730 -0.011997 16 1 0 3.852081 -0.933026 -0.303572 17 1 0 3.043272 -1.782126 1.023741 18 1 0 2.687630 -2.230183 -0.641921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6438340 0.9556441 0.7050139 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.4790721674 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001138 0.000411 -0.001719 Ang= -0.24 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124022736 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001472937 -0.000828039 0.000523855 2 6 -0.003998938 -0.000242207 -0.000513086 3 6 0.002734976 0.000001860 -0.001455107 4 6 0.004726412 -0.000246603 0.001995544 5 6 -0.009793152 0.000486274 0.001698658 6 6 0.007484586 0.002214104 -0.004376997 7 6 -0.000527964 0.000495371 0.002569737 8 1 0.002595227 -0.000107566 -0.001390595 9 6 0.009009909 -0.007933611 0.008655215 10 8 0.001402504 0.002387724 -0.005821712 11 1 -0.005423905 0.000032085 0.002542480 12 8 -0.009191320 0.003015785 -0.001615964 13 1 0.003072410 -0.000016644 -0.002267650 14 1 -0.001135685 0.000026992 -0.002508034 15 1 -0.000960350 -0.000020669 0.001708991 16 1 -0.001368522 -0.000412931 0.000192790 17 1 0.001027110 0.002018494 -0.000000703 18 1 0.001819638 -0.000870417 0.000062578 ------------------------------------------------------------------- Cartesian Forces: Max 0.009793152 RMS 0.003549364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008883315 RMS 0.001973266 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 13 11 DE= 5.98D-04 DEPred=-8.53D-05 R=-7.01D+00 Trust test=-7.01D+00 RLast= 7.26D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94532. Iteration 1 RMS(Cart)= 0.07173152 RMS(Int)= 0.02227925 Iteration 2 RMS(Cart)= 0.02902306 RMS(Int)= 0.00103028 Iteration 3 RMS(Cart)= 0.00107336 RMS(Int)= 0.00000480 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000471 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84423 -0.00079 -0.00314 0.00000 -0.00314 2.84108 R2 2.06045 -0.00139 -0.00368 0.00000 -0.00368 2.05677 R3 2.06813 -0.00207 -0.00729 0.00000 -0.00729 2.06084 R4 2.06354 -0.00184 -0.00328 0.00000 -0.00328 2.06026 R5 2.62659 0.00100 0.00352 0.00000 0.00352 2.63011 R6 2.63070 -0.00189 -0.00419 0.00000 -0.00419 2.62651 R7 2.62532 -0.00086 -0.00103 0.00000 -0.00103 2.62430 R8 2.05185 -0.00168 -0.00496 0.00000 -0.00496 2.04689 R9 2.60682 0.00313 0.00853 0.00000 0.00853 2.61535 R10 2.04999 -0.00227 -0.00638 0.00000 -0.00638 2.04361 R11 2.63933 -0.00261 -0.00886 0.00000 -0.00886 2.63047 R12 2.04736 -0.00242 -0.00635 0.00000 -0.00635 2.04101 R13 2.62740 -0.00087 -0.00355 0.00000 -0.00355 2.62385 R14 2.79496 0.00540 0.01258 0.00000 0.01258 2.80755 R15 2.05092 -0.00163 -0.00438 0.00000 -0.00438 2.04654 R16 2.55918 -0.00368 -0.01334 0.00000 -0.01334 2.54584 R17 2.25858 0.00888 0.01165 0.00000 0.01165 2.27023 R18 1.81425 0.00599 0.01071 0.00000 0.01071 1.82496 A1 1.94424 -0.00011 -0.00306 0.00000 -0.00306 1.94118 A2 1.92252 0.00100 0.01213 0.00000 0.01213 1.93465 A3 1.93065 0.00081 0.00503 0.00000 0.00504 1.93569 A4 1.89062 -0.00075 -0.00321 0.00000 -0.00321 1.88741 A5 1.90086 -0.00070 -0.01219 0.00000 -0.01219 1.88867 A6 1.87307 -0.00030 0.00086 0.00000 0.00087 1.87393 A7 2.12084 -0.00100 -0.00273 0.00000 -0.00273 2.11812 A8 2.10117 0.00063 0.00157 0.00000 0.00157 2.10274 A9 2.06099 0.00038 0.00133 0.00000 0.00133 2.06232 A10 2.11948 -0.00067 -0.00289 0.00000 -0.00289 2.11659 A11 2.07033 0.00140 0.00941 0.00000 0.00941 2.07974 A12 2.09337 -0.00073 -0.00651 0.00000 -0.00651 2.08686 A13 2.09861 -0.00059 -0.00132 0.00000 -0.00132 2.09729 A14 2.10286 -0.00128 -0.01013 0.00000 -0.01013 2.09274 A15 2.08170 0.00188 0.01146 0.00000 0.01146 2.09316 A16 2.07836 0.00020 0.00033 0.00000 0.00033 2.07868 A17 2.13898 -0.00311 -0.02575 0.00000 -0.02575 2.11323 A18 2.06584 0.00291 0.02543 0.00000 0.02543 2.09127 A19 2.10098 0.00003 0.00141 0.00000 0.00141 2.10240 A20 2.13279 -0.00088 -0.00619 0.00000 -0.00619 2.12660 A21 2.04939 0.00085 0.00479 0.00000 0.00479 2.05418 A22 2.10793 0.00066 0.00115 0.00000 0.00115 2.10909 A23 2.12774 -0.00286 -0.02051 0.00000 -0.02051 2.10723 A24 2.04750 0.00220 0.01937 0.00000 0.01937 2.06687 A25 1.95902 0.00389 0.01412 0.00000 0.01415 1.97317 A26 2.17894 0.00151 0.00061 0.00000 0.00064 2.17957 A27 2.14400 -0.00523 -0.01358 0.00000 -0.01356 2.13044 A28 1.85875 0.00078 0.00042 0.00000 0.00042 1.85917 D1 -0.33451 0.00002 0.28035 0.00000 0.28035 -0.05416 D2 2.82745 -0.00006 0.26278 0.00000 0.26278 3.09024 D3 1.76391 -0.00033 0.28241 0.00000 0.28241 2.04633 D4 -1.35731 -0.00041 0.26485 0.00000 0.26485 -1.09246 D5 -2.45138 0.00043 0.29444 0.00000 0.29444 -2.15694 D6 0.71058 0.00035 0.27688 0.00000 0.27687 0.98745 D7 -3.11789 -0.00007 -0.02023 0.00000 -0.02023 -3.13812 D8 0.02610 -0.00005 -0.02241 0.00000 -0.02241 0.00369 D9 0.00378 0.00001 -0.00306 0.00000 -0.00306 0.00072 D10 -3.13541 0.00002 -0.00524 0.00000 -0.00523 -3.14064 D11 3.12064 -0.00005 0.01797 0.00000 0.01797 3.13861 D12 -0.02770 0.00013 0.02373 0.00000 0.02373 -0.00397 D13 -0.00127 -0.00010 0.00101 0.00000 0.00101 -0.00026 D14 3.13357 0.00008 0.00676 0.00000 0.00677 3.14034 D15 -0.00247 0.00002 0.00190 0.00000 0.00190 -0.00057 D16 -3.14008 -0.00001 -0.00143 0.00000 -0.00144 -3.14151 D17 3.13668 0.00001 0.00411 0.00000 0.00411 3.14079 D18 -0.00092 -0.00002 0.00077 0.00000 0.00077 -0.00015 D19 -0.00140 0.00004 0.00134 0.00000 0.00135 -0.00005 D20 -3.13745 -0.00007 -0.00341 0.00000 -0.00341 -3.14085 D21 3.13625 0.00006 0.00464 0.00000 0.00463 3.14089 D22 0.00021 -0.00005 -0.00012 0.00000 -0.00012 0.00009 D23 0.00387 -0.00013 -0.00336 0.00000 -0.00336 0.00051 D24 -3.13096 -0.00025 -0.00916 0.00000 -0.00916 -3.14012 D25 3.14015 -0.00004 0.00117 0.00000 0.00117 3.14132 D26 0.00532 -0.00015 -0.00463 0.00000 -0.00463 0.00069 D27 -0.00253 0.00016 0.00219 0.00000 0.00219 -0.00035 D28 -3.13768 0.00001 -0.00330 0.00000 -0.00330 -3.14098 D29 3.13261 0.00026 0.00772 0.00000 0.00771 3.14032 D30 -0.00254 0.00011 0.00223 0.00000 0.00223 -0.00031 D31 -0.02643 0.00182 0.02534 0.00000 0.02534 -0.00109 D32 -3.11603 -0.00181 -0.02471 0.00000 -0.02471 -3.14073 D33 3.12174 0.00171 0.01971 0.00000 0.01970 3.14144 D34 0.03215 -0.00192 -0.03035 0.00000 -0.03034 0.00180 D35 -3.11635 -0.00191 -0.02440 0.00000 -0.02441 -3.14075 D36 -0.02555 0.00187 0.02449 0.00000 0.02450 -0.00105 Item Value Threshold Converged? Maximum Force 0.008883 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.468528 0.001800 NO RMS Displacement 0.098594 0.001200 NO Predicted change in Energy=-2.590696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024814 0.000387 -0.003420 2 6 0 0.011887 0.001459 1.499961 3 6 0 1.194089 -0.003082 2.234446 4 6 0 1.180015 -0.006200 3.623090 5 6 0 -0.023524 -0.004139 4.306391 6 6 0 -1.212722 0.001143 3.582927 7 6 0 -1.191967 0.003697 2.194603 8 1 0 -2.136584 0.008396 1.664960 9 6 0 -2.538354 0.005460 4.253715 10 8 0 -2.449417 0.002339 5.597971 11 1 0 -3.355110 0.004764 5.933143 12 8 0 -3.596311 0.009232 3.684543 13 1 0 -0.051685 -0.005827 5.386080 14 1 0 2.111944 -0.009638 4.171718 15 1 0 2.141560 -0.003980 1.709519 16 1 0 1.041490 0.050722 -0.388697 17 1 0 -0.442267 -0.903974 -0.394910 18 1 0 -0.531570 0.850960 -0.397874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503437 0.000000 3 C 2.524927 1.391794 0.000000 4 C 3.806062 2.423274 1.388719 0.000000 5 C 4.310084 2.806659 2.403235 1.383984 0.000000 6 C 3.793860 2.416281 2.758833 2.393085 1.391984 7 C 2.512344 1.389891 2.386398 2.768929 2.413497 8 H 2.730421 2.154809 3.379028 3.851534 3.382652 9 C 4.969211 3.753253 4.243660 3.771484 2.515399 10 O 6.123513 4.780346 4.958676 4.131950 2.748304 11 H 6.831302 5.566847 5.863074 5.089580 3.707541 12 O 5.168529 4.218003 5.005084 4.776747 3.626524 13 H 5.390046 3.886646 3.388917 2.150633 1.080058 14 H 4.667760 3.398330 2.143717 1.081433 2.139718 15 H 2.723011 2.139965 1.083167 2.141571 3.381026 16 H 1.088394 2.151636 2.628129 4.014582 4.814677 17 H 1.090549 2.148627 3.225334 4.425169 4.804922 18 H 1.090244 2.149133 3.261348 4.453357 4.808265 6 7 8 9 10 6 C 0.000000 7 C 1.388481 0.000000 8 H 2.128889 1.082980 0.000000 9 C 1.485690 2.460225 2.619748 0.000000 10 O 2.364280 3.628237 3.945438 1.347198 0.000000 11 H 3.180150 4.319244 4.438716 1.867503 0.965725 12 O 2.385768 2.828573 2.491890 1.201352 2.230835 13 H 2.144625 3.389079 4.265412 2.732379 2.407090 14 H 3.376418 3.850323 4.932966 4.651045 4.779159 15 H 3.841990 3.368644 4.278394 5.326783 6.016409 16 H 4.567026 3.415257 3.784105 5.862535 6.930294 17 H 4.151629 2.844555 2.818899 5.179804 6.384722 18 H 4.127097 2.806228 2.746137 5.136081 6.352043 11 12 13 14 15 11 H 0.000000 12 O 2.261504 0.000000 13 H 3.348433 3.931899 0.000000 14 H 5.743824 5.729038 2.481126 0.000000 15 H 6.931988 6.068283 4.281055 2.462383 0.000000 16 H 7.700511 6.172698 5.877609 4.684752 2.369738 17 H 7.025291 5.236781 5.863367 5.308288 3.451778 18 H 6.983566 5.173709 5.866728 5.348828 3.509651 16 17 18 16 H 0.000000 17 H 1.764374 0.000000 18 H 1.764931 1.757207 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908601 -1.390902 0.001348 2 6 0 1.787221 -0.389492 -0.001417 3 6 0 2.038615 0.979409 -0.001406 4 6 0 1.001389 1.902826 0.000155 5 6 0 -0.313686 1.471561 0.001054 6 6 0 -0.577942 0.104891 0.000311 7 6 0 0.463541 -0.813364 -0.000706 8 1 0 0.220308 -1.868675 -0.001851 9 6 0 -1.965862 -0.425158 -0.000650 10 8 0 -2.900965 0.544649 0.000644 11 1 0 -3.758088 0.099717 0.000655 12 8 0 -2.256056 -1.590934 -0.000469 13 1 0 -1.131723 2.176784 0.001586 14 1 0 1.222038 2.961510 0.000056 15 1 0 3.064274 1.327652 -0.002854 16 1 0 3.877376 -0.897687 -0.051709 17 1 0 2.885375 -1.997076 0.907610 18 1 0 2.825336 -2.070571 -0.847033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6494332 0.9511781 0.7029339 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1535878519 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.89D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 -0.000052 -0.000069 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003028 0.000884 0.001196 Ang= -0.39 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124622779 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042168 0.000000778 0.000012073 2 6 -0.000081085 -0.000003523 -0.000009729 3 6 0.000038878 -0.000031627 -0.000093851 4 6 0.000093940 -0.000009620 0.000109862 5 6 -0.000217062 0.000013298 0.000053579 6 6 0.000185747 0.000086305 -0.000133204 7 6 -0.000057717 0.000042732 0.000104398 8 1 0.000061441 0.000001438 -0.000052142 9 6 0.000275601 -0.000309818 0.000256121 10 8 0.000157958 0.000085462 -0.000143163 11 1 -0.000178695 -0.000002465 0.000085659 12 8 -0.000274342 0.000116084 -0.000079563 13 1 0.000098427 0.000004173 -0.000050860 14 1 -0.000004145 0.000004991 -0.000094674 15 1 -0.000019509 0.000008796 0.000042602 16 1 -0.000053557 0.000024487 -0.000015494 17 1 0.000034139 0.000025121 0.000006423 18 1 -0.000017850 -0.000056611 0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309818 RMS 0.000108064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293252 RMS 0.000056544 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 14 ITU= 0 -1 -1 0 0 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00324 0.00000 0.01500 0.02069 0.02084 Eigenvalues --- 0.02091 0.02116 0.02126 0.02134 0.02142 Eigenvalues --- 0.02239 0.02266 0.02560 0.05146 0.07096 Eigenvalues --- 0.07287 0.14232 0.15600 0.15988 0.15993 Eigenvalues --- 0.16003 0.16047 0.16566 0.16858 0.21695 Eigenvalues --- 0.23093 0.23409 0.23781 0.25168 0.27339 Eigenvalues --- 0.31145 0.32171 0.32186 0.32420 0.32930 Eigenvalues --- 0.33354 0.33486 0.33521 0.36482 0.40712 Eigenvalues --- 0.42249 0.43314 0.44577 0.46038 0.46755 Eigenvalues --- 0.54001 0.57936 0.89962 RFO step: Lambda=-3.24595578D-03 EMin=-3.24089236D-03 I= 1 Eig= -3.24D-03 Dot1= -2.02D-05 I= 1 Stepn= -1.58D-01 RXN= 1.58D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.02D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.58D-01 in eigenvector direction(s). Step.Grad= 4.62D-05. Quartic linear search produced a step of 0.20567. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02364509 RMS(Int)= 0.00037185 Iteration 2 RMS(Cart)= 0.00042919 RMS(Int)= 0.00006849 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84108 -0.00002 0.00004 -0.00147 -0.00143 2.83965 R2 2.05677 -0.00003 0.00004 -0.00073 -0.00069 2.05608 R3 2.06084 -0.00005 0.00009 0.00562 0.00571 2.06655 R4 2.06026 -0.00005 0.00004 0.00570 0.00574 2.06600 R5 2.63011 0.00002 -0.00004 0.00533 0.00525 2.63536 R6 2.62651 -0.00005 0.00005 -0.00427 -0.00420 2.62231 R7 2.62430 0.00002 0.00001 -0.00622 -0.00626 2.61804 R8 2.04689 -0.00004 0.00006 0.00363 0.00369 2.05058 R9 2.61535 0.00005 -0.00010 0.01061 0.01049 2.62584 R10 2.04361 -0.00005 0.00008 0.00257 0.00265 2.04626 R11 2.63047 -0.00004 0.00011 -0.02431 -0.02417 2.60630 R12 2.04101 -0.00005 0.00008 0.00121 0.00129 2.04230 R13 2.62385 -0.00004 0.00004 -0.00747 -0.00738 2.61647 R14 2.80755 0.00009 -0.00015 0.02557 0.02542 2.83297 R15 2.04654 -0.00003 0.00005 -0.00077 -0.00071 2.04582 R16 2.54584 -0.00009 0.00016 0.00182 0.00198 2.54782 R17 2.27023 0.00029 -0.00014 0.00562 0.00548 2.27571 R18 1.82496 0.00021 -0.00013 -0.01255 -0.01268 1.81228 A1 1.94118 0.00002 0.00004 0.00462 0.00465 1.94583 A2 1.93465 0.00001 -0.00014 0.00502 0.00485 1.93950 A3 1.93569 0.00002 -0.00006 0.00525 0.00517 1.94085 A4 1.88741 -0.00002 0.00004 -0.00869 -0.00866 1.87875 A5 1.88867 -0.00002 0.00015 -0.00851 -0.00837 1.88030 A6 1.87393 -0.00001 -0.00001 0.00159 0.00154 1.87548 A7 2.11812 0.00001 0.00003 -0.00145 -0.00141 2.11670 A8 2.10274 -0.00002 -0.00002 0.00568 0.00567 2.10841 A9 2.06232 0.00001 -0.00002 -0.00424 -0.00428 2.05805 A10 2.11659 -0.00001 0.00003 0.00997 0.00991 2.12650 A11 2.07974 0.00005 -0.00011 0.01641 0.01635 2.09608 A12 2.08686 -0.00004 0.00008 -0.02638 -0.02626 2.06060 A13 2.09729 -0.00002 0.00002 -0.00429 -0.00435 2.09294 A14 2.09274 -0.00005 0.00012 -0.02101 -0.02085 2.07188 A15 2.09316 0.00007 -0.00014 0.02530 0.02520 2.11836 A16 2.07868 -0.00001 0.00000 -0.01757 -0.01756 2.06112 A17 2.11323 -0.00008 0.00031 -0.02430 -0.02400 2.08923 A18 2.09127 0.00009 -0.00030 0.04188 0.04156 2.13283 A19 2.10240 0.00003 -0.00002 0.03344 0.03351 2.13591 A20 2.12660 -0.00003 0.00007 -0.02234 -0.02231 2.10429 A21 2.05418 0.00000 -0.00006 -0.01110 -0.01120 2.04299 A22 2.10909 0.00000 -0.00001 -0.01729 -0.01724 2.09185 A23 2.10723 -0.00009 0.00024 -0.02204 -0.02183 2.08540 A24 2.06687 0.00009 -0.00023 0.03933 0.03907 2.10593 A25 1.97317 0.00006 -0.00016 -0.03009 -0.03028 1.94289 A26 2.17957 0.00003 0.00000 -0.04566 -0.04569 2.13389 A27 2.13044 -0.00008 0.00017 0.07578 0.07592 2.20636 A28 1.85917 -0.00001 0.00000 -0.02830 -0.02830 1.83087 D1 -0.05416 -0.00003 -0.00333 -0.02791 -0.03126 -0.08542 D2 3.09024 -0.00002 -0.00313 -0.02301 -0.02613 3.06411 D3 2.04633 -0.00003 -0.00336 -0.03244 -0.03582 2.01051 D4 -1.09246 -0.00003 -0.00315 -0.02754 -0.03069 -1.12315 D5 -2.15694 -0.00003 -0.00350 -0.02379 -0.02729 -2.18423 D6 0.98745 -0.00003 -0.00329 -0.01889 -0.02216 0.96530 D7 -3.13812 0.00001 0.00024 0.00300 0.00323 -3.13490 D8 0.00369 0.00000 0.00027 0.00257 0.00281 0.00650 D9 0.00072 0.00000 0.00004 -0.00178 -0.00175 -0.00102 D10 -3.14064 0.00000 0.00006 -0.00221 -0.00216 3.14038 D11 3.13861 -0.00001 -0.00021 -0.00183 -0.00207 3.13654 D12 -0.00397 0.00000 -0.00028 -0.00357 -0.00383 -0.00780 D13 -0.00026 0.00000 -0.00001 0.00291 0.00289 0.00262 D14 3.14034 0.00000 -0.00008 0.00117 0.00112 3.14147 D15 -0.00057 0.00000 -0.00002 -0.00118 -0.00121 -0.00179 D16 -3.14151 0.00000 0.00002 0.00059 0.00058 -3.14093 D17 3.14079 0.00000 -0.00005 -0.00074 -0.00080 3.13999 D18 -0.00015 0.00000 -0.00001 0.00103 0.00099 0.00085 D19 -0.00005 0.00000 -0.00002 0.00300 0.00296 0.00291 D20 -3.14085 0.00000 0.00004 0.00112 0.00120 -3.13965 D21 3.14089 0.00000 -0.00006 0.00121 0.00110 -3.14120 D22 0.00009 0.00000 0.00000 -0.00066 -0.00066 -0.00058 D23 0.00051 0.00000 0.00004 -0.00186 -0.00182 -0.00131 D24 -3.14012 -0.00001 0.00011 -0.00192 -0.00180 3.14126 D25 3.14132 0.00000 -0.00001 -0.00004 -0.00004 3.14128 D26 0.00069 0.00000 0.00005 -0.00010 -0.00003 0.00066 D27 -0.00035 0.00001 -0.00003 -0.00113 -0.00115 -0.00150 D28 -3.14098 0.00000 0.00004 0.00060 0.00067 -3.14031 D29 3.14032 0.00001 -0.00009 -0.00108 -0.00117 3.13915 D30 -0.00031 0.00000 -0.00003 0.00065 0.00064 0.00034 D31 -0.00109 0.00007 -0.00030 0.00883 0.00836 0.00726 D32 -3.14073 -0.00008 0.00029 -0.00397 -0.00351 3.13894 D33 3.14144 0.00007 -0.00024 0.00875 0.00835 -3.13340 D34 0.00180 -0.00008 0.00036 -0.00405 -0.00352 -0.00172 D35 -3.14075 -0.00007 0.00029 -0.00566 -0.00569 3.13674 D36 -0.00105 0.00007 -0.00029 0.00658 0.00662 0.00556 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.087772 0.001800 NO RMS Displacement 0.023624 0.001200 NO Predicted change in Energy=-6.058170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021129 0.001971 0.000056 2 6 0 -0.004664 0.003539 1.502514 3 6 0 1.174580 -0.004833 2.246926 4 6 0 1.164328 -0.011369 3.632280 5 6 0 -0.045127 -0.007501 4.316390 6 6 0 -1.209440 -0.000666 3.577131 7 6 0 -1.208597 0.003950 2.192561 8 1 0 -2.139502 0.010483 1.639929 9 6 0 -2.544938 0.003339 4.258201 10 8 0 -2.410998 0.008524 5.599768 11 1 0 -3.308663 0.015236 5.937201 12 8 0 -3.580206 0.012007 3.643085 13 1 0 -0.049106 -0.010803 5.397117 14 1 0 2.110157 -0.017125 4.159444 15 1 0 2.135858 -0.006565 1.743513 16 1 0 1.037172 0.080201 -0.381190 17 1 0 -0.413337 -0.918129 -0.400635 18 1 0 -0.552359 0.839461 -0.406128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502680 0.000000 3 C 2.525652 1.394573 0.000000 4 C 3.807904 2.429541 1.385408 0.000000 5 C 4.316853 2.814188 2.402160 1.389534 0.000000 6 C 3.782825 2.399070 2.730020 2.374433 1.379193 7 C 2.513823 1.387667 2.383813 2.775572 2.421661 8 H 2.712486 2.139268 3.369246 3.858139 3.398554 9 C 4.971569 3.747907 4.228488 3.761735 2.500512 10 O 6.105085 4.751627 4.908981 4.080975 2.691591 11 H 6.807157 5.530189 5.806720 5.031999 3.643928 12 O 5.122634 4.167328 4.955556 4.744604 3.598681 13 H 5.397533 3.894882 3.379519 2.141744 1.080739 14 H 4.654558 3.395905 2.129127 1.082833 2.161013 15 H 2.740765 2.154070 1.085119 2.123991 3.372891 16 H 1.088031 2.153982 2.633079 4.016528 4.821444 17 H 1.093571 2.153709 3.219498 4.424437 4.818210 18 H 1.093282 2.154449 3.276254 4.469862 4.824604 6 7 8 9 10 6 C 0.000000 7 C 1.384578 0.000000 8 H 2.148928 1.082603 0.000000 9 C 1.499143 2.460219 2.649486 0.000000 10 O 2.352634 3.613150 3.969136 1.348247 0.000000 11 H 3.158627 4.293336 4.453483 1.844575 0.959015 12 O 2.371718 2.780039 2.467441 1.204252 2.279401 13 H 2.158432 3.407905 4.299613 2.743449 2.370649 14 H 3.370324 3.857875 4.940478 4.656188 4.745107 15 H 3.814867 3.374483 4.276649 5.313531 5.961949 16 H 4.552154 3.416648 3.765772 5.861857 6.904120 17 H 4.159103 2.864844 2.829464 5.205533 6.391727 18 H 4.123581 2.807474 2.718929 5.140568 6.341591 11 12 13 14 15 11 H 0.000000 12 O 2.310133 0.000000 13 H 3.304101 3.942819 0.000000 14 H 5.703077 5.713818 2.488833 0.000000 15 H 6.872431 6.023464 4.257101 2.416091 0.000000 16 H 7.668935 6.125326 5.880230 4.666704 2.393533 17 H 7.030096 5.219759 5.879611 5.289059 3.453508 18 H 6.965226 5.123345 5.886753 5.354174 3.544464 16 17 18 16 H 0.000000 17 H 1.760970 0.000000 18 H 1.761734 1.763089 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915665 -1.363367 0.000091 2 6 0 1.777541 -0.382191 -0.003905 3 6 0 2.007380 0.993311 -0.002394 4 6 0 0.966988 1.908145 0.001839 5 6 0 -0.348743 1.461318 0.002552 6 6 0 -0.572481 0.100394 0.002498 7 6 0 0.461064 -0.820928 0.000228 8 1 0 0.253505 -1.883447 -0.000948 9 6 0 -1.969872 -0.442493 0.003677 10 8 0 -2.881607 0.550706 -0.004420 11 1 0 -3.731088 0.105643 -0.007444 12 8 0 -2.200309 -1.624489 0.000967 13 1 0 -1.157689 2.177978 0.004038 14 1 0 1.203485 2.964836 0.002211 15 1 0 3.023044 1.375290 -0.004372 16 1 0 3.876496 -0.859558 -0.082315 17 1 0 2.927061 -1.950012 0.922921 18 1 0 2.835260 -2.065599 -0.833978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6311000 0.9652948 0.7093105 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.9756579083 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.94D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000322 -0.000101 -0.004637 Ang= 0.53 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.122138592 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001146392 0.000154817 -0.002735628 2 6 0.003454510 -0.000358507 0.000101990 3 6 0.003209530 -0.000058642 -0.001937396 4 6 -0.001362329 0.000229977 0.000192799 5 6 0.017536271 -0.000291274 -0.001088000 6 6 -0.019785050 -0.000366374 0.007734746 7 6 0.006745230 0.000226283 -0.005751964 8 1 -0.001406702 -0.000034316 0.003503079 9 6 0.017463336 0.001348705 -0.018799127 10 8 -0.010742485 -0.000409600 -0.008824761 11 1 -0.006817796 0.000069017 0.007506024 12 8 -0.000340277 -0.000538007 0.018626822 13 1 -0.003562691 0.000029371 -0.001236003 14 1 -0.002044091 -0.000004293 0.001638658 15 1 -0.002250221 0.000057535 -0.001833650 16 1 0.000591037 0.000029616 0.000556675 17 1 0.000113257 0.001649308 0.001167425 18 1 0.000344865 -0.001733616 0.001178312 ------------------------------------------------------------------- Cartesian Forces: Max 0.019785050 RMS 0.006429959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024232997 RMS 0.004278572 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 15 14 ITU= 0 0 -1 -1 0 0 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99631. Iteration 1 RMS(Cart)= 0.02350995 RMS(Int)= 0.00036429 Iteration 2 RMS(Cart)= 0.00042701 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83965 -0.00018 0.00142 0.00000 0.00142 2.84108 R2 2.05608 0.00037 0.00068 0.00000 0.00068 2.05676 R3 2.06655 -0.00187 -0.00569 0.00000 -0.00569 2.06086 R4 2.06600 -0.00195 -0.00572 0.00000 -0.00572 2.06028 R5 2.63536 -0.00164 -0.00523 0.00000 -0.00523 2.63013 R6 2.62231 0.00272 0.00419 0.00000 0.00419 2.62650 R7 2.61804 0.00226 0.00623 0.00000 0.00623 2.62428 R8 2.05058 -0.00114 -0.00368 0.00000 -0.00368 2.04690 R9 2.62584 -0.00108 -0.01045 0.00000 -0.01045 2.61539 R10 2.04626 -0.00099 -0.00264 0.00000 -0.00264 2.04362 R11 2.60630 0.00909 0.02408 0.00000 0.02408 2.63038 R12 2.04230 -0.00122 -0.00128 0.00000 -0.00128 2.04102 R13 2.61647 0.00349 0.00735 0.00000 0.00735 2.62382 R14 2.83297 -0.00027 -0.02533 0.00000 -0.02533 2.80764 R15 2.04582 -0.00058 0.00071 0.00000 0.00071 2.04653 R16 2.54782 -0.00308 -0.00197 0.00000 -0.00197 2.54584 R17 2.27571 -0.00921 -0.00546 0.00000 -0.00546 2.27025 R18 1.81228 0.00903 0.01263 0.00000 0.01263 1.82491 A1 1.94583 -0.00061 -0.00463 0.00000 -0.00463 1.94120 A2 1.93950 -0.00059 -0.00484 0.00000 -0.00484 1.93467 A3 1.94085 -0.00051 -0.00515 0.00000 -0.00515 1.93570 A4 1.87875 0.00084 0.00863 0.00000 0.00863 1.88738 A5 1.88030 0.00087 0.00834 0.00000 0.00834 1.88864 A6 1.87548 0.00010 -0.00154 0.00000 -0.00154 1.87394 A7 2.11670 -0.00048 0.00141 0.00000 0.00141 2.11811 A8 2.10841 -0.00093 -0.00565 0.00000 -0.00565 2.10276 A9 2.05805 0.00142 0.00426 0.00000 0.00426 2.06231 A10 2.12650 -0.00187 -0.00988 0.00000 -0.00988 2.11663 A11 2.09608 -0.00179 -0.01629 0.00000 -0.01629 2.07980 A12 2.06060 0.00366 0.02616 0.00000 0.02616 2.08676 A13 2.09294 0.00136 0.00433 0.00000 0.00433 2.09727 A14 2.07188 0.00182 0.02077 0.00000 0.02077 2.09266 A15 2.11836 -0.00318 -0.02510 