Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124454/Gau-27489.inp" -scrdir="/scratch/webmo-13362/124454/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27490. 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 18-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ---------------------------------- 14. (4-methoxyphenyl)-boronic acid ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 B 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 O 11 B13 6 A12 5 D11 0 H 14 B14 11 A13 6 D12 0 H 5 B15 4 A14 3 D13 0 H 4 B16 3 A15 8 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.41489 B2 1.37134 B3 1.34747 B4 1.34129 B5 1.3408 B6 1.34064 B7 1.342 B8 1.10354 B9 1.10398 B10 1.57258 B11 1.53075 B12 0.94073 B13 1.52914 B14 0.94181 B15 1.10328 B16 1.10363 B17 1.11517 B18 1.11626 B19 1.11614 A1 113.72243 A2 121.25647 A3 121.93037 A4 119.89083 A5 119.34923 A6 119.93673 A7 119.00866 A8 119.88969 A9 120.02121 A10 118.90764 A11 107.52635 A12 116.37055 A13 106.61045 A14 119.8838 A15 119.07782 A16 108.11936 A17 110.09056 A18 109.97919 D1 -96.18654 D2 -177.51457 D3 2.25084 D4 0.90501 D5 -0.95043 D6 178.37283 D7 178.08762 D8 175.36002 D9 104.20604 D10 -158.14191 D11 -44.59062 D12 12.79078 D13 -178.44877 D14 175.58873 D15 177.96253 D16 -62.8338 D17 58.94911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4149 estimate D2E/DX2 ! ! R2 R(1,18) 1.1152 estimate D2E/DX2 ! ! R3 R(1,19) 1.1163 estimate D2E/DX2 ! ! R4 R(1,20) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.3713 estimate D2E/DX2 ! ! R6 R(3,4) 1.3475 estimate D2E/DX2 ! ! R7 R(3,8) 1.3472 estimate D2E/DX2 ! ! R8 R(4,5) 1.3413 estimate D2E/DX2 ! ! R9 R(4,17) 1.1036 estimate D2E/DX2 ! ! R10 R(5,6) 1.3408 estimate D2E/DX2 ! ! R11 R(5,16) 1.1033 estimate D2E/DX2 ! ! R12 R(6,7) 1.3406 estimate D2E/DX2 ! ! R13 R(6,11) 1.5726 estimate D2E/DX2 ! ! R14 R(7,8) 1.342 estimate D2E/DX2 ! ! R15 R(7,10) 1.104 estimate D2E/DX2 ! ! R16 R(8,9) 1.1035 estimate D2E/DX2 ! ! R17 R(11,12) 1.5308 estimate D2E/DX2 ! ! R18 R(11,14) 1.5291 estimate D2E/DX2 ! ! R19 R(12,13) 0.9407 estimate D2E/DX2 ! ! R20 R(14,15) 0.9418 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.1194 estimate D2E/DX2 ! ! A2 A(2,1,19) 110.0906 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.9792 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.1883 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.0843 estimate D2E/DX2 ! ! A6 A(19,1,20) 110.3354 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.7224 estimate D2E/DX2 ! ! A8 A(2,3,4) 121.2565 estimate D2E/DX2 ! ! A9 A(2,3,8) 121.4669 estimate D2E/DX2 ! ! A10 A(4,3,8) 116.8234 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.9304 estimate D2E/DX2 ! ! A12 A(3,4,17) 119.0778 estimate D2E/DX2 ! ! A13 A(5,4,17) 118.988 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.8908 estimate D2E/DX2 ! ! A15 A(4,5,16) 119.8838 estimate D2E/DX2 ! ! A16 A(6,5,16) 120.2216 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.3492 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0212 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.3947 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.9367 estimate D2E/DX2 ! ! A21 A(6,7,10) 119.8897 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.1666 estimate D2E/DX2 ! ! A23 A(3,8,7) 121.8606 estimate D2E/DX2 ! ! A24 A(3,8,9) 119.1287 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.0087 estimate D2E/DX2 ! ! A26 A(6,11,12) 118.9076 estimate D2E/DX2 ! ! A27 A(6,11,14) 116.3705 estimate D2E/DX2 ! ! A28 A(12,11,14) 117.1377 estimate D2E/DX2 ! ! A29 A(11,12,13) 107.5263 estimate D2E/DX2 ! ! A30 A(11,14,15) 106.6104 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 177.9625 estimate D2E/DX2 ! ! D2 D(19,1,2,3) -62.8338 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 58.9491 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -96.1865 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 91.7846 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -177.5146 estimate D2E/DX2 ! ! D7 D(2,3,4,17) 3.2053 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -5.1311 estimate D2E/DX2 ! ! D9 D(8,3,4,17) 175.5887 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 177.4472 estimate D2E/DX2 ! ! D11 D(2,3,8,9) -3.0828 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 5.081 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -175.449 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 2.2508 estimate D2E/DX2 ! ! D15 D(3,4,5,16) -178.4488 estimate D2E/DX2 ! ! D16 D(17,4,5,6) -178.4684 estimate D2E/DX2 ! ! D17 D(17,4,5,16) 0.832 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.905 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 175.36 estimate D2E/DX2 ! ! D20 D(16,5,6,7) -178.393 estimate D2E/DX2 ! ! D21 D(16,5,6,11) -3.938 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -0.9504 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 178.0876 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -175.3843 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 3.6538 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 104.206 estimate D2E/DX2 ! ! D27 D(5,6,11,14) -44.5906 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -81.3976 estimate D2E/DX2 ! ! D29 D(7,6,11,14) 129.8058 estimate D2E/DX2 ! ! D30 D(6,7,8,3) -2.1566 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 178.3728 estimate D2E/DX2 ! ! D32 D(10,7,8,3) 178.8081 estimate D2E/DX2 ! ! D33 D(10,7,8,9) -0.6625 estimate D2E/DX2 ! ! D34 D(6,11,12,13) -158.1419 estimate D2E/DX2 ! ! D35 D(14,11,12,13) -9.5806 estimate D2E/DX2 ! ! D36 D(6,11,14,15) 12.7908 estimate D2E/DX2 ! ! D37 D(12,11,14,15) -136.5702 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.414888 3 6 0 1.255470 0.000000 1.966587 4 6 0 1.845616 -1.145182 2.361510 5 6 0 3.052198 -1.156098 2.947255 6 6 0 3.685184 -0.000367 3.194974 7 6 0 3.092069 1.156767 2.868504 8 6 0 1.884907 1.148541 2.282274 9 1 0 1.398779 2.110341 2.044731 10 1 0 3.591222 2.114534 3.097188 11 5 0 5.048486 -0.002261 3.978811 12 8 0 6.349480 0.211719 3.201107 13 1 0 7.050365 -0.143752 3.718181 14 8 0 5.116577 -0.891573 5.220894 15 1 0 4.360816 -1.452817 5.191936 16 1 0 3.515348 -2.115499 3.234082 17 1 0 1.326751 -2.103602 2.187728 18 1 0 -1.059204 -0.037682 -0.346817 19 1 0 0.478644 0.932694 -0.383443 20 1 0 0.541057 -0.898661 -0.381362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414888 0.000000 3 C 2.333168 1.371341 0.000000 4 C 3.208500 2.369353 1.347471 0.000000 5 C 4.397590 3.605638 2.350852 1.341289 0.000000 6 C 4.877339 4.092589 2.722580 2.321480 1.340802 7 C 4.373479 3.607215 2.350460 2.666394 2.314549 8 C 3.175027 2.371577 1.347218 2.295427 2.667608 9 H 3.254389 2.608989 2.116644 3.301279 3.770673 10 H 5.192370 4.494248 3.347425 3.770161 3.318142 11 B 6.427919 5.662235 4.293718 3.765674 2.525987 12 O 7.113916 6.599340 5.245741 4.778168 3.578747 13 H 7.972025 7.418455 6.055539 5.471090 4.195773 14 O 7.364238 6.438940 5.127726 4.351963 3.082380 15 H 6.934233 5.949242 4.707093 3.798970 2.615169 16 H 5.224203 4.488036 3.344985 2.119174 1.103280 17 H 3.312335 2.604360 2.116394 1.103626 2.109932 18 H 1.115175 2.055952 3.272762 4.123054 5.385666 19 H 1.116265 2.081589 2.644999 3.704180 4.698913 20 H 1.116141 2.080108 2.613588 3.047293 4.177535 6 7 8 9 10 6 C 0.000000 7 C 1.340644 0.000000 8 C 2.322501 1.342004 0.000000 9 H 3.317499 2.110720 1.103543 0.000000 10 H 2.119245 1.103979 2.123379 2.431973 0.000000 11 B 1.572576 2.530552 3.769723 4.639409 2.716928 12 O 2.672731 3.408000 4.653418 5.426915 3.352534 13 H 3.408628 4.252224 5.514871 6.310452 4.177458 14 O 2.635809 3.718611 4.820918 5.737729 3.984159 15 H 2.560067 3.717254 4.622047 5.601309 4.207878 16 H 2.122300 3.319719 3.770707 4.873617 4.232928 17 H 3.316677 3.769590 3.301047 4.216984 4.873153 18 H 5.920717 5.384985 4.121532 4.046626 6.174112 19 H 4.894647 4.177961 3.021623 2.851233 4.816604 20 H 4.845889 4.614550 3.618276 3.959256 5.521156 11 12 13 14 15 11 B 0.000000 12 O 1.530750 0.000000 13 H 2.023727 0.940726 0.000000 14 O 1.529145 2.610909 2.560648 0.000000 15 H 2.012131 3.269383 3.334558 0.941811 0.000000 16 H 2.714941 3.667334 4.076578 2.830081 2.233194 17 H 4.634104 5.622762 6.240437 5.003188 4.319066 18 H 7.484396 8.218184 9.071966 8.358757 7.877627 19 H 6.386458 6.916322 7.821098 7.499798 7.200470 20 H 6.334947 6.914101 7.729633 7.233306 6.779328 16 17 18 19 20 16 H 0.000000 17 H 2.425892 0.000000 18 H 6.169820 4.047805 0.000000 19 H 5.621346 4.068083 1.818777 0.000000 20 H 4.837203 2.944388 1.817502 1.832420 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.800525 -0.212425 0.714118 2 8 0 -3.054028 0.266350 -0.388345 3 6 0 -1.698520 0.117794 -0.243066 4 6 0 -0.929069 1.127174 0.209454 5 6 0 0.403532 1.013043 0.310478 6 6 0 1.009593 -0.115004 -0.086951 7 6 0 0.273107 -1.111213 -0.599282 8 6 0 -1.059227 -0.979818 -0.692005 9 1 0 -1.647727 -1.798248 -1.141055 10 1 0 0.766157 -2.031336 -0.958507 11 5 0 2.579101 -0.212093 -0.072341 12 8 0 3.260461 -1.015734 1.038112 13 1 0 4.146360 -0.707167 1.108366 14 8 0 3.339328 0.992475 -0.628537 15 1 0 2.713058 1.690909 -0.712115 16 1 0 0.998425 1.852121 0.709573 17 1 0 -1.409831 2.071727 0.517150 18 1 0 -4.879537 -0.012946 0.515230 19 1 0 -3.646491 -1.311581 0.833184 20 1 0 -3.495338 0.324939 1.643566 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1184601 0.5315190 0.5017096 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.9372805386 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.39D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.676067154 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0032 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.64630 -19.63842 -19.63489 -10.59805 -10.59707 Alpha occ. eigenvalues -- -10.54907 -10.54501 -10.54239 -10.54043 -10.52982 Alpha occ. eigenvalues -- -7.13836 -1.18985 -1.13561 -1.11332 -0.99935 Alpha occ. eigenvalues -- -0.87193 -0.87005 -0.78800 -0.71551 -0.69400 Alpha occ. eigenvalues -- -0.63641 -0.61374 -0.59114 -0.57729 -0.55380 Alpha occ. eigenvalues -- -0.54584 -0.51880 -0.51316 -0.50033 -0.48362 Alpha occ. eigenvalues -- -0.46806 -0.45331 -0.43267 -0.42506 -0.41806 Alpha occ. eigenvalues -- -0.40276 -0.38430 -0.35635 -0.32863 -0.31598 Alpha virt. eigenvalues -- -0.01488 0.00296 0.01384 0.01681 0.01763 Alpha virt. eigenvalues -- 0.02390 0.02958 0.03715 0.04137 0.04684 Alpha virt. eigenvalues -- 0.04884 0.06187 0.06725 0.07770 0.08173 Alpha virt. eigenvalues -- 0.09027 0.09875 0.11132 0.11704 0.12637 Alpha virt. eigenvalues -- 0.13226 0.13854 0.14449 0.15087 0.15502 Alpha virt. eigenvalues -- 0.16213 0.16743 0.17310 0.17772 0.18115 Alpha virt. eigenvalues -- 0.18631 0.19226 0.19434 0.20816 0.21310 Alpha virt. eigenvalues -- 0.21992 0.22223 0.22745 0.23252 0.23336 Alpha virt. eigenvalues -- 0.23833 0.24297 0.24473 0.25063 0.26129 Alpha virt. eigenvalues -- 0.27336 0.28070 0.28520 0.28910 0.30039 Alpha virt. eigenvalues -- 0.30578 0.30841 0.31642 0.32244 0.32762 Alpha virt. eigenvalues -- 0.34211 0.35353 0.36175 0.36642 0.37551 Alpha virt. eigenvalues -- 0.38008 0.40245 0.41179 0.42620 0.43531 Alpha virt. eigenvalues -- 0.44478 0.46598 0.48864 0.49537 0.50169 Alpha virt. eigenvalues -- 0.51794 0.52352 0.54060 0.54363 0.54734 Alpha virt. eigenvalues -- 0.55613 0.55787 0.57187 0.57518 0.58231 Alpha virt. eigenvalues -- 0.60457 0.60691 0.61523 0.62639 0.62894 Alpha virt. eigenvalues -- 0.64831 0.65634 0.66473 0.67279 0.68154 Alpha virt. eigenvalues -- 0.68589 0.69410 0.70817 0.71799 0.73618 Alpha virt. eigenvalues -- 0.74044 0.76356 0.76923 0.77906 0.78846 Alpha virt. eigenvalues -- 0.79339 0.80860 0.81635 0.83479 0.84158 Alpha virt. eigenvalues -- 0.85541 0.86536 0.88584 0.89038 0.89576 Alpha virt. eigenvalues -- 0.91563 0.92586 0.93186 0.94477 0.96955 Alpha virt. eigenvalues -- 0.97239 0.98852 1.01222 1.04691 1.06338 Alpha virt. eigenvalues -- 1.07839 1.08371 1.10281 1.11705 1.14412 Alpha virt. eigenvalues -- 1.15775 1.17069 1.18346 1.18911 1.19542 Alpha virt. eigenvalues -- 1.19714 1.21384 1.21598 1.24972 1.25925 Alpha virt. eigenvalues -- 1.28070 1.30734 1.31601 1.33722 1.35214 Alpha virt. eigenvalues -- 1.35561 1.36780 1.36973 1.39552 1.40952 Alpha virt. eigenvalues -- 1.41905 1.42533 1.43900 1.45781 1.46856 Alpha virt. eigenvalues -- 1.48248 1.52039 1.55810 1.58790 1.59034 Alpha virt. eigenvalues -- 1.59854 1.62289 1.65557 1.68826 1.68991 Alpha virt. eigenvalues -- 1.70095 1.70788 1.72173 1.74071 1.76099 Alpha virt. eigenvalues -- 1.78862 1.80838 1.82392 1.83076 1.84903 Alpha virt. eigenvalues -- 1.86423 1.89694 1.92450 1.95410 1.96797 Alpha virt. eigenvalues -- 1.98482 2.00878 2.03195 2.03759 2.07139 Alpha virt. eigenvalues -- 2.13075 2.13353 2.14992 2.15465 2.18017 Alpha virt. eigenvalues -- 2.20145 2.21563 2.24969 2.25638 2.27851 Alpha virt. eigenvalues -- 2.28552 2.29523 2.31976 2.39174 2.39514 Alpha virt. eigenvalues -- 2.41676 2.42667 2.44166 2.49727 2.53989 Alpha virt. eigenvalues -- 2.59430 2.63240 2.64716 2.66020 2.68630 Alpha virt. eigenvalues -- 2.70929 2.71728 2.73195 2.75892 2.76233 Alpha virt. eigenvalues -- 2.78635 2.79624 2.82242 2.87673 2.92691 Alpha virt. eigenvalues -- 2.93107 2.94948 2.97500 2.98426 3.00973 Alpha virt. eigenvalues -- 3.03466 3.04962 3.07167 3.10677 3.11724 Alpha virt. eigenvalues -- 3.12300 3.14933 3.19647 3.20766 3.21207 Alpha virt. eigenvalues -- 3.24948 3.27843 3.29253 3.29517 3.31900 Alpha virt. eigenvalues -- 3.34775 3.37951 3.38592 3.42405 3.44210 Alpha virt. eigenvalues -- 3.45356 3.46121 3.48047 3.50530 3.52842 Alpha virt. eigenvalues -- 3.58647 3.62686 3.63384 3.64248 3.66662 Alpha virt. eigenvalues -- 3.69258 3.70126 3.72297 3.75042 3.77008 Alpha virt. eigenvalues -- 3.78328 3.83008 3.85100 3.86352 3.89861 Alpha virt. eigenvalues -- 3.90331 3.95364 3.96638 3.99116 4.03631 Alpha virt. eigenvalues -- 4.05149 4.15454 4.16487 4.18977 4.21013 Alpha virt. eigenvalues -- 4.48397 4.57430 4.69354 4.86988 4.90514 Alpha virt. eigenvalues -- 5.15638 5.16596 5.27978 5.32284 5.39866 Alpha virt. eigenvalues -- 5.52700 5.53662 5.83056 5.85070 5.95626 Alpha virt. eigenvalues -- 6.82016 6.86435 6.88013 6.89802 6.93855 Alpha virt. eigenvalues -- 6.99947 7.02157 7.05255 7.07294 7.18996 Alpha virt. eigenvalues -- 7.20019 7.26242 7.27366 7.31025 7.49624 Alpha virt. eigenvalues -- 14.93013 23.66602 24.01863 24.21837 24.26111 Alpha virt. eigenvalues -- 24.26680 24.29124 24.38205 50.06841 50.10772 Alpha virt. eigenvalues -- 50.13117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.042956 0.133577 -0.279976 0.088248 -0.033168 0.027154 2 O 0.133577 8.294349 0.758680 -0.359293 -0.048464 -0.038757 3 C -0.279976 0.758680 8.999517 -0.340476 -0.271163 -2.380215 4 C 0.088248 -0.359293 -0.340476 13.756316 -0.347644 -2.248620 5 C -0.033168 -0.048464 -0.271163 -0.347644 11.503963 -1.207594 6 C 0.027154 -0.038757 -2.380215 -2.248620 -1.207594 12.669296 7 C -0.026322 -0.032547 0.953607 -4.025052 -1.874278 -1.191507 8 C 0.120135 -0.274589 -1.133098 -1.325171 -2.235774 0.318698 9 H -0.000599 0.002222 -0.020837 0.043366 -0.022239 0.016957 10 H 0.000330 -0.000478 -0.002904 -0.012380 0.017633 -0.023080 11 B -0.001014 -0.000960 0.012817 0.058122 0.216234 0.096060 12 O 0.000090 0.000015 -0.009686 0.001649 -0.104603 0.231441 13 H -0.000012 -0.000001 0.002058 -0.011836 -0.018095 -0.017053 14 O -0.000035 -0.000007 0.012257 0.039912 0.032210 0.017958 15 H -0.000049 0.000006 -0.003784 0.048708 0.037467 -0.059710 16 H 0.000470 -0.000545 0.007472 0.071296 0.463585 -0.152400 17 H -0.000707 0.002265 -0.009929 0.371328 -0.057892 0.019683 18 H 0.415517 -0.055780 0.013693 0.001430 0.000797 -0.000448 19 H 0.419135 -0.047877 -0.050931 -0.065419 -0.000967 0.003255 20 H 0.417333 -0.049227 -0.052364 0.098652 0.015993 0.005041 7 8 9 10 11 12 1 C -0.026322 0.120135 -0.000599 0.000330 -0.001014 0.000090 2 O -0.032547 -0.274589 0.002222 -0.000478 -0.000960 0.000015 3 C 0.953607 -1.133098 -0.020837 -0.002904 0.012817 -0.009686 4 C -4.025052 -1.325171 0.043366 -0.012380 0.058122 0.001649 5 C -1.874278 -2.235774 -0.022239 0.017633 0.216234 -0.104603 6 C -1.191507 0.318698 0.016957 -0.023080 0.096060 0.231441 7 C 13.702648 -1.157915 -0.068790 0.342758 -0.016109 -0.090994 8 C -1.157915 11.194463 0.395573 0.012355 -0.082310 0.042740 9 H -0.068790 0.395573 0.530886 -0.006570 0.000584 0.000048 10 H 0.342758 0.012355 -0.006570 0.544953 -0.003473 0.003527 11 B -0.016109 -0.082310 0.000584 -0.003473 3.440615 0.254198 12 O -0.090994 0.042740 0.000048 0.003527 0.254198 7.992430 13 H 0.043464 -0.007868 -0.000002 -0.000077 0.007524 0.262173 14 O -0.026660 -0.018719 0.000035 0.000104 0.234846 -0.023495 15 H -0.049041 0.015329 0.000004 0.000202 0.004238 0.005013 16 H -0.060942 -0.010081 0.000112 -0.000201 0.008272 0.002647 17 H -0.017353 0.039668 -0.000285 0.000103 0.000115 0.000061 18 H 0.000744 -0.005119 -0.000214 -0.000002 -0.000018 0.000000 19 H 0.012627 0.100340 -0.001021 0.000061 0.000003 0.000000 20 H -0.000687 -0.064540 0.000369 -0.000014 0.000038 -0.000001 13 14 15 16 17 18 1 C -0.000012 -0.000035 -0.000049 0.000470 -0.000707 0.415517 2 O -0.000001 -0.000007 0.000006 -0.000545 0.002265 -0.055780 3 C 0.002058 0.012257 -0.003784 0.007472 -0.009929 0.013693 4 C -0.011836 0.039912 0.048708 0.071296 0.371328 0.001430 5 C -0.018095 0.032210 0.037467 0.463585 -0.057892 0.000797 6 C -0.017053 0.017958 -0.059710 -0.152400 0.019683 -0.000448 7 C 0.043464 -0.026660 -0.049041 -0.060942 -0.017353 0.000744 8 C -0.007868 -0.018719 0.015329 -0.010081 0.039668 -0.005119 9 H -0.000002 0.000035 0.000004 0.000112 -0.000285 -0.000214 10 H -0.000077 0.000104 0.000202 -0.000201 0.000103 -0.000002 11 B 0.007524 0.234846 0.004238 0.008272 0.000115 -0.000018 12 O 0.262173 -0.023495 0.005013 0.002647 0.000061 0.000000 13 H 0.457903 -0.005986 0.000641 -0.000336 0.000000 0.000000 14 O -0.005986 8.050145 0.282615 -0.002209 -0.000004 0.000000 15 H 0.000641 0.282615 0.441207 0.005725 -0.000038 0.000000 16 H -0.000336 -0.002209 0.005725 0.549266 -0.006783 -0.000002 17 H 0.000000 -0.000004 -0.000038 -0.006783 0.529391 -0.000240 18 H 0.000000 0.000000 0.000000 -0.000002 -0.000240 0.521933 19 H 0.000000 0.000000 0.000000 -0.000012 0.000278 -0.026364 20 H 0.000000 0.000000 0.000000 0.000062 -0.000759 -0.025995 19 20 1 C 0.419135 0.417333 2 O -0.047877 -0.049227 3 C -0.050931 -0.052364 4 C -0.065419 0.098652 5 C -0.000967 0.015993 6 C 0.003255 0.005041 7 C 0.012627 -0.000687 8 C 0.100340 -0.064540 9 H -0.001021 0.000369 10 H 0.000061 -0.000014 11 B 0.000003 0.000038 12 O 0.000000 -0.000001 13 H 0.000000 0.000000 14 O 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000012 0.000062 17 H 0.000278 -0.000759 18 H -0.026364 -0.025995 19 H 0.543895 -0.038857 20 H -0.038857 0.541652 Mulliken charges: 1 1 C -0.323061 2 O -0.282588 3 C -0.204737 4 C 0.156865 5 C -0.066002 6 C -0.086157 7 C -0.417650 