0.00000 -0.02510 2.09325 A16 2.06112 0.00360 0.01750 0.00000 0.01750 2.07862 A17 2.08923 0.00185 0.02391 0.00000 0.02391 2.11314 A18 2.13283 -0.00546 -0.04141 0.00000 -0.04141 2.09142 A19 2.13591 -0.00837 -0.03339 0.00000 -0.03339 2.10252 A20 2.10429 0.00597 0.02223 0.00000 0.02223 2.12652 A21 2.04299 0.00240 0.01116 0.00000 0.01116 2.05414 A22 2.09185 0.00385 0.01717 0.00000 0.01717 2.10902 A23 2.08540 0.00188 0.02175 0.00000 0.02175 2.10715 A24 2.10593 -0.00573 -0.03892 0.00000 -0.03892 2.06701 A25 1.94289 0.01166 0.03017 0.00000 0.03017 1.97306 A26 2.13389 0.01258 0.04552 0.00000 0.04552 2.17940 A27 2.20636 -0.02423 -0.07564 0.00000 -0.07564 2.13072 A28 1.83087 0.00835 0.02820 0.00000 0.02820 1.85906 D1 -0.08542 0.00004 0.03114 0.00000 0.03114 -0.05428 D2 3.06411 -0.00003 0.02603 0.00000 0.02603 3.09014 D3 2.01051 0.00030 0.03569 0.00000 0.03569 2.04619 D4 -1.12315 0.00023 0.03058 0.00000 0.03058 -1.09257 D5 -2.18423 -0.00031 0.02719 0.00000 0.02719 -2.15704 D6 0.96530 -0.00038 0.02208 0.00000 0.02208 0.98737 D7 -3.13490 -0.00002 -0.00321 0.00000 -0.00321 -3.13811 D8 0.00650 0.00000 -0.00280 0.00000 -0.00280 0.00371 D9 -0.00102 0.00004 0.00174 0.00000 0.00174 0.00072 D10 3.14038 0.00006 0.00215 0.00000 0.00215 -3.14065 D11 3.13654 -0.00001 0.00206 0.00000 0.00206 3.13860 D12 -0.00780 0.00003 0.00382 0.00000 0.00382 -0.00398 D13 0.00262 -0.00007 -0.00288 0.00000 -0.00288 -0.00025 D14 3.14147 -0.00003 -0.00112 0.00000 -0.00112 3.14035 D15 -0.00179 0.00005 0.00121 0.00000 0.00121 -0.00058 D16 -3.14093 0.00000 -0.00058 0.00000 -0.00058 -3.14151 D17 3.13999 0.00002 0.00080 0.00000 0.00080 3.14079 D18 0.00085 -0.00002 -0.00099 0.00000 -0.00099 -0.00015 D19 0.00291 -0.00009 -0.00295 0.00000 -0.00295 -0.00004 D20 -3.13965 -0.00003 -0.00120 0.00000 -0.00120 -3.14085 D21 -3.14120 -0.00003 -0.00110 0.00000 -0.00110 3.14089 D22 -0.00058 0.00003 0.00066 0.00000 0.00066 0.00008 D23 -0.00131 0.00006 0.00181 0.00000 0.00181 0.00050 D24 3.14126 0.00007 0.00180 0.00000 0.00180 -3.14013 D25 3.14128 -0.00001 0.00004 0.00000 0.00004 3.14132 D26 0.00066 0.00000 0.00003 0.00000 0.00003 0.00069 D27 -0.00150 0.00002 0.00115 0.00000 0.00115 -0.00035 D28 -3.14031 -0.00002 -0.00066 0.00000 -0.00066 -3.14097 D29 3.13915 0.00002 0.00117 0.00000 0.00117 3.14031 D30 0.00034 -0.00003 -0.00064 0.00000 -0.00064 -0.00031 D31 0.00726 -0.00032 -0.00833 0.00000 -0.00832 -0.00106 D32 3.13894 0.00030 0.00350 0.00000 0.00350 -3.14075 D33 -3.13340 -0.00031 -0.00832 0.00000 -0.00831 3.14147 D34 -0.00172 0.00031 0.00351 0.00000 0.00351 0.00179 D35 3.13674 0.00046 0.00567 0.00000 0.00567 -3.14077 D36 0.00556 -0.00046 -0.00659 0.00000 -0.00659 -0.00103 Item Value Threshold Converged? Maximum Force 0.024233 0.000450 NO RMS Force 0.004279 0.000300 NO Maximum Displacement 0.087448 0.001800 NO RMS Displacement 0.023537 0.001200 NO Predicted change in Energy=-3.029478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024801 0.000393 -0.003408 2 6 0 0.011826 0.001466 1.499970 3 6 0 1.194017 -0.003089 2.234492 4 6 0 1.179957 -0.006219 3.623124 5 6 0 -0.023604 -0.004151 4.306428 6 6 0 -1.212710 0.001137 3.582905 7 6 0 -1.192028 0.003698 2.194595 8 1 0 -2.136596 0.008403 1.664866 9 6 0 -2.538378 0.005453 4.253732 10 8 0 -2.449275 0.002363 5.597981 11 1 0 -3.354939 0.004802 5.933161 12 8 0 -3.596256 0.009242 3.684388 13 1 0 -0.051675 -0.005845 5.386122 14 1 0 2.111939 -0.009665 4.171673 15 1 0 2.141540 -0.003989 1.709644 16 1 0 1.041476 0.050830 -0.388670 17 1 0 -0.442161 -0.904028 -0.394933 18 1 0 -0.531647 0.850919 -0.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503434 0.000000 3 C 2.524930 1.391804 0.000000 4 C 3.806069 2.423298 1.388707 0.000000 5 C 4.310110 2.806688 2.403232 1.384005 0.000000 6 C 3.793820 2.416217 2.758726 2.393017 1.391937 7 C 2.512349 1.389882 2.386388 2.768954 2.413528 8 H 2.730355 2.154752 3.378992 3.851560 3.382713 9 C 4.969220 3.753233 4.243604 3.771448 2.515345 10 O 6.123447 4.780242 4.958494 4.131763 2.748096 11 H 6.831215 5.566713 5.862867 5.089369 3.707308 12 O 5.168362 4.217819 5.004904 4.776631 3.626425 13 H 5.390076 3.886678 3.388884 2.150601 1.080060 14 H 4.667713 3.398323 2.143664 1.081438 2.139797 15 H 2.723077 2.140017 1.083174 2.141507 3.380997 16 H 1.088393 2.151645 2.628146 4.014588 4.814703 17 H 1.090561 2.148646 3.225313 4.425168 4.804973 18 H 1.090255 2.149153 3.261404 4.453419 4.808326 6 7 8 9 10 6 C 0.000000 7 C 1.388467 0.000000 8 H 2.128965 1.082979 0.000000 9 C 1.485740 2.460225 2.619859 0.000000 10 O 2.364239 3.628182 3.945528 1.347202 0.000000 11 H 3.180072 4.319150 4.438773 1.867419 0.965701 12 O 2.385719 2.828396 2.491802 1.201363 2.231019 13 H 2.144678 3.389151 4.265542 2.732421 2.406956 14 H 3.376397 3.850353 4.932997 4.651066 4.779035 15 H 3.841891 3.368666 4.278388 5.326735 6.016211 16 H 4.566972 3.415262 3.784039 5.862534 6.930200 17 H 4.151658 2.844630 2.818938 5.179900 6.384752 18 H 4.127084 2.806232 2.746037 5.136098 6.352006 11 12 13 14 15 11 H 0.000000 12 O 2.261688 0.000000 13 H 3.348270 3.931943 0.000000 14 H 5.743675 5.728987 2.481155 0.000000 15 H 6.931771 6.068121 4.280969 2.462214 0.000000 16 H 7.700397 6.172527 5.877620 4.684686 2.369824 17 H 7.025312 5.236720 5.863430 5.308220 3.451785 18 H 6.983500 5.173525 5.866803 5.348849 3.509780 16 17 18 16 H 0.000000 17 H 1.764362 0.000000 18 H 1.764919 1.757229 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908627 -1.390803 0.001343 2 6 0 1.787186 -0.389466 -0.001426 3 6 0 2.038501 0.979460 -0.001409 4 6 0 1.001264 1.902846 0.000161 5 6 0 -0.313814 1.471525 0.001060 6 6 0 -0.577921 0.104875 0.000319 7 6 0 0.463532 -0.813392 -0.000703 8 1 0 0.220428 -1.868732 -0.001848 9 6 0 -1.965877 -0.425220 -0.000634 10 8 0 -2.900894 0.544675 0.000626 11 1 0 -3.757989 0.099743 0.000626 12 8 0 -2.255854 -1.591061 -0.000463 13 1 0 -1.131817 2.176792 0.001595 14 1 0 1.221972 2.961523 0.000064 15 1 0 3.064125 1.327827 -0.002860 16 1 0 3.877374 -0.897548 -0.051822 17 1 0 2.885529 -1.996908 0.907668 18 1 0 2.825371 -2.070555 -0.846986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6493610 0.9512293 0.7029568 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1563797427 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.89D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000017 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000321 0.000101 0.004621 Ang= -0.53 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124622770 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046428 0.000001328 0.000001932 2 6 -0.000067996 -0.000004795 -0.000009252 3 6 0.000050453 -0.000031712 -0.000100631 4 6 0.000088208 -0.000008769 0.000110240 5 6 -0.000152630 0.000012254 0.000047924 6 6 0.000111864 0.000084739 -0.000102783 7 6 -0.000032601 0.000043372 0.000083272 8 1 0.000056264 0.000001331 -0.000038643 9 6 0.000338408 -0.000303510 0.000186206 10 8 0.000115612 0.000083686 -0.000179593 11 1 -0.000202926 -0.000002414 0.000112276 12 8 -0.000269840 0.000113505 -0.000006698 13 1 0.000084525 0.000004256 -0.000055458 14 1 -0.000011891 0.000004962 -0.000088485 15 1 -0.000027960 0.000008942 0.000036031 16 1 -0.000051148 0.000024489 -0.000013370 17 1 0.000034659 0.000031241 0.000010748 18 1 -0.000016572 -0.000062904 0.000006286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338408 RMS 0.000103185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254732 RMS 0.000058048 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 15 14 ITU= 0 0 0 -1 -1 0 0 1 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01499 0.02072 0.02085 0.02090 Eigenvalues --- 0.02116 0.02126 0.02133 0.02142 0.02240 Eigenvalues --- 0.02266 0.02561 0.05893 0.07090 0.07280 Eigenvalues --- 0.12651 0.15367 0.15619 0.15988 0.15998 Eigenvalues --- 0.16003 0.16057 0.16656 0.21138 0.21865 Eigenvalues --- 0.23411 0.23534 0.24669 0.25727 0.30197 Eigenvalues --- 0.31320 0.32186 0.32223 0.32559 0.33324 Eigenvalues --- 0.33406 0.33492 0.33879 0.37093 0.41689 Eigenvalues --- 0.43633 0.44376 0.44981 0.46052 0.47395 Eigenvalues --- 0.54543 0.56972 0.92027 RFO step: Lambda=-3.24243804D-05 EMin= 2.60662584D-07 Quartic linear search produced a step of -0.73850. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.07135994 RMS(Int)= 0.01627434 Iteration 2 RMS(Cart)= 0.02091667 RMS(Int)= 0.00053705 Iteration 3 RMS(Cart)= 0.00056871 RMS(Int)= 0.00000492 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84108 -0.00002 0.00000 -0.00016 -0.00016 2.84092 R2 2.05676 -0.00003 0.00000 -0.00007 -0.00007 2.05669 R3 2.06086 -0.00005 -0.00002 0.00077 0.00076 2.06162 R4 2.06028 -0.00005 -0.00002 -0.00198 -0.00200 2.05829 R5 2.63013 0.00001 -0.00001 0.00067 0.00066 2.63078 R6 2.62650 -0.00004 0.00001 -0.00147 -0.00146 2.62504 R7 2.62428 0.00002 0.00002 -0.00031 -0.00029 2.62399 R8 2.04690 -0.00004 -0.00001 -0.00027 -0.00028 2.04662 R9 2.61539 0.00005 -0.00003 0.00037 0.00034 2.61573 R10 2.04362 -0.00005 -0.00001 -0.00045 -0.00046 2.04316 R11 2.63038 -0.00001 0.00007 -0.00042 -0.00036 2.63002 R12 2.04102 -0.00005 0.00000 -0.00034 -0.00035 2.04067 R13 2.62382 -0.00003 0.00002 0.00011 0.00013 2.62395 R14 2.80764 0.00009 -0.00007 0.00010 0.00003 2.80767 R15 2.04653 -0.00003 0.00000 -0.00010 -0.00009 2.04644 R16 2.54584 -0.00010 -0.00001 -0.00054 -0.00055 2.54529 R17 2.27025 0.00025 -0.00001 0.00181 0.00179 2.27204 R18 1.82491 0.00024 0.00003 0.00241 0.00245 1.82736 A1 1.94120 0.00002 -0.00001 0.00403 0.00401 1.94521 A2 1.93467 0.00000 -0.00001 -0.00519 -0.00521 1.92946 A3 1.93570 0.00001 -0.00001 0.00099 0.00097 1.93667 A4 1.88738 -0.00001 0.00002 -0.00282 -0.00279 1.88459 A5 1.88864 -0.00001 0.00002 0.00451 0.00451 1.89315 A6 1.87394 -0.00001 0.00000 -0.00159 -0.00160 1.87233 A7 2.11811 0.00001 0.00000 0.00074 0.00072 2.11883 A8 2.10276 -0.00002 -0.00002 -0.00101 -0.00105 2.10171 A9 2.06231 0.00001 0.00001 0.00025 0.00025 2.06255 A10 2.11663 -0.00002 -0.00003 -0.00012 -0.00014 2.11649 A11 2.07980 0.00004 -0.00004 0.00107 0.00102 2.08082 A12 2.08676 -0.00003 0.00007 -0.00095 -0.00088 2.08588 A13 2.09727 -0.00001 0.00001 -0.00008 -0.00007 2.09721 A14 2.09266 -0.00005 0.00006 -0.00114 -0.00108 2.09158 A15 2.09325 0.00006 -0.00007 0.00121 0.00114 2.09440 A16 2.07862 0.00000 0.00005 -0.00035 -0.00030 2.07832 A17 2.11314 -0.00007 0.00007 -0.00157 -0.00151 2.11164 A18 2.09142 0.00007 -0.00011 0.00191 0.00180 2.09322 A19 2.10252 0.00000 -0.00009 0.00048 0.00039 2.10291 A20 2.12652 -0.00001 0.00006 0.00015 0.00021 2.12673 A21 2.05414 0.00001 0.00003 -0.00063 -0.00060 2.05354 A22 2.10902 0.00002 0.00005 -0.00019 -0.00014 2.10888 A23 2.10715 -0.00008 0.00006 -0.00213 -0.00208 2.10507 A24 2.06701 0.00007 -0.00011 0.00232 0.00221 2.06922 A25 1.97306 0.00010 0.00008 0.00124 0.00132 1.97438 A26 2.17940 0.00007 0.00012 -0.00013 0.00000 2.17940 A27 2.13072 -0.00017 -0.00021 -0.00112 -0.00133 2.12939 A28 1.85906 0.00002 0.00008 0.00125 0.00133 1.86039 D1 -0.05428 -0.00003 0.00009 -0.25420 -0.25410 -0.30838 D2 3.09014 -0.00002 0.00007 -0.24284 -0.24276 2.84738 D3 2.04619 -0.00003 0.00010 -0.25856 -0.25846 1.78773 D4 -1.09257 -0.00003 0.00008 -0.24720 -0.24712 -1.33969 D5 -2.15704 -0.00003 0.00007 -0.26328 -0.26321 -2.42026 D6 0.98737 -0.00003 0.00006 -0.25192 -0.25187 0.73551 D7 -3.13811 0.00001 -0.00001 0.01624 0.01623 -3.12188 D8 0.00371 0.00000 -0.00001 0.01762 0.01762 0.02133 D9 0.00072 0.00000 0.00000 0.00513 0.00513 0.00585 D10 -3.14065 0.00000 0.00001 0.00652 0.00652 -3.13413 D11 3.13860 -0.00001 0.00001 -0.01547 -0.01546 3.12315 D12 -0.00398 0.00000 0.00001 -0.01747 -0.01746 -0.02144 D13 -0.00025 -0.00001 -0.00001 -0.00446 -0.00447 -0.00472 D14 3.14035 0.00000 0.00000 -0.00647 -0.00647 3.13387 D15 -0.00058 0.00000 0.00000 -0.00198 -0.00197 -0.00255 D16 -3.14151 0.00000 0.00000 0.00016 0.00016 -3.14135 D17 3.14079 0.00000 0.00000 -0.00337 -0.00336 3.13742 D18 -0.00015 0.00000 0.00000 -0.00123 -0.00123 -0.00138 D19 -0.00004 0.00000 -0.00001 -0.00192 -0.00193 -0.00197 D20 -3.14085 0.00000 0.00000 0.00250 0.00250 -3.13835 D21 3.14089 0.00000 0.00000 -0.00406 -0.00406 3.13683 D22 0.00008 0.00000 0.00000 0.00036 0.00036 0.00045 D23 0.00050 0.00000 0.00000 0.00256 0.00257 0.00307 D24 -3.14013 -0.00001 0.00000 0.00574 0.00574 -3.13438 D25 3.14132 0.00000 0.00000 -0.00180 -0.00181 3.13951 D26 0.00069 0.00000 0.00000 0.00137 0.00137 0.00206 D27 -0.00035 0.00001 0.00000 0.00068 0.00068 0.00033 D28 -3.14097 0.00000 0.00000 0.00265 0.00265 -3.13832 D29 3.14031 0.00001 0.00000 -0.00237 -0.00236 3.13795 D30 -0.00031 0.00000 0.00000 -0.00040 -0.00040 -0.00071 D31 -0.00106 0.00007 -0.00002 0.00099 0.00097 -0.00009 D32 -3.14075 -0.00007 0.00001 0.00283 0.00284 -3.13790 D33 3.14147 0.00007 -0.00002 0.00408 0.00406 -3.13765 D34 0.00179 -0.00008 0.00001 0.00592 0.00593 0.00772 D35 -3.14077 -0.00007 0.00001 0.00110 0.00111 -3.13966 D36 -0.00103 0.00007 -0.00002 -0.00068 -0.00070 -0.00173 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.438831 0.001800 NO RMS Displacement 0.090045 0.001200 NO Predicted change in Energy=-4.426713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023898 0.002794 -0.002735 2 6 0 0.012416 0.007386 1.500563 3 6 0 1.194683 -0.022245 2.235038 4 6 0 1.180312 -0.041308 3.623386 5 6 0 -0.023396 -0.027980 4.306673 6 6 0 -1.211655 0.007043 3.582948 7 6 0 -1.190714 0.024665 2.194684 8 1 0 -2.133680 0.055011 1.663056 9 6 0 -2.537449 0.032112 4.253107 10 8 0 -2.451117 0.017211 5.597166 11 1 0 -3.358021 0.033750 5.932325 12 8 0 -3.595548 0.058953 3.682795 13 1 0 -0.050097 -0.039508 5.386158 14 1 0 2.112431 -0.064005 4.170761 15 1 0 2.142552 -0.029008 1.711170 16 1 0 0.999980 0.283050 -0.394190 17 1 0 -0.219724 -0.989714 -0.384534 18 1 0 -0.718582 0.693513 -0.400208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503349 0.000000 3 C 2.525666 1.392151 0.000000 4 C 3.806310 2.423371 1.388554 0.000000 5 C 4.309778 2.806561 2.403211 1.384186 0.000000 6 C 3.792589 2.415508 2.758294 2.392797 1.391748 7 C 2.510859 1.389109 2.386199 2.768990 2.413690 8 H 2.726303 2.152766 3.378036 3.851586 3.383622 9 C 4.967248 3.752189 4.243155 3.771430 2.515341 10 O 6.122483 4.780298 4.959569 4.133583 2.749771 11 H 6.831053 5.567860 5.865167 5.092475 3.710294 12 O 5.165915 4.216894 5.004888 4.777281 3.627264 13 H 5.389567 3.886380 3.388117 2.149715 1.079876 14 H 4.667387 3.397810 2.142669 1.081194 2.140451 15 H 2.725285 2.140831 1.083023 2.140708 3.380528 16 H 1.088355 2.154382 2.654044 4.034681 4.821012 17 H 1.090961 2.145154 3.130287 4.350057 4.792797 18 H 1.089199 2.148967 3.334278 4.509443 4.812335 6 7 8 9 10 6 C 0.000000 7 C 1.388534 0.000000 8 H 2.130356 1.082929 0.000000 9 C 1.485756 2.459849 2.621435 0.000000 10 O 2.365046 3.628437 3.947078 1.346911 0.000000 11 H 3.182322 4.320563 4.441411 1.868988 0.966996 12 O 2.386547 2.828228 2.493275 1.202310 2.230758 13 H 2.145448 3.389783 4.267521 2.734200 2.410941 14 H 3.376407 3.850131 4.932769 4.651603 4.781966 15 H 3.841297 3.368579 4.277328 5.326124 6.017051 16 H 4.559072 3.401201 3.755541 5.845831 6.919327 17 H 4.209319 2.936690 2.991204 5.284287 6.463261 18 H 4.071842 2.720980 2.582101 5.039749 6.279137 11 12 13 14 15 11 H 0.000000 12 O 2.262176 0.000000 13 H 3.353510 3.934635 0.000000 14 H 5.747914 5.730118 2.480791 0.000000 15 H 6.933859 6.068017 4.279411 2.460024 0.000000 16 H 7.686294 6.147430 5.883802 4.711345 2.415656 17 H 7.127348 5.388789 5.850858 5.200634 3.300800 18 H 6.892235 5.034929 5.870794 5.429754 3.628504 16 17 18 16 H 0.000000 17 H 1.762867 0.000000 18 H 1.766910 1.755664 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906638 -1.392491 0.007590 2 6 0 1.786701 -0.389717 -0.008025 3 6 0 2.038937 0.979393 -0.008113 4 6 0 1.002294 1.903176 0.000841 5 6 0 -0.313123 1.472351 0.007047 6 6 0 -0.577387 0.105932 0.001786 7 6 0 0.463625 -0.812905 -0.005862 8 1 0 0.222304 -1.868580 -0.012910 9 6 0 -1.965322 -0.424254 -0.001148 10 8 0 -2.901484 0.544126 0.001914 11 1 0 -3.759701 0.098541 0.001440 12 8 0 -2.255451 -1.591034 -0.002044 13 1 0 -1.129619 2.179070 0.011033 14 1 0 1.224606 2.961268 0.000345 15 1 0 3.064242 1.328122 -0.016838 16 1 0 3.850597 -0.939610 -0.289654 17 1 0 3.033378 -1.809492 1.007711 18 1 0 2.695503 -2.222968 -0.664783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6479466 0.9515104 0.7030131 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1452098600 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002743 -0.000828 0.000133 Ang= 0.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002742 -0.000828 0.000149 Ang= 0.33 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124634334 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286651 -0.000187488 0.000064606 2 6 -0.000096322 0.000272693 -0.000194317 3 6 0.000103160 -0.000150445 0.000086019 4 6 0.000121832 -0.000050099 -0.000536343 5 6 -0.000263094 0.000159936 -0.000082623 6 6 -0.000123592 0.000191984 0.000516079 7 6 0.000003738 -0.000013893 -0.000110350 8 1 -0.000036575 -0.000020201 0.000244657 9 6 -0.001281868 -0.000597662 -0.000300301 10 8 -0.000618516 0.000156157 0.000435089 11 1 0.000970675 -0.000023949 -0.000531270 12 8 0.001064458 0.000219842 0.000447492 13 1 -0.000117982 -0.000012885 0.000069557 14 1 0.000064259 0.000020800 0.000108025 15 1 0.000062423 -0.000016120 -0.000157008 16 1 0.000129181 -0.000000631 0.000136067 17 1 0.000230540 -0.000199403 -0.000170272 18 1 0.000074337 0.000251364 -0.000025107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281868 RMS 0.000351362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129159 RMS 0.000246408 Search for a local minimum. Step number 17 out of a maximum of 92 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 12 13 15 16 17 DE= -1.16D-05 DEPred=-4.43D-05 R= 2.61D-01 Trust test= 2.61D-01 RLast= 6.21D-01 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 -1 0 0 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00001 0.01429 0.01780 0.02078 0.02109 Eigenvalues --- 0.02117 0.02121 0.02130 0.02144 0.02225 Eigenvalues --- 0.02266 0.02343 0.04253 0.06885 0.07124 Eigenvalues --- 0.08960 0.14338 0.15581 0.15965 0.16003 Eigenvalues --- 0.16042 0.16100 0.16839 0.18316 0.21762 Eigenvalues --- 0.22116 0.23457 0.23631 0.25503 0.28313 Eigenvalues --- 0.31263 0.32077 0.32193 0.32496 0.33102 Eigenvalues --- 0.33357 0.33487 0.33587 0.36220 0.38087 Eigenvalues --- 0.42757 0.44184 0.44208 0.46044 0.47212 Eigenvalues --- 0.51952 0.54411 0.91677 Eigenvalue 1 is 8.24D-06 Eigenvector: D5 D3 D1 D6 D4 1 0.42570 0.41822 0.41492 0.39983 0.39235 D2 D12 D8 D7 D33 1 0.38905 0.03091 -0.02856 -0.02695 -0.02508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.20394538D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.23977 0.76023 Iteration 1 RMS(Cart)= 0.01017046 RMS(Int)= 0.00008952 Iteration 2 RMS(Cart)= 0.00009548 RMS(Int)= 0.00000910 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84092 -0.00002 0.00012 0.00025 0.00037 2.84129 R2 2.05669 0.00008 0.00005 0.00117 0.00122 2.05791 R3 2.06162 0.00019 -0.00057 0.00312 0.00255 2.06417 R4 2.05829 0.00010 0.00152 0.00070 0.00221 2.06050 R5 2.63078 -0.00002 -0.00050 0.00079 0.00029 2.63107 R6 2.62504 0.00040 0.00111 0.00168 0.00279 2.62783 R7 2.62399 -0.00017 0.00022 -0.00140 -0.00118 2.62280 R8 2.04662 0.00013 0.00022 0.00189 0.00211 2.04872 R9 2.61573 0.00033 -0.00026 0.00284 0.00258 2.61831 R10 2.04316 0.00011 0.00035 0.00201 0.00236 2.04552 R11 2.63002 -0.00027 0.00027 -0.00227 -0.00200 2.62802 R12 2.04067 0.00008 0.00026 0.00191 0.00217 2.04284 R13 2.62395 0.00026 -0.00010 0.00090 0.00080 2.62475 R14 2.80767 -0.00008 -0.00002 0.00128 0.00126 2.80893 R15 2.04644 -0.00009 0.00007 0.00073 0.00080 2.04724 R16 2.54529 -0.00011 0.00042 0.00208 0.00250 2.54779 R17 2.27204 -0.00113 -0.00136 -0.00554 -0.00690 2.26514 R18 1.82736 -0.00108 -0.00186 -0.00780 -0.00966 1.81769 A1 1.94521 -0.00041 -0.00305 0.00025 -0.00280 1.94242 A2 1.92946 0.00026 0.00396 -0.00269 0.00127 1.93073 A3 1.93667 0.00007 -0.00074 0.00038 -0.00035 1.93632 A4 1.88459 -0.00008 0.00212 -0.00061 0.00152 1.88610 A5 1.89315 0.00003 -0.00343 0.00367 0.00025 1.89340 A6 1.87233 0.00014 0.00122 -0.00096 0.00026 1.87260 A7 2.11883 -0.00068 -0.00055 0.00041 -0.00013 2.11870 A8 2.10171 0.00071 0.00080 -0.00014 0.00067 2.10238 A9 2.06255 -0.00003 -0.00019 -0.00043 -0.00061 2.06194 A10 2.11649 -0.00004 0.00011 0.00002 0.00012 2.11661 A11 2.08082 -0.00007 -0.00077 -0.00380 -0.00458 2.07624 A12 2.08588 0.00011 0.00067 0.00378 0.00445 2.09034 A13 2.09721 0.00008 0.00005 0.00039 0.00044 2.09765 A14 2.09158 0.00004 0.00082 0.00520 0.00602 2.09760 A15 2.09440 -0.00012 -0.00087 -0.00561 -0.00647 2.08792 A16 2.07832 0.00008 0.00023 -0.00033 -0.00010 2.07822 A17 2.11164 0.00009 0.00114 0.00463 0.00577 2.11741 A18 2.09322 -0.00018 -0.00137 -0.00431 -0.00567 2.08755 A19 2.10291 -0.00012 -0.00029 0.00050 0.00020 2.10311 A20 2.12673 -0.00007 -0.00016 0.00061 0.00046 2.12719 A21 2.05354 0.00019 0.00046 -0.00112 -0.00066 2.05288 A22 2.10888 0.00002 0.00011 -0.00015 -0.00005 2.10883 A23 2.10507 0.00021 0.00158 0.00627 0.00785 2.11292 A24 2.06922 -0.00023 -0.00168 -0.00613 -0.00781 2.06142 A25 1.97438 -0.00022 -0.00101 -0.00521 -0.00623 1.96815 A26 2.17940 -0.00003 0.00000 -0.00401 -0.00403 2.17537 A27 2.12939 0.00025 0.00101 0.00925 0.01024 2.13963 A28 1.86039 -0.00034 -0.00101 -0.00318 -0.00419 1.85620 D1 -0.30838 -0.00002 0.19318 -0.21813 -0.02495 -0.33333 D2 2.84738 0.00001 0.18455 -0.20434 -0.01980 2.82758 D3 1.78773 -0.00021 0.19649 -0.22053 -0.02404 1.76369 D4 -1.33969 -0.00018 0.18787 -0.20675 -0.01888 -1.35857 D5 -2.42026 0.00018 0.20010 -0.22323 -0.02312 -2.44338 D6 0.73551 0.00021 0.19148 -0.20945 -0.01796 0.71754 D7 -3.12188 -0.00004 -0.01234 0.01381 0.00146 -3.12042 D8 0.02133 0.00000 -0.01340 0.01494 0.00154 0.02287 D9 0.00585 -0.00006 -0.00390 0.00033 -0.00357 0.00228 D10 -3.13413 -0.00003 -0.00496 0.00146 -0.00349 -3.13762 D11 3.12315 0.00000 0.01175 -0.01146 0.00029 3.12343 D12 -0.02144 0.00002 0.01327 -0.01589 -0.00263 -0.02407 D13 -0.00472 0.00003 0.00340 0.00187 0.00527 0.00055 D14 3.13387 0.00005 0.00492 -0.00255 0.00235 3.13623 D15 -0.00255 0.00003 0.00150 -0.00251 -0.00101 -0.00356 D16 -3.14135 0.00004 -0.00012 0.00090 0.00079 -3.14056 D17 3.13742 0.00000 0.00256 -0.00365 -0.00110 3.13632 D18 -0.00138 0.00000 0.00094 -0.00024 0.00070 -0.00068 D19 -0.00197 0.00003 0.00146 0.00244 0.00391 0.00194 D20 -3.13835 -0.00002 -0.00190 0.00310 0.00119 -3.13716 D21 3.13683 0.00002 0.00309 -0.00096 0.00214 3.13897 D22 0.00045 -0.00003 -0.00027 -0.00030 -0.00058 -0.00013 D23 0.00307 -0.00006 -0.00195 -0.00026 -0.00222 0.00085 D24 -3.13438 -0.00008 -0.00437 0.00301 -0.00136 -3.13575 D25 3.13951 0.00000 0.00137 -0.00088 0.00049 3.14000 D26 0.00206 -0.00003 -0.00104 0.00239 0.00134 0.00340 D27 0.00033 0.00003 -0.00052 -0.00193 -0.00245 -0.00212 D28 -3.13832 0.00001 -0.00201 0.00239 0.00036 -3.13796 D29 3.13795 0.00005 0.00180 -0.00506 -0.00326 3.13469 D30 -0.00071 0.00003 0.00030 -0.00074 -0.00045 -0.00116 D31 -0.00009 0.00011 -0.00074 0.01093 0.01017 0.01008 D32 -3.13790 -0.00015 -0.00216 0.00057 -0.00157 -3.13947 D33 -3.13765 0.00009 -0.00309 0.01410 0.01100 -3.12666 D34 0.00772 -0.00017 -0.00451 0.00375 -0.00075 0.00697 D35 -3.13966 -0.00012 -0.00084 -0.00488 -0.00576 3.13776 D36 -0.00173 0.00013 0.00053 0.00511 0.00568 0.00395 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.047332 0.001800 NO RMS Displacement 0.010180 0.001200 NO Predicted