8 C 0.075883 9 H 0.130400 10 H 0.127152 11 B 0.770219 12 O -0.567252 13 H 0.287503 14 O -0.592968 15 H 0.271465 16 H 0.124603 17 H 0.131099 18 H 0.160068 19 H 0.151853 20 H 0.153304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.142165 2 O -0.282588 3 C -0.204737 4 C 0.287964 5 C 0.058601 6 C -0.086157 7 C -0.290498 8 C 0.206283 11 B 0.770219 12 O -0.279749 14 O -0.321502 Electronic spatial extent (au): = 2217.2752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3144 Y= 0.2940 Z= 0.5250 Tot= 1.4456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.0501 YY= -60.9122 ZZ= -67.5588 XY= 2.3222 XZ= -3.5752 YZ= 4.7082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7902 YY= 2.9282 ZZ= -3.7184 XY= 2.3222 XZ= -3.5752 YZ= 4.7082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.1412 YYY= 11.2122 ZZZ= 1.5743 XYY= -1.8160 XXY= -14.9953 XXZ= 29.9048 XZZ= -0.6897 YZZ= 1.2806 YYZ= -5.2160 XYZ= 4.1954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2081.1729 YYYY= -341.4963 ZZZZ= -218.0944 XXXY= -42.6838 XXXZ= 40.0292 YYYX= 26.6912 YYYZ= 6.1864 ZZZX= 9.7207 ZZZY= -2.5819 XXYY= -454.6728 XXZZ= -420.4042 YYZZ= -94.6400 XXYZ= 21.2673 YYXZ= -9.3609 ZZXY= 2.9677 N-N= 5.649372805386D+02 E-N=-2.352231683773D+03 KE= 5.210323475718D+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 -0.000861993 -0.000027587 -0.014215356 2 8 -0.003716237 -0.000739975 0.000425358 3 6 -0.029098050 0.001115222 -0.004064810 4 6 -0.034290087 -0.064429059 -0.020180492 5 6 0.019964564 -0.052434470 0.015775388 6 6 0.064794367 0.019432575 0.038819404 7 6 0.019750428 0.052447729 0.006659218 8 6 -0.032515738 0.064595850 -0.023505453 9 1 0.003006937 -0.010855434 0.001016416 10 1 -0.007400587 -0.009657167 -0.003482709 11 5 0.068501052 -0.078309343 -0.004651911 12 8 -0.095861441 0.009433654 0.042698152 13 1 0.020118203 -0.008585435 0.015335673 14 8 0.027028191 0.067147539 -0.063741282 15 1 -0.021734988 -0.008673714 0.004186189 16 1 -0.006189896 0.008471067 -0.003700574 17 1 0.003751010 0.010821490 0.000000771 18 1 0.015694465 0.000761714 0.007414711 19 1 -0.005014506 -0.012823526 0.002657271 20 1 -0.005925694 0.012308870 0.002554037 ------------------------------------------------------------------- Cartesian Forces: Max 0.095861441 RMS 0.031365311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093741354 RMS 0.020688560 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00335 0.00492 0.00513 0.01424 0.01495 Eigenvalues --- 0.02071 0.02100 0.02694 0.02803 0.02820 Eigenvalues --- 0.02829 0.02849 0.02865 0.02869 0.02871 Eigenvalues --- 0.10299 0.10560 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21973 0.22937 0.23325 0.23846 Eigenvalues --- 0.23934 0.24757 0.24882 0.25000 0.25818 Eigenvalues --- 0.29354 0.29503 0.31946 0.31958 0.32058 Eigenvalues --- 0.33246 0.33284 0.33293 0.33322 0.43240 Eigenvalues --- 0.49860 0.50319 0.50720 0.55831 0.56379 Eigenvalues --- 0.56832 0.57010 0.59577 0.59834 RFO step: Lambda=-8.54958617D-02 EMin= 3.35208206D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.05027049 RMS(Int)= 0.00210370 Iteration 2 RMS(Cart)= 0.00276472 RMS(Int)= 0.00077085 Iteration 3 RMS(Cart)= 0.00001003 RMS(Int)= 0.00077081 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67375 0.00159 0.00000 0.00221 0.00221 2.67596 R2 2.10737 -0.01724 0.00000 -0.03054 -0.03054 2.07684 R3 2.10943 -0.01378 0.00000 -0.02448 -0.02448 2.08496 R4 2.10920 -0.01365 0.00000 -0.02425 -0.02425 2.08496 R5 2.59146 0.00031 0.00000 0.00037 0.00037 2.59183 R6 2.54635 0.04649 0.00000 0.05139 0.05137 2.59772 R7 2.54587 0.04607 0.00000 0.05090 0.05088 2.59676 R8 2.53467 0.05054 0.00000 0.05551 0.05551 2.59018 R9 2.08555 -0.01116 0.00000 -0.01919 -0.01919 2.06636 R10 2.53375 0.06111 0.00000 0.06777 0.06779 2.60154 R11 2.08490 -0.01093 0.00000 -0.01877 -0.01877 2.06612 R12 2.53345 0.06324 0.00000 0.07009 0.07011 2.60356 R13 2.97174 -0.00474 0.00000 -0.00993 -0.00993 2.96181 R14 2.53602 0.05030 0.00000 0.05541 0.05542 2.59144 R15 2.08622 -0.01245 0.00000 -0.02142 -0.02142 2.06480 R16 2.08539 -0.01100 0.00000 -0.01892 -0.01892 2.06648 R17 2.89270 -0.09374 0.00000 -0.17790 -0.17790 2.71480 R18 2.88967 -0.08215 0.00000 -0.15529 -0.15529 2.73438 R19 1.77772 0.02666 0.00000 0.02805 0.02805 1.80576 R20 1.77977 0.02248 0.00000 0.02374 0.02374 1.80350 A1 1.88704 -0.00418 0.00000 -0.01234 -0.01232 1.87472 A2 1.92144 0.00318 0.00000 0.00934 0.00933 1.93078 A3 1.91950 0.00331 0.00000 0.00977 0.00977 1.92927 A4 1.90570 0.00031 0.00000 0.00075 0.00077 1.90647 A5 1.90388 0.00044 0.00000 0.00127 0.00129 1.90517 A6 1.92572 -0.00313 0.00000 -0.00897 -0.00900 1.91672 A7 1.98483 -0.00297 0.00000 -0.00637 -0.00637 1.97846 A8 2.11632 -0.00742 0.00000 -0.01407 -0.01413 2.10219 A9 2.12000 -0.00700 0.00000 -0.01315 -0.01321 2.10679 A10 2.03895 0.01484 0.00000 0.02989 0.02980 2.06875 A11 2.12809 -0.00697 0.00000 -0.01772 -0.01776 2.11033 A12 2.07830 0.00095 0.00000 0.00146 0.00147 2.07977 A13 2.07673 0.00602 0.00000 0.01632 0.01633 2.09307 A14 2.09249 0.00296 0.00000 0.00880 0.00880 2.10129 A15 2.09237 -0.00365 0.00000 -0.01074 -0.01075 2.08161 A16 2.09826 0.00071 0.00000 0.00203 0.00201 2.10028 A17 2.08304 -0.00630 0.00000 -0.01009 -0.01009 2.07294 A18 2.09477 -0.00242 0.00000 -0.00654 -0.00659 2.08818 A19 2.10128 0.00891 0.00000 0.01784 0.01780 2.11909 A20 2.09329 0.00338 0.00000 0.00990 0.00991 2.10320 A21 2.09247 0.00071 0.00000 0.00210 0.00209 2.09456 A22 2.09730 -0.00409 0.00000 -0.01195 -0.01195 2.08535 A23 2.12687 -0.00767 0.00000 -0.01929 -0.01931 2.10755 A24 2.07919 0.00115 0.00000 0.00177 0.00178 2.08097 A25 2.07709 0.00653 0.00000 0.01754 0.01755 2.09465 A26 2.07533 0.00556 0.00000 0.02908 0.02555 2.10088 A27 2.03105 0.01666 0.00000 0.05376 0.05042 2.08147 A28 2.04444 -0.01156 0.00000 -0.00885 -0.01305 2.03139 A29 1.87669 0.00014 0.00000 0.00042 0.00042 1.87711 A30 1.86070 0.00195 0.00000 0.00572 0.00572 1.86642 D1 3.10603 0.00030 0.00000 0.00185 0.00185 3.10788 D2 -1.09666 0.00001 0.00000 0.00075 0.00071 -1.09595 D3 1.02886 0.00035 0.00000 0.00206 0.00210 1.03096 D4 -1.67877 0.00233 0.00000 0.01238 0.01221 -1.66656 D5 1.60194 -0.00247 0.00000 -0.01336 -0.01319 1.58876 D6 -3.09821 -0.00028 0.00000 -0.00245 -0.00251 -3.10073 D7 0.05594 -0.00120 0.00000 -0.00807 -0.00808 0.04786 D8 -0.08956 0.00272 0.00000 0.01903 0.01914 -0.07041 D9 3.06460 0.00180 0.00000 0.01341 0.01357 3.07817 D10 3.09704 0.00062 0.00000 0.00509 0.00517 3.10221 D11 -0.05380 0.00134 0.00000 0.00893 0.00894 -0.04486 D12 0.08868 -0.00236 0.00000 -0.01637 -0.01647 0.07220 D13 -3.06216 -0.00163 0.00000 -0.01253 -0.01271 -3.07487 D14 0.03928 -0.00204 0.00000 -0.01155 -0.01142 0.02786 D15 -3.11452 -0.00069 0.00000 -0.00387 -0.00383 -3.11835 D16 -3.11486 -0.00115 0.00000 -0.00603 -0.00591 -3.12078 D17 0.01452 0.00020 0.00000 0.00164 0.00168 0.01620 D18 0.01580 -0.00040 0.00000 -0.00188 -0.00177 0.01403 D19 3.06061 0.00231 0.00000 0.01344 0.01335 3.07396 D20 -3.11354 -0.00171 0.00000 -0.00949 -0.00935 -3.12290 D21 -0.06873 0.00099 0.00000 0.00583 0.00577 -0.06296 D22 -0.01659 0.00078 0.00000 0.00450 0.00444 -0.01215 D23 3.10822 0.00134 0.00000 0.00787 0.00779 3.11600 D24 -3.06103 -0.00129 0.00000 -0.00949 -0.00955 -3.07058 D25 0.06377 -0.00073 0.00000 -0.00612 -0.00620 0.05757 D26 1.81874 0.00818 0.00000 0.06827 0.06961 1.88835 D27 -0.77825 -0.00830 0.00000 -0.06798 -0.06934 -0.84760 D28 -1.42066 0.01005 0.00000 0.08217 0.08353 -1.33712 D29 2.26554 -0.00642 0.00000 -0.05408 -0.05542 2.21012 D30 -0.03764 0.00124 0.00000 0.00614 0.00599 -0.03165 D31 3.11319 0.00054 0.00000 0.00238 0.00228 3.11547 D32 3.12079 0.00063 0.00000 0.00262 0.00253 3.12332 D33 -0.01156 -0.00006 0.00000 -0.00113 -0.00119 -0.01275 D34 -2.76010 -0.01405 0.00000 -0.08945 -0.08828 -2.84838 D35 -0.16721 0.01125 0.00000 0.06713 0.06596 -0.10125 D36 0.22324 0.00419 0.00000 0.02090 0.02062 0.24386 D37 -2.38360 -0.01725 0.00000 -0.12454 -0.12426 -2.50786 Item Value Threshold Converged? Maximum Force 0.093741 0.000450 NO RMS Force 0.020689 0.000300 NO Maximum Displacement 0.174915 0.001800 NO RMS Displacement 0.049446 0.001200 NO Predicted change in Energy=-4.536674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013340 0.011938 -0.003700 2 8 0 -0.022275 0.007602 1.412323 3 6 0 1.233379 -0.002612 1.963998 4 6 0 1.817546 -1.187439 2.344268 5 6 0 3.051850 -1.204644 2.940015 6 6 0 3.716899 -0.027344 3.198684 7 6 0 3.111389 1.163850 2.863135 8 6 0 1.875312 1.173376 2.269363 9 1 0 1.391390 2.124013 2.028693 10 1 0 3.610516 2.111052 3.081199 11 5 0 5.085234 -0.061580 3.962219 12 8 0 6.312187 0.211567 3.266646 13 1 0 7.029373 -0.108924 3.810742 14 8 0 5.195282 -0.831784 5.182216 15 1 0 4.428449 -1.398437 5.223422 16 1 0 3.500924 -2.163770 3.211707 17 1 0 1.287617 -2.126019 2.160101 18 1 0 -1.059510 -0.015285 -0.339293 19 1 0 0.467411 0.928250 -0.386518 20 1 0 0.514133 -0.876708 -0.390191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416059 0.000000 3 C 2.329454 1.371538 0.000000 4 C 3.209924 2.383608 1.374654 0.000000 5 C 4.420512 3.640553 2.388374 1.370663 0.000000 6 C 4.916451 4.144120 2.773614 2.383985 1.376675 7 C 4.394267 3.641650 2.386630 2.733462 2.370490 8 C 3.175337 2.386291 1.374145 2.362709 2.736603 9 H 3.250346 2.618694 2.133468 3.353641 3.829829 10 H 5.201463 4.517391 3.371423 3.825944 3.365394 11 B 6.459828 5.709063 4.339718 3.816164 2.546791 12 O 7.123715 6.603448 5.247577 4.796853 3.569613 13 H 8.010268 7.449277 6.084022 5.520587 4.216569 14 O 7.398334 6.491499 5.171183 4.426007 3.124226 15 H 7.002960 6.025808 4.772907 3.892410 2.673299 16 H 5.236659 4.512822 3.371816 2.130594 1.093346 17 H 3.308381 2.612915 2.133133 1.093469 2.137690 18 H 1.099015 2.035814 3.250023 4.105228 5.391820 19 H 1.103313 2.079235 2.641616 3.708935 4.721693 20 H 1.103311 2.078171 2.612195 3.045112 4.199741 6 7 8 9 10 6 C 0.000000 7 C 1.377744 0.000000 8 C 2.386799 1.371329 0.000000 9 H 3.377160 2.139299 1.093532 0.000000 10 H 2.144261 1.092644 2.132897 2.456106 0.000000 11 B 1.567322 2.570161 3.833337 4.707422 2.769714 12 O 2.607148 3.363744 4.648173 5.422566 3.307788 13 H 3.369534 4.227117 5.530325 6.320487 4.141148 14 O 2.601373 3.701797 4.850524 5.757694 3.947916 15 H 2.546716 3.724368 4.675382 5.642488 4.192212 16 H 2.147354 3.368426 3.829774 4.922878 4.278217 17 H 3.374093 3.826701 3.353108 4.253329 4.919050 18 H 5.944031 5.389091 4.102582 4.023787 6.166865 19 H 4.932140 4.195995 3.015954 2.849005 4.827338 20 H 4.884583 4.636135 3.623380 3.952835 5.528549 11 12 13 14 15 11 B 0.000000 12 O 1.436609 0.000000 13 H 1.950606 0.955568 0.000000 14 O 1.446969 2.450606 2.401533 0.000000 15 H 1.951714 3.157460 3.228516 0.954372 0.000000 16 H 2.737245 3.680822 4.126886 2.920264 2.343722 17 H 4.683101 5.651112 6.305637 5.106669 4.447262 18 H 7.500868 8.209518 9.091842 8.383088 7.935654 19 H 6.419935 6.929693 7.858248 7.514072 7.250842 20 H 6.364187 6.940766 7.790102 7.277836 6.863433 16 17 18 19 20 16 H 0.000000 17 H 2.450720 0.000000 18 H 6.166291 4.026310 0.000000 19 H 5.631164 4.060365 1.795544 0.000000 20 H 4.852949 2.943305 1.794712 1.805567 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.814908 -0.186356 0.716093 2 8 0 -3.076320 0.234405 -0.416458 3 6 0 -1.719842 0.106443 -0.259265 4 6 0 -0.962798 1.175924 0.156388 5 6 0 0.399143 1.072425 0.270933 6 6 0 1.038946 -0.100421 -0.061211 7 6 0 0.287025 -1.157622 -0.525020 8 6 0 -1.074984 -1.046011 -0.639108 9 1 0 -1.661361 -1.881610 -1.031217 10 1 0 0.776531 -2.089769 -0.817179 11 5 0 2.603871 -0.170930 -0.010828 12 8 0 3.264351 -0.919665 1.022133 13 1 0 4.175983 -0.634309 1.046814 14 8 0 3.379636 0.873342 -0.644392 15 1 0 2.779957 1.592731 -0.827944 16 1 0 0.972733 1.933265 0.624987 17 1 0 -1.461026 2.117346 0.403713 18 1 0 -4.877894 -0.010331 0.499500 19 1 0 -3.655938 -1.261462 0.906283 20 1 0 -3.525159 0.397833 1.606073 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1921046 0.5255850 0.4955361 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.2357354741 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.77D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 0.028957 0.000557 -0.000243 Ang= 3.32 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.722901917 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0036 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 -0.001061240 0.000016916 -0.007830766 2 8 -0.000923674 -0.000650516 0.000251714 3 6 -0.008458564 0.000256147 0.006186916 4 6 -0.013060940 -0.025837209 -0.010878564 5 6 0.005622810 -0.015365024 0.006073472 6 6 0.021713184 0.013924857 0.016741128 7 6 0.006487534 0.014928819 0.001292108 8 6 -0.011086635 0.025590370 -0.011214302 9 1 0.001513758 -0.005919310 0.000400814 10 1 -0.003092092 -0.004639531 -0.001323879 11 5 0.048026983 -0.047891865 -0.003501770 12 8 -0.053334550 0.004665375 0.029708419 13 1 0.008728763 -0.001284711 0.004503010 14 8 0.006556008 0.033302181 -0.043081711 15 1 -0.009223561 -0.001135095 0.008227570 16 1 -0.002724884 0.003941306 -0.001404925 17 1 0.001862833 0.005914685 -0.000248936 18 1 0.006494473 0.000313544 0.003313846 19 1 -0.001807856 -0.005724383 0.001375065 20 1 -0.002232352 0.005593442 0.001410793 ------------------------------------------------------------------- Cartesian Forces: Max 0.053334550 RMS 0.016039232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054022585 RMS 0.009723367 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.68D-02 DEPred=-4.54D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1185D+00 Trust test= 1.03D+00 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00492 0.00511 0.00986 0.01495 Eigenvalues --- 0.02071 0.02089 0.02689 0.02802 0.02820 Eigenvalues --- 0.02829 0.02849 0.02865 0.02869 0.02871 Eigenvalues --- 0.10215 0.10588 0.15622 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.21966 0.22568 0.23964 0.24040 Eigenvalues --- 0.24381 0.24486 0.24840 0.24955 0.25006 Eigenvalues --- 0.25849 0.29443 0.31951 0.31975 0.32113 Eigenvalues --- 0.33244 0.33266 0.33289 0.33330 0.43236 Eigenvalues --- 0.50182 0.50470 0.50720 0.55827 0.56705 Eigenvalues --- 0.56991 0.59447 0.59729 0.62654 RFO step: Lambda=-1.24456668D-02 EMin= 3.35063762D-03 Quartic linear search produced a step of 0.86285. Iteration 1 RMS(Cart)= 0.07272871 RMS(Int)= 0.03512472 Iteration 2 RMS(Cart)= 0.03809282 RMS(Int)= 0.00645587 Iteration 3 RMS(Cart)= 0.00432017 RMS(Int)= 0.00550584 Iteration 4 RMS(Cart)= 0.00003595 RMS(Int)= 0.00550572 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00550572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67596 0.00175 0.00191 0.00398 0.00589 2.68185 R2 2.07684 -0.00720 -0.02635 0.00693 -0.01942 2.05742 R3 2.08496 -0.00601 -0.02112 0.00416 -0.01696 2.06800 R4 2.08496 -0.00607 -0.02092 0.00352 -0.01740 2.06756 R5 2.59183 0.00016 0.00032 0.00004 0.00036 2.59219 R6 2.59772 0.01377 0.04432 -0.02661 0.01769 2.61541 R7 2.59676 0.01459 0.04391 -0.02345 0.02044 2.61720 R8 2.59018 0.01695 0.04789 -0.02253 0.02536 2.61553 R9 2.06636 -0.00594 -0.01656 -0.00243 -0.01899 2.04737 R10 2.60154 0.02041 0.05849 -0.02801 0.03050 2.63204 R11 2.06612 -0.00493 -0.01620 0.00229 -0.01391 2.05221 R12 2.60356 0.01954 0.06049 -0.03400 0.02652 2.63008 R13 2.96181 -0.00109 -0.00857 0.00850 -0.00006 2.96175 R14 2.59144 0.01641 0.04782 -0.02415 0.02367 2.61511 R15 2.06480 -0.00570 -0.01848 0.00214 -0.01634 2.04846 R16 2.06648 -0.00590 -0.01632 -0.00266 -0.01898 2.04750 R17 2.71480 -0.05402 -0.15350 -0.04578 -0.19928 2.51552 R18 2.73438 -0.04671 -0.13399 -0.03625 -0.17025 2.56413 R19 1.80576 0.00955 0.02420 -0.00950 0.01470 1.82046 R20 1.80350 0.00844 0.02048 -0.00687 0.01361 1.81711 A1 1.87472 -0.00182 -0.01063 0.00454 -0.00607 1.86866 A2 1.93078 0.00104 0.00805 -0.00687 0.00118 1.93196 A3 1.92927 0.00110 0.00843 -0.00686 0.00156 1.93083 A4 1.90647 0.00056 0.00067 0.00530 0.00599 1.91246 A5 1.90517 0.00065 0.00111 0.00559 0.00673 1.91189 A6 1.91672 -0.00152 -0.00777 -0.00126 -0.00906 1.90766 A7 1.97846 -0.00101 -0.00550 0.00329 -0.00221 1.97626 A8 2.10219 -0.00337 -0.01219 0.00199 -0.01060 2.09159 A9 2.10679 -0.00313 -0.01140 0.00218 -0.00963 2.09716 A10 2.06875 0.00677 0.02571 -0.00124 0.02401 2.09276 A11 2.11033 -0.00431 -0.01532 -0.00462 -0.02003 2.09030 A12 2.07977 0.00040 0.00127 -0.00241 -0.00113 2.07864 A13 2.09307 0.00391 0.01409 0.00707 0.02117 2.11424 A14 2.10129 0.00261 0.00759 0.00759 0.01514 2.11643 A15 2.08161 -0.00214 -0.00928 -0.00083 -0.01013 2.07149 A16 2.10028 -0.00046 0.00174 -0.00674 -0.00502 2.09526 A17 2.07294 -0.00349 -0.00871 -0.00466 -0.01351 2.05944 A18 2.08818 -0.00102 -0.00568 0.00298 -0.00287 2.08531 A19 2.11909 0.00462 0.01536 0.00285 0.01807 2.13716 A20 2.10320 0.00232 0.00855 0.00279 0.01133 2.11454 A21 2.09456 -0.00054 0.00180 -0.00781 -0.00601 2.08854 A22 2.08535 -0.00178 -0.01031 0.00505 -0.00527 2.08008 A23 2.10755 -0.00377 -0.01667 0.00150 -0.01522 2.09234 A24 2.08097 0.00024 0.00154 -0.00346 -0.00191 2.07907 A25 2.09465 0.00352 0.01515 0.00198 0.01714 2.11178 A26 2.10088 0.00152 0.02205 0.02409 0.01671 2.11759 A27 2.08147 0.00719 0.04351 0.02460 0.03864 2.12011 A28 2.03139 -0.00313 -0.01126 0.05462 0.01397 2.04536 A29 1.87711 0.00407 0.00036 0.04207 0.04243 1.91954 A30 1.86642 0.00826 0.00493 0.07640 0.08133 1.94775 D1 3.10788 0.00023 0.00159 0.00342 0.00501 3.11289 D2 -1.09595 0.00039 0.00061 0.00868 0.00925 -1.08670 D3 1.03096 -0.00008 0.00181 -0.00219 -0.00034 1.03061 D4 -1.66656 0.00143 0.01054 0.00879 0.01887 -1.64769 D5 1.58876 -0.00175 -0.01138 -0.02161 -0.03253 1.55623 D6 -3.10073 -0.00032 -0.00217 -0.00682 -0.00925 -3.10997 D7 0.04786 -0.00099 -0.00697 -0.01343 -0.02045 0.02741 D8 -0.07041 0.00217 0.01652 0.02314 0.03987 -0.03054 D9 3.07817 0.00150 0.01171 0.01653 0.02867 3.10684 D10 3.10221 0.00064 0.00447 0.01032 0.01497 3.11718 D11 -0.04486 0.00109 0.00771 0.01330 0.02102 -0.02384 D12 0.07220 -0.00184 -0.01422 -0.01971 -0.03425 0.03796 D13 -3.07487 -0.00140 -0.01097 -0.01673 -0.02820 -3.10307 D14 0.02786 -0.00139 -0.00985 -0.01274 -0.02229 0.00558 D15 -3.11835 -0.00056 -0.00330 -0.00842 -0.01159 -3.12994 D16 -3.12078 -0.00073 -0.00510 -0.00611 -0.01094 -3.13172 D17 0.01620 0.00010 0.00145 -0.00180 -0.00025 0.01595 D18 0.01403 -0.00017 -0.00152 -0.00115 -0.00235 0.01168 D19 3.07396 0.00159 0.01152 0.01490 0.02617 3.10014 D20 -3.12290 -0.00101 -0.00807 -0.00553 -0.01318 -3.13607 D21 -0.06296 0.00076 0.00498 0.01053 0.01534 -0.04762 D22 -0.01215 0.00048 0.00383 0.00432 0.00799 -0.00416 D23 3.11600 0.00087 0.00672 0.00738 0.01384 3.12984 D24 -3.07058 -0.00103 -0.00824 -0.01203 -0.02036 -3.09094 D25 0.05757 -0.00064 -0.00535 -0.00897 -0.01451 0.04307 D26 1.88835 0.00779 0.06006 0.20304 0.26459 2.15294 D27 -0.84760 -0.00707 -0.05983 -0.09739 -0.15884 -1.00644 D28 -1.33712 0.00920 0.07208 0.21917 0.29286 -1.04426 D29 2.21012 -0.00566 -0.04782 -0.08125 -0.13057 2.07955 D30 -0.03165 