change in Energy=-2.208923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025171 0.005079 -0.003841 2 6 0 0.012548 0.008627 1.499645 3 6 0 1.194407 -0.024247 2.234925 4 6 0 1.179261 -0.045992 3.622599 5 6 0 -0.025655 -0.030955 4.306488 6 6 0 -1.212889 0.003721 3.583099 7 6 0 -1.191961 0.022010 2.194419 8 1 0 -2.139433 0.052439 1.669990 9 6 0 -2.539700 0.028845 4.252716 10 8 0 -2.445477 0.026757 5.597651 11 1 0 -3.347023 0.047389 5.932322 12 8 0 -3.591894 0.056864 3.679229 13 1 0 -0.058723 -0.043333 5.386935 14 1 0 2.108815 -0.070499 4.176687 15 1 0 2.141185 -0.031248 1.706798 16 1 0 0.996534 0.308097 -0.391858 17 1 0 -0.196706 -0.993052 -0.388088 18 1 0 -0.732172 0.681218 -0.401553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503544 0.000000 3 C 2.525876 1.392304 0.000000 4 C 3.805996 2.423043 1.387927 0.000000 5 C 4.310780 2.807382 2.404157 1.385551 0.000000 6 C 3.794593 2.417126 2.759245 2.392992 1.390690 7 C 2.512777 1.390586 2.387160 2.768937 2.413277 8 H 2.736689 2.159157 3.382237 3.851766 3.380257 9 C 4.969649 3.754168 4.244745 3.772707 2.515331 10 O 6.122197 4.778689 4.955733 4.128540 2.743350 11 H 6.827264 5.562090 5.856660 5.082400 3.698779 12 O 5.162446 4.212471 5.000127 4.772599 3.622047 13 H 5.391647 3.888291 3.392030 2.155341 1.081024 14 H 4.671628 3.401052 2.146793 1.082444 2.138779 15 H 2.721236 2.139066 1.084138 2.143784 3.384314 16 H 1.089000 2.153067 2.655107 4.034183 4.820195 17 H 1.092310 2.147251 3.123136 4.344631 4.795199 18 H 1.090370 2.149777 3.340719 4.514001 4.813731 6 7 8 9 10 6 C 0.000000 7 C 1.388958 0.000000 8 H 2.126228 1.083355 0.000000 9 C 1.486420 2.460291 2.613665 0.000000 10 O 2.361827 3.626750 3.939651 1.348234 0.000000 11 H 3.174159 4.314726 4.430099 1.863650 0.961882 12 O 2.381539 2.822331 2.479255 1.198659 2.235066 13 H 2.141994 3.388311 4.260776 2.728902 2.397062 14 H 3.375141 3.851372 4.934193 4.650198 4.771810 15 H 3.843376 3.369046 4.281595 5.328789 6.014946 16 H 4.557903 3.400027 3.761764 5.844228 6.913813 17 H 4.218591 2.947920 3.017106 5.298203 6.475034 18 H 4.070324 2.717542 2.582060 5.035371 6.273291 11 12 13 14 15 11 H 0.000000 12 O 2.266380 0.000000 13 H 3.334456 3.925505 0.000000 14 H 5.732567 5.723790 2.482672 0.000000 15 H 6.926880 6.063534 4.287558 2.470413 0.000000 16 H 7.676569 6.139262 5.884856 4.717214 2.414486 17 H 7.138250 5.401175 5.854221 5.196509 3.283193 18 H 6.881654 5.022012 5.872402 5.440273 3.634410 16 17 18 16 H 0.000000 17 H 1.765453 0.000000 18 H 1.768541 1.757864 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909223 -1.388896 0.004065 2 6 0 1.787212 -0.388134 -0.010422 3 6 0 2.037008 0.981577 -0.008232 4 6 0 0.999297 1.903183 0.003485 5 6 0 -0.316886 1.470303 0.009038 6 6 0 -0.579116 0.104566 0.005072 7 6 0 0.463256 -0.813364 -0.003306 8 1 0 0.214802 -1.867824 -0.009621 9 6 0 -1.966716 -0.428359 0.003245 10 8 0 -2.899465 0.545096 -0.006703 11 1 0 -3.753235 0.102064 -0.010608 12 8 0 -2.249176 -1.593262 0.001938 13 1 0 -1.139186 2.172023 0.014063 14 1 0 1.213694 2.964182 0.004040 15 1 0 3.064324 1.327831 -0.017477 16 1 0 3.846561 -0.936748 -0.316689 17 1 0 3.053513 -1.790579 1.009536 18 1 0 2.688980 -2.230880 -0.652793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6483309 0.9523726 0.7035222 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.2568752980 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 -0.000087 -0.000559 Ang= 0.07 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124563819 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499413 -0.000005638 -0.000275997 2 6 -0.002032597 -0.000323729 0.000400032 3 6 0.000593703 -0.000062218 -0.000863665 4 6 0.000010343 0.000139647 0.001688748 5 6 0.000231378 -0.000138743 0.000171328 6 6 0.000006662 -0.000225842 -0.000469388 7 6 0.000502661 0.000273467 0.000062175 8 1 0.000692265 -0.000043143 -0.000489303 9 6 0.006232488 0.000834245 0.000874035 10 8 0.001567061 -0.000389308 -0.002415660 11 1 -0.003767875 0.000067950 0.002063865 12 8 -0.004402140 -0.000269085 -0.000149502 13 1 0.000681036 0.000015811 -0.000725648 14 1 -0.000297146 0.000033907 -0.000940938 15 1 -0.000325592 0.000005516 0.000651553 16 1 -0.000288335 -0.000227325 -0.000003692 17 1 0.000478933 0.000601879 0.000190348 18 1 0.000616569 -0.000287390 0.000231709 ------------------------------------------------------------------- Cartesian Forces: Max 0.006232488 RMS 0.001364749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004264269 RMS 0.000851330 Search for a local minimum. Step number 18 out of a maximum of 92 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 12 13 17 18 DE= 7.05D-05 DEPred=-2.21D-05 R=-3.19D+00 Trust test=-3.19D+00 RLast= 6.26D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00001 0.01499 0.02019 0.02076 0.02092 Eigenvalues --- 0.02117 0.02123 0.02130 0.02142 0.02236 Eigenvalues --- 0.02266 0.02431 0.05718 0.07048 0.07250 Eigenvalues --- 0.13031 0.14166 0.15573 0.15964 0.15998 Eigenvalues --- 0.16006 0.16070 0.16835 0.20553 0.21759 Eigenvalues --- 0.23167 0.23421 0.23910 0.25647 0.29938 Eigenvalues --- 0.31304 0.32175 0.32196 0.32491 0.33267 Eigenvalues --- 0.33367 0.33502 0.33806 0.35891 0.42089 Eigenvalues --- 0.43399 0.44171 0.45452 0.46364 0.47192 Eigenvalues --- 0.52524 0.56761 0.95751 Eigenvalue 1 is 5.59D-06 Eigenvector: D5 D3 D1 D6 D4 1 0.42493 0.41515 0.41122 0.40503 0.39525 D2 D12 D8 D7 D11 1 0.39132 0.02906 -0.02803 -0.02680 0.02341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-9.12026627D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.13874 0.63757 0.22368 Iteration 1 RMS(Cart)= 0.01397631 RMS(Int)= 0.00020852 Iteration 2 RMS(Cart)= 0.00021560 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84129 -0.00015 -0.00028 -0.00015 -0.00043 2.84086 R2 2.05791 -0.00031 -0.00104 0.00010 -0.00094 2.05697 R3 2.06417 -0.00072 -0.00236 0.00021 -0.00216 2.06201 R4 2.06050 -0.00070 -0.00146 -0.00038 -0.00184 2.05866 R5 2.63107 0.00010 -0.00040 0.00021 -0.00019 2.63089 R6 2.62783 -0.00124 -0.00208 0.00002 -0.00206 2.62577 R7 2.62280 -0.00017 0.00108 -0.00035 0.00074 2.62354 R8 2.04872 -0.00060 -0.00175 0.00000 -0.00175 2.04697 R9 2.61831 -0.00078 -0.00230 0.00048 -0.00182 2.61649 R10 2.04552 -0.00074 -0.00193 -0.00013 -0.00206 2.04347 R11 2.62802 0.00066 0.00180 -0.00032 0.00148 2.62951 R12 2.04284 -0.00074 -0.00179 -0.00013 -0.00192 2.04092 R13 2.62475 0.00023 -0.00072 0.00051 -0.00021 2.62454 R14 2.80893 0.00052 -0.00109 -0.00016 -0.00125 2.80768 R15 2.04724 -0.00037 -0.00067 -0.00027 -0.00095 2.04630 R16 2.54779 -0.00054 -0.00203 -0.00040 -0.00243 2.54536 R17 2.26514 0.00394 0.00554 -0.00008 0.00547 2.27060 R18 1.81769 0.00426 0.00778 -0.00003 0.00775 1.82544 A1 1.94242 0.00004 0.00151 -0.00172 -0.00021 1.94220 A2 1.93073 0.00008 0.00007 0.00063 0.00071 1.93144 A3 1.93632 0.00008 0.00009 0.00087 0.00095 1.93727 A4 1.88610 -0.00026 -0.00068 -0.00164 -0.00232 1.88378 A5 1.89340 -0.00010 -0.00122 0.00016 -0.00106 1.89234 A6 1.87260 0.00015 0.00013 0.00176 0.00189 1.87449 A7 2.11870 -0.00076 -0.00005 -0.00201 -0.00205 2.11665 A8 2.10238 0.00058 -0.00034 0.00187 0.00154 2.10392 A9 2.06194 0.00018 0.00047 0.00010 0.00058 2.06252 A10 2.11661 0.00009 -0.00008 -0.00019 -0.00026 2.11635 A11 2.07624 0.00039 0.00371 -0.00001 0.00371 2.07995 A12 2.09034 -0.00048 -0.00364 0.00019 -0.00344 2.08689 A13 2.09765 -0.00014 -0.00037 0.00008 -0.00029 2.09736 A14 2.09760 -0.00058 -0.00495 -0.00008 -0.00502 2.09258 A15 2.08792 0.00072 0.00532 0.00000 0.00532 2.09324 A16 2.07822 0.00011 0.00015 0.00028 0.00043 2.07866 A17 2.11741 -0.00071 -0.00464 -0.00029 -0.00493 2.11249 A18 2.08755 0.00060 0.00448 0.00001 0.00449 2.09204 A19 2.10311 -0.00027 -0.00026 -0.00043 -0.00069 2.10242 A20 2.12719 0.00006 -0.00044 -0.00011 -0.00055 2.12664 A21 2.05288 0.00021 0.00070 0.00054 0.00124 2.05413 A22 2.10883 0.00002 0.00008 0.00016 0.00023 2.10907 A23 2.11292 -0.00081 -0.00629 0.00004 -0.00625 2.10667 A24 2.06142 0.00078 0.00623 -0.00020 0.00603 2.06745 A25 1.96815 0.00153 0.00507 0.00037 0.00545 1.97360 A26 2.17537 0.00145 0.00347 0.00066 0.00414 2.17951 A27 2.13963 -0.00298 -0.00852 -0.00105 -0.00956 2.13007 A28 1.85620 0.00109 0.00331 -0.00047 0.00284 1.85904 D1 -0.33333 0.00010 0.07833 -0.04140 0.03692 -0.29641 D2 2.82758 0.00003 0.07135 -0.03903 0.03231 2.85990 D3 1.76369 -0.00015 0.07852 -0.04419 0.03433 1.79803 D4 -1.35857 -0.00022 0.07154 -0.04182 0.02972 -1.32885 D5 -2.44338 0.00014 0.07879 -0.04102 0.03777 -2.40561 D6 0.71754 0.00007 0.07181 -0.03865 0.03316 0.75070 D7 -3.12042 -0.00005 -0.00489 0.00135 -0.00353 -3.12396 D8 0.02287 -0.00002 -0.00527 0.00269 -0.00257 0.02029 D9 0.00228 0.00002 0.00193 -0.00094 0.00098 0.00326 D10 -3.13762 0.00005 0.00155 0.00039 0.00194 -3.13568 D11 3.12343 -0.00003 0.00321 -0.00251 0.00071 3.12414 D12 -0.02407 0.00006 0.00617 -0.00171 0.00447 -0.01961 D13 0.00055 -0.00008 -0.00354 -0.00019 -0.00373 -0.00318 D14 3.13623 0.00001 -0.00058 0.00061 0.00003 3.13626 D15 -0.00356 0.00006 0.00131 0.00098 0.00229 -0.00127 D16 -3.14056 0.00001 -0.00072 0.00119 0.00047 -3.14009 D17 3.13632 0.00003 0.00170 -0.00037 0.00133 3.13765 D18 -0.00068 -0.00002 -0.00033 -0.00016 -0.00049 -0.00117 D19 0.00194 -0.00008 -0.00294 0.00014 -0.00279 -0.00085 D20 -3.13716 -0.00004 -0.00159 -0.00057 -0.00215 -3.13931 D21 3.13897 -0.00003 -0.00093 -0.00007 -0.00100 3.13797 D22 -0.00013 0.00000 0.00042 -0.00078 -0.00036 -0.00049 D23 0.00085 0.00002 0.00133 -0.00127 0.00007 0.00092 D24 -3.13575 -0.00002 -0.00011 -0.00161 -0.00172 -3.13746 D25 3.14000 -0.00002 -0.00002 -0.00057 -0.00058 3.13941 D26 0.00340 -0.00006 -0.00146 -0.00091 -0.00237 0.00103 D27 -0.00212 0.00007 0.00196 0.00130 0.00326 0.00114 D28 -3.13796 -0.00001 -0.00090 0.00052 -0.00038 -3.13834 D29 3.13469 0.00010 0.00334 0.00162 0.00496 3.13965 D30 -0.00116 0.00002 0.00048 0.00085 0.00133 0.00017 D31 0.01008 -0.00030 -0.00898 0.00125 -0.00772 0.00236 D32 -3.13947 0.00024 0.00072 -0.00113 -0.00041 -3.13989 D33 -3.12666 -0.00033 -0.01038 0.00092 -0.00945 -3.13611 D34 0.00697 0.00021 -0.00068 -0.00145 -0.00214 0.00483 D35 3.13776 0.00029 0.00471 -0.00080 0.00392 -3.14150 D36 0.00395 -0.00026 -0.00473 0.00151 -0.00323 0.00072 Item Value Threshold Converged? Maximum Force 0.004264 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.068473 0.001800 NO RMS Displacement 0.013973 0.001200 NO Predicted change in Energy=-7.768635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025106 0.002829 -0.003325 2 6 0 0.010899 0.007196 1.499919 3 6 0 1.193483 -0.022563 2.233979 4 6 0 1.179474 -0.039445 3.622122 5 6 0 -0.024306 -0.025286 4.306077 6 6 0 -1.212905 0.006996 3.583311 7 6 0 -1.192297 0.023680 2.194717 8 1 0 -2.136313 0.051868 1.664988 9 6 0 -2.538237 0.028866 4.254506 10 8 0 -2.449709 0.017044 5.598488 11 1 0 -3.355598 0.032832 5.933505 12 8 0 -3.596194 0.055207 3.685508 13 1 0 -0.051499 -0.035997 5.385692 14 1 0 2.111330 -0.061115 4.170306 15 1 0 2.140851 -0.030155 1.708830 16 1 0 1.006442 0.271863 -0.389898 17 1 0 -0.227826 -0.986500 -0.387904 18 1 0 -0.706415 0.704398 -0.402658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503317 0.000000 3 C 2.524139 1.392205 0.000000 4 C 3.805025 2.423115 1.388316 0.000000 5 C 4.309777 2.806567 2.403458 1.384588 0.000000 6 C 3.794291 2.416241 2.759036 2.393145 1.391475 7 C 2.512746 1.389495 2.386551 2.768893 2.413389 8 H 2.730825 2.154011 3.378880 3.851383 3.382584 9 C 4.969963 3.753174 4.243926 3.771731 2.515042 10 O 6.124150 4.780477 4.959268 4.132818 2.748581 11 H 6.831984 5.566924 5.863761 5.090638 3.708019 12 O 5.169530 4.217846 5.005396 4.777027 3.626288 13 H 5.389701 3.886514 3.388725 2.150695 1.080010 14 H 4.666435 3.398153 2.143197 1.081356 2.140247 15 H 2.721937 2.140498 1.083210 2.141265 3.381364 16 H 1.088503 2.152338 2.646960 4.027797 4.816941 17 H 1.091168 2.146695 3.134257 4.354046 4.795708 18 H 1.089398 2.149519 3.330156 4.506521 4.813513 6 7 8 9 10 6 C 0.000000 7 C 1.388848 0.000000 8 H 2.129473 1.082854 0.000000 9 C 1.485760 2.460552 2.620625 0.000000 10 O 2.364471 3.628607 3.946118 1.346946 0.000000 11 H 3.180442 4.319548 4.439285 1.867386 0.965981 12 O 2.385966 2.828811 2.492743 1.201552 2.230555 13 H 2.144595 3.389293 4.265888 2.732700 2.408216 14 H 3.376350 3.850207 4.932732 4.651199 4.780051 15 H 3.842231 3.368807 4.278174 5.327083 6.017051 16 H 4.558733 3.402393 3.761364 5.847588 6.918864 17 H 4.210459 2.936086 2.989130 5.284027 6.463803 18 H 4.078095 2.728702 2.597223 5.049861 6.286914 11 12 13 14 15 11 H 0.000000 12 O 2.260946 0.000000 13 H 3.349911 3.932404 0.000000 14 H 5.744997 5.729257 2.481053 0.000000 15 H 6.932733 6.068626 4.280858 2.461847 0.000000 16 H 7.685698 6.151433 5.879749 4.703946 2.404736 17 H 7.126163 5.387369 5.853970 5.206272 3.304773 18 H 6.900445 5.048304 5.872146 5.425652 3.620066 16 17 18 16 H 0.000000 17 H 1.762640 0.000000 18 H 1.766672 1.757384 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908968 -1.390514 0.006706 2 6 0 1.786781 -0.390291 -0.007951 3 6 0 2.038901 0.978893 -0.006301 4 6 0 1.002204 1.902271 0.001092 5 6 0 -0.313565 1.471209 0.005486 6 6 0 -0.578108 0.105119 0.001351 7 6 0 0.463362 -0.813676 -0.005970 8 1 0 0.220439 -1.868912 -0.012113 9 6 0 -1.966226 -0.424609 0.000482 10 8 0 -2.901331 0.544846 0.001138 11 1 0 -3.758545 0.099533 0.000575 12 8 0 -2.256686 -1.590523 -0.001328 13 1 0 -1.130824 2.177252 0.009133 14 1 0 1.223239 2.960796 0.000826 15 1 0 3.064664 1.326892 -0.013400 16 1 0 3.852838 -0.929480 -0.278593 17 1 0 3.031294 -1.817382 1.003434 18 1 0 2.707137 -2.213693 -0.677714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6506222 0.9508844 0.7028626 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1478860848 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000365 0.000122 0.000480 Ang= -0.07 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124643434 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152095 -0.000037677 -0.000037059 2 6 -0.000354894 0.000045700 0.000010391 3 6 0.000075351 0.000001413 0.000023519 4 6 -0.000004723 -0.000017808 -0.000012858 5 6 -0.000016845 -0.000010419 -0.000032996 6 6 0.000055059 0.000017044 0.000049148 7 6 0.000110395 -0.000043681 -0.000036265 8 1 0.000004633 0.000008779 0.000017625 9 6 0.000012728 0.000088819 0.000003376 10 8 0.000012352 -0.000056845 0.000098532 11 1 0.000057206 -0.000003376 -0.000001138 12 8 -0.000021198 -0.000016396 -0.000026179 13 1 0.000033027 0.000011055 -0.000017202 14 1 0.000023944 0.000011413 -0.000036183 15 1 -0.000008415 -0.000016090 0.000003030 16 1 0.000017044 -0.000019836 0.000033655 17 1 0.000092185 -0.000010817 -0.000034942 18 1 0.000064247 0.000048721 -0.000004452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354894 RMS 0.000065507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282608 RMS 0.000056338 Search for a local minimum. Step number 19 out of a maximum of 92 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 12 13 15 14 16 17 18 19 DE= -7.96D-05 DEPred=-7.77D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 8.4090D-02 2.6488D-01 Trust test= 1.02D+00 RLast= 8.83D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 -1 -1 0 0 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00010 0.01496 0.02041 0.02075 0.02086 Eigenvalues --- 0.02120 0.02130 0.02132 0.02147 0.02231 Eigenvalues --- 0.02266 0.02443 0.05531 0.07049 0.07335 Eigenvalues --- 0.12921 0.14314 0.15448 0.15787 0.15994 Eigenvalues --- 0.16016 0.16049 0.16648 0.21263 0.21858 Eigenvalues --- 0.23021 0.23447 0.23600 0.25257 0.30161 Eigenvalues --- 0.31350 0.32175 0.32236 0.32543 0.33273 Eigenvalues --- 0.33382 0.33520 0.33842 0.36124 0.42477 Eigenvalues --- 0.43557 0.44229 0.45890 0.47103 0.47371 Eigenvalues --- 0.52836 0.56548 0.95189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-6.42188752D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16555 -0.06466 -0.22874 0.12785 Iteration 1 RMS(Cart)= 0.01059596 RMS(Int)= 0.00013654 Iteration 2 RMS(Cart)= 0.00014099 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84086 0.00003 -0.00001 0.00013 0.00012 2.84098 R2 2.05697 0.00001 -0.00002 0.00004 0.00002 2.05699 R3 2.06201 0.00000 -0.00020 0.00002 -0.00017 2.06184 R4 2.05866 -0.00002 0.00017 -0.00009 0.00009 2.05875 R5 2.63089 0.00008 -0.00009 0.00021 0.00013 2.63101 R6 2.62577 -0.00011 0.00013 -0.00027 -0.00014 2.62562 R7 2.62354 -0.00007 0.00004 -0.00006 -0.00002 2.62351 R8 2.04697 -0.00001 -0.00004 -0.00002 -0.00006 2.04691 R9 2.61649 -0.00005 -0.00009 -0.00008 -0.00016 2.61633 R10 2.04347 0.00000 -0.00004 0.00006 0.00002 2.04348 R11 2.62951 -0.00003 0.00009 -0.00005 0.00004 2.62954 R12 2.04092 -0.00001 -0.00005 0.00001 -0.00005 2.04087 R13 2.62454 0.00007 0.00003 0.00000 0.00003 2.62457 R14 2.80768 0.00000 -0.00008 0.00014 0.00005 2.80773 R15 2.04630 -0.00001 -0.00006 0.00005 -0.00002 2.04628 R16 2.54536 0.00007 -0.00008 0.00022 0.00014 2.54550 R17 2.27060 0.00004 -0.00002 0.00005 0.00003 2.27064 R18 1.82544 -0.00004 -0.00001 -0.00007 -0.00008 1.82536 A1 1.94220 -0.00013 -0.00083 -0.00052 -0.00135 1.94086 A2 1.93144 0.00008 0.00091 0.00013 0.00104 1.93247 A3 1.93727 0.00005 0.00000 0.00044 0.00044 1.93772 A4 1.88378 -0.00004 0.00013 -0.00040 -0.00027 1.88351 A5 1.89234 0.00000 -0.00073 0.00000 -0.00073 1.89161 A6 1.87449 0.00004 0.00054 0.00035 0.00089 1.87538 A7 2.11665 -0.00026 -0.00045 -0.00047 -0.00091 2.11574 A8 2.10392 0.00028 0.00046 0.00057 0.00103 2.10495 A9 2.06252 -0.00002 0.00000 -0.00010 -0.00010 2.06242 A10 2.11635 0.00004 -0.00001 0.00022 0.00021 2.11655 A11 2.07995 0.00000 0.00002 0.00003 0.00006 2.08000 A12 2.08689 -0.00004 -0.00001 -0.00025 -0.00026 2.08663 A13 2.09736 -0.00002 0.00000 -0.00016 -0.00015 2.09721 A14 2.09258 -0.00001 -0.00009 -0.00010 -0.00018 2.09240 A15 2.09324 0.00004 0.00008 0.00025 0.00033 2.09358 A16 2.07866 0.00000 0.00010 -0.00010 0.00000 2.07865 A17 2.11249 -0.00002 -0.00004 -0.00005 -0.00009 2.11240 A18 2.09204 0.00001 -0.00006 0.00015 0.00009 2.09213 A19 2.10242 0.00002 -0.00014 0.00028 0.00014 2.10256 A20 2.12664 -0.00004 -0.00007 -0.00011 -0.00018 2.12645 A21 2.05413 0.00001 0.00022 -0.00017 0.00005 2.05417 A22 2.10907 -0.00003 0.00005 -0.00014 -0.00009 2.10897 A23 2.10667 0.00001 0.00002 0.00000 0.00002 2.10669 A24 2.06745 0.00001 -0.00007 0.00014 0.00007 2.06752 A25 1.97360 -0.00002 0.00010 -0.00016 -0.00006 1.97354 A26 2.17951 -0.00002 0.00028 -0.00029 -0.00002 2.17949 A27 2.13007 0.00004 -0.00038 0.00046 0.00007 2.13015 A28 1.85904 -0.00001 -0.00012 0.00006 -0.00006 1.85898 D1 -0.29641 0.00001 0.03608 -0.00640 0.02968 -0.26673 D2 2.85990 0.00001 0.03439 -0.00605 0.02834 2.88824 D3 1.79803 -0.00007 0.03630 -0.00716 0.02915 1.82717 D4 -1.32885 -0.00007 0.03461 -0.00680 0.02780 -1.30105 D5 -2.40561 0.00007 0.03757 -0.00635 0.03122 -2.37439 D6 0.75070 0.00007 0.03588 -0.00600 0.02988 0.78058 D7 -3.12396 -0.00001 -0.00251 0.00071 -0.00180 -3.12575 D8 0.02029 -0.00001 -0.00252 0.00036 -0.00216 0.01813 D9 0.00326 0.00000 -0.00085 0.00038 -0.00048 0.00278 D10 -3.13568 0.00000 -0.00086 0.00002 -0.00084 -3.13652 D11 3.12414 0.00000 0.00212 -0.00034 0.00178 3.12592 D12 -0.01961 0.00000 0.00271 -0.00094 0.00176 -0.01784 D13 -0.00318 0.00000 0.00049 0.00000 0.00049 -0.00269 D14 3.13626 0.00000 0.00107 -0.00060 0.00047 3.13672 D15 -0.00127 0.00000 0.00053 -0.00031 0.00022 -0.00106 D16 -3.14009 0.00001 0.00014 0.00019 0.00032 -3.13977 D17 3.13765 0.00000 0.00054 0.00004 0.00058 3.13824 D18 -0.00117 0.00001 0.00015 0.00054 0.00069 -0.00048 D19 -0.00085 0.00000 0.00018 -0.00013 0.00005 -0.00080 D20 -3.13931 0.00000 -0.00055 0.00068 0.00012 -3.13919 D21 3.13797 -0.00001 0.00057 -0.00063 -0.00006 3.13791 D22 -0.00049 0.00000 -0.00016 0.00018 0.00002 -0.00048 D23 0.00092 0.00000 -0.00054 0.00051 -0.00004 0.00088 D24 -3.13746 -0.00001 -0.00116 0.00023 -0.00093 -3.13839 D25 3.13941 -0.00001 0.00018 -0.00030 -0.00011 3.13930 D26 0.00103 -0.00002 -0.00043 -0.00058 -0.00101 0.00002 D27 0.00114 0.00000 0.00021 -0.00044 -0.00024 0.00090 D28 -3.13834 0.00000 -0.00036 0.00014 -0.00022 -3.13856 D29 3.13965 0.00001 0.00079 -0.00017 0.00062 3.14027 D30 0.00017 0.00001 0.00022 0.00041 0.00064 0.00081 D31 0.00236 -0.00005 -0.00038 -0.00121 -0.00158 0.00077 D32 -3.13989 0.00001 -0.00059 -0.00025 -0.00084 -3.14073 D33 -3.13611 -0.00006 -0.00097 -0.00148 -0.00245 -3.13856 D34 0.00483 0.00000 -0.00119 -0.00053 -0.00171 0.00312 D35 -3.14150 0.00003 -0.00007 0.00048 0.00041 -3.14110 D36 0.00072 -0.00003 0.00013 -0.00044 -0.00031 0.00041 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.051427 0.001800 NO RMS Displacement 0.010596 0.001200 NO Predicted change in Energy=-1.038716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025435 0.002211 -0.003564 2 6 0 0.009965 0.006497 1.499732 3 6 0 1.192734 -0.020444 2.233730 4 6 0 1.179198 -0.035306 3.621888 5 6 0 -0.024414 -0.022169 4.305987 6 6 0 -1.213204 0.006987 3.583366 7 6 0 -1.193050 0.021649 2.194724 8 1 0 -2.137236 0.047209 1.665185 9 6 0 -2.538383 0.026431 4.255000 10 8 0 -2.449337 0.013804 5.599014 11 1 0 -3.355112 0.027643 5.934304 12 8 0 -3.596574 0.050875 3.686316 13 1 0 -0.051305 -0.031220 5.385598 14 1 0 2.111373 -0.054495 4.169639 15 1 0 2.140048 -0.027763 1.708545 16 1 0 1.014607 0.244648 -0.387784 17 1 0 -0.253343 -0.979425 -0.389727 18 1 0 -0.685115 0.724589 -0.403788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503381 0.000000 3 C 2.523606 1.392273 0.000000 4 C 3.804797 2.423304 1.388304 0.000000 5 C 4.309908 2.806612 2.403269 1.384502 0.000000 6 C 3.794775 2.416128 2.758770 2.393087 1.391493 7 C 2.513475 1.389420 2.386474 2.769043 2.413516 8 H 2.732012 2.153950 3.378834 3.851523 3.382701 9 C 4.970827 3.753129 4.243697 3.771611 2.514956 10 O 6.124828 4.780412 4.958931 4.132519 2.748358 11 H 6.832790 5.566832 5.863401 5.090305 3.707756 12 O 5.170738 4.217848 5.005254 4.776984 3.626246 13 H 5.389812 3.886532 3.388514 2.150542 1.079984 14 H 4.665831 3.398241 2.143082 1.081364 2.140378 15 H 2.720994 2.140568 1.083178 2.141067 3.381069 16 H 1.088514 2.151450 2.640897 4.022801 4.814793 17 H 1.091076 2.147424 3.145363 4.363094 4.797757 18 H 1.089445 2.149925 3.322332 4.501019 4.814161 6 7 8 9 10 6 C 0.000000 7 C 1.388865 0.000000 8 H 2.129524 1.082845 0.000000 9 C 1.485789 2.460626 2.620781 0.000000 10 O 2.364510 3.628706 3.946332 1.347019 0.000000 11 H 3.180425 4.319607 4.439480 1.867380 0.965939 12 O 2.385996 2.828892 2.492921 1.201569 2.230681 13 H 2.144647 3.389403 4.265997 2.732605 2.407931 14 H 3.376434 3.850363 4.932880 4.651243 4.779943 15 H 3.841935 3.368732 4.278161 5.326827 6.016638 16 H 4.559567 3.404824 3.766666 5.850367 6.920545 17 H 4.204737 2.926532 2.970807 5.273201 6.455534 18 H 4.085490 2.739414 2.616896 5.062246 6.296930 11 12 13 14 15 11 H 0.000000 12 O 2.261037 0.000000 13 H 3.349580 3.932331 0.000000 14 H 5.744845 5.729342 2.481184 0.000000 15 H 6.932308 6.068492 4.280509 2.461406 0.000000 16 H 7.688324 6.156203 5.877432 4.697072 2.394874 17 H 7.115373 5.371485 5.856133 5.218735 3.322157 18 H 6.912743 5.065514 5.872815 5.416969 3.606873 16 17 18 16 H 0.000000 17 H 1.762401 0.000000 18 H 1.766254 1.757922 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909867 -1.389740 0.006616 2 6 0 1.786593 -0.390628 -0.007021 3 6 0 2.038570 0.978652 -0.005533 4 6 0 1.001964 1.902122 0.000677 5 6 0 -0.313702 1.471012 0.004279 6 6 0 -0.578166 0.104887 0.000609 7 6 0 0.463249 -0.814006 -0.005514 8 1 0 0.220320 -1.869234 -0.011116 9 6 0 -1.966375 -0.424682 0.000117 10 8 0 -2.901356 0.544992 0.002576 11 1 0 -3.758586 0.099801 0.002484 12 8 0 -2.256962 -1.590582 -0.002118 13 1 0 -1.130920 2.177067 0.006889 14 1 0 1.223291 2.960593 0.000003 15 1 0 3.064254 1.326810 -0.011472 16 1 0 3.857576 -0.920153 -0.250673 17 1 0 3.015244 -1.838699 0.995444 18 1 0 2.723360 -2.197167 -0.700608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6512142 0.9507271 0.7028189 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1425654846 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000319 0.000096 -0.000049 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124645045 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072421 0.000045911 -0.000009535 2 6 -0.000067075 0.000010879 0.000000073 3 6 0.000016567 -0.000015826 0.000013242 4 6 0.000005347 0.000003040 -0.000019938 5 6 0.000008195 0.000017632 -0.000013075 6 6 0.000008282 -0.000014912 0.000023261 7 6 0.000033764 -0.000005827 -0.000015367 8 1 -0.000014010 0.000004203 0.000013289 9 6 0.000007822 0.000020756 -0.000001745 10 8 0.000023760 -0.000025192 0.000020392 11 1 0.000018575 0.000001676 0.000018364 12 8 0.000012935 0.000009897 0.000015217 13 1 0.000013675 -0.000005060 -0.000001346 14 1 0.000003555 -0.000005687 -0.000015048 15 1 -0.000010383 0.000001946 -0.000019299 16 1 -0.000012200 -0.000035299 0.000004998 17 1 0.000018424 -0.000020469 -0.000010660 18 1 0.000005187 0.000012331 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072421 RMS 0.000020691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055083 RMS 0.000014292 Search for a local minimum. Step number 20 out of a maximum of 92 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 7 8 9 12 13 11 15 14 16 17 18 19 20 DE= -1.61D-06 DEPred=-1.04D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 1.4142D-01 2.1660D-01 Trust test= 1.55D+00 RLast= 7.22D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 0 0 0 -1 -1 0 0 1 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00003 0.01489 0.02006 0.02088 0.02122 Eigenvalues --- 0.02125 0.02130 0.02166 0.02175 0.02263 Eigenvalues --- 0.02274 0.02357 0.06699 0.06874 0.07951 Eigenvalues --- 0.13008 0.14252 0.15623 0.15991 0.16000 Eigenvalues --- 0.16045 0.16283 0.16979 0.21212 0.21841 Eigenvalues --- 0.23418 0.23576 0.25074 0.29624 0.30936 Eigenvalues --- 0.31460 0.32172 0.32484 0.32649 0.33303 Eigenvalues --- 0.33414 0.33669 0.35088 0.36033 0.42553 Eigenvalues --- 0.43979 0.44273 0.45748 0.46541 0.47911 Eigenvalues --- 0.53072 0.57003 0.95784 Eigenvalue 1 is 3.10D-05 Eigenvector: D5 D3 D1 D6 D4 1 -0.42703 -0.41185 -0.41121 -0.40794 -0.39276 D2 D8 D12 D7 D11 1 -0.39212 0.02842 -0.02652 0.02493 -0.02362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.93264771D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02448 -0.12106 -0.01846 -0.04563 0.16067 Iteration 1 RMS(Cart)= 0.01437048 RMS(Int)= 0.00025265 Iteration 2 RMS(Cart)= 0.00026126 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84098 0.00001 0.00003 0.00001 0.00004 2.84102 R2 2.05699 -0.00001 -0.00004 -0.00003 -0.00007 2.05692 R3 2.06184 0.00001 -0.00021 0.00004 -0.00017 2.06166 R4 2.05875 -0.00001 0.00025 -0.00002 0.00023 2.05898 R5 2.63101 0.00002 -0.00012 0.00003 -0.00009 2.63092 R6 2.62562 -0.00003 0.00011 -0.00005 0.00006 2.62569 R7 2.62351 -0.00002 0.00011 0.00001 0.00012 2.62363 R8 2.04691 0.00000 -0.00003 -0.00001 -0.00004 2.04688 R9 2.61633 -0.00001 -0.00018 -0.00001 -0.00019 2.61614 R10 2.04348 0.00000 0.00000 -0.00001 -0.00001 2.04347 R11 2.62954 -0.00001 0.00014 -0.00001 0.00013 2.62967 R12 2.04087 0.00000 -0.00001 0.00001 0.00000 2.04088 R13 2.62457 0.00001 -0.00009 -0.00002 -0.00011 2.62447 R14 2.80773 -0.00001 -0.00003 -0.00001 -0.00004 2.80770 R15 2.04628 0.00001 0.00001 0.00003 0.00005 2.04633 R16 2.54550 0.00001 0.00004 0.00002 0.00006 2.54555 R17 2.27064 -0.00001 -0.00002 0.00001 -0.00001 2.27063 R18 1.82536 0.00000 -0.00003 0.00003 0.00000 1.82536 A1 1.94086 -0.00003 -0.00034 -0.00005 -0.00038 1.94048 A2 1.93247 0.00000 0.00065 -0.00015 0.00050 1.93298 A3 1.93772 0.00003 -0.00020 0.00021 0.00002 1.93773 A4 1.88351 -0.00002 0.00049 -0.00025 0.00024 1.88375 A5 1.89161 0.00001 -0.00067 0.00014 -0.00053 1.89108 A6 1.87538 0.00002 0.00007 0.00009 0.00015 1.87553 A7 2.11574 -0.00005 0.00007 0.00003 0.00011 2.11585 A8 2.10495 0.00006 -0.00003 -0.00003 -0.00006 2.10490 A9 2.06242 0.00000 -0.00003 -0.00001 -0.00004 2.06238 A10 2.11655 0.00001 0.00004 0.00003 0.00007 2.11662 A11 2.08000 -0.00001 0.00001 -0.00003 -0.00003 2.07998 A12 2.08663 0.00000 -0.00004 0.00001 -0.00004 2.08659 A13 2.09721 0.00000 -0.00002 -0.00002 -0.00004 2.09717 A14 2.09240 0.00000 -0.00004 0.00002 -0.00002 2.09237 A15 2.09358 0.00000 0.00006 0.00001 0.00006 2.09364 A16 2.07865 0.00000 0.00002 -0.00003 -0.00001 2.07865 A17 2.11240 0.00000 0.00005 0.00001 0.00006 2.11245 A18 2.09213 0.00000 -0.00007 0.00002 -0.00005 2.09208 A19 2.10256 0.00001 -0.00002 0.00006 0.00004 2.10260 A20 2.12645 -0.00001 -0.00004 -0.00004 -0.00008 2.12638 A21 2.05417 0.00000 0.00005 -0.00002 0.00003 2.05420 A22 2.10897 -0.00001 0.00000 -0.00003 -0.00003 2.10895 A23 2.10669 0.00001 0.00004 0.00001 0.00004 2.10674 A24 2.06752 0.00000 -0.00004 0.00002 -0.00002 2.06750 A25 1.97354 -0.00001 -0.00002 -0.00004 -0.00007 1.97348 A26 2.17949 0.00000 0.00006 -0.00003 0.00004 2.17953 A27 2.13015 0.00001 -0.00004 0.00007 0.00003 2.13018 A28 1.85898 0.00000 -0.00001 0.00003 0.00002 1.85900 D1 -0.26673 0.00002 0.04086 -0.00022 0.04064 -0.22609 D2 2.88824 0.00003 0.03886 0.00013 0.03898 2.92722 D3 1.82717 -0.00003 0.04169 -0.00067 0.04102 1.86819 D4 -1.30105 -0.00002 0.03969 -0.00032 0.03937 -1.26168 D5 -2.37439 0.00001 0.04207 -0.00052 0.04155 -2.33284 D6 0.78058 0.00002 0.04006 -0.00017 0.03990 0.82048 D7 -3.12575 0.00000 -0.00248 0.00038 -0.00210 -3.12785 D8 0.01813 0.00001 -0.00281 0.00046 -0.00235 0.01578 D9 0.00278 0.00000 -0.00052 0.00004 -0.00048 0.00230 D10 -3.13652 0.00000 -0.00085 0.00012 -0.00074 -3.13725 D11 3.12592 -0.00001 0.00243 -0.00057 0.00186 3.12778 D12 -0.01784 0.00000 0.00272 -0.00031 0.00241 -0.01543 D13 -0.00269 0.00000 0.00048 -0.00023 0.00025 -0.00244 D14 3.13672 0.00000 0.00078 0.00003 0.00081 3.13753 D15 -0.00106 0.00000 0.00022 0.00013 0.00035 -0.00071 D16 -3.13977 0.00000 -0.00015 -0.00004 -0.00020 -3.13997 D17 3.13824 0.00000 0.00055 0.00005 0.00061 3.13884 D18 -0.00048 0.00000 0.00018 -0.00012 0.00006 -0.00042 D19 -0.00080 0.00000 0.00013 -0.00011 0.00002 -0.00078 D20 -3.13919 0.00000 -0.00033 -0.00018 -0.00050 -3.13969 D21 3.13791 0.00000 0.00050 0.00007 0.00057 3.13847 D22 -0.00048 0.00000 0.00004 0.00000 0.00004 -0.00043 D23 0.00088 0.00000 -0.00016 -0.00008 -0.00025 0.00063 D24 -3.13839 0.00000 -0.00062 -0.00003 -0.00065 -3.13904 D25 3.13930 0.00000 0.00029 -0.00002 0.00027 3.13957 D26 0.00002 0.00000 -0.00017 0.00004 -0.00013 -0.00011 D27 0.00090 0.00001 -0.00015 0.00026 0.00011 0.00101 D28 -3.13856 0.00000 -0.00044 0.00000 -0.00043 -3.13900 D29 3.14027 0.00001 0.00029 0.00020 0.00050 3.14077 D30 0.00081 0.00000 0.00000 -0.00005 -0.00005 0.00076 D31 0.00077 -0.00002 -0.00062 -0.00057 -0.00119 -0.00041 D32 -3.14073 -0.00001 -0.00026 -0.00065 -0.00091 3.14154 D33 -3.13856 -0.00003 -0.00106 -0.00051 -0.00158 -3.14014 D34 0.00312 -0.00001 -0.00070 -0.00060 -0.00130 0.00181 D35 -3.14110 0.00001 0.00012 -0.00009 0.00002 -3.14107 D36 0.00041 -0.00001 -0.00024 -0.00001 -0.00025 0.00016 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.070625 0.001800 NO RMS Displacement 0.014371 0.001200 NO Predicted change in Energy=-7.341703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025410 0.001644 -0.003601 2 6 0 0.009970 0.005833 1.499715 3 6 0 1.192726 -0.017120 2.233781 4 6 0 1.179255 -0.029582 3.622025 5 6 0 -0.024313 -0.018416 4.306030 6 6 0 -1.213215 0.006316 3.583294 7 6 0 -1.193119 0.018865 2.194689 8 1 0 -2.137416 0.040569 1.665125 9 6 0 -2.538404 0.022625 4.254947 10 8 0 -2.449204 0.010426 5.598984 11 1 0 -3.354974 0.022082 5.934372 12 8 0 -3.596688 0.044119 3.686323 13 1 0 -0.051270 -0.026109 5.385652 14 1 0 2.111489 -0.045867 4.169758 15 1 0 2.140043 -0.023436 1.708628 16 1 0 1.023068 0.207275 -0.387236 17 1 0 -0.289975 -0.968370 -0.390710 18 1 0 -0.657095 0.750866 -0.403611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503401 0.000000 3 C 2.523660 1.392225 0.000000 4 C 3.804931 2.423362 1.388366 0.000000 5 C 4.309965 2.806629 2.403206 1.384400 0.000000 6 C 3.794738 2.416089 2.758675 2.393053 1.391563 7 C 2.513481 1.389454 2.386437 2.769078 2.413557 8 H 2.732028 2.154027 3.378837 3.851582 3.382759 9 C 4.970797 3.753106 4.243587 3.771513 2.514946 10 O 6.124766 4.780331 4.958730 4.132273 2.748210 11 H 6.832785 5.566803 5.863232 5.090074 3.707620 12 O 5.170777 4.217903 5.005209 4.776945 3.626267 13 H 5.389870 3.886551 3.388495 2.150485 1.079986 14 H 4.665931 3.398262 2.143119 1.081359 2.140321 15 H 2.721036 2.140494 1.083160 2.141083 3.380970 16 H 1.088477 2.151169 2.636070 4.019287 4.814009 17 H 1.090985 2.147730 3.160891 4.375158 4.799204 18 H 1.089566 2.150046 3.311718 4.492997 4.813826 6 7 8 9 10 6 C 0.000000 7 C 1.388808 0.000000 8 H 2.129482 1.082869 0.000000 9 C 1.485769 2.460584 2.620743 0.000000 10 O 2.364464 3.628643 3.946311 1.347049 0.000000 11 H 3.180401 4.319590 4.439512 1.867419 0.965941 12 O 2.385998 2.828914 2.492936 1.201566 2.230724 13 H 2.144682 3.389408 4.266002 2.732527 2.407681 14 H 3.376436 3.850393 4.932936 4.651178 4.779726 15 H 3.841823 3.368682 4.278159 5.326701 6.016411 16 H 4.561409 3.407832 3.772086 5.853891 6.923167 17 H 4.194651 2.911115 2.942355 5.255439 6.441797 18 H 4.093780 2.752146 2.641124 5.076596 6.308015 11 12 13 14 15 11 H 0.000000 12 O 2.261114 0.000000 13 H 3.349310 3.932256 0.000000 14 H 5.744624 5.729319 2.481193 0.000000 15 H 6.932114 6.068437 4.280463 2.461398 0.000000 16 H 7.691832 6.161383 5.876640 4.692007 2.386107 17 H 7.098020 5.346184 5.857576 5.236021 3.347404 18 H 6.926738 5.086084 5.872502 5.405141 3.589580 16 17 18 16 H 0.000000 17 H 1.762452 0.000000 18 H 1.765986 1.758044 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909923 -1.389686 0.006210 2 6 0 1.786628 -0.390549 -0.006039 3 6 0 2.038464 0.978709 -0.004763 4 6 0 1.001778 1.902190 0.000242 5 6 0 -0.313762 1.471020 0.003241 6 6 0 -0.578128 0.104804 0.000215 7 6 0 0.463278 -0.814017 -0.004974 8 1 0 0.220366 -1.869279 -0.009682 9 6 0 -1.966317 -0.424765 -0.000048 10 8 0 -2.901255 0.544986 0.003408 11 1 0 -3.758523 0.099865 0.003402 12 8 0 -2.256940 -1.590652 -0.002633 13 1 0 -1.131073 2.176973 0.005381 14 1 0 1.223098 2.960658 -0.000388 15 1 0 3.064111 1.326931 -0.009668 16 1 0 3.863390 -0.912190 -0.212147 17 1 0 2.990233 -1.869065 0.982936 18 1 0 2.742777 -2.174807 -0.730541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6511166 0.9507600 0.7028296 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1438725559 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000435 0.000135 -0.000016 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124646448 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040058 0.000102136 0.000016507 2 6 0.000066455 0.000012238 -0.000004706 3 6 -0.000015130 -0.000003247 -0.000015507 4 6 0.000001842 -0.000010191 0.000003561 5 6 0.000019869 0.000007729 0.000001009 6 6 0.000001629 -0.000001360 -0.000023302 7 6 -0.000021843 -0.000018086 0.000021116 8 1 -0.000007261 0.000010863 0.000006736 9 6 -0.000000690 -0.000007868 0.000017561 10 8 0.000010759 -0.000008399 0.000002894 11 1 0.000019536 0.000002006 0.000016093 12 8 0.000013762 0.000017541 0.000021838 13 1 0.000015079 -0.000002495 -0.000003931 14 1 0.000005579 -0.000002112 -0.000011760 15 1 -0.000010904 0.000003674 -0.000016678 16 1 -0.000016723 -0.000047710 -0.000021118 17 1 -0.000015982 -0.000029949 -0.000007187 18 1 -0.000025918 -0.000024768 -0.000003126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102136 RMS 0.000022967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052987 RMS 0.000013364 Search for a local minimum. Step number 21 out of a maximum of 92 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 2 3 4 5 6 7 8 9 12 13 11 15 14 16 17 18 19 20 21 DE= -1.40D-06 DEPred=-7.34D-07 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 9.88D-02 DXNew= 2.3784D-01 2.9627D-01 Trust test= 1.91D+00 RLast= 9.88D-02 DXMaxT set to 2.38D-01 ITU= 1 1 1 -1 0 0 0 0 -1 -1 0 0 1 -1 0 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00006 0.01437 0.01840 0.02087 0.02091 Eigenvalues --- 0.02121 0.02124 0.02134 0.02146 0.02233 Eigenvalues --- 0.02265 0.02329 0.06481 0.06669 0.08486 Eigenvalues --- 0.12752 0.13892 0.14905 0.15946 0.15994 Eigenvalues --- 0.16035 0.16301 0.16894 0.20913 0.21764 Eigenvalues --- 0.23406 0.23647 0.24861 0.29381 0.31224 Eigenvalues --- 0.31863 0.31934 0.32420 0.32868 0.33233 Eigenvalues --- 0.33408 0.33508 0.34502 0.35398 0.42576 Eigenvalues --- 0.44123 0.45051 0.45654 0.46570 0.46890 Eigenvalues --- 0.54092 0.57171 0.94126 Eigenvalue 1 is 5.53D-05 Eigenvector: D5 D3 D1 D6 D4 1 0.41796 0.41681 0.41112 0.40265 0.40151 D2 D8 D12 D7 D11 1 0.39581 -0.02298 0.02235 -0.01898 0.01809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.51051296D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61192 -0.89566 0.23194 0.00768 0.04412 Iteration 1 RMS(Cart)= 0.00659831 RMS(Int)= 0.00005317 Iteration 2 RMS(Cart)= 0.00005499 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84102 0.00000 -0.00001 0.00003 0.00003 2.84105 R2 2.05692 0.00000 -0.00005 0.00001 -0.00005 2.05688 R3 2.06166 0.00003 -0.00006 0.00010 0.00004 2.06170 R4 2.05898 -0.00001 0.00011 -0.00006 0.00006 2.05904 R5 2.63092 -0.00001 -0.00009 0.00000 -0.00010 2.63083 R6 2.62569 0.00002 0.00006 0.00002 0.00009 2.62577 R7 2.62363 0.00002 0.00009 0.00003 0.00012 2.62375 R8 2.04688 0.00000 -0.00001 -0.00003 -0.00004 2.04684 R9 2.61614 0.00000 -0.00009 -0.00003 -0.00013 2.61601 R10 2.04347 0.00000 -0.00001 0.00001 0.00000 2.04347 R11 2.62967 0.00001 0.00008 0.00001 0.00009 2.62976 R12 2.04088 0.00000 0.00002 -0.00003 -0.00001 2.04087 R13 2.62447 -0.00002 -0.00010 -0.00005 -0.00015 2.62432 R14 2.80770 0.00001 -0.00003 0.00013 0.00010 2.80780 R15 2.04633 0.00000 0.00005 -0.00002 0.00003 2.04636 R16 2.54555 -0.00001 0.00001 0.00001 0.00002 2.54557 R17 2.27063 -0.00001 0.00001 -0.00005 -0.00005 2.27058 R18 1.82536 0.00000 0.00005 -0.00007 -0.00002 1.82535 A1 1.94048 0.00002 0.00028 -0.00003 0.00025 1.94073 A2 1.93298 -0.00003 -0.00008 -0.00016 -0.00024 1.93273 A3 1.93773 0.00002 -0.00015 0.00039 0.00024 1.93797 A4 1.88375 -0.00003 0.00028 -0.00052 -0.00025 1.88351 A5 1.89108 0.00001 -0.00007 0.00027 0.00020 1.89128 A6 1.87553 -0.00001 -0.00027 0.00005 -0.00022 1.87531 A7 2.11585 0.00005 0.00044 0.00003 0.00047 2.11631 A8 2.10490 -0.00005 -0.00044 0.00000 -0.00044 2.10446 A9 2.06238 0.00000 0.00000 -0.00004 -0.00003 2.06235 A10 2.11662 0.00000 -0.00001 0.00003 0.00002 2.11664 A11 2.07998 0.00000 -0.00002 0.00002 0.00000 2.07997 A12 2.08659 0.00001 0.00003 -0.00005 -0.00001 2.08658 A13 2.09717 0.00000 0.00001 -0.00002 0.00000 2.09716 A14 2.09237 0.00000 0.00003 -0.00004 -0.00001 2.09236 A15 2.09364 0.00000 -0.00004 0.00006 0.00002 2.09366 A16 2.07865 0.00000 -0.00002 0.00000 -0.00003 2.07862 A17 2.11245 0.00000 0.00006 -0.00003 0.00003 2.11249 A18 2.09208 0.00000 -0.00004 0.00003 -0.00001 2.09208 A19 2.10260 0.00000 0.00001 0.00002 0.00004 2.10264 A20 2.12638 0.00000 0.00001 0.00001 0.00002 2.12640 A21 2.05420 0.00000 -0.00003 -0.00003 -0.00006 2.05415 A22 2.10895 0.00001 0.00000 0.00001 0.00001 2.10896 A23 2.10674 0.00000 0.00000 -0.00002 -0.00003 2.10671 A24 2.06750 0.00000 0.00000 0.00002 0.00002 2.06752 A25 1.97348 0.00001 -0.00003 0.00004 0.00001 1.97348 A26 2.17953 0.00000 -0.00001 -0.00001 -0.00002 2.17952 A27 2.13018 0.00000 0.00004 -0.00004 0.00001 2.13018 A28 1.85900 0.00000 0.00007 0.00003 0.00009 1.85910 D1 -0.22609 0.00002 0.01563 0.00291 0.01854 -0.20755 D2 2.92722 0.00003 0.01501 0.00377 0.01878 2.94601 D3 1.86819 -0.00001 0.01612 0.00212 0.01823 1.88643 D4 -1.26168 0.00000 0.01550 0.00298 0.01848 -1.24320 D5 -2.33284 -0.00002 0.01563 0.00232 0.01795 -2.31488 D6 0.82048 -0.00001 0.01501 0.00319 0.01820 0.83868 D7 -3.12785 0.00001 -0.00065 0.00093 0.00028 -3.12757 D8 0.01578 0.00001 -0.00076 0.00067 -0.00009 0.01569 D9 0.00230 0.00000 -0.00005 0.00009 0.00004 0.00234 D10 -3.13725 0.00000 -0.00016 -0.00018 -0.00033 -3.13759 D11 3.12778 -0.00002 0.00058 -0.00087 -0.00029 3.12748 D12 -0.01543 -0.00001 0.00086 -0.00088 -0.00003 -0.01546 D13 -0.00244 -0.00001 -0.00002 -0.00004 -0.00006 -0.00251 D14 3.13753 0.00000 0.00025 -0.00005 0.00021 3.13774 D15 -0.00071 0.00000 0.00008 -0.00004 0.00004 -0.00067 D16 -3.13997 0.00000 -0.00027 0.00010 -0.00017 -3.14013 D17 3.13884 0.00000 0.00018 0.00023 0.00041 3.13925 D18 -0.00042 0.00000 -0.00017 0.00037 0.00021 -0.00021 D19 -0.00078 0.00000 -0.00003 -0.00006 -0.00009 -0.00087 D20 -3.13969 0.00000 -0.00029 0.00009 -0.00020 -3.13989 D21 3.13847 0.00000 0.00032 -0.00020 0.00012 3.13859 D22 -0.00043 0.00000 0.00007 -0.00006 0.00001 -0.00043 D23 0.00063 0.00000 -0.00005 0.00011 0.00006 0.00070 D24 -3.13904 0.00000 0.00002 -0.00022 -0.00021 -3.13925 D25 3.13957 0.00000 0.00021 -0.00003 0.00017 3.13974 D26 -0.00011 0.00000 0.00027 -0.00037 -0.00010 -0.00021 D27 0.00101 0.00000 0.00007 -0.00006 0.00001 0.00102 D28 -3.13900 0.00000 -0.00020 -0.00005 -0.00025 -3.13925 D29 3.14077 0.00000 0.00001 0.00026 0.00027 3.14104 D30 0.00076 0.00000 -0.00026 0.00027 0.00001 0.00077 D31 -0.00041 -0.00001 -0.00033 -0.00075 -0.00107 -0.00149 D32 3.14154 -0.00001 -0.00023 -0.00063 -0.00086 3.14069 D33 -3.14014 -0.00001 -0.00027 -0.00107 -0.00134 -3.14148 D34 0.00181 -0.00001 -0.00017 -0.00096 -0.00112 0.00069 D35 -3.14107 0.00000 -0.00005 0.00011 0.00006 -3.14101 D36 0.00016 0.00000 -0.00015 0.00000 -0.00015 0.00002 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.034340 0.001800 NO RMS Displacement 0.006598 0.001200 NO Predicted change in Energy=-2.350073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025177 0.001215 -0.003552 2 6 0 0.010309 0.006341 1.499782 3 6 0 1.192981 -0.014981 2.233936 4 6 0 1.179424 -0.026896 3.622250 5 6 0 -0.024150 -0.016853 4.306127 6 6 0 -1.213046 0.006309 3.583236 7 6 0 -1.192872 0.018345 2.194706 8 1 0 -2.137165 0.038579 1.665044 9 6 0 -2.538387 0.021093 4.254739 10 8 0 -2.449377 0.007877 5.598790 11 1 0 -3.355168 0.018529 5.934132 12 8 0 -3.596580 0.042044 3.685977 13 1 0 -0.051218 -0.024320 5.385742 14 1 0 2.111642 -0.042065 4.170043 15 1 0 2.140329 -0.020795 1.708873 16 1 0 1.026050 0.189103 -0.387846 17 1 0 -0.307064 -0.963493 -0.389882 18 1 0 -0.644598 0.761686 -0.403933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503417 0.000000 3 C 2.523961 1.392174 0.000000 4 C 3.805196 2.423387 1.388431 0.000000 5 C 4.309999 2.806652 2.403203 1.384334 0.000000 6 C 3.794505 2.416067 2.758628 2.393018 1.391611 7 C 2.513221 1.389500 2.386408 2.769065 2.413555 8 H 2.731544 2.154065 3.378813 3.851584 3.382783 9 C 4.970443 3.753114 4.243590 3.771534 2.515049 10 O 6.124517 4.780369 4.958784 4.132326 2.748330 11 H 6.832506 5.566871 5.863296 5.090127 3.707740 12 O 5.170244 4.217864 5.005154 4.776927 3.626336 13 H 5.389897 3.886569 3.388510 2.150440 1.079981 14 H 4.666273 3.398270 2.143171 1.081359 2.140272 15 H 2.721535 2.140430 1.083141 2.141118 3.380934 16 H 1.088453 2.151341 2.635006 4.018836 4.814428 17 H 1.091007 2.147588 3.167685 4.379961 4.798819 18 H 1.089596 2.150252 3.307304 4.489885 4.814119 6 7 8 9 10 6 C 0.000000 7 C 1.388729 0.000000 8 H 2.129436 1.082885 0.000000 9 C 1.485822 2.460519 2.620650 0.000000 10 O 2.364525 3.628595 3.946236 1.347060 0.000000 11 H 3.180496 4.319587 4.439488 1.867484 0.965932 12 O 2.386015 2.828827 2.492805 1.201541 2.230716 13 H 2.144717 3.389382 4.265997 2.732626 2.407820 14 H 3.376423 3.850380 4.932939 4.651230 4.779824 15 H 3.841757 3.368649 4.278131 5.326686 6.016452 16 H 4.562505 3.409156 3.773982 5.855513 6.924684 17 H 4.188912 2.903232 2.928505 5.246020 6.434071 18 H 4.097712 2.757913 2.651661 5.083124 6.313331 11 12 13 14 15 11 H 0.000000 12 O 2.261202 0.000000 13 H 3.349426 3.932327 0.000000 14 H 5.744711 5.729328 2.481170 0.000000 15 H 6.932161 6.068362 4.280451 2.461429 0.000000 16 H 7.693606 6.163308 5.877106 4.691087 2.383675 17 H 7.088615 5.333353 5.857076 5.243289 3.359045 18 H 6.933293 5.095042 5.872840 5.400383 3.582185 16 17 18 16 H 0.000000 17 H 1.762292 0.000000 18 H 1.766118 1.757945 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909592 -1.390000 0.006785 2 6 0 1.786718 -0.390375 -0.006060 3 6 0 2.038487 0.978843 -0.004911 4 6 0 1.001731 1.902344 -0.000130 5 6 0 -0.313735 1.471160 0.002812 6 6 0 -0.578036 0.104881 -0.000149 7 6 0 0.463328 -0.813869 -0.005143 8 1 0 0.220452 -1.869156 -0.009567 9 6 0 -1.966233 -0.424813 -0.000204 10 8 0 -2.901261 0.544862 0.004699 11 1 0 -3.758524 0.099750 0.004765 12 8 0 -2.256744 -1.590700 -0.003569 13 1 0 -1.131084 2.177060 0.004961 14 1 0 1.223040 2.960815 -0.000699 15 1 0 3.064106 1.327097 -0.009388 16 1 0 3.865951 -0.910154 -0.192853 17 1 0 2.977383 -1.882377 0.978004 18 1 0 2.751603 -2.165364 -0.742261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6507208 0.9508417 0.7028467 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1440222118 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000067 0.000004 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124646829 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012409 0.000020916 0.000016124 2 6 0.000059685 -0.000027972 -0.000013918 3 6 -0.000017444 -0.000006668 -0.000031854 4 6 0.000008820 0.000004303 -0.000009092 5 6 0.000009101 0.000013361 0.000003183 6 6 -0.000032985 0.000011983 0.000005835 7 6 -0.000029566 -0.000003192 0.000017239 8 1 -0.000001976 0.000003356 0.000007725 9 6 0.000038445 -0.000030720 0.000035925 10 8 0.000032260 0.000002031 -0.000004496 11 1 0.000010945 0.000003541 0.000010139 12 8 -0.000015901 0.000023626 0.000006126 13 1 0.000014761 -0.000006057 -0.000000412 14 1 0.000005704 -0.000003080 -0.000014194 15 1 -0.000002742 0.000002572 -0.000018905 16 1 -0.000018585 0.000004441 -0.000024072 17 1 -0.000039576 0.000002034 0.000007075 18 1 -0.000033354 -0.000014473 0.000007571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059685 RMS 0.000019437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051591 RMS 0.000012845 Search for a local minimum. Step number 22 out of a maximum of 92 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 12 13 11 15 14 16 17 18 19 20 21 22 DE= -3.81D-07 DEPred=-2.35D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 4.51D-02 DXMaxT set to 2.38D-01 ITU= 0 1 1 1 -1 0 0 0 0 -1 -1 0 0 1 -1 0 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00018 0.01153 0.01696 0.02086 0.02096 Eigenvalues --- 0.02121 0.02129 0.02132 0.02148 0.02220 Eigenvalues --- 0.02267 0.02276 0.06208 0.06525 0.08469 Eigenvalues --- 0.12879 0.13673 0.15717 0.15891 0.15986 Eigenvalues --- 0.16016 0.16490 0.16939 0.20867 0.21984 Eigenvalues --- 0.23434 0.23566 0.25076 0.27585 0.29895 Eigenvalues --- 0.31234 0.32038 0.32209 0.32564 0.33298 Eigenvalues --- 0.33429 0.33502 0.34032 0.36480 0.42526 Eigenvalues --- 0.42952 0.44291 0.45053 0.46266 0.48239 Eigenvalues --- 0.53068 0.57733 0.93410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.45550158D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78227 -0.15076 0.34065 0.02897 -0.00113 Iteration 1 RMS(Cart)= 0.00713202 RMS(Int)= 0.00006231 Iteration 2 RMS(Cart)= 0.00006443 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84105 -0.00002 -0.00002 -0.00003 -0.00006 2.84099 R2 2.05688 0.00001 0.00003 0.00001 0.00005 2.05692 R3 2.06170 0.00000 0.00006 0.00002 0.00008 2.06178 R4 2.05904 0.00000 -0.00010 -0.00002 -0.00012 2.05892 R5 2.63083 -0.00003 0.00005 -0.00001 0.00004 2.63086 R6 2.62577 0.00003 -0.00004 0.00001 -0.00003 2.62574 R7 2.62375 0.00002 -0.00007 0.00000 -0.00006 2.62369 R8 2.04684 0.00000 0.00002 0.00001 0.00003 2.04687 R9 2.61601 0.00002 0.00010 0.00000 0.00010 2.61611 R10 2.04347 0.00000 0.00000 0.00000 0.00000 2.04347 R11 2.62976 0.00001 -0.00007 0.00001 -0.00006 2.62971 R12 2.04087 0.00000 0.00000 0.00001 0.00001 2.04088 R13 2.62432 -0.00001 0.00007 0.00000 0.00008 2.62439 R14 2.80780 -0.00002 -0.00001 -0.00005 -0.00006 2.80773 R15 2.04636 0.00000 -0.00002 0.00001 -0.00002 2.04634 R16 2.54557 -0.00002 -0.00003 0.00000 -0.00003 2.54555 R17 2.27058 0.00003 0.00002 0.00001 0.00003 2.27061 R18 1.82535 0.00001 0.00001 0.00001 0.00002 1.82537 A1 1.94073 0.00003 0.00012 0.00004 0.00017 1.94089 A2 1.93273 -0.00002 -0.00016 -0.00010 -0.00026 1.93247 A3 1.93797 -0.00002 -0.00007 0.00003 -0.00003 1.93794 A4 1.88351 0.00001 -0.00003 -0.00008 -0.00011 1.88340 A5 1.89128 0.00000 0.00017 0.00008 0.00025 1.89153 A6 1.87531 -0.00001 -0.00003 0.00002 -0.00001 1.87530 A7 2.11631 0.00004 -0.00012 0.00000 -0.00012 2.11619 A8 2.10446 -0.00005 0.00009 -0.00001 0.00008 2.10454 A9 2.06235 0.00001 0.00002 0.00001 0.00004 2.06239 A10 2.11664 -0.00001 -0.00003 -0.00002 -0.00005 2.11658 A11 2.07997 0.00001 0.00001 0.00000 0.00001 2.07998 A12 2.08658 0.00001 0.00002 0.00002 0.00004 2.08662 A13 2.09716 0.00001 0.00002 0.00001 0.00003 2.09720 A14 2.09236 0.00000 0.00001 0.00000 0.00001 2.09238 A15 2.09366 -0.00001 -0.00003 -0.00001 -0.00005 2.09361 A16 2.07862 0.00000 0.00001 0.00001 0.00002 2.07864 A17 2.11249 0.00000 -0.00003 0.00001 -0.00002 2.11247 A18 2.09208 0.00000 0.00002 -0.00002 0.00000 2.09208 A19 2.10264 -0.00001 -0.00003 -0.00002 -0.00005 2.10259 A20 2.12640 0.00001 0.00003 0.00000 0.00002 2.12642 A21 2.05415 0.00001 0.00000 0.00002 0.00002 2.05417 A22 2.10896 0.00001 0.00001 0.00001 0.00002 2.10897 A23 2.10671 -0.00001 -0.00002 0.00000 -0.00001 2.10670 A24 2.06752 0.00000 0.00001 -0.00001 0.00000 2.06752 A25 1.97348 0.00000 0.00003 -0.00002 0.00001 1.97350 A26 2.17952 0.00000 -0.00001 0.00000 -0.00001 2.17951 A27 2.13018 0.00000 -0.00003 0.00002 0.00000 2.13018 A28 1.85910 -0.00002 -0.00002 -0.00004 -0.00006 1.85903 D1 -0.20755 0.00000 -0.01980 -0.00025 -0.02005 -0.22760 D2 2.94601 -0.00001 -0.01921 -0.00039 -0.01959 2.92641 D3 1.88643 0.00002 -0.01986 -0.00039 -0.02025 1.86618 D4 -1.24320 0.00001 -0.01927 -0.00052 -0.01980 -1.26300 D5 -2.31488 -0.00001 -0.02005 -0.00041 -0.02045 -2.33534 D6 0.83868 -0.00002 -0.01946 -0.00054 -0.02000 0.81868 D7 -3.12757 0.00000 0.00076 -0.00009 0.00067 -3.12690 D8 0.01569 0.00000 0.00094 0.00006 0.00100 0.01669 D9 0.00234 0.00000 0.00018 0.00004 0.00022 0.00256 D10 -3.13759 0.00000 0.00037 0.00019 0.00056 -3.13703 D11 3.12748 0.00000 -0.00067 -0.00001 -0.00068 3.12681 D12 -0.01546 0.00000 -0.00093 0.00002 -0.00091 -0.01636 D13 -0.00251 0.00000 -0.00010 -0.00014 -0.00023 -0.00274 D14 3.13774 0.00000 -0.00036 -0.00011 -0.00046 3.13727 D15 -0.00067 0.00000 -0.00014 0.00009 -0.00005 -0.00072 D16 -3.14013 0.00000 0.00010 0.00002 0.00012 -3.14001 D17 3.13925 0.00000 -0.00033 -0.00006 -0.00039 3.13886 D18 -0.00021 0.00000 -0.00009 -0.00013 -0.00022 -0.00043 D19 -0.00087 0.00000 0.00001 -0.00012 -0.00011 -0.00098 D20 -3.13989 0.00000 0.00022 -0.00015 0.00008 -3.13981 D21 3.13859 0.00000 -0.00023 -0.00005 -0.00028 3.13831 D22 -0.00043 0.00000 -0.00002 -0.00008 -0.00009 -0.00052 D23 0.00070 0.00000 0.00008 0.00002 0.00010 0.00079 D24 -3.13925 0.00000 0.00031 0.00001 0.00032 -3.13894 D25 3.13974 0.00000 -0.00014 0.00005 -0.00009 3.13966 D26 -0.00021 0.00000 0.00010 0.00004 0.00013 -0.00007 D27 0.00102 0.00000 -0.00003 0.00011 0.00008 0.00110 D28 -3.13925 0.00000 0.00022 0.00008 0.00030 -3.13895 D29 3.14104 0.00000 -0.00025 0.00012 -0.00013 3.14091 D30 0.00077 0.00000 0.00000 0.00009 0.00009 0.00086 D31 -0.00149 0.00000 0.00071 -0.00057 0.00013 -0.00135 D32 3.14069 -0.00002 0.00055 -0.00059 -0.00004 3.14064 D33 -3.14148 0.00000 0.00093 -0.00058 0.00035 -3.14114 D34 0.00069 -0.00002 0.00077 -0.00060 0.00017 0.00086 D35 -3.14101 -0.00001 -0.00003 -0.00005 -0.00008 -3.14109 D36 0.00002 0.00001 0.00013 -0.00004 0.00009 0.00011 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.035336 0.001800 NO RMS Displacement 0.007132 0.001200 NO Predicted change in Energy=-8.813009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025230 0.001460 -0.003524 2 6 0 0.010263 0.006434 1.499780 3 6 0 1.192954 -0.016790 2.233881 4 6 0 1.179366 -0.029637 3.622152 5 6 0 -0.024229 -0.018574 4.306085 6 6 0 -1.213092 0.006685 3.583270 7 6 0 -1.192883 0.019661 2.194709 8 1 0 -2.137128 0.041818 1.665059 9 6 0 -2.538371 0.023054 4.254786 10 8 0 -2.449374 0.009190 5.598817 11 1 0 -3.355176 0.021048 5.934116 12 8 0 -3.596550 0.045875 3.686037 13 1 0 -0.051264 -0.026676 5.385703 14 1 0 2.111552 -0.046174 4.169960 15 1 0 2.140297 -0.023052 1.708780 16 1 0 1.022415 0.207802 -0.388007 17 1 0 -0.288943 -0.969462 -0.389521 18 1 0 -0.658780 0.749056 -0.403915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503387 0.000000 3 C 2.523865 1.392193 0.000000 4 C 3.805066 2.423338 1.388397 0.000000 5 C 4.309940 2.806629 2.403241 1.384387 0.000000 6 C 3.794544 2.416098 2.758707 2.393050 1.391580 7 C 2.513237 1.389483 2.386437 2.769041 2.413529 8 H 2.731592 2.154033 3.378822 3.851552 3.382751 9 C 4.970486 3.753115 4.243635 3.771548 2.515010 10 O 6.124537 4.780369 4.958833 4.132368 2.748319 11 H 6.832503 5.566842 5.863332 5.090169 3.707731 12 O 5.170312 4.217864 5.005201 4.776941 3.626306 13 H 5.389844 3.886551 3.388534 2.150482 1.079987 14 H 4.666153 3.398242 2.143149 1.081359 2.140292 15 H 2.721414 2.140466 1.083157 2.141127 3.381004 16 H 1.088477 2.151451 2.637010 4.020247 4.814687 17 H 1.091049 2.147407 3.160038 4.374097 4.798226 18 H 1.089533 2.150153 3.312613 4.493813 4.814147 6 7 8 9 10 6 C 0.000000 7 C 1.388768 0.000000 8 H 2.129462 1.082875 0.000000 9 C 1.485788 2.460542 2.620693 0.000000 10 O 2.364493 3.628613 3.946266 1.347046 0.000000 11 H 3.180441 4.319569 4.439473 1.867437 0.965942 12 O 2.385995 2.828845 2.492846 1.201558 2.230715 13 H 2.144697 3.389378 4.265995 2.732609 2.407828 14 H 3.376427 3.850356 4.932905 4.651212 4.779827 15 H 3.841851 3.368685 4.278140 5.326745 6.016520 16 H 4.561686 3.407839 3.771650 5.853961 6.923498 17 H 4.194041 2.910965 2.942749 5.254960 6.440917 18 H 4.093411 2.751387 2.639385 5.075769 6.307647 11 12 13 14 15 11 H 0.000000 12 O 2.261136 0.000000 13 H 3.349459 3.932326 0.000000 14 H 5.744726 5.729318 2.481166 0.000000 15 H 6.932217 6.068420 4.280504 2.461457 0.000000 16 H 7.692036 6.161079 5.877371 4.693164 2.387356 17 H 7.097272 5.346152 5.856496 5.234855 3.346605 18 H 6.926123 5.084551 5.872862 5.406243 3.590886 16 17 18 16 H 0.000000 17 H 1.762275 0.000000 18 H 1.766246 1.757923 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909605 -1.389959 0.007025 2 6 0 1.786691 -0.390430 -0.006328 3 6 0 2.038540 0.978794 -0.005211 4 6 0 1.001812 1.902275 -0.000108 5 6 0 -0.313718 1.471117 0.003134 6 6 0 -0.578083 0.104882 0.000012 7 6 0 0.463310 -0.813895 -0.005319 8 1 0 0.220431 -1.869170 -0.010147 9 6 0 -1.966262 -0.424764 -0.000138 10 8 0 -2.901266 0.544915 0.004682 11 1 0 -3.758517 0.099758 0.004618 12 8 0 -2.256800 -1.590661 -0.003683 13 1 0 -1.131033 2.177064 0.005463 14 1 0 1.223109 2.960747 -0.000820 15 1 0 3.064186 1.327006 -0.010285 16 1 0 3.863405 -0.913520 -0.212183 17 1 0 2.989885 -1.867377 0.984786 18 1 0 2.741689 -2.176648 -0.727827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6508496 0.9508215 0.7028450 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1447134048 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000215 -0.000068 0.000008 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124646600 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038895 -0.000003592 -0.000003391 2 6 0.000006749 0.000005777 -0.000005328 3 6 -0.000004273 -0.000000802 -0.000013450 4 6 0.000007905 -0.000004513 -0.000011196 5 6 0.000006697 0.000010248 -0.000001321 6 6 -0.000002348 0.000000173 0.000003822 7 6 -0.000009075 -0.000008812 0.000007340 8 1 -0.000004213 0.000002438 0.000010275 9 6 0.000014037 -0.000005918 0.000021223 10 8 0.000016949 -0.000006397 0.000005505 11 1 0.000020471 0.000002841 0.000012959 12 8 0.000002095 0.000014790 0.000016515 13 1 0.000016363 -0.000002306 -0.000004097 14 1 0.000007042 -0.000002557 -0.000014609 15 1 -0.000006882 -0.000002704 -0.000016197 16 1 -0.000017880 -0.000007285 0.000000619 17 1 -0.000008929 -0.000003041 -0.000008300 18 1 -0.000005811 0.000011661 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038895 RMS 0.000010781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018671 RMS 0.000005204 Search for a local minimum. Step number 23 out of a maximum of 92 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 2 3 4 5 6 7 8 9 12 13 11 15 14 16 17 18 19 20 21 22 23 DE= 2.29D-07 DEPred=-8.81D-08 R=-2.60D+00 Trust test=-2.60D+00 RLast= 4.91D-02 DXMaxT set to 1.19D-01 ITU= -1 0 1 1 1 -1 0 0 0 0 -1 -1 0 0 1 -1 0 0 1 1 ITU= 1 1 0 Eigenvalues --- 0.00021 0.00794 0.01561 0.02036 0.02097 Eigenvalues --- 0.02113 0.02127 0.02135 0.02140 0.02200 Eigenvalues --- 0.02266 0.02282 0.06332 0.06934 0.07886 Eigenvalues --- 0.12663 0.13561 0.15391 0.15870 0.15978 Eigenvalues --- 0.16019 0.16073 0.17013 0.20717 0.21671 Eigenvalues --- 0.23147 0.23577 0.23799 0.25196 0.29265 Eigenvalues --- 0.31104 0.32049 0.32144 0.32563 0.33229 Eigenvalues --- 0.33370 0.33503 0.33623 0.36750 0.42448 Eigenvalues --- 0.42551 0.44082 0.44988 0.46216 0.47498 Eigenvalues --- 0.52725 0.57402 0.94012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.51404976D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95038 0.42404 0.07612 -0.63961 0.18908 Iteration 1 RMS(Cart)= 0.00747679 RMS(Int)= 0.00006836 Iteration 2 RMS(Cart)= 0.00007069 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84099 0.00000 0.00001 -0.00003 -0.00002 2.84096 R2 2.05692 -0.00001 -0.00005 0.00002 -0.00004 2.05689 R3 2.06178 0.00000 -0.00003 0.00001 -0.00003 2.06176 R4 2.05892 0.00000 0.00011 -0.00002 0.00009 2.05901 R5 2.63086 -0.00001 -0.00010 -0.00004 -0.00014 2.63072 R6 2.62574 0.00001 0.00009 0.00005 0.00014 2.62588 R7 2.62369 0.00000 0.00011 0.00002 0.00013 2.62382 R8 2.04687 0.00000 -0.00002 0.00000 -0.00002 2.04685 R9 2.61611 0.00000 -0.00011 0.00001 -0.00010 2.61601 R10 2.04347 0.00000 -0.00001 0.00000 -0.00001 2.04347 R11 2.62971 0.00000 0.00009 0.00002 0.00011 2.62982 R12 2.04088 0.00000 0.00001 -0.00002 -0.00001 2.04087 R13 2.62439 0.00000 -0.00011 -0.00002 -0.00013 2.62426 R14 2.80773 0.00000 0.00001 0.00000 0.00001 2.80774 R15 2.04634 0.00000 0.00004 -0.00003 0.00001 2.04635 R16 2.54555 -0.00001 0.00001 -0.00003 -0.00002 2.54552 R17 2.27061 0.00000 -0.00003 0.00004 0.00001 2.27062 R18 1.82537 0.00000 0.00001 0.00000 0.00001 1.82537 A1 1.94089 -0.00002 0.00017 0.00003 0.00020 1.94109 A2 1.93247 0.00001 -0.00005 0.00003 -0.00002 1.93245 A3 1.93794 0.00001 0.00001 -0.00002 0.00000 1.93793 A4 1.88340 0.00000 0.00007 -0.00002 0.00006 1.88345 A5 1.89153 0.00000 -0.00004 0.00000 -0.00004 1.89149 A6 1.87530 0.00001 -0.00018 -0.00002 -0.00020 1.87511 A7 2.11619 -0.00001 0.00040 0.00001 0.00042 2.11661 A8 2.10454 0.00001 -0.00039 -0.00003 -0.00042 2.10412 A9 2.06239 0.00000 -0.00001 0.00002 0.00001 2.06240 A10 2.11658 0.00000 0.00000 -0.00003 -0.00003 2.11656 A11 2.07998 0.00000 -0.00002 0.00005 0.00003 2.08001 A12 2.08662 0.00000 0.00002 -0.00002 0.00000 2.08662 A13 2.09720 0.00000 0.00001 0.00001 0.00002 2.09722 A14 2.09238 0.00000 0.00002 -0.00004 -0.00003 2.09235 A15 2.09361 0.00000 -0.00003 0.00003 0.00000 2.09362 A16 2.07864 0.00000 -0.00001 0.00002 0.00000 2.07864 A17 2.11247 0.00000 0.00006 -0.00006 -0.00001 2.11246 A18 2.09208 0.00000 -0.00004 0.00004 0.00000 2.09208 A19 2.10259 0.00000 0.00001 -0.00004 -0.00003 2.10256 A20 2.12642 -0.00001 0.00001 0.00000 0.00000 2.12643 A21 2.05417 0.00001 -0.00002 0.00004 0.00003 2.05420 A22 2.10897 0.00000 0.00001 0.00002 0.00002 2.10900 A23 2.10670 0.00000 0.00001 -0.00007 -0.00007 2.10663 A24 2.06752 0.00000 -0.00001 0.00006 0.00004 2.06756 A25 1.97350 0.00000 -0.00002 0.00002 0.00000 1.97350 A26 2.17951 0.00000 0.00001 -0.00001 0.00001 2.17952 A27 2.13018 0.00000 0.00000 -0.00001 -0.00001 2.13017 A28 1.85903 0.00000 0.00006 -0.00007 -0.00001 1.85902 D1 -0.22760 0.00000 0.02063 0.00063 0.02127 -0.20633 D2 2.92641 0.00000 0.02021 0.00042 0.02063 2.94704 D3 1.86618 -0.00001 0.02080 0.00065 0.02145 1.88763 D4 -1.26300 -0.00001 0.02038 0.00043 0.02081 -1.24218 D5 -2.33534 0.00001 0.02056 0.00063 0.02119 -2.31415 D6 0.81868 0.00001 0.02013 0.00042 0.02055 0.83923 D7 -3.12690 0.00000 -0.00053 -0.00014 -0.00067 -3.12757 D8 0.01669 0.00000 -0.00073 -0.00016 -0.00089 0.01580 D9 0.00256 0.00000 -0.00012 0.00007 -0.00005 0.00251 D10 -3.13703 0.00000 -0.00032 0.00005 -0.00027 -3.13731 D11 3.12681 0.00000 0.00042 0.00025 0.00067 3.12748 D12 -0.01636 0.00000 0.00079 0.00002 0.00081 -0.01556 D13 -0.00274 0.00000 0.00001 0.00004 0.00005 -0.00269 D14 3.13727 0.00000 0.00038 -0.00019 0.00019 3.13746 D15 -0.00072 0.00000 0.00013 -0.00008 0.00005 -0.00067 D16 -3.14001 0.00000 -0.00022 0.00008 -0.00014 -3.14015 D17 3.13886 0.00000 0.00034 -0.00006 0.00028 3.13914 D18 -0.00043 0.00000 -0.00002 0.00010 0.00008 -0.00034 D19 -0.00098 0.00000 -0.00003 -0.00002 -0.00005 -0.00103 D20 -3.13981 0.00000 -0.00033 0.00007 -0.00025 -3.14006 D21 3.13831 0.00000 0.00033 -0.00018 0.00014 3.13845 D22 -0.00052 0.00000 0.00002 -0.00008 -0.00006 -0.00058 D23 0.00079 0.00000 -0.00009 0.00013 0.00005 0.00084 D24 -3.13894 0.00000 -0.00021 0.00003 -0.00018 -3.13912 D25 3.13966 0.00000 0.00021 0.00004 0.00025 3.13991 D26 -0.00007 0.00000 0.00009 -0.00006 0.00002 -0.00005 D27 0.00110 0.00000 0.00010 -0.00014 -0.00005 0.00105 D28 -3.13895 0.00000 -0.00026 0.00008 -0.00018 -3.13913 D29 3.14091 0.00000 0.00021 -0.00005 0.00017 3.14108 D30 0.00086 0.00000 -0.00014 0.00018 0.00003 0.00089 D31 -0.00135 -0.00001 -0.00064 -0.00045 -0.00109 -0.00245 D32 3.14064 -0.00001 -0.00057 -0.00055 -0.00112 3.13952 D33 -3.14114 -0.00001 -0.00077 -0.00054 -0.00131 3.14074 D34 0.00086 -0.00001 -0.00069 -0.00065 -0.00134 -0.00048 D35 -3.14109 0.00000 -0.00004 -0.00007 -0.00011 -3.14120 D36 0.00011 0.00000 -0.00011 0.00003 -0.00008 0.00003 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.037641 0.001800 NO RMS Displacement 0.007477 0.001200 NO Predicted change in Energy=-1.504135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025064 0.001091 -0.003455 2 6 0 0.010602 0.006291 1.499840 3 6 0 1.193210 -0.014790 2.233995 4 6 0 1.179508 -0.026620 3.622342 5 6 0 -0.024106 -0.016733 4.306154 6 6 0 -1.213003 0.006381 3.583208 7 6 0 -1.192678 0.018351 2.194709 8 1 0 -2.136885 0.038663 1.664908 9 6 0 -2.538361 0.021173 4.254618 10 8 0 -2.449470 0.006828 5.598639 11 1 0 -3.355321 0.017760 5.933853 12 8 0 -3.596521 0.043232 3.685793 13 1 0 -0.051204 -0.024302 5.385769 14 1 0 2.111674 -0.041621 4.170222 15 1 0 2.140596 -0.020376 1.708990 16 1 0 1.025900 0.187884 -0.388393 17 1 0 -0.308324 -0.963416 -0.389378 18 1 0 -0.644391 0.761924 -0.403647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503374 0.000000 3 C 2.524084 1.392117 0.000000 4 C 3.805248 2.423312 1.388464 0.000000 5 C 4.309927 2.806623 2.403269 1.384335 0.000000 6 C 3.794337 2.416119 2.758747 2.393059 1.391640 7 C 2.512990 1.389558 2.386441 2.769011 2.413502 8 H 2.731094 2.154065 3.378794 3.851529 3.382763 9 C 4.970185 3.753163 4.243681 3.771552 2.515069 10 O 6.124281 4.780388 4.958872 4.132354 2.748357 11 H 6.832197 5.566870 5.863372 5.090160 3.707774 12 O 5.169933 4.217949 5.005258 4.776961 3.626375 13 H 5.389824 3.886541 3.388559 2.150426 1.079982 14 H 4.666407 3.398197 2.143192 1.081356 2.140245 15 H 2.721839 2.140404 1.083145 2.141178 3.381006 16 H 1.088458 2.151564 2.635525 4.019403 4.814888 17 H 1.091035 2.147368 3.168057 4.380083 4.798438 18 H 1.089582 2.150176 3.307146 4.489654 4.813864 6 7 8 9 10 6 C 0.000000 7 C 1.388699 0.000000 8 H 2.129431 1.082880 0.000000 9 C 1.485794 2.460507 2.620703 0.000000 10 O 2.364490 3.628553 3.946259 1.347034 0.000000 11 H 3.180438 4.319516 4.439472 1.867422 0.965947 12 O 2.386009 2.828854 2.492897 1.201562 2.230702 13 H 2.144748 3.389343 4.266009 2.732676 2.407896 14 H 3.376443 3.850323 4.932879 4.651224 4.779828 15 H 3.841879 3.368699 4.278116 5.326780 6.016545 16 H 4.562811 3.409288 3.773794 5.855706 6.924993 17 H 4.188125 2.902319 2.927096 5.244919 6.432902 18 H 4.097460 2.757712 2.651333 5.082840 6.313154 11 12 13 14 15 11 H 0.000000 12 O 2.261106 0.000000 13 H 3.349530 3.932398 0.000000 14 H 5.744732 5.729342 2.481107 0.000000 15 H 6.932245 6.068468 4.280503 2.461494 0.000000 16 H 7.693818 6.163334 5.877595 4.691754 2.384311 17 H 7.087323 5.332223 5.856652 5.243668 3.360013 18 H 6.933024 5.094616 5.872594 5.400172 3.582092 16 17 18 16 H 0.000000 17 H 1.762284 0.000000 18 H 1.766246 1.757823 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909309 -1.390223 0.007149 2 6 0 1.786799 -0.390256 -0.005893 3 6 0 2.038608 0.978897 -0.005113 4 6 0 1.001787 1.902377 -0.000522 5 6 0 -0.313683 1.471205 0.002597 6 6 0 -0.578030 0.104904 -0.000188 7 6 0 0.463356 -0.813777 -0.005010 8 1 0 0.220574 -1.869082 -0.009414 9 6 0 -1.966202 -0.424778 -0.000223 10 8 0 -2.901221 0.544864 0.005700 11 1 0 -3.758459 0.099672 0.005517 12 8 0 -2.256724 -1.590680 -0.004586 13 1 0 -1.131007 2.177134 0.004764 14 1 0 1.223062 2.960851 -0.001358 15 1 0 3.064230 1.327150 -0.009834 16 1 0 3.866158 -0.910902 -0.191419 17 1 0 2.975978 -1.883088 0.978230 18 1 0 2.751357 -2.165291 -0.742191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6505575 0.9508839 0.7028585 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1452206379 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 0.000072 0.000009 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124646975 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001656 -0.000042939 -0.000010780 2 6 -0.000009055 0.000003937 -0.000002091 3 6 -0.000005255 -0.000002212 -0.000012265 4 6 0.000003907 0.000002025 -0.000009723 5 6 0.000012253 0.000007307 -0.000005185 6 6 0.000001558 -0.000005753 0.000004277 7 6 -0.000001527 0.000003213 0.000006474 8 1 -0.000007027 -0.000002611 0.000009102 9 6 0.000005746 0.000003391 0.000012877 10 8 0.000015320 -0.000003973 0.000012533 11 1 0.000024496 0.000003276 0.000012971 12 8 0.000009311 0.000006926 0.000016730 13 1 0.000014653 -0.000001127 -0.000000850 14 1 0.000008622 -0.000003908 -0.000014018 15 1 -0.000004575 -0.000005110 -0.000015699 16 1 -0.000021972 0.000017967 -0.000005539 17 1 -0.000027177 0.000012975 -0.000000457 18 1 -0.000020933 0.000006615 0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042939 RMS 0.000011922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013377 RMS 0.000003787 Search for a local minimum. Step number 24 out of a maximum of 92 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 12 13 11 15 14 16 17 18 19 20 21 22 23 24 DE= -3.75D-07 DEPred=-1.50D-07 R= 2.49D+00 Trust test= 2.49D+00 RLast= 5.15D-02 DXMaxT set to 1.19D-01 ITU= 0 -1 0 1 1 1 -1 0 0 0 0 -1 -1 0 0 1 -1 0 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00022 0.00756 0.01485 0.02028 0.02053 Eigenvalues --- 0.02082 0.02118 0.02131 0.02133 0.02159 Eigenvalues --- 0.02231 0.02266 0.06189 0.06821 0.07677 Eigenvalues --- 0.12988 0.13677 0.15643 0.15923 0.15975 Eigenvalues --- 0.16031 0.16620 0.17086 0.20629 0.21869 Eigenvalues --- 0.23029 0.23479 0.24123 0.25547 0.29821 Eigenvalues --- 0.31337 0.32055 0.32179 0.32565 0.33300 Eigenvalues --- 0.33387 0.33580 0.33761 0.36715 0.42459 Eigenvalues --- 0.42634 0.44482 0.45098 0.46252 0.47703 Eigenvalues --- 0.52079 0.57195 0.92936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.91936017D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93436 0.32874 -0.28301 0.17989 -0.15998 Iteration 1 RMS(Cart)= 0.00024094 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84096 0.00000 -0.00001 0.00001 0.00000 2.84097 R2 2.05689 0.00000 0.00000 -0.00001 -0.00001 2.05688 R3 2.06176 -0.00001 -0.00001 -0.00001 -0.00001 2.06175 R4 2.05901 0.00001 0.00000 0.00001 0.00001 2.05902 R5 2.63072 0.00000 0.00001 -0.00001 0.00000 2.63072 R6 2.62588 0.00000 -0.00001 0.00001 0.00001 2.62589 R7 2.62382 0.00000 -0.00001 0.00001 0.00000 2.62382 R8 2.04685 0.00000 0.00000 0.00000 0.00000 2.04685 R9 2.61601 0.00000 0.00000 -0.00001 -0.00001 2.61601 R10 2.04347 0.00000 0.00000 0.00000 0.00000 2.04347 R11 2.62982 0.00000 0.00000 0.00001 0.00000 2.62982 R12 2.04087 0.00000 0.00000 0.00000 0.00000 2.04087 R13 2.62426 0.00000 0.00001 -0.00002 0.00000 2.62426 R14 2.80774 0.00000 -0.00003 0.00001 -0.00002 2.80772 R15 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R16 2.54552 0.00000 0.00000 0.00000 0.00000 2.54552 R17 2.27062 0.00000 0.00001 -0.00001 0.00000 2.27062 R18 1.82537 -0.00001 0.00001 -0.00002 -0.00001 1.82536 A1 1.94109 0.00000 -0.00004 -0.00002 -0.00006 1.94103 A2 1.93245 0.00001 0.00002 0.00007 0.00009 1.93254 A3 1.93793 -0.00001 -0.00001 -0.00005 -0.00006 1.93788 A4 1.88345 0.00001 0.00001 0.00007 0.00008 1.88353 A5 1.89149 0.00000 -0.00002 -0.00004 -0.00006 1.89143 A6 1.87511 0.00000 0.00004 -0.00003 0.00001 1.87512 A7 2.11661 0.00000 -0.00005 0.00003 -0.00002 2.11659 A8 2.10412 0.00000 0.00005 -0.00003 0.00002 2.10414 A9 2.06240 0.00000 0.00000 -0.00001 0.00000 2.06239 A10 2.11656 0.00000 0.00000 0.00000 0.00000 2.11656 A11 2.08001 0.00000 0.00000 0.00000 0.00000 2.08001 A12 2.08662 0.00000 0.00001 -0.00001 0.00000 2.08662 A13 2.09722 0.00000 0.00000 0.00000 0.00000 2.09721 A14 2.09235 0.00000 0.00000 0.00001 0.00001 2.09236 A15 2.09362 0.00000 0.00000 0.00000 -0.00001 2.09361 A16 2.07864 0.00000 0.00000 0.00000 0.00000 2.07864 A17 2.11246 0.00000 0.00000 0.00000 0.00000 2.11246 A18 2.09208 0.00000 -0.00001 0.00000 -0.00001 2.09208 A19 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A20 2.12643 0.00000 -0.00001 -0.00001 -0.00001 2.12641 A21 2.05420 0.00000 0.00001 0.00000 0.00001 2.05421 A22 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A23 2.10663 0.00000 0.00001 -0.00001 0.00000 2.10663 A24 2.06756 0.00000 -0.00001 0.00001 0.00000 2.06756 A25 1.97350 0.00000 -0.00001 0.00000 -0.00001 1.97349 A26 2.17952 0.00000 0.00000 0.00000 0.00000 2.17952 A27 2.13017 0.00000 0.00000 0.00000 0.00001 2.13018 A28 1.85902 0.00000 -0.00001 0.00000 -0.00001 1.85901 D1 -0.20633 -0.00001 -0.00054 -0.00011 -0.00065 -0.20698 D2 2.94704 -0.00001 -0.00065 -0.00002 -0.00067 2.94638 D3 1.88763 0.00001 -0.00054 0.00001 -0.00053 1.88710 D4 -1.24218 0.00001 -0.00064 0.00010 -0.00055 -1.24273 D5 -2.31415 0.00000 -0.00048 -0.00001 -0.00049 -2.31465 D6 0.83923 0.00000 -0.00059 0.00008 -0.00051 0.83871 D7 -3.12757 0.00000 -0.00012 0.00005 -0.00007 -3.12765 D8 0.01580 0.00000 -0.00005 -0.00001 -0.00006 0.01574 D9 0.00251 0.00000 -0.00002 -0.00004 -0.00005 0.00245 D10 -3.13731 0.00000 0.00005 -0.00009 -0.00004 -3.13735 D11 3.12748 0.00000 0.00008 -0.00005 0.00003 3.12751 D12 -0.01556 0.00000 0.00009 -0.00002 0.00007 -0.01549 D13 -0.00269 0.00000 -0.00002 0.00004 0.00002 -0.00267 D14 3.13746 0.00000 -0.00001 0.00006 0.00005 3.13751 D15 -0.00067 0.00000 0.00004 0.00000 0.00003 -0.00063 D16 -3.14015 0.00000 0.00001 0.00000 0.00001 -3.14014 D17 3.13914 0.00000 -0.00003 0.00005 0.00002 3.13916 D18 -0.00034 0.00000 -0.00006 0.00006 0.00000 -0.00034 D19 -0.00103 0.00000 -0.00002 0.00005 0.00003 -0.00100 D20 -3.14006 0.00000 -0.00004 0.00002 -0.00002 -3.14008 D21 3.13845 0.00000 0.00001 0.00004 0.00005 3.13850 D22 -0.00058 0.00000 -0.00001 0.00002 0.00000 -0.00058 D23 0.00084 0.00000 -0.00002 -0.00004 -0.00006 0.00078 D24 -3.13912 0.00000 -0.00001 0.00002 0.00002 -3.13910 D25 3.13991 0.00000 0.00000 -0.00002 -0.00002 3.13988 D26 -0.00005 0.00000 0.00001 0.00004 0.00006 0.00001 D27 0.00105 0.00000 0.00004 0.00000 0.00004 0.00110 D28 -3.13913 0.00000 0.00003 -0.00002 0.00001 -3.13912 D29 3.14108 0.00000 0.00003 -0.00006 -0.00003 3.14104 D30 0.00089 0.00000 0.00001 -0.00008 -0.00007 0.00082 D31 -0.00245 -0.00001 -0.00006 -0.00036 -0.00042 -0.00287 D32 3.13952 -0.00001 -0.00007 -0.00035 -0.00041 3.13911 D33 3.14074 0.00000 -0.00005 -0.00029 -0.00034 3.14039 D34 -0.00048 0.00000 -0.00005 -0.00028 -0.00034 -0.00081 D35 -3.14120 0.00000 -0.00001 -0.00004 -0.00005 -3.14125 D36 0.00003 0.00000 -0.00001 -0.00005 -0.00006 -0.00003 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001082 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.105171D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,17) 1.091 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3921 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0831 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3843 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0814 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3916 -DE/DX = 0.0 ! ! R12 R(5,13) 1.08 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3887 -DE/DX = 0.0 ! ! R14 R(6,9) 1.4858 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0829 -DE/DX = 0.0 ! ! R16 R(9,10) 1.347 -DE/DX = 0.0 ! ! R17 R(9,12) 1.2016 -DE/DX = 0.0 ! ! R18 R(10,11) 0.9659 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.2162 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.7212 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.0353 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.9139 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.3745 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.4356 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2728 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.5573 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.1666 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.2697 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.1757 -DE/DX = 0.0 ! ! A12 A(4,3,15) 119.5545 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1617 -DE/DX = 0.0 ! ! A14 A(3,4,14) 119.8829 -DE/DX = 0.0 ! ! A15 A(5,4,14) 119.9553 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.0973 -DE/DX = 0.0 ! ! A17 A(4,5,13) 121.0351 -DE/DX = 0.0 ! ! A18 A(6,5,13) 119.8675 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.4679 -DE/DX = 0.0 ! ! A20 A(5,6,9) 121.8353 -DE/DX = 0.0 ! ! A21 A(7,6,9) 117.6967 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.8367 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.7009 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.4623 -DE/DX = 0.0 ! ! A25 A(6,9,10) 113.0731 -DE/DX = 0.0 ! ! A26 A(6,9,12) 124.8771 -DE/DX = 0.0 ! ! A27 A(10,9,12) 122.0497 -DE/DX = 0.0 ! ! A28 A(9,10,11) 106.5141 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -11.822 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) 168.8531 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 108.153 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -71.1718 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -132.5911 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) 48.0841 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.1968 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.905 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.1437 -DE/DX = 0.0 ! ! D10 D(7,2,3,15) -179.7545 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 179.1913 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -0.8913 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.1541 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.7633 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0383 -DE/DX = 0.0 ! ! D16 D(2,3,4,14) -179.9175 -DE/DX = 0.0 ! ! D17 D(15,3,4,5) 179.8595 -DE/DX = 0.0 ! ! D18 D(15,3,4,14) -0.0197 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.059 -DE/DX = 0.0 ! ! D20 D(3,4,5,13) -179.9124 -DE/DX = 0.0 ! ! D21 D(14,4,5,6) 179.8202 -DE/DX = 0.0 ! ! D22 D(14,4,5,13) -0.0332 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0482 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.8581 -DE/DX = 0.0 ! ! D25 D(13,5,6,7) 179.9033 -DE/DX = 0.0 ! ! D26 D(13,5,6,9) -0.0029 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0604 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -179.8588 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) 179.9704 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.0512 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -0.1403 -DE/DX = 0.0 ! ! D32 D(5,6,9,12) 179.8814 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 179.951 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) -0.0273 -DE/DX = 0.0 ! ! D35 D(6,9,10,11) -179.9772 -DE/DX = 0.0 ! ! D36 D(12,9,10,11) 0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025064 0.001091 -0.003455 2 6 0 0.010602 0.006291 1.499840 3 6 0 1.193210 -0.014790 2.233995 4 6 0 1.179508 -0.026620 3.622342 5 6 0 -0.024106 -0.016733 4.306154 6 6 0 -1.213003 0.006381 3.583208 7 6 0 -1.192678 0.018351 2.194709 8 1 0 -2.136885 0.038663 1.664908 9 6 0 -2.538361 0.021173 4.254618 10 8 0 -2.449470 0.006828 5.598639 11 1 0 -3.355321 0.017760 5.933853 12 8 0 -3.596521 0.043232 3.685793 13 1 0 -0.051204 -0.024302 5.385769 14 1 0 2.111674 -0.041621 4.170222 15 1 0 2.140596 -0.020376 1.708990 16 1 0 1.025900 0.187884 -0.388393 17 1 0 -0.308324 -0.963416 -0.389378 18 1 0 -0.644391 0.761924 -0.403647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503374 0.000000 3 C 2.524084 1.392117 0.000000 4 C 3.805248 2.423312 1.388464 0.000000 5 C 4.309927 2.806623 2.403269 1.384335 0.000000 6 C 3.794337 2.416119 2.758747 2.393059 1.391640 7 C 2.512990 1.389558 2.386441 2.769011 2.413502 8 H 2.731094 2.154065 3.378794 3.851529 3.382763 9 C 4.970185 3.753163 4.243681 3.771552 2.515069 10 O 6.124281 4.780388 4.958872 4.132354 2.748357 11 H 6.832197 5.566870 5.863372 5.090160 3.707774 12 O 5.169933 4.217949 5.005258 4.776961 3.626375 13 H 5.389824 3.886541 3.388559 2.150426 1.079982 14 H 4.666407 3.398197 2.143192 1.081356 2.140245 15 H 2.721839 2.140404 1.083145 2.141178 3.381006 16 H 1.088458 2.151564 2.635525 4.019403 4.814888 17 H 1.091035 2.147368 3.168057 4.380083 4.798438 18 H 1.089582 2.150176 3.307146 4.489654 4.813864 6 7 8 9 10 6 C 0.000000 7 C 1.388699 0.000000 8 H 2.129431 1.082880 0.000000 9 C 1.485794 2.460507 2.620703 0.000000 10 O 2.364490 3.628553 3.946259 1.347034 0.000000 11 H 3.180438 4.319516 4.439472 1.867422 0.965947 12 O 2.386009 2.828854 2.492897 1.201562 2.230702 13 H 2.144748 3.389343 4.266009 2.732676 2.407896 14 H 3.376443 3.850323 4.932879 4.651224 4.779828 15 H 3.841879 3.368699 4.278116 5.326780 6.016545 16 H 4.562811 3.409288 3.773794 5.855706 6.924993 17 H 4.188125 2.902319 2.927096 5.244919 6.432902 18 H 4.097460 2.757712 2.651333 5.082840 6.313154 11 12 13 14 15 11 H 0.000000 12 O 2.261106 0.000000 13 H 3.349530 3.932398 0.000000 14 H 5.744732 5.729342 2.481107 0.000000 15 H 6.932245 6.068468 4.280503 2.461494 0.000000 16 H 7.693818 6.163334 5.877595 4.691754 2.384311 17 H 7.087323 5.332223 5.856652 5.243668 3.360013 18 H 6.933024 5.094616 5.872594 5.400172 3.582092 16 17 18 16 H 0.000000 17 H 1.762284 0.000000 18 H 1.766246 1.757823 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909309 -1.390223 0.007149 2 6 0 1.786799 -0.390256 -0.005893 3 6 0 2.038608 0.978897 -0.005113 4 6 0 1.001787 1.902377 -0.000522 5 6 0 -0.313683 1.471205 0.002597 6 6 0 -0.578030 0.104904 -0.000188 7 6 0 0.463356 -0.813777 -0.005010 8 1 0 0.220574 -1.869082 -0.009414 9 6 0 -1.966202 -0.424778 -0.000223 10 8 0 -2.901221 0.544864 0.005700 11 1 0 -3.758459 0.099672 0.005517 12 8 0 -2.256724 -1.590680 -0.004586 13 1 0 -1.131007 2.177134 0.004764 14 1 0 1.223062 2.960851 -0.001358 15 1 0 3.064230 1.327150 -0.009834 16 1 0 3.866158 -0.910902 -0.191419 17 1 0 2.975978 -1.883088 0.978230 18 1 0 2.751357 -2.165291 -0.742191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6505575 0.9508839 0.7028585 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.67242 -19.61565 -10.67893 -10.56155 -10.56045 Alpha occ. eigenvalues -- -10.55328 -10.55292 -10.55126 -10.55043 -10.53949 Alpha occ. eigenvalues -- -1.24160 -1.14403 -0.98110 -0.89021 -0.86624 Alpha occ. eigenvalues -- -0.79076 -0.75564 -0.68785 -0.67230 -0.60622 Alpha occ. eigenvalues -- -0.58154 -0.55986 -0.54256 -0.53735 -0.51710 Alpha occ. eigenvalues -- -0.49817 -0.49307 -0.47472 -0.45768 -0.43717 Alpha occ. eigenvalues -- -0.42206 -0.40790 -0.40245 -0.36109 -0.32052 Alpha occ. eigenvalues -- -0.30957 Alpha virt. eigenvalues -- -0.01918 0.01496 0.06673 0.07537 0.08957 Alpha virt. eigenvalues -- 0.09749 0.11416 0.13375 0.13892 0.14746 Alpha virt. eigenvalues -- 0.16696 0.19964 0.21336 0.23340 0.26048 Alpha virt. eigenvalues -- 0.27187 0.27591 0.27994 0.28995 0.29967 Alpha virt. eigenvalues -- 0.30732 0.32157 0.33113 0.34285 0.35516 Alpha virt. eigenvalues -- 0.36342 0.37397 0.38622 0.39527 0.41484 Alpha virt. eigenvalues -- 0.41851 0.42960 0.43403 0.44541 0.44820 Alpha virt. eigenvalues -- 0.45897 0.46867 0.47845 0.48907 0.49739 Alpha virt. eigenvalues -- 0.49881 0.50154 0.50491 0.51852 0.53153 Alpha virt. eigenvalues -- 0.54635 0.57388 0.57427 0.58805 0.60359 Alpha virt. eigenvalues -- 0.62427 0.63226 0.64744 0.65378 0.66322 Alpha virt. eigenvalues -- 0.67263 0.68648 0.70523 0.71355 0.72664 Alpha virt. eigenvalues -- 0.73298 0.75801 0.76314 0.77910 0.78403 Alpha virt. eigenvalues -- 0.79766 0.80884 0.81677 0.82484 0.83677 Alpha virt. eigenvalues -- 0.86530 0.87512 0.88739 0.90904 0.92307 Alpha virt. eigenvalues -- 0.92509 0.93017 0.94666 0.96662 0.98385 Alpha virt. eigenvalues -- 0.99327 0.99725 1.01282 1.04153 1.04670 Alpha virt. eigenvalues -- 1.06276 1.07349 1.09707 1.10191 1.10841 Alpha virt. eigenvalues -- 1.13695 1.13937 1.16217 1.18136 1.20017 Alpha virt. eigenvalues -- 1.20837 1.22449 1.25571 1.26096 1.27323 Alpha virt. eigenvalues -- 1.28619 1.29644 1.31296 1.32620 1.33238 Alpha virt. eigenvalues -- 1.35385 1.35448 1.36797 1.37857 1.39091 Alpha virt. eigenvalues -- 1.40782 1.42320 1.43561 1.43751 1.46668 Alpha virt. eigenvalues -- 1.47974 1.48468 1.50222 1.52018 1.53302 Alpha virt. eigenvalues -- 1.56739 1.59521 1.62340 1.62884 1.63330 Alpha virt. eigenvalues -- 1.65381 1.67871 1.71867 1.77251 1.78732 Alpha virt. eigenvalues -- 1.79548 1.85564 1.91728 1.95328 1.97409 Alpha virt. eigenvalues -- 2.00266 2.05906 2.06318 2.07565 2.08511 Alpha virt. eigenvalues -- 2.10788 2.12864 2.13913 2.15847 2.17872 Alpha virt. eigenvalues -- 2.21533 2.23215 2.23980 2.27007 2.30308 Alpha virt. eigenvalues -- 2.31282 2.32586 2.34083 2.37068 2.39752 Alpha virt. eigenvalues -- 2.43820 2.44992 2.46088 2.47278 2.47867 Alpha virt. eigenvalues -- 2.49238 2.50728 2.52313 2.54837 2.55307 Alpha virt. eigenvalues -- 2.56143 2.59352 2.60047 2.61098 2.66833 Alpha virt. eigenvalues -- 2.67239 2.67957 2.68501 2.69283 2.73499 Alpha virt. eigenvalues -- 2.74001 2.76043 2.77233 2.78515 2.81009 Alpha virt. eigenvalues -- 2.82021 2.83134 2.83983 2.86545 2.88508 Alpha virt. eigenvalues -- 2.88639 2.90414 2.90999 2.92542 2.93617 Alpha virt. eigenvalues -- 2.94748 2.96089 2.97340 2.99130 2.99548 Alpha virt. eigenvalues -- 3.00838 3.01234 3.02814 3.04322 3.05908 Alpha virt. eigenvalues -- 3.06655 3.08245 3.08552 3.09585 3.10822 Alpha virt. eigenvalues -- 3.11387 3.12833 3.14086 3.14870 3.16569 Alpha virt. eigenvalues -- 3.18200 3.18907 3.19768 3.20473 3.21451 Alpha virt. eigenvalues -- 3.24767 3.25841 3.27351 3.28566 3.29805 Alpha virt. eigenvalues -- 3.31003 3.31830 3.33066 3.34537 3.35112 Alpha virt. eigenvalues -- 3.36105 3.36862 3.37972 3.38358 3.40439 Alpha virt. eigenvalues -- 3.42473 3.42575 3.43521 3.45058 3.46754 Alpha virt. eigenvalues -- 3.48557 3.48941 3.53274 3.54555 3.56053 Alpha virt. eigenvalues -- 3.56473 3.57512 3.62909 3.64623 3.68064 Alpha virt. eigenvalues -- 3.68838 3.71496 3.72748 3.73657 3.74035 Alpha virt. eigenvalues -- 3.74729 3.75787 3.76772 3.77657 3.80917 Alpha virt. eigenvalues -- 3.81051 3.82479 3.82821 3.83509 3.86334 Alpha virt. eigenvalues -- 3.88532 3.88917 3.89151 3.91868 3.92662 Alpha virt. eigenvalues -- 3.94566 3.95592 3.99585 4.00253 4.01109 Alpha virt. eigenvalues -- 4.02022 4.03845 4.06217 4.07835 4.07920 Alpha virt. eigenvalues -- 4.09862 4.11205 4.14122 4.14392 4.15413 Alpha virt. eigenvalues -- 4.15888 4.18624 4.19922 4.21782 4.23339 Alpha virt. eigenvalues -- 4.24485 4.26481 4.27982 4.29954 4.31165 Alpha virt. eigenvalues -- 4.32715 4.34898 4.35385 4.36078 4.38832 Alpha virt. eigenvalues -- 4.42395 4.45580 4.47155 4.48207 4.57098 Alpha virt. eigenvalues -- 4.61993 4.65072 4.66197 4.67616 4.69608 Alpha virt. eigenvalues -- 4.71327 4.72221 4.78046 4.79336 4.83615 Alpha virt. eigenvalues -- 4.85964 4.88017 4.91576 4.92256 4.92864 Alpha virt. eigenvalues -- 4.95942 5.00102 5.04481 5.06750 5.08984 Alpha virt. eigenvalues -- 5.10194 5.14183 5.16565 5.17446 5.18566 Alpha virt. eigenvalues -- 5.21038 5.24934 5.25842 5.28826 5.29314 Alpha virt. eigenvalues -- 5.31588 5.32735 5.40892 5.43172 5.48256 Alpha virt. eigenvalues -- 5.54829 5.55918 5.59590 5.63496 5.69579 Alpha virt. eigenvalues -- 5.75494 5.77433 5.80637 5.91531 5.94575 Alpha virt. eigenvalues -- 5.96120 6.00794 6.15506 6.17073 6.22439 Alpha virt. eigenvalues -- 6.26921 6.33948 6.44575 6.44723 6.49728 Alpha virt. eigenvalues -- 6.57426 6.65871 6.71599 6.74779 6.86181 Alpha virt. eigenvalues -- 6.87509 6.99007 7.04072 7.18238 7.33053 Alpha virt. eigenvalues -- 7.45787 8.72320 10.58694 11.99718 12.36761 Alpha virt. eigenvalues -- 12.69511 13.16107 13.36247 13.87519 14.05342 Alpha virt. eigenvalues -- 15.57774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941583 0.321787 -0.053103 0.006603 -0.000856 0.006404 2 C 0.321787 5.098208 0.456533 -0.072762 -0.035053 -0.073398 3 C -0.053103 0.456533 4.959868 0.504665 -0.051601 -0.044938 4 C 0.006603 -0.072762 0.504665 4.905607 0.493708 -0.073878 5 C -0.000856 -0.035053 -0.051601 0.493708 4.992608 0.365784 6 C 0.006404 -0.073398 -0.044938 -0.073878 0.365784 5.696548 7 C -0.066189 0.458280 -0.046086 -0.027410 -0.058765 0.390372 8 H -0.003152 -0.041766 0.007847 -0.001057 0.004633 -0.055860 9 C -0.000491 0.008341 -0.000801 0.003491 0.001780 0.185720 10 O -0.000001 -0.000212 0.000145 0.001362 0.026983 -0.153386 11 H 0.000000 0.000010 -0.000006 0.000002 -0.003386 0.030130 12 O -0.000082 0.003870 0.000092 -0.000134 0.004437 -0.165855 13 H 0.000056 -0.000807 0.006542 -0.044259 0.429710 -0.052134 14 H -0.000242 0.007682 -0.053913 0.439951 -0.054013 0.008850 15 H -0.007295 -0.060223 0.427017 -0.041711 0.006682 -0.001535 16 H 0.420623 -0.048507 -0.010512 0.000895 -0.000048 -0.000253 17 H 0.399185 -0.038761 0.001956 -0.000494 0.000220 -0.000417 18 H 0.411437 -0.042513 0.005311 -0.000361 0.000131 0.000438 7 8 9 10 11 12 1 C -0.066189 -0.003152 -0.000491 -0.000001 0.000000 -0.000082 2 C 0.458280 -0.041766 0.008341 -0.000212 0.000010 0.003870 3 C -0.046086 0.007847 -0.000801 0.000145 -0.000006 0.000092 4 C -0.027410 -0.001057 0.003491 0.001362 0.000002 -0.000134 5 C -0.058765 0.004633 0.001780 0.026983 -0.003386 0.004437 6 C 0.390372 -0.055860 0.185720 -0.153386 0.030130 -0.165855 7 C 5.060405 0.414377 -0.063394 0.007412 -0.001085 0.022274 8 H 0.414377 0.517499 -0.006472 0.000957 -0.000173 0.018293 9 C -0.063394 -0.006472 4.318059 0.463753 -0.043581 0.787364 10 O 0.007412 0.000957 0.463753 7.749894 0.307088 -0.099839 11 H -0.001085 -0.000173 -0.043581 0.307088 0.432410 0.010401 12 O 0.022274 0.018293 0.787364 -0.099839 0.010401 7.771867 13 H 0.004903 -0.000304 -0.004197 0.015824 -0.000773 0.000254 14 H -0.001532 0.000061 -0.000057 -0.000059 -0.000002 0.000004 15 H 0.008141 -0.000212 0.000065 0.000000 0.000000 -0.000001 16 H 0.008967 -0.000143 0.000007 0.000000 0.000000 -0.000001 17 H -0.006361 0.000740 -0.000014 0.000000 0.000000 -0.000005 18 H -0.009847 0.001014 -0.000042 0.000000 0.000000 -0.000014 13 14 15 16 17 18 1 C 0.000056 -0.000242 -0.007295 0.420623 0.399185 0.411437 2 C -0.000807 0.007682 -0.060223 -0.048507 -0.038761 -0.042513 3 C 0.006542 -0.053913 0.427017 -0.010512 0.001956 0.005311 4 C -0.044259 0.439951 -0.041711 0.000895 -0.000494 -0.000361 5 C 0.429710 -0.054013 0.006682 -0.000048 0.000220 0.000131 6 C -0.052134 0.008850 -0.001535 -0.000253 -0.000417 0.000438 7 C 0.004903 -0.001532 0.008141 0.008967 -0.006361 -0.009847 8 H -0.000304 0.000061 -0.000212 -0.000143 0.000740 0.001014 9 C -0.004197 -0.000057 0.000065 0.000007 -0.000014 -0.000042 10 O 0.015824 -0.000059 0.000000 0.000000 0.000000 0.000000 11 H -0.000773 -0.000002 0.000000 0.000000 0.000000 0.000000 12 O 0.000254 0.000004 -0.000001 -0.000001 -0.000005 -0.000014 13 H 0.518230 -0.008237 -0.000236 -0.000003 0.000000 -0.000001 14 H -0.008237 0.568072 -0.008500 -0.000035 0.000014 0.000016 15 H -0.000236 -0.008500 0.565106 0.002708 0.000293 0.000036 16 H -0.000003 -0.000035 0.002708 0.584061 -0.031546 -0.031166 17 H 0.000000 0.000014 0.000293 -0.031546 0.581645 -0.038181 18 H -0.000001 0.000016 0.000036 -0.031166 -0.038181 0.577539 Mulliken charges: 1 1 C -0.376267 2 C 0.059288 3 C -0.109017 4 C -0.094219 5 C -0.122954 6 C -0.062593 7 C -0.094460 8 H 0.143719 9 C 0.350469 10 O -0.319921 11 H 0.268965 12 O -0.352924 13 H 0.135432 14 H 0.101940 15 H 0.109663 16 H 0.104952 17 H 0.131725 18 H 0.126205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013386 2 C 0.059288 3 C 0.000646 4 C 0.007722 5 C 0.012477 6 C -0.062593 7 C 0.049258 9 C 0.350469 10 O -0.050957 12 O -0.352924 Electronic spatial extent (au): = 1566.7734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2374 Y= 1.4378 Z= 0.0284 Tot= 1.8971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3250 YY= -58.5673 ZZ= -60.7007 XY= -3.9572 XZ= 0.0206 YZ= -0.0340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5393 YY= -2.7030 ZZ= -4.8364 XY= -3.9572 XZ= 0.0206 YZ= -0.0340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.7282 YYY= 11.0062 ZZZ= 0.4650 XYY= 11.3870 XXY= 6.9299 XXZ= 0.0360 XZZ= -9.8611 YZZ= -5.2594 YYZ= -0.1897 XYZ= -0.1626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1145.0966 YYYY= -548.8701 ZZZZ= -70.2942 XXXY= -3.0492 XXXZ= -1.7938 YYYX= -11.9888 YYYZ= 1.1850 ZZZX= 1.3556 ZZZY= -0.6911 XXYY= -351.1486 XXZZ= -249.5177 YYZZ= -111.7593 XXYZ= -1.0819 YYXZ= -0.2126 ZZXY= -2.1762 N-N= 4.891452206379D+02 E-N=-2.051272089355D+03 KE= 4.575951343596D+02 B after Tr= 0.018068 -0.011280 0.008762 Rot= 0.999987 0.001644 0.000250 -0.004750 Ang= 0.58 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 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 C,6,B8,7,A7,2,D6,0 O,9,B9,6,A8,7,D7,0 H,10,B10,9,A9,6,D8,0 O,9,B11,6,A10,7,D9,0 H,5,B12,6,A11,7,D10,0 H,4,B13,5,A12,6,D11,0 H,3,B14,2,A13,7,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=1.5033737 B2=1.39211727 B3=1.38846423 B4=1.38433465 B5=1.39164042 B6=1.38955753 B7=1.08288034 B8=1.48579357 B9=1.34703373 B10=0.96594672 B11=1.2015621 B12=1.07998168 B13=1.08135614 B14=1.08314452 B15=1.08845772 B16=1.09103534 B17=1.08958248 A1=121.27284753 A2=121.26971627 A3=120.16166476 A4=119.09726768 A5=118.16655219 A6=120.70094537 A7=117.69672327 A8=113.07310787 A9=106.51407371 A10=124.87714565 A11=119.86749062 A12=119.95530873 A13=119.17574488 A14=111.21616796 A15=110.72123337 A16=111.03533107 D1=-179.19681641 D2=-0.03827205 D3=-0.05898597 D4=0.14369017 D5=179.76327842 D6=179.97044275 D7=179.9510022 D8=-179.97723923 D9=-0.02728377 D10=179.90333621 D11=179.82019499 D12=-179.7544956 D13=-11.82201225 D14=108.1530266 D15=-132.59109337 1\1\GINC-COMPUTE-0-14\FOpt\RM062X\CC-pVTZ\C8H8O2\ZDANOVSKAIA\25-May-20 16\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\7. m-toluic acid (C 8H8O2)\\0,1\C,0.0234728841,0.0026565003,-0.0039238974\C,0.0090104956,0 .0078567947,1.4993712436\C,1.1916184324,-0.0132247814,2.2335269075\C,1 .1779168397,-0.0250544267,3.6218731356\C,-0.0256967202,-0.0151679266,4 .3056853009\C,-1.2145945689,0.0079462064,3.5827394444\C,-1.1942688374, 0.0199164574,2.194240682\H,-2.1384764276,0.0402285643,1.6644395178\C,- 2.5399520855,0.0227389506,4.2541492799\O,-2.4510614586,0.0083937099,5. 5981703158\H,-3.3569118564,0.0193251744,5.9333846111\O,-3.5981124512,0 .0447970674,3.685324572\H,-0.0527952285,-0.0227360807,5.3853004259\H,2 .1100824534,-0.0400557797,4.1697539001\H,2.1390046407,-0.0188109185,1. 