0.00078 0.00517 0.00631 0.01109 -0.02056 D31 3.11547 0.00034 0.00197 0.00332 0.00498 3.12046 D32 3.12332 0.00038 0.00218 0.00336 0.00527 3.12859 D33 -0.01275 -0.00005 -0.00102 0.00037 -0.00084 -0.01359 D34 -2.84838 -0.00955 -0.07617 -0.17755 -0.25011 -3.09849 D35 -0.10125 0.00718 0.05691 0.10811 0.16141 0.06015 D36 0.24386 0.00083 0.01779 -0.14909 -0.13138 0.11248 D37 -2.50786 -0.01439 -0.10722 -0.43119 -0.53832 -3.04619 Item Value Threshold Converged? Maximum Force 0.054023 0.000450 NO RMS Force 0.009723 0.000300 NO Maximum Displacement 0.418240 0.001800 NO RMS Displacement 0.104007 0.001200 NO Predicted change in Energy=-2.916680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024488 0.050466 0.007325 2 8 0 -0.034986 0.026076 1.426252 3 6 0 1.220914 -0.021376 1.975888 4 6 0 1.778339 -1.241809 2.315470 5 6 0 3.030060 -1.285422 2.904513 6 6 0 3.744322 -0.119860 3.171394 7 6 0 3.155785 1.097233 2.840710 8 6 0 1.901042 1.151264 2.259537 9 1 0 1.437048 2.100860 2.020952 10 1 0 3.683090 2.021670 3.046661 11 5 0 5.133729 -0.214281 3.890440 12 8 0 6.233762 0.294928 3.340345 13 1 0 6.996417 0.112399 3.899881 14 8 0 5.263114 -0.799601 5.107724 15 1 0 4.442216 -1.212563 5.390944 16 1 0 3.455497 -2.253025 3.153731 17 1 0 1.220633 -2.149223 2.117054 18 1 0 -1.062893 0.057593 -0.319809 19 1 0 0.481914 0.948250 -0.360259 20 1 0 0.478251 -0.836478 -0.389724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419175 0.000000 3 C 2.330543 1.371727 0.000000 4 C 3.201201 2.384614 1.384014 0.000000 5 C 4.416850 3.646888 2.394403 1.384081 0.000000 6 C 4.923848 4.165332 2.794015 2.420014 1.392814 7 C 4.386106 3.650902 2.396441 2.764842 2.386823 8 C 3.160993 2.389271 1.384960 2.396869 2.761904 9 H 3.224111 2.612524 2.133689 3.372930 3.845163 10 H 5.183564 4.520200 3.373855 3.848767 3.373946 11 B 6.461879 5.731109 4.360372 3.846426 2.558284 12 O 7.094680 6.559972 5.204847 4.823145 3.598772 13 H 8.028009 7.454322 6.089012 5.618948 4.321648 14 O 7.395635 6.504217 5.172370 4.487303 3.174380 15 H 7.108449 6.107237 4.843379 4.068862 2.860390 16 H 5.226494 4.512422 3.370598 2.130282 1.085984 17 H 3.292402 2.604939 2.132524 1.083423 2.154129 18 H 1.088739 2.026404 3.239172 4.087265 5.380726 19 H 1.094338 2.075864 2.635124 3.692777 4.705431 20 H 1.094104 2.074893 2.609993 3.028629 4.191096 6 7 8 9 10 6 C 0.000000 7 C 1.391778 0.000000 8 C 2.417628 1.383857 0.000000 9 H 3.402739 2.152516 1.083488 0.000000 10 H 2.146034 1.083997 2.133744 2.470436 0.000000 11 B 1.567289 2.595047 3.869732 4.745557 2.795674 12 O 2.529408 3.219826 4.546859 5.292510 3.094159 13 H 3.340772 4.103925 5.452780 6.196042 3.918091 14 O 2.553066 3.630175 4.818877 5.707856 3.834583 15 H 2.570497 3.673386 4.674501 5.600594 4.065981 16 H 2.152701 3.378171 3.847739 4.930886 4.282088 17 H 3.405724 3.848112 3.372902 4.256674 4.931958 18 H 5.943846 5.372799 4.078486 3.987957 6.141259 19 H 4.925114 4.173486 2.986381 2.812642 4.796547 20 H 4.884908 4.619971 3.604724 3.919005 5.499885 11 12 13 14 15 11 B 0.000000 12 O 1.331154 0.000000 13 H 1.891141 0.963348 0.000000 14 O 1.356879 2.294292 2.301079 0.000000 15 H 1.930355 3.112414 3.240792 0.961575 0.000000 16 H 2.741474 3.774340 4.323202 3.032822 2.657310 17 H 4.711817 5.709797 6.453920 5.206462 4.687674 18 H 7.496548 8.166654 9.097321 8.379216 8.033195 19 H 6.407754 6.870594 7.828550 7.470857 7.309545 20 H 6.354558 6.951216 7.860506 7.288224 7.019301 16 17 18 19 20 16 H 0.000000 17 H 2.465785 0.000000 18 H 6.149820 4.002852 0.000000 19 H 5.607003 4.034491 1.783629 0.000000 20 H 4.840111 2.925469 1.783081 1.784974 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.815725 -0.229635 0.684749 2 8 0 -3.079399 0.191939 -0.452861 3 6 0 -1.721231 0.106949 -0.280256 4 6 0 -1.010516 1.215425 0.145958 5 6 0 0.364580 1.138804 0.283513 6 6 0 1.055610 -0.035416 -0.005650 7 6 0 0.323271 -1.131283 -0.452643 8 6 0 -1.050767 -1.061505 -0.601671 9 1 0 -1.616052 -1.910009 -0.968331 10 1 0 0.835026 -2.055357 -0.696042 11 5 0 2.618373 -0.059301 0.110948 12 8 0 3.240540 -0.936030 0.895947 13 1 0 4.191089 -0.781088 0.873837 14 8 0 3.394885 0.797996 -0.598412 15 1 0 2.865432 1.447461 -1.070112 16 1 0 0.903530 2.015769 0.629671 17 1 0 -1.544984 2.132563 0.362772 18 1 0 -4.870377 -0.093823 0.451048 19 1 0 -3.621215 -1.284367 0.902191 20 1 0 -3.553842 0.374070 1.558833 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093797 0.5279931 0.4942842 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 565.7115241397 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.03D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003433 0.001514 -0.002104 Ang= 0.49 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.743809221 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0032 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 0.000105235 0.000333904 -0.000650745 2 8 -0.001646113 -0.000371969 -0.000816053 3 6 -0.001975093 0.000269384 0.003878101 4 6 -0.001979647 -0.005172893 -0.003215624 5 6 -0.000946461 -0.002325467 0.001331813 6 6 0.003234821 -0.002527859 0.001943309 7 6 0.002308357 0.002929516 -0.000476605 8 6 -0.000899047 0.004633977 -0.002900750 9 1 -0.000309648 -0.000117234 -0.000315407 10 1 0.000167410 0.000190001 -0.000126360 11 5 -0.017757427 -0.000501839 0.001225327 12 8 0.019466458 0.009640506 -0.010304127 13 1 0.002172469 0.002682190 -0.000964139 14 8 -0.003191418 -0.011624098 0.008040902 15 1 0.001097603 0.001823507 0.003215522 16 1 -0.000172611 0.000051431 0.000338135 17 1 -0.000204661 0.000176299 -0.000606760 18 1 0.000416888 0.000086030 0.000602138 19 1 0.000062467 -0.000505595 -0.000113691 20 1 0.000050418 0.000330209 -0.000084985 ------------------------------------------------------------------- Cartesian Forces: Max 0.019466458 RMS 0.004604809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027249885 RMS 0.003717202 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.09D-02 DEPred=-2.92D-02 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 8.32D-01 DXNew= 8.4853D-01 2.4963D+00 Trust test= 7.17D-01 RLast= 8.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00475 0.00492 0.00734 0.01495 Eigenvalues --- 0.02069 0.02071 0.02668 0.02795 0.02820 Eigenvalues --- 0.02828 0.02848 0.02865 0.02869 0.02872 Eigenvalues --- 0.10225 0.10601 0.14773 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16058 0.21979 0.22599 0.23991 0.24779 Eigenvalues --- 0.24952 0.24974 0.25001 0.25099 0.25794 Eigenvalues --- 0.28949 0.31903 0.31952 0.32052 0.32751 Eigenvalues --- 0.33247 0.33289 0.33325 0.33438 0.43233 Eigenvalues --- 0.50319 0.50524 0.50728 0.55812 0.56705 Eigenvalues --- 0.56964 0.59313 0.59645 0.60072 RFO step: Lambda=-6.63045128D-03 EMin= 3.32219415D-03 Quartic linear search produced a step of -0.07706. Iteration 1 RMS(Cart)= 0.07731928 RMS(Int)= 0.01330434 Iteration 2 RMS(Cart)= 0.01646228 RMS(Int)= 0.00047853 Iteration 3 RMS(Cart)= 0.00041165 RMS(Int)= 0.00038486 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00038486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68185 0.00025 -0.00045 0.00012 -0.00033 2.68152 R2 2.05742 -0.00058 0.00150 -0.00009 0.00140 2.05882 R3 2.06800 -0.00034 0.00131 0.00031 0.00162 2.06962 R4 2.06756 -0.00022 0.00134 0.00066 0.00200 2.06956 R5 2.59219 0.00135 -0.00003 0.00226 0.00223 2.59442 R6 2.61541 0.00354 -0.00136 0.00310 0.00173 2.61714 R7 2.61720 0.00370 -0.00157 0.00315 0.00157 2.61876 R8 2.61553 0.00406 -0.00195 0.00329 0.00133 2.61686 R9 2.04737 0.00007 0.00146 0.00147 0.00293 2.05031 R10 2.63204 0.00532 -0.00235 0.00457 0.00223 2.63426 R11 2.05221 -0.00004 0.00107 0.00093 0.00200 2.05421 R12 2.63008 0.00425 -0.00204 0.00305 0.00101 2.63109 R13 2.96175 0.00202 0.00000 0.00672 0.00672 2.96847 R14 2.61511 0.00350 -0.00182 0.00243 0.00061 2.61572 R15 2.04846 0.00022 0.00126 0.00175 0.00301 2.05147 R16 2.04750 0.00010 0.00146 0.00154 0.00301 2.05050 R17 2.51552 0.02725 0.01536 0.09150 0.10685 2.62237 R18 2.56413 0.01413 0.01312 0.05146 0.06457 2.62870 R19 1.82046 0.00065 -0.00113 -0.00067 -0.00180 1.81866 R20 1.81711 -0.00077 -0.00105 -0.00254 -0.00359 1.81352 A1 1.86866 -0.00071 0.00047 -0.00362 -0.00316 1.86550 A2 1.93196 0.00038 -0.00009 0.00204 0.00195 1.93391 A3 1.93083 0.00029 -0.00012 0.00161 0.00149 1.93231 A4 1.91246 0.00017 -0.00046 0.00063 0.00017 1.91263 A5 1.91189 0.00025 -0.00052 0.00110 0.00058 1.91248 A6 1.90766 -0.00038 0.00070 -0.00176 -0.00106 1.90660 A7 1.97626 -0.00063 0.00017 -0.00201 -0.00184 1.97442 A8 2.09159 -0.00058 0.00082 -0.00060 0.00010 2.09168 A9 2.09716 -0.00092 0.00074 -0.00179 -0.00117 2.09598 A10 2.09276 0.00156 -0.00185 0.00445 0.00242 2.09518 A11 2.09030 -0.00125 0.00154 -0.00367 -0.00217 2.08813 A12 2.07864 0.00013 0.00009 -0.00040 -0.00030 2.07834 A13 2.11424 0.00112 -0.00163 0.00403 0.00241 2.11665 A14 2.11643 0.00055 -0.00117 0.00179 0.00060 2.11703 A15 2.07149 -0.00027 0.00078 -0.00090 -0.00011 2.07137 A16 2.09526 -0.00027 0.00039 -0.00091 -0.00052 2.09474 A17 2.05944 -0.00057 0.00104 -0.00049 0.00050 2.05993 A18 2.08531 0.00321 0.00022 0.01126 0.01144 2.09675 A19 2.13716 -0.00261 -0.00139 -0.00975 -0.01118 2.12597 A20 2.11454 0.00035 -0.00087 0.00076 -0.00012 2.11441 A21 2.08854 -0.00016 0.00046 -0.00016 0.00031 2.08885 A22 2.08008 -0.00019 0.00041 -0.00058 -0.00017 2.07991 A23 2.09234 -0.00061 0.00117 -0.00192 -0.00077 2.09157 A24 2.07907 -0.00012 0.00015 -0.00094 -0.00078 2.07828 A25 2.11178 0.00073 -0.00132 0.00285 0.00154 2.11332 A26 2.11759 -0.00363 -0.00129 -0.01297 -0.01596 2.10163 A27 2.12011 -0.00110 -0.00298 -0.00574 -0.01043 2.10969 A28 2.04536 0.00474 -0.00108 0.01584 0.01286 2.05821 A29 1.91954 0.00580 -0.00327 0.02840 0.02513 1.94466 A30 1.94775 0.00486 -0.00627 0.02176 0.01549 1.96324 D1 3.11289 0.00015 -0.00039 0.00630 0.00592 3.11881 D2 -1.08670 0.00014 -0.00071 0.00603 0.00531 -1.08139 D3 1.03061 0.00011 0.00003 0.00626 0.00628 1.03690 D4 -1.64769 0.00040 -0.00145 0.01156 0.01012 -1.63757 D5 1.55623 -0.00085 0.00251 -0.02671 -0.02421 1.53201 D6 -3.10997 -0.00007 0.00071 -0.00413 -0.00344 -3.11341 D7 0.02741 -0.00040 0.00158 -0.01322 -0.01164 0.01578 D8 -0.03054 0.00109 -0.00307 0.03383 0.03074 0.00020 D9 3.10684 0.00075 -0.00221 0.02474 0.02255 3.12939 D10 3.11718 0.00030 -0.00115 0.00977 0.00859 3.12577 D11 -0.02384 0.00044 -0.00162 0.01423 0.01261 -0.01123 D12 0.03796 -0.00088 0.00264 -0.02836 -0.02573 0.01223 D13 -3.10307 -0.00074 0.00217 -0.02389 -0.02171 -3.12477 D14 0.00558 -0.00062 0.00172 -0.01712 -0.01539 -0.00981 D15 -3.12994 -0.00051 0.00089 -0.01243 -0.01149 -3.14142 D16 -3.13172 -0.00028 0.00084 -0.00783 -0.00700 -3.13872 D17 0.01595 -0.00017 0.00002 -0.00314 -0.00310 0.01285 D18 0.01168 -0.00009 0.00018 -0.00511 -0.00495 0.00673 D19 3.10014 0.00032 -0.00202 0.01570 0.01382 3.11396 D20 -3.13607 -0.00020 0.00102 -0.00987 -0.00890 3.13821 D21 -0.04762 0.00021 -0.00118 0.01094 0.00988 -0.03774 D22 -0.00416 0.00030 -0.00062 0.01072 0.01010 0.00594 D23 3.12984 0.00045 -0.00107 0.01473 0.01364 -3.13971 D24 -3.09094 -0.00031 0.00157 -0.01145 -0.00975 -3.10069 D25 0.04307 -0.00016 0.00112 -0.00743 -0.00621 0.03685 D26 2.15294 0.00120 -0.02039 0.24728 0.22621 2.37914 D27 -1.00644 0.00154 0.01224 0.05056 0.06351 -0.94293 D28 -1.04426 0.00170 -0.02257 0.26939 0.24612 -0.79814 D29 2.07955 0.00204 0.01006 0.07267 0.08342 2.16297 D30 -0.02056 0.00021 -0.00085 0.00598 0.00514 -0.01541 D31 3.12046 0.00007 -0.00038 0.00143 0.00104 3.12149 D32 3.12859 0.00006 -0.00041 0.00198 0.00162 3.13021 D33 -0.01359 -0.00009 0.00006 -0.00257 -0.00248 -0.01607 D34 -3.09849 -0.00114 0.01927 -0.20632 -0.18760 2.99710 D35 0.06015 -0.00141 -0.01244 -0.01750 -0.02938 0.03077 D36 0.11248 -0.00237 0.01012 -0.16084 -0.15012 -0.03763 D37 -3.04619 -0.00213 0.04148 -0.35003 -0.30915 2.92785 Item Value Threshold Converged? Maximum Force 0.027250 0.000450 NO RMS Force 0.003717 0.000300 NO Maximum Displacement 0.523162 0.001800 NO RMS Displacement 0.087684 0.001200 NO Predicted change in Energy=-4.240581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030461 0.067278 0.017566 2 8 0 -0.043044 0.055888 1.436465 3 6 0 1.212657 -0.020566 1.986237 4 6 0 1.742563 -1.254325 2.325461 5 6 0 2.995716 -1.323991 2.910594 6 6 0 3.744901 -0.174487 3.156711 7 6 0 3.192993 1.054104 2.803862 8 6 0 1.935107 1.136173 2.232071 9 1 0 1.498315 2.095470 1.974469 10 1 0 3.753843 1.966388 2.981871 11 5 0 5.147551 -0.281957 3.855693 12 8 0 6.226306 0.451615 3.382547 13 1 0 6.981233 0.389244 3.976178 14 8 0 5.289251 -0.936305 5.075024 15 1 0 4.452943 -1.258881 5.417820 16 1 0 3.396650 -2.300431 3.170352 17 1 0 1.158643 -2.149027 2.136475 18 1 0 -1.069512 0.105643 -0.307811 19 1 0 0.505025 0.945004 -0.359663 20 1 0 0.443089 -0.839735 -0.372893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419001 0.000000 3 C 2.329962 1.372910 0.000000 4 C 3.196346 2.386496 1.384931 0.000000 5 C 4.411687 3.648450 2.394295 1.384784 0.000000 6 C 4.915897 4.166635 2.793915 2.422062 1.393991 7 C 4.373548 3.652142 2.396905 2.767934 2.388649 8 C 3.148020 2.390207 1.385790 2.400058 2.763638 9 H 3.206273 2.612495 2.135263 3.376978 3.848539 10 H 5.168625 4.522681 3.375930 3.853455 3.377341 11 B 6.454843 5.736644 4.364239 3.857597 2.570884 12 O 7.114629 6.576366 5.225831 4.912394 3.716481 13 H 8.058419 7.476746 6.115903 5.733223 4.467101 14 O 7.408400 6.531227 5.195941 4.498914 3.177320 15 H 7.142993 6.147659 4.879410 4.112039 2.900678 16 H 5.224098 4.515540 3.371904 2.131709 1.087041 17 H 3.288731 2.606860 2.134440 1.084975 2.157494 18 H 1.089481 2.024503 3.238345 4.085511 5.378481 19 H 1.095194 2.077735 2.633688 3.684893 4.695366 20 H 1.095163 2.076595 2.613191 3.023513 4.187086 6 7 8 9 10 6 C 0.000000 7 C 1.392315 0.000000 8 C 2.418293 1.384180 0.000000 9 H 3.405518 2.155057 1.085079 0.000000 10 H 2.148021 1.085589 2.135242 2.473648 0.000000 11 B 1.570845 2.590697 3.868726 4.744270 2.785865 12 O 2.569120 3.146245 4.495175 5.199889 2.927140 13 H 3.385729 4.020837 5.391029 6.081154 3.727207 14 O 2.577849 3.676167 4.860846 5.759887 3.894148 15 H 2.605734 3.710816 4.714316 5.642532 4.101822 16 H 2.154322 3.380636 3.850549 4.935359 4.285891 17 H 3.410047 3.852796 3.377067 4.261148 4.938259 18 H 5.938010 5.361998 4.067030 3.970132 6.127735 19 H 4.910697 4.152705 2.966272 2.785384 4.771153 20 H 4.878793 4.608727 3.593908 3.903721 5.485423 11 12 13 14 15 11 B 0.000000 12 O 1.387698 0.000000 13 H 1.956378 0.962394 0.000000 14 O 1.391050 2.380940 2.413990 0.000000 15 H 1.969036 3.195770 3.344682 0.959674 0.000000 16 H 2.758548 3.952941 4.553344 3.011736 2.692897 17 H 4.727902 5.830716 6.612857 5.212263 4.734132 18 H 7.492454 8.183361 9.124006 8.396096 8.071077 19 H 6.389656 6.854241 7.813428 7.480907 7.336380 20 H 6.350120 7.015448 7.948090 7.292079 7.055988 16 17 18 19 20 16 H 0.000000 17 H 2.469919 0.000000 18 H 6.150887 4.002842 0.000000 19 H 5.599585 4.028765 1.785043 0.000000 20 H 4.838568 2.919450 1.784919 1.785863 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.814151 -0.268402 0.664613 2 8 0 -3.083329 0.175501 -0.467823 3 6 0 -1.723375 0.112616 -0.290481 4 6 0 -1.034710 1.226879 0.159176 5 6 0 0.341209 1.169068 0.304543 6 6 0 1.051369 0.004312 0.017784 7 6 0 0.337107 -1.104057 -0.429305 8 6 0 -1.036480 -1.052508 -0.592268 9 1 0 -1.589818 -1.911103 -0.958366 10 1 0 0.862955 -2.025635 -0.658830 11 5 0 2.615874 -0.019831 0.156686 12 8 0 3.251363 -1.097878 0.756415 13 1 0 4.207170 -1.040743 0.659609 14 8 0 3.405285 0.919733 -0.498347 15 1 0 2.888041 1.521176 -1.038439 16 1 0 0.865981 2.052702 0.658749 17 1 0 -1.586791 2.134425 0.379943 18 1 0 -4.870601 -0.154108 0.424158 19 1 0 -3.598166 -1.320459 0.879035 20 1 0 -3.570505 0.336605 1.544377 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2313297 0.5298178 0.4883266 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.1617969481 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.09D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.023152 0.000392 -0.001489 Ang= -2.66 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.744335668 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0037 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 -0.000342001 0.000262593 -0.001418419 2 8 -0.000308155 -0.000491093 0.000422844 3 6 -0.001091972 0.000218118 0.000238674 4 6 -0.002918357 -0.004731932 -0.001174391 5 6 -0.000964912 -0.002999038 0.001493285 6 6 0.008267312 -0.006384469 -0.000633675 7 6 0.003015459 0.004490365 -0.000803602 8 6 -0.001736654 0.004514792 -0.001296382 9 1 0.000216426 -0.001025982 0.000144644 10 1 0.000008579 -0.001120608 -0.000233858 11 5 0.010372003 0.017806421 0.016169366 12 8 -0.017907258 -0.015706321 0.005259151 13 1 0.000374312 -0.000302113 0.000606107 14 8 0.002888668 0.004997680 -0.018876165 15 1 -0.000587059 -0.001491581 -0.000744235 16 1 -0.000236258 0.000959262 0.000059675 17 1 0.000475865 0.001030983 -0.000208654 18 1 0.000965495 0.000041414 0.000432131 19 1 -0.000260580 -0.000886380 0.000246046 20 1 -0.000230914 0.000817888 0.000317458 ------------------------------------------------------------------- Cartesian Forces: Max 0.018876165 RMS 0.005619923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024102160 RMS 0.003674208 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.26D-04 DEPred=-4.24D-03 R= 1.24D-01 Trust test= 1.24D-01 RLast= 5.47D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00448 0.00499 0.01493 0.01842 Eigenvalues --- 0.02070 0.02191 0.02724 0.02805 0.02820 Eigenvalues --- 0.02830 0.02846 0.02864 0.02868 0.02898 Eigenvalues --- 0.10210 0.10612 0.14272 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16071 0.21978 0.22535 0.23869 0.24357 Eigenvalues --- 0.24798 0.24944 0.24990 0.25016 0.25771 Eigenvalues --- 0.29064 0.31933 0.31953 0.32063 0.33168 Eigenvalues --- 0.33260 0.33289 0.33324 0.43219 0.46005 Eigenvalues --- 0.50315 0.50521 0.50691 0.55739 0.56671 Eigenvalues --- 0.56834 0.58008 0.59630 0.59846 RFO step: Lambda=-4.71432163D-03 EMin= 2.49240654D-03 Quartic linear search produced a step of -0.46590. Iteration 1 RMS(Cart)= 0.06476994 RMS(Int)= 0.01970798 Iteration 2 RMS(Cart)= 0.03909752 RMS(Int)= 0.00267874 Iteration 3 RMS(Cart)= 0.00145902 RMS(Int)= 0.00246652 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00246652 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00246652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68152 0.00043 0.00015 0.00201 0.00217 2.68369 R2 2.05882 -0.00105 -0.00065 -0.00891 -0.00956 2.04926 R3 2.06962 -0.00092 -0.00075 -0.00704 -0.00779 2.06182 R4 2.06956 -0.00089 -0.00093 -0.00662 -0.00756 2.06200 R5 2.59442 0.00015 -0.00104 0.00308 0.00204 2.59646 R6 2.61714 0.00292 -0.00081 0.01619 0.01538 2.63252 R7 2.61876 0.00320 -0.00073 0.01694 0.01621 2.63498 R8 2.61686 0.00295 -0.00062 0.01844 0.01782 2.63468 R9 2.05031 -0.00107 -0.00137 -0.00554 -0.00691 2.04340 R10 2.63426 