7085219339\H,1.0243083989,0.1894491006,-0.3888615471\H,-0.3099155372,- 0.9618505608,-0.389846682\H,-0.645982193,0.7634893883,-0.4041153442\\V ersion=EM64L-G09RevD.01\State=1-A\HF=-460.124647\RMSD=8.833e-09\RMSF=1 .192e-05\Dipole=0.7458043,-0.0216195,0.0199108\Quadrupole=-1.4953368,- 3.5961154,5.0914523,-0.0019049,-3.5077157,0.0303796\PG=C01 [X(C8H8O2)] \\@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 11 hours 2 minutes 30.4 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 20:57:20 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" ------------------------- 7. m-toluic acid (C8H8O2) ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0250640339,0.0010910113,-0.0034554868 C,0,0.0106016455,0.0062913057,1.4998396542 C,0,1.1932095823,-0.0147902704,2.2339953181 C,0,1.1795079896,-0.0266199157,3.6223415463 C,0,-0.0241055703,-0.0167334156,4.3061537115 C,0,-1.2130034191,0.0063807175,3.583207855 C,0,-1.1926776876,0.0183509684,2.1947090926 H,0,-2.1368852777,0.0386630753,1.6649079284 C,0,-2.5383609356,0.0211734616,4.2546176905 O,0,-2.4494703088,0.0068282209,5.5986387264 H,0,-3.3553207065,0.0177596855,5.9338530217 O,0,-3.5965213014,0.0432315784,3.6857929826 H,0,-0.0512040787,-0.0243015696,5.3857688365 H,0,2.1116736033,-0.0416212686,4.1702223107 H,0,2.1405957906,-0.0203764075,1.7089903445 H,0,1.0258995488,0.1878836116,-0.3883931365 H,0,-0.3083243874,-0.9634160497,-0.3893782714 H,0,-0.6443910431,0.7619238994,-0.4036469336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5034 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3921 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0831 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3843 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0814 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3916 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.08 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3887 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.4858 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.347 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.2016 calculate D2E/DX2 analytically ! ! R18 R(10,11) 0.9659 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.2162 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.7212 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.0353 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.9139 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 108.3745 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.4356 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.2728 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.5573 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.1666 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.2697 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 119.1757 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 119.5545 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1617 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 119.8829 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 119.9553 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.0973 calculate D2E/DX2 analytically ! ! A17 A(4,5,13) 121.0351 calculate D2E/DX2 analytically ! ! A18 A(6,5,13) 119.8675 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.4679 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 121.8353 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 117.6967 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.8367 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.7009 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.4623 calculate D2E/DX2 analytically ! ! A25 A(6,9,10) 113.0731 calculate D2E/DX2 analytically ! ! A26 A(6,9,12) 124.8771 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 122.0497 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 106.5141 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -11.822 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) 168.8531 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 108.153 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) -71.1718 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -132.5911 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) 48.0841 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.1968 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.905 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.1437 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,15) -179.7545 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 179.1913 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -0.8913 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.1541 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.7633 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.0383 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,14) -179.9175 calculate D2E/DX2 analytically ! ! D17 D(15,3,4,5) 179.8595 calculate D2E/DX2 analytically ! ! D18 D(15,3,4,14) -0.0197 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.059 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,13) -179.9124 calculate D2E/DX2 analytically ! ! D21 D(14,4,5,6) 179.8202 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,13) -0.0332 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0482 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -179.8581 calculate D2E/DX2 analytically ! ! D25 D(13,5,6,7) 179.9033 calculate D2E/DX2 analytically ! ! D26 D(13,5,6,9) -0.0029 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 0.0604 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -179.8588 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) 179.9704 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 0.0512 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -0.1403 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,12) 179.8814 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 179.951 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,12) -0.0273 calculate D2E/DX2 analytically ! ! D35 D(6,9,10,11) -179.9772 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,11) 0.0017 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025064 0.001091 -0.003455 2 6 0 0.010602 0.006291 1.499840 3 6 0 1.193210 -0.014790 2.233995 4 6 0 1.179508 -0.026620 3.622342 5 6 0 -0.024106 -0.016733 4.306154 6 6 0 -1.213003 0.006381 3.583208 7 6 0 -1.192678 0.018351 2.194709 8 1 0 -2.136885 0.038663 1.664908 9 6 0 -2.538361 0.021173 4.254618 10 8 0 -2.449470 0.006828 5.598639 11 1 0 -3.355321 0.017760 5.933853 12 8 0 -3.596521 0.043232 3.685793 13 1 0 -0.051204 -0.024302 5.385769 14 1 0 2.111674 -0.041621 4.170222 15 1 0 2.140596 -0.020376 1.708990 16 1 0 1.025900 0.187884 -0.388393 17 1 0 -0.308324 -0.963416 -0.389378 18 1 0 -0.644391 0.761924 -0.403647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503374 0.000000 3 C 2.524084 1.392117 0.000000 4 C 3.805248 2.423312 1.388464 0.000000 5 C 4.309927 2.806623 2.403269 1.384335 0.000000 6 C 3.794337 2.416119 2.758747 2.393059 1.391640 7 C 2.512990 1.389558 2.386441 2.769011 2.413502 8 H 2.731094 2.154065 3.378794 3.851529 3.382763 9 C 4.970185 3.753163 4.243681 3.771552 2.515069 10 O 6.124281 4.780388 4.958872 4.132354 2.748357 11 H 6.832197 5.566870 5.863372 5.090160 3.707774 12 O 5.169933 4.217949 5.005258 4.776961 3.626375 13 H 5.389824 3.886541 3.388559 2.150426 1.079982 14 H 4.666407 3.398197 2.143192 1.081356 2.140245 15 H 2.721839 2.140404 1.083145 2.141178 3.381006 16 H 1.088458 2.151564 2.635525 4.019403 4.814888 17 H 1.091035 2.147368 3.168057 4.380083 4.798438 18 H 1.089582 2.150176 3.307146 4.489654 4.813864 6 7 8 9 10 6 C 0.000000 7 C 1.388699 0.000000 8 H 2.129431 1.082880 0.000000 9 C 1.485794 2.460507 2.620703 0.000000 10 O 2.364490 3.628553 3.946259 1.347034 0.000000 11 H 3.180438 4.319516 4.439472 1.867422 0.965947 12 O 2.386009 2.828854 2.492897 1.201562 2.230702 13 H 2.144748 3.389343 4.266009 2.732676 2.407896 14 H 3.376443 3.850323 4.932879 4.651224 4.779828 15 H 3.841879 3.368699 4.278116 5.326780 6.016545 16 H 4.562811 3.409288 3.773794 5.855706 6.924993 17 H 4.188125 2.902319 2.927096 5.244919 6.432902 18 H 4.097460 2.757712 2.651333 5.082840 6.313154 11 12 13 14 15 11 H 0.000000 12 O 2.261106 0.000000 13 H 3.349530 3.932398 0.000000 14 H 5.744732 5.729342 2.481107 0.000000 15 H 6.932245 6.068468 4.280503 2.461494 0.000000 16 H 7.693818 6.163334 5.877595 4.691754 2.384311 17 H 7.087323 5.332223 5.856652 5.243668 3.360013 18 H 6.933024 5.094616 5.872594 5.400172 3.582092 16 17 18 16 H 0.000000 17 H 1.762284 0.000000 18 H 1.766246 1.757823 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909309 -1.390223 0.007149 2 6 0 1.786799 -0.390256 -0.005893 3 6 0 2.038608 0.978897 -0.005113 4 6 0 1.001787 1.902377 -0.000522 5 6 0 -0.313683 1.471205 0.002597 6 6 0 -0.578030 0.104904 -0.000188 7 6 0 0.463356 -0.813777 -0.005010 8 1 0 0.220574 -1.869082 -0.009414 9 6 0 -1.966202 -0.424778 -0.000223 10 8 0 -2.901221 0.544864 0.005700 11 1 0 -3.758459 0.099672 0.005517 12 8 0 -2.256724 -1.590680 -0.004586 13 1 0 -1.131007 2.177134 0.004764 14 1 0 1.223062 2.960851 -0.001358 15 1 0 3.064230 1.327150 -0.009834 16 1 0 3.866158 -0.910902 -0.191419 17 1 0 2.975978 -1.883088 0.978230 18 1 0 2.751357 -2.165291 -0.742191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6505575 0.9508839 0.7028585 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1452206379 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Initial guess from the checkpoint file: "/scratch/webmo-5066/567418/Gau-14845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -460.124646975 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 412 NBasis= 412 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 412 NOA= 36 NOB= 36 NVA= 376 NVB= 376 **** Warning!!: The largest alpha MO coefficient is 0.33752674D+02 PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.37D-14 1.75D-09 XBig12= 7.90D+01 5.41D+00. AX will form 32 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 54 vectors produced by pass 1 Test12= 2.37D-14 1.75D-09 XBig12= 1.06D+01 7.77D-01. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 54 vectors produced by pass 2 Test12= 2.37D-14 1.75D-09 XBig12= 1.85D-01 8.56D-02. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 54 vectors produced by pass 3 Test12= 2.37D-14 1.75D-09 XBig12= 2.00D-03 7.08D-03. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 54 vectors produced by pass 4 Test12= 2.37D-14 1.75D-09 XBig12= 1.23D-05 4.73D-04. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 54 vectors produced by pass 5 Test12= 2.37D-14 1.75D-09 XBig12= 6.84D-08 3.16D-05. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 41 vectors produced by pass 6 Test12= 2.37D-14 1.75D-09 XBig12= 3.76D-10 2.44D-06. PrRfSu: requested number of processors reduced to: 3 ShMem 1 Linda. 14 vectors produced by pass 7 Test12= 2.37D-14 1.75D-09 XBig12= 1.65D-12 1.33D-07. 3 vectors produced by pass 8 Test12= 2.37D-14 1.75D-09 XBig12= 7.61D-15 1.00D-08. 2 vectors produced by pass 9 Test12= 2.37D-14 1.75D-09 XBig12= 2.29D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 387 with 57 vectors. Isotropic polarizability for W= 0.000000 93.74 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.67242 -19.61565 -10.67893 -10.56155 -10.56045 Alpha occ. eigenvalues -- -10.55328 -10.55292 -10.55126 -10.55043 -10.53949 Alpha occ. eigenvalues -- -1.24160 -1.14403 -0.98110 -0.89021 -0.86624 Alpha occ. eigenvalues -- -0.79076 -0.75564 -0.68785 -0.67230 -0.60622 Alpha occ. eigenvalues -- -0.58154 -0.55986 -0.54256 -0.53735 -0.51710 Alpha occ. eigenvalues -- -0.49817 -0.49307 -0.47472 -0.45768 -0.43717 Alpha occ. eigenvalues -- -0.42206 -0.40790 -0.40245 -0.36109 -0.32052 Alpha occ. eigenvalues -- -0.30957 Alpha virt. eigenvalues -- -0.01918 0.01496 0.06673 0.07537 0.08957 Alpha virt. eigenvalues -- 0.09749 0.11416 0.13376 0.13892 0.14746 Alpha virt. eigenvalues -- 0.16696 0.19964 0.21336 0.23340 0.26048 Alpha virt. eigenvalues -- 0.27187 0.27591 0.27994 0.28995 0.29967 Alpha virt. eigenvalues -- 0.30732 0.32157 0.33113 0.34285 0.35516 Alpha virt. eigenvalues -- 0.36342 0.37397 0.38622 0.39527 0.41484 Alpha virt. eigenvalues -- 0.41851 0.42960 0.43403 0.44541 0.44820 Alpha virt. eigenvalues -- 0.45897 0.46867 0.47845 0.48907 0.49739 Alpha virt. eigenvalues -- 0.49881 0.50154 0.50491 0.51852 0.53153 Alpha virt. eigenvalues -- 0.54635 0.57388 0.57427 0.58805 0.60359 Alpha virt. eigenvalues -- 0.62427 0.63226 0.64744 0.65378 0.66322 Alpha virt. eigenvalues -- 0.67263 0.68648 0.70523 0.71355 0.72664 Alpha virt. eigenvalues -- 0.73298 0.75801 0.76314 0.77910 0.78403 Alpha virt. eigenvalues -- 0.79766 0.80884 0.81677 0.82484 0.83677 Alpha virt. eigenvalues -- 0.86530 0.87512 0.88739 0.90904 0.92307 Alpha virt. eigenvalues -- 0.92509 0.93017 0.94666 0.96662 0.98385 Alpha virt. eigenvalues -- 0.99327 0.99725 1.01282 1.04153 1.04670 Alpha virt. eigenvalues -- 1.06276 1.07349 1.09707 1.10191 1.10841 Alpha virt. eigenvalues -- 1.13695 1.13937 1.16217 1.18136 1.20017 Alpha virt. eigenvalues -- 1.20837 1.22449 1.25571 1.26096 1.27323 Alpha virt. eigenvalues -- 1.28619 1.29644 1.31296 1.32620 1.33238 Alpha virt. eigenvalues -- 1.35385 1.35448 1.36797 1.37857 1.39091 Alpha virt. eigenvalues -- 1.40782 1.42320 1.43561 1.43751 1.46668 Alpha virt. eigenvalues -- 1.47974 1.48468 1.50222 1.52019 1.53302 Alpha virt. eigenvalues -- 1.56739 1.59521 1.62340 1.62884 1.63330 Alpha virt. eigenvalues -- 1.65381 1.67871 1.71867 1.77251 1.78732 Alpha virt. eigenvalues -- 1.79548 1.85564 1.91728 1.95328 1.97409 Alpha virt. eigenvalues -- 2.00266 2.05906 2.06318 2.07565 2.08511 Alpha virt. eigenvalues -- 2.10788 2.12864 2.13913 2.15847 2.17872 Alpha virt. eigenvalues -- 2.21533 2.23215 2.23980 2.27007 2.30308 Alpha virt. eigenvalues -- 2.31282 2.32586 2.34083 2.37068 2.39752 Alpha virt. eigenvalues -- 2.43820 2.44992 2.46088 2.47278 2.47867 Alpha virt. eigenvalues -- 2.49238 2.50728 2.52313 2.54837 2.55307 Alpha virt. eigenvalues -- 2.56143 2.59352 2.60047 2.61098 2.66833 Alpha virt. eigenvalues -- 2.67239 2.67957 2.68501 2.69283 2.73499 Alpha virt. eigenvalues -- 2.74001 2.76043 2.77233 2.78515 2.81009 Alpha virt. eigenvalues -- 2.82021 2.83134 2.83983 2.86545 2.88508 Alpha virt. eigenvalues -- 2.88639 2.90414 2.90999 2.92542 2.93617 Alpha virt. eigenvalues -- 2.94748 2.96089 2.97340 2.99130 2.99548 Alpha virt. eigenvalues -- 3.00837 3.01234 3.02814 3.04322 3.05908 Alpha virt. eigenvalues -- 3.06655 3.08245 3.08552 3.09585 3.10822 Alpha virt. eigenvalues -- 3.11387 3.12833 3.14086 3.14870 3.16569 Alpha virt. eigenvalues -- 3.18200 3.18907 3.19768 3.20473 3.21451 Alpha virt. eigenvalues -- 3.24767 3.25841 3.27351 3.28566 3.29805 Alpha virt. eigenvalues -- 3.31003 3.31830 3.33066 3.34537 3.35112 Alpha virt. eigenvalues -- 3.36105 3.36862 3.37972 3.38358 3.40439 Alpha virt. eigenvalues -- 3.42473 3.42575 3.43521 3.45058 3.46754 Alpha virt. eigenvalues -- 3.48557 3.48941 3.53274 3.54555 3.56053 Alpha virt. eigenvalues -- 3.56473 3.57512 3.62909 3.64623 3.68064 Alpha virt. eigenvalues -- 3.68838 3.71496 3.72748 3.73657 3.74035 Alpha virt. eigenvalues -- 3.74729 3.75787 3.76772 3.77657 3.80917 Alpha virt. eigenvalues -- 3.81051 3.82479 3.82821 3.83509 3.86334 Alpha virt. eigenvalues -- 3.88532 3.88917 3.89151 3.91868 3.92662 Alpha virt. eigenvalues -- 3.94566 3.95592 3.99585 4.00253 4.01109 Alpha virt. eigenvalues -- 4.02022 4.03845 4.06217 4.07834 4.07920 Alpha virt. eigenvalues -- 4.09862 4.11205 4.14122 4.14392 4.15413 Alpha virt. eigenvalues -- 4.15888 4.18624 4.19922 4.21782 4.23339 Alpha virt. eigenvalues -- 4.24485 4.26481 4.27982 4.29954 4.31165 Alpha virt. eigenvalues -- 4.32715 4.34898 4.35385 4.36078 4.38832 Alpha virt. eigenvalues -- 4.42395 4.45580 4.47155 4.48207 4.57098 Alpha virt. eigenvalues -- 4.61993 4.65072 4.66197 4.67616 4.69608 Alpha virt. eigenvalues -- 4.71327 4.72221 4.78046 4.79336 4.83615 Alpha virt. eigenvalues -- 4.85964 4.88017 4.91576 4.92256 4.92864 Alpha virt. eigenvalues -- 4.95942 5.00102 5.04481 5.06750 5.08984 Alpha virt. eigenvalues -- 5.10194 5.14183 5.16565 5.17446 5.18566 Alpha virt. eigenvalues -- 5.21038 5.24934 5.25842 5.28826 5.29314 Alpha virt. eigenvalues -- 5.31588 5.32735 5.40892 5.43172 5.48255 Alpha virt. eigenvalues -- 5.54829 5.55918 5.59590 5.63496 5.69579 Alpha virt. eigenvalues -- 5.75494 5.77433 5.80637 5.91531 5.94575 Alpha virt. eigenvalues -- 5.96120 6.00794 6.15506 6.17073 6.22439 Alpha virt. eigenvalues -- 6.26921 6.33948 6.44575 6.44723 6.49728 Alpha virt. eigenvalues -- 6.57426 6.65871 6.71599 6.74779 6.86181 Alpha virt. eigenvalues -- 6.87509 6.99007 7.04073 7.18238 7.33053 Alpha virt. eigenvalues -- 7.45787 8.72320 10.58694 11.99718 12.36761 Alpha virt. eigenvalues -- 12.69511 13.16107 13.36247 13.87519 14.05342 Alpha virt. eigenvalues -- 15.57774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941582 0.321787 -0.053103 0.006603 -0.000856 0.006404 2 C 0.321787 5.098208 0.456533 -0.072762 -0.035053 -0.073398 3 C -0.053103 0.456533 4.959870 0.504664 -0.051601 -0.044938 4 C 0.006603 -0.072762 0.504664 4.905609 0.493708 -0.073878 5 C -0.000856 -0.035053 -0.051601 0.493708 4.992609 0.365784 6 C 0.006404 -0.073398 -0.044938 -0.073878 0.365784 5.696550 7 C -0.066189 0.458280 -0.046086 -0.027410 -0.058766 0.390372 8 H -0.003152 -0.041766 0.007847 -0.001057 0.004633 -0.055860 9 C -0.000491 0.008341 -0.000801 0.003491 0.001781 0.185718 10 O -0.000001 -0.000212 0.000145 0.001362 0.026983 -0.153386 11 H 0.000000 0.000010 -0.000006 0.000002 -0.003386 0.030130 12 O -0.000082 0.003870 0.000092 -0.000134 0.004437 -0.165856 13 H 0.000056 -0.000807 0.006542 -0.044259 0.429710 -0.052134 14 H -0.000242 0.007682 -0.053913 0.439951 -0.054013 0.008850 15 H -0.007295 -0.060223 0.427017 -0.041711 0.006682 -0.001535 16 H 0.420623 -0.048507 -0.010512 0.000895 -0.000048 -0.000253 17 H 0.399185 -0.038761 0.001956 -0.000494 0.000220 -0.000417 18 H 0.411437 -0.042513 0.005311 -0.000361 0.000131 0.000438 7 8 9 10 11 12 1 C -0.066189 -0.003152 -0.000491 -0.000001 0.000000 -0.000082 2 C 0.458280 -0.041766 0.008341 -0.000212 0.000010 0.003870 3 C -0.046086 0.007847 -0.000801 0.000145 -0.000006 0.000092 4 C -0.027410 -0.001057 0.003491 0.001362 0.000002 -0.000134 5 C -0.058766 0.004633 0.001781 0.026983 -0.003386 0.004437 6 C 0.390372 -0.055860 0.185718 -0.153386 0.030130 -0.165856 7 C 5.060404 0.414377 -0.063394 0.007412 -0.001085 0.022274 8 H 0.414377 0.517499 -0.006472 0.000957 -0.000173 0.018293 9 C -0.063394 -0.006472 4.318061 0.463752 -0.043581 0.787366 10 O 0.007412 0.000957 0.463752 7.749896 0.307088 -0.099840 11 H -0.001085 -0.000173 -0.043581 0.307088 0.432410 0.010401 12 O 0.022274 0.018293 0.787366 -0.099840 0.010401 7.771863 13 H 0.004903 -0.000304 -0.004197 0.015824 -0.000773 0.000254 14 H -0.001532 0.000061 -0.000057 -0.000059 -0.000002 0.000004 15 H 0.008141 -0.000212 0.000065 0.000000 0.000000 -0.000001 16 H 0.008967 -0.000143 0.000007 0.000000 0.000000 -0.000001 17 H -0.006361 0.000740 -0.000014 0.000000 0.000000 -0.000005 18 H -0.009847 0.001014 -0.000042 0.000000 0.000000 -0.000014 13 14 15 16 17 18 1 C 0.000056 -0.000242 -0.007295 0.420623 0.399185 0.411437 2 C -0.000807 0.007682 -0.060223 -0.048507 -0.038761 -0.042513 3 C 0.006542 -0.053913 0.427017 -0.010512 0.001956 0.005311 4 C -0.044259 0.439951 -0.041711 0.000895 -0.000494 -0.000361 5 C 0.429710 -0.054013 0.006682 -0.000048 0.000220 0.000131 6 C -0.052134 0.008850 -0.001535 -0.000253 -0.000417 0.000438 7 C 0.004903 -0.001532 0.008141 0.008967 -0.006361 -0.009847 8 H -0.000304 0.000061 -0.000212 -0.000143 0.000740 0.001014 9 C -0.004197 -0.000057 0.000065 0.000007 -0.000014 -0.000042 10 O 0.015824 -0.000059 0.000000 0.000000 0.000000 0.000000 11 H -0.000773 -0.000002 0.000000 0.000000 0.000000 0.000000 12 O 0.000254 0.000004 -0.000001 -0.000001 -0.000005 -0.000014 13 H 0.518230 -0.008237 -0.000236 -0.000003 0.000000 -0.000001 14 H -0.008237 0.568072 -0.008500 -0.000035 0.000014 0.000016 15 H -0.000236 -0.008500 0.565106 0.002708 0.000293 0.000036 16 H -0.000003 -0.000035 0.002708 0.584061 -0.031546 -0.031166 17 H 0.000000 0.000014 0.000293 -0.031546 0.581646 -0.038181 18 H -0.000001 0.000016 0.000036 -0.031166 -0.038181 0.577539 Mulliken charges: 1 1 C -0.376266 2 C 0.059288 3 C -0.109019 4 C -0.094221 5 C -0.122956 6 C -0.062592 7 C -0.094458 8 H 0.143719 9 C 0.350466 10 O -0.319922 11 H 0.268965 12 O -0.352921 13 H 0.135432 14 H 0.101941 15 H 0.109663 16 H 0.104951 17 H 0.131724 18 H 0.126205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013385 2 C 0.059288 3 C 0.000645 4 C 0.007720 5 C 0.012476 6 C -0.062592 7 C 0.049260 9 C 0.350466 10 O -0.050957 12 O -0.352921 APT charges: 1 1 C 0.040098 2 C 0.045072 3 C -0.030882 4 C -0.055278 5 C -0.048009 6 C -0.199776 7 C -0.054692 8 H 0.078038 9 C 1.336584 10 O -0.763528 11 H 0.318252 12 O -0.811760 13 H 0.082823 14 H 0.037698 15 H 0.037971 16 H -0.004280 17 H -0.007358 18 H -0.000972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027488 2 C 0.045072 3 C 0.007088 4 C -0.017580 5 C 0.034815 6 C -0.199776 7 C 0.023346 9 C 1.336584 10 O -0.445276 12 O -0.811760 Electronic spatial extent (au): = 1566.7734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2374 Y= 1.4377 Z= 0.0284 Tot= 1.8971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3250 YY= -58.5673 ZZ= -60.7007 XY= -3.9572 XZ= 0.0206 YZ= -0.0340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5393 YY= -2.7030 ZZ= -4.8364 XY= -3.9572 XZ= 0.0206 YZ= -0.0340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.7282 YYY= 11.0062 ZZZ= 0.4650 XYY= 11.3870 XXY= 6.9298 XXZ= 0.0359 XZZ= -9.8611 YZZ= -5.2594 YYZ= -0.1897 XYZ= -0.1626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1145.0968 YYYY= -548.8700 ZZZZ= -70.2942 XXXY= -3.0491 XXXZ= -1.7939 YYYX= -11.9887 YYYZ= 1.1850 ZZZX= 1.3556 ZZZY= -0.6911 XXYY= -351.1484 XXZZ= -249.5178 YYZZ= -111.7593 XXYZ= -1.0819 YYXZ= -0.2126 ZZXY= -2.1762 N-N= 4.891452206379D+02 E-N=-2.051272080609D+03 KE= 4.575951281955D+02 Exact polarizability: 123.934 -0.669 105.996 0.062 -0.039 51.279 Approx polarizability: 144.178 2.427 143.498 0.041 -0.021 71.737 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -22.6191 0.0004 0.0011 0.0012 8.0380 15.6033 Low frequencies --- 59.0076 66.9592 154.8852 Diagonal vibrational polarizability: 15.2341270 5.7896519 26.9244401 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 A Frequencies -- 58.3679 65.5776 154.8794 Red. masses -- 7.3376 1.0419 4.5240 Frc consts -- 0.0147 0.0026 0.0639 IR Inten -- 1.6034 0.2238 1.2283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 -0.01 -0.01 0.00 0.00 0.00 -0.12 2 6 0.00 0.00 0.05 0.00 0.01 0.01 0.00 0.00 0.07 3 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 4 6 0.00 0.00 -0.16 0.00 0.00 -0.03 0.00 0.00 -0.09 5 6 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 0.14 6 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.28 7 6 0.00 0.00 0.03 0.00 0.01 0.01 0.00 0.00 0.33 8 1 0.00 0.00 0.09 0.00 0.01 0.04 0.00 0.00 0.43 9 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 10 8 0.00 0.00 0.45 0.00 -0.01 0.02 0.00 0.00 -0.11 11 1 0.00 0.00 0.39 0.00 -0.01 0.03 0.00 0.00 -0.36 12 8 0.00 0.00 -0.39 0.01 0.00 0.00 0.00 0.00 -0.18 13 1 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 0.11 14 1 0.00 0.00 -0.26 0.00 0.00 -0.04 0.00 0.00 -0.25 15 1 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 0.00 -0.42 16 1 -0.01 -0.03 0.08 0.07 0.05 0.55 -0.02 0.02 -0.19 17 1 0.04 0.20 0.30 -0.39 -0.44 -0.19 0.11 -0.08 -0.17 18 1 -0.02 -0.14 0.36 0.24 0.31 -0.39 -0.08 0.06 -0.17 4 5 6 A A A Frequencies -- 184.3241 221.2719 336.8335 Red. masses -- 4.8453 3.0309 3.4588 Frc consts -- 0.0970 0.0874 0.2312 IR Inten -- 1.5904 1.2561 1.1144 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.01 0.00 0.00 0.19 0.21 0.13 0.00 2 6 0.05 -0.01 0.01 0.00 0.00 -0.14 -0.02 -0.10 0.00 3 6 -0.05 0.01 0.01 0.00 0.00 -0.22 0.04 -0.12 -0.01 4 6 -0.10 -0.06 0.00 0.00 0.00 0.01 0.12 -0.06 0.00 5 6 -0.05 -0.16 -0.01 0.00 -0.01 0.23 0.08 0.04 0.00 6 6 0.02 -0.17 0.00 0.00 -0.01 0.04 -0.04 0.06 0.00 7 6 0.07 -0.13 0.00 0.00 0.00 -0.14 -0.06 -0.02 0.00 8 1 0.15 -0.15 0.01 0.01 0.00 -0.18 -0.14 0.00 0.00 9 6 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.09 0.07 0.00 10 8 0.14 0.18 0.00 0.01 0.00 -0.03 -0.24 -0.06 0.00 11 1 0.06 0.34 0.01 0.00 0.01 -0.06 -0.16 -0.22 0.00 12 8 -0.28 0.05 0.00 -0.01 0.00 -0.01 0.00 0.05 0.00 13 1 -0.11 -0.23 -0.02 0.00 -0.01 0.49 0.15 0.12 0.01 14 1 -0.17 -0.04 0.00 -0.01 0.00 0.06 0.20 -0.07 0.00 15 1 -0.07 0.07 0.02 0.00 0.01 -0.34 0.07 -0.19 -0.01 16 1 0.14 0.35 0.09 0.06 -0.02 0.40 0.06 0.44 0.07 17 1 0.25 0.10 -0.04 -0.27 0.12 0.27 0.33 0.11 -0.02 18 1 0.40 0.20 -0.08 0.19 -0.09 0.24 0.49 0.12 -0.05 7 8 9 A A A Frequencies -- 393.5737 435.0420 494.2540 Red. masses -- 6.0997 3.0134 2.7927 Frc consts -- 0.5567 0.3360 0.4020 IR Inten -- 3.5170 5.0847 1.3582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 2 6 0.19 0.17 0.00 0.00 0.00 0.07 0.03 -0.01 0.27 3 6 0.25 0.16 0.00 0.00 0.00 0.17 -0.01 0.01 -0.05 4 6 0.12 0.03 0.00 0.00 0.00 -0.24 -0.03 0.00 -0.08 5 6 0.11 -0.04 0.00 0.00 0.00 0.07 -0.02 0.00 0.16 6 6 -0.01 -0.04 0.00 0.00 0.00 0.19 0.00 0.00 -0.17 7 6 0.16 0.13 0.00 0.00 0.00 -0.20 0.02 0.01 -0.02 8 1 0.33 0.09 0.00 0.00 0.00 -0.55 0.01 0.01 -0.16 9 6 -0.15 -0.08 0.00 0.00 0.00 0.11 0.00 0.02 -0.14 10 8 -0.18 -0.10 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 11 1 -0.14 -0.18 -0.01 0.00 0.00 -0.27 -0.01 -0.02 0.54 12 8 -0.32 -0.05 0.00 0.00 0.00 -0.03 0.01 0.01 0.04 13 1 0.16 0.02 -0.01 0.00 0.00 0.08 -0.03 -0.01 0.38 14 1 -0.01 0.06 0.00 0.00 0.00 -0.57 -0.03 0.00 -0.22 15 1 0.23 0.21 0.01 0.00 0.00 0.32 -0.02 0.04 -0.30 16 1 0.12 -0.39 -0.04 -0.01 0.01 -0.04 -0.02 -0.02 -0.17 17 1 -0.16 -0.09 0.01 0.06 -0.05 -0.04 0.26 -0.23 -0.13 18 1 -0.29 -0.07 0.03 -0.04 0.04 -0.04 -0.17 0.12 -0.13 10 11 12 A A A Frequencies -- 502.2663 548.5520 610.6891 Red. masses -- 5.1337 5.5082 1.2868 Frc consts -- 0.7630 0.9765 0.2827 IR Inten -- 5.2862 1.2114 89.9401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.21 -0.01 0.23 -0.19 0.01 0.00 0.00 -0.01 2 6 -0.18 0.03 0.06 0.13 -0.12 -0.02 0.00 0.00 -0.08 3 6 0.07 -0.05 -0.01 -0.07 -0.08 0.00 0.00 0.00 0.04 4 6 0.19 0.04 -0.02 -0.08 -0.02 0.01 0.00 0.00 -0.02 5 6 0.16 0.08 0.03 -0.18 0.27 -0.01 0.00 0.00 0.01 6 6 -0.05 0.05 -0.03 -0.06 0.20 0.01 0.00 0.00 0.09 7 6 -0.15 0.03 -0.01 -0.01 0.22 0.00 0.00 0.00 0.03 8 1 -0.18 0.03 -0.04 -0.25 0.27 0.01 0.00 0.00 0.02 9 6 0.00 -0.18 -0.03 0.01 -0.12 0.01 0.00 0.00 -0.03 10 8 0.21 -0.05 0.00 0.13 -0.04 0.00 0.00 0.00 -0.07 11 1 0.08 0.20 0.12 0.06 0.11 -0.08 0.00 0.00 0.96 12 8 -0.15 -0.17 0.01 -0.14 -0.10 0.00 0.00 0.00 -0.02 13 1 0.25 0.19 0.08 -0.10 0.35 -0.02 0.00 0.00 -0.07 14 1 0.25 0.03 -0.06 0.13 -0.06 0.03 0.00 0.00 -0.07 15 1 0.14 -0.27 -0.06 -0.12 0.07 0.02 0.00 0.00 0.14 16 1 -0.24 0.39 -0.02 0.21 -0.12 0.02 0.02 -0.01 0.05 17 1 0.00 0.17 -0.03 0.26 -0.17 0.01 -0.08 0.07 0.04 18 1 -0.03 0.22 -0.04 0.30 -0.20 0.01 0.06 -0.05 0.04 13 14 15 A A A Frequencies -- 653.2134 714.3596 747.2162 Red. masses -- 5.0001 2.4262 4.8384 Frc consts -- 1.2570 0.7295 1.5916 IR Inten -- 46.2692 1.2459 24.4417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.03 0.12 -0.14 0.00 2 6 -0.05 -0.06 0.00 0.00 0.00 0.15 -0.02 -0.04 -0.01 3 6 -0.18 0.01 0.00 0.00 0.00 -0.12 -0.11 0.10 0.00 4 6 0.01 0.24 0.00 0.00 0.00 0.17 0.06 0.35 -0.01 5 6 0.07 0.10 0.00 0.00 0.00 -0.13 0.13 0.04 0.00 6 6 0.20 0.02 0.00 0.00 0.00 0.14 0.00 -0.04 0.00 7 6 0.03 -0.18 0.00 0.00 0.00 -0.12 -0.04 -0.16 0.00 8 1 -0.09 -0.15 0.00 0.00 0.00 -0.47 -0.03 -0.16 0.03 9 6 0.18 0.06 0.00 0.00 0.00 0.09 -0.16 -0.09 0.01 10 8 0.01 -0.21 0.00 0.00 0.00 -0.04 -0.07 0.14 0.00 11 1 0.25 -0.68 0.00 0.00 0.01 0.25 -0.27 0.55 0.01 12 8 -0.20 0.15 0.00 0.00 0.00 -0.03 0.07 -0.17 0.00 13 1 -0.11 -0.10 0.00 0.00 0.00 -0.51 0.02 -0.08 0.04 14 1 0.12 0.22 0.00 0.00 0.00 0.05 0.06 0.36 0.04 15 1 -0.14 -0.10 0.00 0.00 0.00 -0.53 -0.05 -0.05 0.04 16 1 0.00 -0.05 0.00 -0.02 0.02 -0.03 0.14 -0.17 -0.01 17 1 -0.01 -0.04 0.00 0.11 -0.11 -0.04 0.14 -0.15 0.00 18 1 -0.02 -0.04 0.00 -0.08 0.08 -0.04 0.11 -0.13 0.00 16 17 18 A A A Frequencies -- 775.0915 849.0027 912.0190 Red. masses -- 2.0361 2.1690 3.6750 Frc consts -- 0.7207 0.9212 1.8010 IR Inten -- 91.6771 0.3668 5.5051 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.11 0.16 -0.01 2 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.10 -0.03 0.01 3 6 0.00 0.00 -0.06 0.00 0.00 0.10 -0.13 -0.16 0.00 4 6 0.00 -0.01 -0.05 0.00 0.00 0.06 0.01 -0.06 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.08 -0.05 0.16 -0.01 6 6 0.00 0.00 -0.06 0.00 0.00 -0.18 0.17 0.02 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.21 -0.05 0.01 8 1 0.00 0.00 0.22 0.00 0.00 0.26 0.29 -0.07 -0.07 9 6 0.00 0.00 0.24 0.00 0.00 0.21 -0.02 -0.06 0.00 10 8 0.00 0.00 -0.07 0.00 0.00 -0.05 -0.10 0.09 0.00 11 1 0.01 -0.02 0.22 0.00 0.00 0.09 -0.16 0.21 0.00 12 8 0.00 0.01 -0.07 0.00 0.00 -0.06 -0.01 -0.09 0.00 13 1 0.00 0.00 0.56 0.00 0.00 -0.27 -0.10 0.12 0.06 14 1 0.00 -0.01 0.57 0.00 0.00 -0.69 0.46 -0.15 0.03 15 1 0.00 0.00 0.35 0.00 0.00 -0.49 -0.15 -0.13 -0.04 16 1 -0.03 0.02 -0.08 0.02 -0.01 0.06 0.01 -0.09 0.00 17 1 0.12 -0.10 -0.05 -0.08 0.09 0.03 -0.33 0.15 0.00 18 1 -0.09 0.09 -0.05 0.07 -0.07 0.04 -0.36 0.16 0.04 19 20 21 A A A Frequencies -- 943.8902 981.1114 1018.5114 Red. masses -- 1.3066 1.4625 1.7339 Frc consts -- 0.6859 0.8295 1.0598 IR Inten -- 0.7644 1.9172 0.3045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 -0.01 0.00 0.01 -0.12 -0.09 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.01 3 6 0.01 0.01 0.09 0.00 0.00 0.07 -0.06 -0.02 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.01 0.04 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 -0.08 0.03 -0.07 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.09 0.04 0.00 0.00 7 6 -0.01 0.00 0.09 0.01 0.00 -0.13 0.10 0.14 0.01 8 1 -0.02 0.00 -0.54 0.01 0.00 0.74 0.19 0.12 -0.06 9 6 0.00 0.00 0.01 0.00 0.00 -0.06 0.01 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 11 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 13 1 0.00 0.00 0.54 0.00 0.00 0.45 -0.07 -0.19 -0.01 14 1 -0.02 0.01 0.11 0.01 0.00 -0.14 0.01 0.04 0.02 15 1 0.00 0.01 -0.50 0.00 0.00 -0.41 -0.06 -0.01 0.00 16 1 0.05 -0.03 0.12 -0.03 0.03 -0.03 -0.43 0.57 0.02 17 1 -0.17 0.17 0.06 0.08 -0.05 -0.02 0.31 0.06 0.04 18 1 0.14 -0.15 0.08 -0.03 0.05 -0.03 0.45 -0.10 -0.09 22 23 24 A A A Frequencies -- 1028.1155 1029.0759 1074.5649 Red. masses -- 1.4575 3.1138 1.5792 Frc consts -- 0.9077 1.9428 1.0744 IR Inten -- 0.1485 0.5552 5.3087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.08 -0.05 0.00 0.00 0.01 0.15 2 6 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.15 3 6 0.06 0.02 0.08 0.24 0.09 -0.05 0.00 0.00 0.06 4 6 0.00 0.00 -0.12 0.00 -0.01 0.07 0.00 0.00 -0.01 5 6 -0.05 0.04 0.08 -0.19 0.16 -0.04 0.00 0.01 0.00 6 6 0.01 0.00 0.00 0.06 0.01 0.00 0.00 0.00 -0.01 7 6 0.00 -0.05 -0.04 0.00 -0.20 0.02 0.00 -0.01 0.06 8 1 0.00 -0.06 0.16 0.02 -0.22 -0.09 0.01 -0.01 -0.24 9 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 10 8 -0.01 0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 -0.07 0.02 -0.45 -0.26 0.09 0.23 0.00 0.02 0.02 14 1 0.00 0.00 0.70 -0.01 0.00 -0.37 0.01 -0.01 0.03 15 1 0.06 0.03 -0.45 0.24 0.12 0.26 0.00 0.00 -0.25 16 1 -0.05 0.08 0.04 -0.27 0.35 0.01 -0.11 0.04 -0.31 17 1 0.01 0.06 0.02 0.22 0.02 0.02 0.42 -0.47 -0.13 18 1 0.11 -0.06 0.01 0.30 -0.07 -0.06 -0.31 0.40 -0.21 25 26 27 A A A Frequencies -- 1124.8196 1141.5981 1190.3790 Red. masses -- 1.4498 2.0750 1.1819 Frc consts -- 1.0808 1.5933 0.9867 IR Inten -- 12.5036 29.2731 49.2940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 3 6 -0.09 0.07 0.00 -0.02 -0.03 0.00 -0.02 0.06 0.00 4 6 -0.02 -0.09 0.00 0.07 0.06 0.00 0.06 -0.04 0.00 5 6 0.08 0.04 0.00 -0.09 0.03 0.00 -0.01 -0.04 0.00 6 6 -0.02 0.01 0.00 -0.17 -0.07 0.00 0.02 0.03 0.00 7 6 0.02 -0.08 0.00 0.06 -0.01 0.00 -0.02 -0.01 0.00 8 1 0.20 -0.12 0.00 0.75 -0.17 0.00 -0.27 0.05 0.00 9 6 -0.02 0.01 0.00 -0.09 0.06 0.00 -0.03 0.01 0.00 10 8 0.02 -0.02 0.00 0.08 -0.09 0.00 0.02 -0.04 0.00 11 1 -0.01 0.03 0.00 0.00 0.08 0.00 -0.10 0.20 0.00 12 8 0.00 0.00 0.00 0.03 0.07 0.00 0.00 0.01 0.00 13 1 0.51 0.53 0.00 -0.10 0.04 0.00 -0.29 -0.37 0.00 14 1 0.00 -0.10 0.00 0.48 -0.01 0.00 0.56 -0.14 0.00 15 1 -0.24 0.50 0.01 0.06 -0.25 0.00 -0.17 0.52 0.00 16 1 -0.09 0.11 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 17 1 0.09 0.01 0.02 0.02 0.00 0.00 -0.01 -0.01 0.00 18 1 0.13 -0.05 -0.02 0.04 -0.02 0.00 -0.02 0.00 0.00 28 29 30 A A A Frequencies -- 1207.2576 1265.7487 1322.9659 Red. masses -- 1.9955 2.2809 1.6754 Frc consts -- 1.7136 2.1530 1.7277 IR Inten -- 246.4615 23.6654 7.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.06 0.05 0.00 -0.02 -0.05 0.00 2 6 -0.10 0.08 0.00 0.19 -0.14 0.00 0.05 0.16 0.00 3 6 -0.03 0.03 0.00 0.04 -0.03 0.00 -0.02 -0.01 0.00 4 6 0.05 -0.03 0.00 0.01 0.12 0.00 -0.07 0.00 0.00 5 6 -0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 6 6 -0.05 -0.03 0.00 -0.14 -0.10 0.00 0.05 -0.14 0.00 7 6 -0.04 0.02 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 8 1 0.29 -0.05 0.00 -0.42 0.07 0.01 -0.54 0.12 0.00 9 6 0.13 -0.05 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 10 8 -0.06 0.14 0.00 0.03 0.05 0.00 0.00 -0.01 0.00 11 1 0.34 -0.66 0.00 0.30 -0.52 0.00 -0.04 0.07 0.00 12 8 -0.02 -0.07 0.00 0.02 -0.01 0.00 0.01 0.02 0.00 13 1 -0.06 -0.05 0.00 0.12 0.18 0.00 0.18 0.23 0.00 14 1 0.47 -0.12 0.00 0.14 0.10 0.00 0.51 -0.12 0.00 15 1 -0.05 0.09 0.00 -0.08 0.36 0.01 0.12 -0.42 0.00 16 1 0.09 -0.11 0.00 -0.14 0.19 0.00 -0.04 0.03 0.03 17 1 0.06 -0.06 -0.01 -0.14 0.10 0.03 0.17 0.04 0.03 18 1 0.07 -0.05 0.01 -0.17 0.10 -0.02 0.17 -0.03 -0.05 31 32 33 A A A Frequencies -- 1345.8799 1398.2089 1423.8753 Red. masses -- 3.1953 2.6027 1.2839 Frc consts -- 3.4102 2.9979 1.5337 IR Inten -- 4.3320 130.7685 3.4325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.03 0.01 0.00 -0.10 0.11 -0.01 2 6 -0.12 -0.11 0.00 0.00 -0.07 0.00 0.01 -0.03 0.00 3 6 -0.06 0.20 0.00 0.04 -0.01 0.00 0.01 -0.02 0.00 4 6 0.15 -0.02 0.00 0.01 0.07 0.00 0.00 0.02 0.00 5 6 -0.17 -0.15 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 6 6 -0.03 0.10 0.00 -0.08 -0.09 0.00 -0.01 -0.02 0.00 7 6 0.21 -0.02 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 8 1 -0.50 0.14 0.00 0.09 0.01 0.00 -0.01 0.02 0.00 9 6 0.00 0.00 0.00 0.28 -0.10 0.00 0.01 -0.01 0.00 10 8 0.00 0.01 0.00 -0.10 -0.02 0.00 0.00 0.00 0.00 11 1 0.02 -0.03 0.00 -0.41 0.66 0.00 -0.02 0.03 0.00 12 8 -0.01 -0.01 0.00 -0.02 0.08 0.00 0.00 0.01 0.00 13 1 0.32 0.42 0.00 0.22 0.27 0.00 0.02 0.03 0.00 14 1 0.09 -0.01 0.00 0.18 0.05 0.00 -0.01 0.02 0.00 15 1 0.15 -0.44 0.00 -0.03 0.20 0.00 -0.03 0.11 0.00 16 1 0.06 -0.09 -0.01 -0.03 0.09 -0.04 0.22 -0.46 0.12 17 1 -0.04 -0.07 -0.04 -0.16 0.01 0.01 0.43 -0.35 -0.26 18 1 -0.04 -0.02 0.05 -0.14 0.03 0.01 0.39 -0.29 0.27 34 35 36 A A A Frequencies -- 1477.8782 1494.8328 1512.2561 Red. masses -- 1.6327 1.1140 1.6081 Frc consts -- 2.1010 1.4666 2.1668 IR Inten -- 35.4319 10.7691 24.2828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.02 0.03 -0.01 -0.05 0.01 0.03 -0.01 2 6 0.11 0.03 -0.01 -0.04 -0.01 -0.02 0.12 0.02 0.00 3 6 -0.05 0.03 0.00 0.02 -0.01 0.00 -0.04 0.07 0.00 4 6 0.04 -0.03 0.00 0.00 0.01 0.00 -0.04 -0.04 0.00 5 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 6 6 -0.11 0.08 0.00 0.04 -0.03 0.00 -0.09 0.09 0.00 7 6 0.00 -0.07 0.00 0.00 0.02 0.00 -0.02 -0.07 0.00 8 1 -0.05 -0.07 0.00 0.03 0.02 -0.01 0.02 -0.09 0.00 9 6 0.07 -0.02 0.00 -0.02 0.01 0.00 0.05 -0.01 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.04 0.07 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.12 -0.18 0.00 0.04 0.06 0.00 -0.08 -0.18 0.00 14 1 -0.09 -0.02 0.00 0.01 0.01 0.00 0.10 -0.08 0.00 15 1 0.02 -0.20 0.01 -0.01 0.06 0.00 0.10 -0.34 0.00 16 1 0.13 -0.22 0.37 0.03 0.25 0.64 -0.20 0.39 -0.03 17 1 0.48 0.44 0.18 0.34 -0.04 -0.07 -0.19 -0.43 -0.22 18 1 -0.04 0.28 -0.31 -0.56 -0.13 0.21 -0.11 -0.35 0.39 37 38 39 A A A Frequencies -- 1540.3077 1667.9878 1691.4058 Red. masses -- 2.5725 6.2333 6.5308 Frc consts -- 3.5960 10.2176 11.0081 IR Inten -- 3.5834 8.0053 12.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.00 -0.03 0.00 0.03 -0.02 0.00 2 6 -0.03 0.15 0.00 0.13 0.28 0.00 -0.24 0.09 0.00 3 6 -0.09 -0.07 0.00 0.01 -0.30 0.00 0.17 -0.21 0.00 4 6 0.22 -0.05 0.00 0.11 0.15 0.00 -0.29 0.09 0.00 5 6 -0.03 0.13 0.00 -0.22 -0.30 0.00 0.17 0.01 0.00 6 6 -0.09 -0.13 0.00 0.07 0.28 0.00 -0.24 0.14 0.00 7 6 0.10 -0.02 0.00 -0.09 -0.11 0.00 0.37 -0.11 0.00 8 1 -0.42 0.09 0.00 0.08 -0.16 0.00 -0.49 0.08 0.00 9 6 0.03 -0.02 0.00 0.00 0.03 0.00 0.05 0.01 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.04 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 12 8 0.01 0.03 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 13 1 -0.29 -0.13 0.00 0.32 0.32 0.00 0.01 -0.20 0.00 14 1 -0.61 0.12 0.00 -0.05 0.21 0.00 0.31 -0.03 0.00 15 1 -0.20 0.19 0.00 -0.22 0.34 0.00 0.00 0.33 0.00 16 1 -0.08 0.16 -0.04 -0.10 0.16 -0.03 0.04 -0.03 0.02 17 1 -0.06 -0.17 -0.07 0.00 -0.12 -0.05 0.02 -0.01 0.00 18 1 0.02 -0.16 0.13 0.07 -0.13 0.09 -0.02 0.00 0.00 40 41 42 A A A Frequencies -- 1853.5976 3058.9567 3122.9367 Red. masses -- 10.3176 1.0378 1.0986 Frc consts -- 20.8861 5.7216 6.3128 IR Inten -- 347.5220 15.9375 8.7765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.04 -0.02 -0.02 0.00 0.09 2 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.24 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.23 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.12 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.01 -0.01 0.00 0.43 0.23 -0.10 0.37 0.19 -0.06 17 1 0.00 0.00 0.00 0.03 -0.32 0.64 -0.04 0.31 -0.60 18 1 0.00 0.01 0.00 -0.08 -0.34 -0.34 -0.10 -0.44 -0.40 43 44 45 A A A Frequencies -- 3145.5759 3184.4158 3203.2096 Red. masses -- 1.1030 1.0888 1.0908 Frc consts -- 6.4300 6.5052 6.5945 IR Inten -- 8.9542 5.9764 4.9304 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.07 0.03 0.00 0.03 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.06 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.13 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.08 -0.07 0.00 -0.47 0.41 0.00 14 1 0.00 -0.01 0.00 0.08 0.37 0.00 -0.13 -0.67 0.00 15 1 0.03 0.01 0.00 -0.87 -0.30 0.00 -0.33 -0.11 0.00 16 1 -0.67 -0.34 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 17 1 0.02 -0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.44 -0.44 0.00 -0.01 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3207.3340 3216.9435 3819.7319 Red. masses -- 1.0912 1.0970 1.0644 Frc consts -- 6.6137 6.6888 9.1503 IR Inten -- 0.9662 4.4646 124.8236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.02 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.05 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 -0.05 0.04 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.21 0.96 0.00 0.01 0.06 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.44 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 0.09 0.00 0.57 -0.50 0.00 0.00 0.00 0.00 14 1 -0.01 -0.05 0.00 -0.13 -0.61 0.00 0.00 0.00 0.00 15 1 -0.04 -0.01 0.00 -0.16 -0.05 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 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 1 and mass 1.00783 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: 136.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 680.891171897.961782567.71619 X 0.99952 -0.03103 0.00014 Y 0.03103 0.99952 -0.00027 Z -0.00013 0.00027 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12721 0.04564 0.03373 Rotational constants (GHZ): 2.65056 0.95088 0.70286 Zero-point vibrational energy 378916.6 (Joules/Mol) 90.56324 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.98 94.35 222.84 265.20 318.36 (Kelvin) 484.63 566.26 625.93 711.12 722.65 789.24 878.64 939.83 1027.80 1075.08 1115.18 1221.52 1312.19 1358.05 1411.60 1465.41 1479.23 1480.61 1546.06 1618.36 1642.50 1712.69 1736.97 1821.13 1903.45 1936.42 2011.71 2048.64 2126.33 2150.73 2175.80 2216.16 2399.86 2433.55 2666.91 4401.15 4493.20 4525.78 4581.66 4608.70 4614.63 4628.46 5495.74 Zero-point correction= 0.144322 (Hartree/Particle) Thermal correction to Energy= 0.153187 Thermal correction to Enthalpy= 0.154131 Thermal correction to Gibbs Free Energy= 0.109674 Sum of electronic and zero-point Energies= -459.980325 Sum of electronic and thermal Energies= -459.971460 Sum of electronic and thermal Enthalpies= -459.970515 Sum of electronic and thermal Free Energies= -460.014973 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.126 32.968 93.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.636 Rotational 0.889 2.981 29.585 Vibrational 94.349 27.007 23.347 Vibration 1 0.596 1.974 4.512 Vibration 2 0.597 1.971 4.282 Vibration 3 0.620 1.897 2.611 Vibration 4 0.631 1.861 2.284 Vibration 5 0.648 1.809 1.949 Vibration 6 0.718 1.602 1.227 Vibration 7 0.761 1.484 0.987 Vibration 8 0.796 1.394 0.842 Vibration 9 0.850 1.263 0.673 Vibration 10 0.858 1.245 0.652 Vibration 11 0.904 1.143 0.547 Vibration 12 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.357644D-50 -50.446549 -116.157471 Total V=0 0.864342D+16 15.936686 36.695575 Vib (Bot) 0.879294D-64 -64.055866 -147.494082 Vib (Bot) 1 0.353861D+01 0.548833 1.263735 Vib (Bot) 2 0.314685D+01 0.497876 1.146401 Vib (Bot) 3 0.130733D+01 0.116387 0.267990 Vib (Bot) 4 0.108802D+01 0.036636 0.084357 Vib (Bot) 5 0.893462D+00 -0.048924 -0.112651 Vib (Bot) 6 0.552366D+00 -0.257773 -0.593544 Vib (Bot) 7 0.454987D+00 -0.342001 -0.787487 Vib (Bot) 8 0.398930D+00 -0.399103 -0.918969 Vib (Bot) 9 0.334220D+00 -0.475968 -1.095957 Vib (Bot) 10 0.326564D+00 -0.486031 -1.119128 Vib (Bot) 11 0.286483D+00 -0.542902 -1.250078 Vib (Bot) 12 0.241818D+00 -0.616510 -1.419568 Vib (V=0) 0.212505D+03 2.327368 5.358964 Vib (V=0) 1 0.407376D+01 0.609996 1.404567 Vib (V=0) 2 0.368632D+01 0.566593 1.304629 Vib (V=0) 3 0.189969D+01 0.278682 0.641689 Vib (V=0) 4 0.169741D+01 0.229786 0.529101 Vib (V=0) 5 0.152385D+01 0.182943 0.421242 Vib (V=0) 6 0.124506D+01 0.095189 0.219180 Vib (V=0) 7 0.117603D+01 0.070417 0.162142 Vib (V=0) 8 0.113964D+01 0.056769 0.130716 Vib (V=0) 9 0.110142D+01 0.041952 0.096598 Vib (V=0) 10 0.109720D+01 0.040285 0.092759 Vib (V=0) 11 0.107626D+01 0.031916 0.073489 Vib (V=0) 12 0.105541D+01 0.023420 0.053926 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623756D+08 7.795015 17.948685 Rotational 0.652082D+06 5.814303 13.387926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001554 -0.000042866 -0.000010866 2 6 -0.000008958 0.000003931 -0.000002024 3 6 -0.000005534 -0.000002188 -0.000012686 4 6 0.000003674 0.000002022 -0.000009520 5 6 0.000012245 0.000007313 -0.000005322 6 6 0.000001796 -0.000005734 0.000003966 7 6 -0.000001827 0.000003194 0.000006755 8 1 -0.000006848 -0.000002625 0.000009233 9 6 0.000004512 0.000003438 0.000011727 10 8 0.000015523 -0.000004013 0.000013120 11 1 0.000024494 0.000003275 0.000012975 12 8 0.000010125 0.000006910 0.000017156 13 1 0.000014706 -0.000001127 -0.000000644 14 1 0.000008879 -0.000003913 -0.000013864 15 1 -0.000004400 -0.000005110 -0.000015745 16 1 -0.000021931 0.000017965 -0.000005536 17 1 -0.000027173 0.000012995 -0.000000431 18 1 -0.000020837 0.000006535 0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042866 RMS 0.000011930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013364 RMS 0.000003800 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 --- 0.00027 0.00369 0.01651 0.01731 0.01808 Eigenvalues --- 0.01954 0.02070 0.02203 0.02509 0.02667 Eigenvalues --- 0.02762 0.02924 0.05657 0.05824 0.07027 Eigenvalues --- 0.10804 0.11508 0.11733 0.12239 0.12503 Eigenvalues --- 0.14264 0.14618 0.15608 0.18260 0.18679 Eigenvalues --- 0.19125 0.19861 0.20938 0.24555 0.26795 Eigenvalues --- 0.28730 0.32735 0.33868 0.34440 0.35063 Eigenvalues --- 0.35794 0.36123 0.36250 0.36457 0.38321 Eigenvalues --- 0.42464 0.43382 0.44647 0.48535 0.48972 Eigenvalues --- 0.53002 0.53210 0.91305 Angle between quadratic step and forces= 79.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00203253 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84096 0.00000 0.00000 0.00001 0.00001 2.84098 R2 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R3 2.06176 -0.00001 0.00000 -0.00001 -0.00001 2.06174 R4 2.05901 0.00001 0.00000 0.00000 0.00000 2.05901 R5 2.63072 0.00000 0.00000 0.00003 0.00003 2.63075 R6 2.62588 0.00000 0.00000 -0.00003 -0.00003 2.62585 R7 2.62382 0.00000 0.00000 -0.00003 -0.00003 2.62379 R8 2.04685 0.00000 0.00000 0.00001 0.00001 2.04685 R9 2.61601 0.00000 0.00000 0.00002 0.00002 2.61603 R10 2.04347 0.00000 0.00000 0.00000 0.00000 2.04347 R11 2.62982 0.00000 0.00000 -0.00003 -0.00003 2.62979 R12 2.04087 0.00000 0.00000 0.00001 0.00001 2.04088 R13 2.62426 0.00000 0.00000 0.00003 0.00003 2.62429 R14 2.80774 0.00000 0.00000 -0.00001 -0.00001 2.80773 R15 2.04635 0.00000 0.00000 0.00000 0.00000 2.04634 R16 2.54552 0.00000 0.00000 0.00000 0.00000 2.54553 R17 2.27062 0.00000 0.00000 -0.00001 -0.00001 2.27062 R18 1.82537 -0.00001 0.00000 -0.00001 -0.00001 1.82536 A1 1.94109 0.00000 0.00000 -0.00012 -0.00012 1.94096 A2 1.93245 0.00001 0.00000 0.00012 0.00012 1.93257 A3 1.93793 -0.00001 0.00000 -0.00006 -0.00006 1.93787 A4 1.88345 0.00001 0.00000 0.00009 0.00009 1.88355 A5 1.89149 0.00000 0.00000 -0.00009 -0.00009 1.89140 A6 1.87511 0.00000 0.00000 0.00007 0.00007 1.87518 A7 2.11661 0.00000 0.00000 -0.00015 -0.00015 2.11646 A8 2.10412 0.00000 0.00000 0.00015 0.00015 2.10427 A9 2.06240 0.00000 0.00000 0.00000 0.00000 2.06239 A10 2.11656 0.00000 0.00000 0.00001 0.00001 2.11657 A11 2.08001 0.00000 0.00000 -0.00001 -0.00001 2.08000 A12 2.08662 0.00000 0.00000 0.00000 0.00000 2.08661 A13 2.09722 0.00000 0.00000 -0.00001 -0.00001 2.09721 A14 2.09235 0.00000 0.00000 0.00002 0.00002 2.09237 A15 2.09362 0.00000 0.00000 -0.00001 -0.00001 2.09361 A16 2.07864 0.00000 0.00000 0.00000 0.00000 2.07864 A17 2.11246 0.00000 0.00000 0.00000 0.00000 2.11246 A18 2.09208 0.00000 0.00000 -0.00001 -0.00001 2.09208 A19 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A20 2.12643 0.00000 0.00000 -0.00001 -0.00001 2.12641 A21 2.05420 0.00000 0.00000 0.00001 0.00001 2.05420 A22 2.10900 0.00000 0.00000 -0.00001 -0.00001 2.10899 A23 2.10663 0.00000 0.00000 0.00002 0.00002 2.10665 A24 2.06756 0.00000 0.00000 -0.00001 -0.00001 2.06755 A25 1.97350 0.00000 0.00000 -0.00001 -0.00001 1.97349 A26 2.17952 0.00000 0.00000 0.00000 0.00000 2.17952 A27 2.13017 0.00000 0.00000 0.00001 0.00001 2.13018 A28 1.85902 0.00000 0.00000 -0.00001 -0.00001 1.85901 D1 -0.20633 -0.00001 0.00000 -0.00572 -0.00572 -0.21205 D2 2.94704 -0.00001 0.00000 -0.00562 -0.00562 2.94142 D3 1.88763 0.00001 0.00000 -0.00560 -0.00560 1.88202 D4 -1.24218 0.00001 0.00000 -0.00551 -0.00551 -1.24769 D5 -2.31415 0.00000 0.00000 -0.00548 -0.00548 -2.31963 D6 0.83923 0.00000 0.00000 -0.00538 -0.00538 0.83384 D7 -3.12757 0.00000 0.00000 0.00008 0.00008 -3.12749 D8 0.01580 0.00000 0.00000 0.00013 0.00013 0.01593 D9 0.00251 0.00000 0.00000 -0.00001 -0.00001 0.00250 D10 -3.13731 0.00000 0.00000 0.00004 0.00004 -3.13727 D11 3.12748 0.00000 0.00000 -0.00015 -0.00015 3.12733 D12 -0.01556 0.00000 0.00000 -0.00016 -0.00016 -0.01571 D13 -0.00269 0.00000 0.00000 -0.00005 -0.00005 -0.00274 D14 3.13746 0.00000 0.00000 -0.00006 -0.00006 3.13740 D15 -0.00067 0.00000 0.00000 0.00005 0.00005 -0.00062 D16 -3.14015 0.00000 0.00000 0.00007 0.00007 -3.14008 D17 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D18 -0.00034 0.00000 0.00000 0.00002 0.00002 -0.00033 D19 -0.00103 0.00000 0.00000 -0.00002 -0.00002 -0.00105 D20 -3.14006 0.00000 0.00000 0.00002 0.00002 -3.14005 D21 3.13845 0.00000 0.00000 -0.00004 -0.00004 3.13841 D22 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D23 0.00084 0.00000 0.00000 -0.00004 -0.00004 0.00080 D24 -3.13912 0.00000 0.00000 0.00017 0.00017 -3.13895 D25 3.13991 0.00000 0.00000 -0.00008 -0.00008 3.13982 D26 -0.00005 0.00000 0.00000 0.00013 0.00013 0.00008 D27 0.00105 0.00000 0.00000 0.00008 0.00008 0.00114 D28 -3.13913 0.00000 0.00000 0.00009 0.00009 -3.13904 D29 3.14108 0.00000 0.00000 -0.00012 -0.00012 3.14095 D30 0.00089 0.00000 0.00000 -0.00011 -0.00011 0.00078 D31 -0.00245 -0.00001 0.00000 -0.00140 -0.00140 -0.00385 D32 3.13952 -0.00001 0.00000 -0.00139 -0.00139 3.13814 D33 3.14074 0.00000 0.00000 -0.00120 -0.00120 3.13954 D34 -0.00048 0.00000 0.00000 -0.00118 -0.00118 -0.00166 D35 -3.14120 0.00000 0.00000 -0.00015 -0.00015 -3.14135 D36 0.00003 0.00000 0.00000 -0.00017 -0.00017 -0.00014 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 233 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 22:11:19 2016.