0.00413 -0.00104 0.02359 0.02255 2.65681 R11 2.05421 -0.00094 -0.00093 -0.00501 -0.00594 2.04827 R12 2.63109 0.00354 -0.00047 0.02073 0.02026 2.65135 R13 2.96847 -0.00363 -0.00313 0.00083 -0.00230 2.96617 R14 2.61572 0.00275 -0.00028 0.01687 0.01659 2.63231 R15 2.05147 -0.00097 -0.00140 -0.00481 -0.00622 2.04525 R16 2.05050 -0.00103 -0.00140 -0.00535 -0.00675 2.04375 R17 2.62237 -0.02410 -0.04978 0.01795 -0.03184 2.59053 R18 2.62870 -0.01861 -0.03008 -0.01512 -0.04521 2.58350 R19 1.81866 0.00069 0.00084 0.00611 0.00695 1.82561 R20 1.81352 0.00075 0.00167 0.00306 0.00473 1.81825 A1 1.86550 -0.00012 0.00147 -0.00700 -0.00552 1.85998 A2 1.93391 0.00010 -0.00091 0.00386 0.00295 1.93686 A3 1.93231 -0.00004 -0.00069 0.00305 0.00236 1.93467 A4 1.91263 0.00010 -0.00008 0.00239 0.00231 1.91494 A5 1.91248 0.00018 -0.00027 0.00336 0.00309 1.91556 A6 1.90660 -0.00022 0.00049 -0.00554 -0.00504 1.90156 A7 1.97442 -0.00024 0.00086 -0.00406 -0.00320 1.97121 A8 2.09168 -0.00078 -0.00004 -0.00644 -0.00658 2.08510 A9 2.09598 -0.00066 0.00055 -0.00741 -0.00696 2.08902 A10 2.09518 0.00145 -0.00113 0.01511 0.01386 2.10904 A11 2.08813 -0.00098 0.00101 -0.01237 -0.01139 2.07674 A12 2.07834 0.00016 0.00014 -0.00033 -0.00019 2.07815 A13 2.11665 0.00082 -0.00112 0.01257 0.01145 2.12809 A14 2.11703 0.00005 -0.00028 0.00623 0.00593 2.12295 A15 2.07137 0.00021 0.00005 -0.00354 -0.00348 2.06790 A16 2.09474 -0.00027 0.00024 -0.00274 -0.00249 2.09226 A17 2.05993 0.00024 -0.00023 -0.00405 -0.00432 2.05561 A18 2.09675 0.00332 -0.00533 0.01841 0.01308 2.10983 A19 2.12597 -0.00356 0.00521 -0.01358 -0.00838 2.11759 A20 2.11441 -0.00019 0.00006 0.00380 0.00384 2.11825 A21 2.08885 -0.00044 -0.00014 -0.00255 -0.00269 2.08616 A22 2.07991 0.00064 0.00008 -0.00123 -0.00114 2.07877 A23 2.09157 -0.00057 0.00036 -0.00863 -0.00829 2.08328 A24 2.07828 0.00004 0.00036 -0.00126 -0.00089 2.07739 A25 2.11332 0.00053 -0.00072 0.00987 0.00916 2.12248 A26 2.10163 -0.00161 0.00743 -0.00654 -0.01212 2.08951 A27 2.10969 0.00450 0.00486 0.02072 0.01236 2.12204 A28 2.05821 -0.00188 -0.00599 0.02385 0.00459 2.06281 A29 1.94466 -0.00065 -0.01171 0.04128 0.02958 1.97424 A30 1.96324 -0.00058 -0.00722 0.04105 0.03383 1.99708 D1 3.11881 0.00011 -0.00276 0.00970 0.00694 3.12575 D2 -1.08139 0.00022 -0.00248 0.01051 0.00803 -1.07335 D3 1.03690 -0.00001 -0.00293 0.00817 0.00524 1.04214 D4 -1.63757 -0.00007 -0.00471 0.01328 0.00844 -1.62913 D5 1.53201 -0.00030 0.01128 -0.03902 -0.02761 1.50440 D6 -3.11341 0.00008 0.00160 -0.00485 -0.00334 -3.11675 D7 0.01578 0.00001 0.00542 -0.01738 -0.01195 0.00382 D8 0.00020 0.00028 -0.01432 0.04706 0.03279 0.03299 D9 3.12939 0.00021 -0.01050 0.03454 0.02418 -3.12962 D10 3.12577 0.00004 -0.00400 0.01337 0.00941 3.13518 D11 -0.01123 0.00001 -0.00588 0.01901 0.01314 0.00191 D12 0.01223 -0.00015 0.01199 -0.03869 -0.02681 -0.01459 D13 -3.12477 -0.00018 0.01011 -0.03305 -0.02308 3.13533 D14 -0.00981 -0.00017 0.00717 -0.02471 -0.01742 -0.02723 D15 -3.14142 -0.00026 0.00535 -0.01927 -0.01382 3.12794 D16 -3.13872 -0.00010 0.00326 -0.01180 -0.00846 3.13601 D17 0.01285 -0.00019 0.00144 -0.00636 -0.00486 0.00800 D18 0.00673 -0.00006 0.00231 -0.00605 -0.00366 0.00307 D19 3.11396 -0.00016 -0.00644 0.01889 0.01250 3.12646 D20 3.13821 0.00004 0.00415 -0.01156 -0.00732 3.13090 D21 -0.03774 -0.00007 -0.00460 0.01338 0.00884 -0.02890 D22 0.00594 0.00019 -0.00471 0.01481 0.01006 0.01600 D23 -3.13971 0.00022 -0.00635 0.02027 0.01382 -3.12589 D24 -3.10069 0.00015 0.00454 -0.01124 -0.00662 -3.10731 D25 0.03685 0.00018 0.00289 -0.00578 -0.00287 0.03399 D26 2.37914 -0.00113 -0.10539 0.11098 0.00648 2.38562 D27 -0.94293 0.00525 -0.02959 0.36238 0.33192 -0.61102 D28 -0.79814 -0.00115 -0.11467 0.13711 0.02332 -0.77482 D29 2.16297 0.00522 -0.03886 0.38851 0.34875 2.51172 D30 -0.01541 -0.00008 -0.00240 0.00748 0.00498 -0.01044 D31 3.12149 -0.00004 -0.00048 0.00169 0.00112 3.12261 D32 3.13021 -0.00010 -0.00076 0.00205 0.00124 3.13145 D33 -0.01607 -0.00007 0.00116 -0.00374 -0.00262 -0.01869 D34 2.99710 0.00349 0.08740 0.02757 0.11382 3.11092 D35 0.03077 -0.00335 0.01369 -0.21636 -0.20152 -0.17074 D36 -0.03763 -0.00181 0.06994 -0.27985 -0.21120 -0.24884 D37 2.92785 0.00442 0.14403 -0.03760 0.10772 3.03557 Item Value Threshold Converged? Maximum Force 0.024102 0.000450 NO RMS Force 0.003674 0.000300 NO Maximum Displacement 0.485994 0.001800 NO RMS Displacement 0.100466 0.001200 NO Predicted change in Energy=-4.791856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001912 0.044158 0.002326 2 8 0 -0.051817 0.068185 1.421393 3 6 0 1.191644 0.002748 2.002222 4 6 0 1.710075 -1.235682 2.373926 5 6 0 2.959831 -1.287738 2.989745 6 6 0 3.720309 -0.126726 3.214124 7 6 0 3.179063 1.099657 2.799939 8 6 0 1.922412 1.173108 2.203476 9 1 0 1.494086 2.118185 1.898485 10 1 0 3.746695 2.009587 2.945516 11 5 0 5.116485 -0.203395 3.927244 12 8 0 6.170570 0.523473 3.437550 13 1 0 6.974970 0.426743 3.963744 14 8 0 5.361507 -1.103316 4.926815 15 1 0 4.573082 -1.516058 5.292626 16 1 0 3.349655 -2.254391 3.287152 17 1 0 1.123420 -2.126116 2.194439 18 1 0 -1.028807 0.083678 -0.343935 19 1 0 0.550012 0.902557 -0.383637 20 1 0 0.472486 -0.871555 -0.354121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420148 0.000000 3 C 2.329351 1.373987 0.000000 4 C 3.192707 2.389907 1.393070 0.000000 5 C 4.412544 3.656266 2.401466 1.394214 0.000000 6 C 4.919326 4.181005 2.807064 2.444740 1.405923 7 C 4.365698 3.660998 2.406116 2.791634 2.404941 8 C 3.134105 2.393761 1.394370 2.424131 2.783921 9 H 3.183554 2.611500 2.139464 3.394278 3.865173 10 H 5.155321 4.529976 3.383118 3.873798 3.390200 11 B 6.454786 5.750165 4.376366 3.883561 2.589568 12 O 7.080258 6.556698 5.207785 4.911410 3.713470 13 H 8.032191 7.481167 6.121617 5.745459 4.473194 14 O 7.371130 6.554729 5.211946 4.457322 3.091003 15 H 7.166040 6.235861 4.956576 4.098076 2.820987 16 H 5.225554 4.521662 3.376793 2.135409 1.083897 17 H 3.283569 2.606480 2.138613 1.081320 2.169745 18 H 1.084422 2.017704 3.231316 4.077861 5.376191 19 H 1.091071 2.077621 2.629387 3.677223 4.688745 20 H 1.091164 2.076164 2.614182 3.017691 4.188261 6 7 8 9 10 6 C 0.000000 7 C 1.403036 0.000000 8 C 2.437911 1.392959 0.000000 9 H 3.424412 2.165449 1.081505 0.000000 10 H 2.153295 1.082299 2.139703 2.486427 0.000000 11 B 1.569627 2.592753 3.881783 4.756825 2.781619 12 O 2.544889 3.112499 4.471220 5.175069 2.885447 13 H 3.385422 4.026930 5.402217 6.096423 3.736836 14 O 2.565263 3.760286 4.942273 5.874164 4.027820 15 H 2.641522 3.872821 4.878577 5.848772 4.315323 16 H 2.160944 3.393540 3.867703 4.948834 4.296029 17 H 3.432368 3.872713 3.394606 4.270723 4.954768 18 H 5.937857 5.349983 4.047944 3.941148 6.110239 19 H 4.904497 4.133512 2.941060 2.752655 4.746321 20 H 4.882160 4.599927 3.581094 3.880263 5.468914 11 12 13 14 15 11 B 0.000000 12 O 1.370851 0.000000 13 H 1.962746 0.966072 0.000000 14 O 1.367127 2.349242 2.423190 0.000000 15 H 1.970441 3.186371 3.362955 0.962178 0.000000 16 H 2.781725 3.961908 4.559514 2.839193 2.462485 17 H 4.758575 5.834327 6.624815 5.145229 4.676655 18 H 7.489325 8.143960 9.095836 8.368146 8.106240 19 H 6.376481 6.807045 7.772144 7.441433 7.365783 20 H 6.351634 6.985058 7.912764 7.200314 7.008282 16 17 18 19 20 16 H 0.000000 17 H 2.483264 0.000000 18 H 6.149983 3.994823 0.000000 19 H 5.592765 4.018474 1.778990 0.000000 20 H 4.842438 2.914240 1.779454 1.776050 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.790346 -0.220666 0.725725 2 8 0 -3.094697 0.172678 -0.448231 3 6 0 -1.729340 0.108000 -0.308736 4 6 0 -1.026292 1.243845 0.086515 5 6 0 0.361927 1.175217 0.195932 6 6 0 1.063031 -0.018116 -0.051112 7 6 0 0.319073 -1.149517 -0.418490 8 6 0 -1.066103 -1.093657 -0.554510 9 1 0 -1.641586 -1.958872 -0.854301 10 1 0 0.828602 -2.086759 -0.601055 11 5 0 2.628013 -0.070411 0.057632 12 8 0 3.230857 -1.132123 0.680993 13 1 0 4.195490 -1.080558 0.669998 14 8 0 3.406838 0.993451 -0.303843 15 1 0 2.948519 1.665726 -0.817434 16 1 0 0.901844 2.067339 0.491635 17 1 0 -1.570761 2.157758 0.280342 18 1 0 -4.847593 -0.115773 0.508473 19 1 0 -3.568359 -1.257656 0.982258 20 1 0 -3.521903 0.418165 1.568620 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1990662 0.5338517 0.4856948 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.9682996487 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.26D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001934 -0.000706 0.001802 Ang= 0.31 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.746629551 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0037 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 -0.000208944 0.000201922 0.001449622 2 8 0.000863102 -0.000522396 0.000851739 3 6 0.003647138 0.000223012 -0.001866882 4 6 0.004884737 0.007362157 0.003272712 5 6 -0.002288133 0.005706255 -0.000139224 6 6 -0.005922329 0.002824507 0.000460007 7 6 -0.003475812 -0.004323373 -0.002819636 8 6 0.003295712 -0.006994958 0.003292300 9 1 -0.000402235 0.001042647 -0.000199177 10 1 0.001101685 0.000721214 0.000442708 11 5 0.007423862 -0.007994924 -0.012008957 12 8 -0.006532915 0.001096299 0.007758470 13 1 -0.003778391 -0.001340194 -0.001631027 14 8 -0.000099380 0.002723017 0.004925712 15 1 0.001331001 0.001091286 -0.002515607 16 1 0.000949215 -0.000824442 0.000330749 17 1 -0.000194442 -0.001036903 -0.000089685 18 1 -0.002070324 0.000095818 -0.001171351 19 1 0.000843649 0.001611832 -0.000198497 20 1 0.000632804 -0.001662776 -0.000143976 ------------------------------------------------------------------- Cartesian Forces: Max 0.012008957 RMS 0.003524289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010260822 RMS 0.002373552 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.29D-03 DEPred=-4.79D-03 R= 4.79D-01 Trust test= 4.79D-01 RLast= 5.97D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00496 0.00530 0.01494 0.02028 Eigenvalues --- 0.02069 0.02645 0.02782 0.02820 0.02829 Eigenvalues --- 0.02844 0.02848 0.02864 0.02868 0.03720 Eigenvalues --- 0.10193 0.10625 0.14749 0.15985 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16055 0.22008 0.22650 0.23847 0.24271 Eigenvalues --- 0.24844 0.24999 0.25002 0.25092 0.25809 Eigenvalues --- 0.29393 0.31891 0.31953 0.32029 0.33067 Eigenvalues --- 0.33247 0.33287 0.33295 0.33701 0.43222 Eigenvalues --- 0.50435 0.50558 0.50699 0.55831 0.56714 Eigenvalues --- 0.57039 0.59078 0.59705 0.61653 RFO step: Lambda=-3.49168706D-03 EMin= 2.66865055D-03 Quartic linear search produced a step of -0.28892. Iteration 1 RMS(Cart)= 0.09561131 RMS(Int)= 0.01498306 Iteration 2 RMS(Cart)= 0.02849341 RMS(Int)= 0.00059047 Iteration 3 RMS(Cart)= 0.00073245 RMS(Int)= 0.00019907 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00019907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68369 0.00003 -0.00063 0.00066 0.00004 2.68373 R2 2.04926 0.00234 0.00276 0.00342 0.00618 2.05544 R3 2.06182 0.00177 0.00225 0.00246 0.00471 2.06653 R4 2.06200 0.00171 0.00218 0.00239 0.00457 2.06657 R5 2.59646 -0.00040 -0.00059 -0.00003 -0.00062 2.59584 R6 2.63252 -0.00471 -0.00444 -0.00290 -0.00733 2.62519 R7 2.63498 -0.00541 -0.00468 -0.00335 -0.00802 2.62695 R8 2.63468 -0.00638 -0.00515 -0.00451 -0.00965 2.62503 R9 2.04340 0.00097 0.00200 0.00056 0.00255 2.04595 R10 2.65681 -0.00806 -0.00651 -0.00539 -0.01191 2.64490 R11 2.04827 0.00117 0.00172 0.00121 0.00293 2.05119 R12 2.65135 -0.00524 -0.00585 -0.00285 -0.00871 2.64264 R13 2.96617 -0.00284 0.00066 -0.01118 -0.01052 2.95565 R14 2.63231 -0.00603 -0.00479 -0.00434 -0.00914 2.62317 R15 2.04525 0.00124 0.00180 0.00141 0.00321 2.04846 R16 2.04375 0.00113 0.00195 0.00092 0.00288 2.04662 R17 2.59053 -0.01026 0.00920 -0.04310 -0.03390 2.55663 R18 2.58350 -0.00052 0.01306 -0.01984 -0.00678 2.57671 R19 1.82561 -0.00390 -0.00201 -0.00365 -0.00566 1.81995 R20 1.81825 -0.00251 -0.00137 -0.00238 -0.00375 1.81450 A1 1.85998 0.00088 0.00160 0.00334 0.00494 1.86492 A2 1.93686 -0.00069 -0.00085 -0.00278 -0.00364 1.93322 A3 1.93467 -0.00065 -0.00068 -0.00298 -0.00366 1.93101 A4 1.91494 -0.00004 -0.00067 0.00061 -0.00005 1.91489 A5 1.91556 -0.00003 -0.00089 0.00094 0.00005 1.91561 A6 1.90156 0.00053 0.00146 0.00094 0.00239 1.90394 A7 1.97121 0.00057 0.00093 0.00090 0.00183 1.97304 A8 2.08510 0.00057 0.00190 -0.00006 0.00178 2.08689 A9 2.08902 0.00088 0.00201 0.00077 0.00273 2.09175 A10 2.10904 -0.00145 -0.00400 -0.00060 -0.00463 2.10441 A11 2.07674 0.00140 0.00329 0.00168 0.00498 2.08173 A12 2.07815 -0.00029 0.00005 -0.00034 -0.00030 2.07785 A13 2.12809 -0.00110 -0.00331 -0.00125 -0.00457 2.12352 A14 2.12295 -0.00085 -0.00171 -0.00219 -0.00390 2.11905 A15 2.06790 0.00096 0.00100 0.00404 0.00504 2.07294 A16 2.09226 -0.00012 0.00072 -0.00186 -0.00114 2.09111 A17 2.05561 0.00100 0.00125 0.00235 0.00361 2.05922 A18 2.10983 -0.00095 -0.00378 0.00441 0.00065 2.11048 A19 2.11759 -0.00004 0.00242 -0.00668 -0.00425 2.11334 A20 2.11825 -0.00036 -0.00111 -0.00105 -0.00216 2.11609 A21 2.08616 -0.00046 0.00078 -0.00364 -0.00286 2.08330 A22 2.07877 0.00082 0.00033 0.00469 0.00502 2.08379 A23 2.08328 0.00028 0.00239 -0.00005 0.00235 2.08563 A24 2.07739 -0.00002 0.00026 -0.00038 -0.00012 2.07726 A25 2.12248 -0.00025 -0.00265 0.00045 -0.00220 2.12028 A26 2.08951 -0.00185 0.00350 -0.00815 -0.00397 2.08554 A27 2.12204 0.00301 -0.00357 0.01534 0.01243 2.13447 A28 2.06281 -0.00049 -0.00133 0.00092 0.00027 2.06307 A29 1.97424 -0.00300 -0.00855 -0.00766 -0.01621 1.95803 A30 1.99708 -0.00255 -0.00977 -0.00559 -0.01536 1.98171 D1 3.12575 0.00007 -0.00201 0.00439 0.00239 3.12813 D2 -1.07335 0.00017 -0.00232 0.00561 0.00328 -1.07007 D3 1.04214 -0.00007 -0.00151 0.00289 0.00139 1.04353 D4 -1.62913 -0.00071 -0.00244 -0.01961 -0.02205 -1.65118 D5 1.50440 0.00012 0.00798 -0.00396 0.00401 1.50841 D6 -3.11675 0.00031 0.00097 0.00781 0.00877 -3.10798 D7 0.00382 0.00055 0.00345 0.01235 0.01579 0.01961 D8 0.03299 -0.00054 -0.00947 -0.00803 -0.01751 0.01548 D9 -3.12962 -0.00030 -0.00699 -0.00349 -0.01049 -3.14011 D10 3.13518 -0.00031 -0.00272 -0.00668 -0.00941 3.12577 D11 0.00191 -0.00043 -0.00380 -0.00956 -0.01336 -0.01145 D12 -0.01459 0.00054 0.00775 0.00919 0.01695 0.00236 D13 3.13533 0.00042 0.00667 0.00632 0.01299 -3.13486 D14 -0.02723 0.00021 0.00503 0.00289 0.00791 -0.01932 D15 3.12794 0.00037 0.00399 0.00428 0.00825 3.13619 D16 3.13601 -0.00005 0.00244 -0.00180 0.00064 3.13665 D17 0.00800 0.00011 0.00140 -0.00041 0.00098 0.00898 D18 0.00307 0.00010 0.00106 0.00101 0.00206 0.00513 D19 3.12646 0.00035 -0.00361 0.00594 0.00230 3.12876 D20 3.13090 -0.00006 0.00211 -0.00034 0.00176 3.13266 D21 -0.02890 0.00019 -0.00256 0.00458 0.00200 -0.02690 D22 0.01600 -0.00013 -0.00291 0.00009 -0.00281 0.01319 D23 -3.12589 -0.00006 -0.00399 0.00128 -0.00269 -3.12858 D24 -3.10731 -0.00037 0.00191 -0.00498 -0.00310 -3.11041 D25 0.03399 -0.00030 0.00083 -0.00378 -0.00298 0.03101 D26 2.38562 0.00422 -0.00187 0.29365 0.29181 2.67743 D27 -0.61102 -0.00126 -0.09590 0.22743 0.13151 -0.47951 D28 -0.77482 0.00448 -0.00674 0.29885 0.29214 -0.48268 D29 2.51172 -0.00100 -0.10076 0.23263 0.13183 2.64356 D30 -0.01044 -0.00016 -0.00144 -0.00510 -0.00654 -0.01698 D31 3.12261 -0.00004 -0.00032 -0.00216 -0.00247 3.12013 D32 3.13145 -0.00023 -0.00036 -0.00629 -0.00666 3.12480 D33 -0.01869 -0.00011 0.00076 -0.00334 -0.00259 -0.02128 D34 3.11092 -0.00201 -0.03288 0.02464 -0.00748 3.10344 D35 -0.17074 0.00358 0.05822 0.08985 0.14731 -0.02343 D36 -0.24884 0.00347 0.06102 0.17538 0.23708 -0.01176 D37 3.03557 -0.00182 -0.03112 0.11090 0.07910 3.11467 Item Value Threshold Converged? Maximum Force 0.010261 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.517542 0.001800 NO RMS Displacement 0.121810 0.001200 NO Predicted change in Energy=-2.785123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013567 0.030990 0.010755 2 8 0 -0.042422 0.102852 1.428809 3 6 0 1.205796 0.023597 1.996794 4 6 0 1.686298 -1.206765 2.427113 5 6 0 2.932493 -1.273667 3.037145 6 6 0 3.723872 -0.131799 3.206826 7 6 0 3.220507 1.089551 2.748004 8 6 0 1.967914 1.175246 2.155927 9 1 0 1.566090 2.122146 1.817008 10 1 0 3.819897 1.986155 2.857017 11 5 0 5.118009 -0.217464 3.910623 12 8 0 6.073193 0.692075 3.609408 13 1 0 6.875324 0.561832 4.126265 14 8 0 5.407720 -1.172695 4.839513 15 1 0 4.675856 -1.767857 5.018754 16 1 0 3.297754 -2.238431 3.374795 17 1 0 1.072668 -2.088096 2.289672 18 1 0 -1.045232 0.088764 -0.328957 19 1 0 0.559845 0.862678 -0.408017 20 1 0 0.431749 -0.912013 -0.318426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420167 0.000000 3 C 2.330505 1.373658 0.000000 4 C 3.203181 2.387505 1.389189 0.000000 5 C 4.420457 3.651255 2.397229 1.389106 0.000000 6 C 4.920348 4.171496 2.798041 2.432121 1.399619 7 C 4.367187 3.655209 2.399924 2.780258 2.398198 8 C 3.136456 2.391690 1.390123 2.413882 2.775632 9 H 3.182892 2.610662 2.136830 3.386491 3.858411 10 H 5.159392 4.528147 3.380109 3.864168 3.383249 11 B 6.450099 5.735159 4.361910 3.867319 2.579730 12 O 7.101830 6.519427 5.170970 4.924252 3.749083 13 H 8.042142 7.439230 6.080123 5.739429 4.483431 14 O 7.359085 6.554691 5.212325 4.435067 3.063572 15 H 7.092714 6.216864 4.937900 3.996108 2.685202 16 H 5.237545 4.519429 3.375195 2.135234 1.085446 17 H 3.296042 2.604758 2.136059 1.082671 2.163553 18 H 1.087692 2.023751 3.237359 4.090913 5.386015 19 H 1.093562 2.077015 2.627628 3.686388 4.697082 20 H 1.093582 2.075481 2.614338 3.032946 4.200521 6 7 8 9 10 6 C 0.000000 7 C 1.398424 0.000000 8 C 2.428198 1.388124 0.000000 9 H 3.415829 2.161042 1.083027 0.000000 10 H 2.148795 1.083998 2.139846 2.485912 0.000000 11 B 1.564060 2.580791 3.865449 4.740582 2.766065 12 O 2.521933 3.006296 4.381709 5.056854 2.705195 13 H 3.355316 3.941545 5.323644 5.996267 3.602128 14 O 2.566023 3.778369 4.954466 5.894882 4.053370 15 H 2.620313 3.929265 4.918392 5.920637 4.415697 16 H 2.155849 3.387373 3.860998 4.943681 4.288106 17 H 3.420110 3.862735 3.386555 4.265327 4.946582 18 H 5.940940 5.354044 4.053905 3.944466 6.117189 19 H 4.905828 4.134134 2.941797 2.747640 4.748746 20 H 4.886125 4.602872 3.583139 3.879811 5.473790 11 12 13 14 15 11 B 0.000000 12 O 1.352911 0.000000 13 H 1.934415 0.963078 0.000000 14 O 1.363539 2.330961 2.381421 0.000000 15 H 1.956316 3.160708 3.325906 0.960193 0.000000 16 H 2.772138 4.043015 4.604909 2.780854 2.196180 17 H 4.742523 5.871652 6.638224 5.111979 4.531380 18 H 7.486878 8.157614 9.099890 8.363310 8.048347 19 H 6.371359 6.823915 7.780457 7.428406 7.301446 20 H 6.350456 7.058815 7.965373 7.171652 6.872438 16 17 18 19 20 16 H 0.000000 17 H 2.480141 0.000000 18 H 6.164019 4.010167 0.000000 19 H 5.605595 4.030830 1.783666 0.000000 20 H 4.859347 2.931915 1.784135 1.781563 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.800344 -0.183992 0.715440 2 8 0 -3.084915 0.134449 -0.469310 3 6 0 -1.722108 0.084014 -0.304542 4 6 0 -1.024932 1.246322 0.000140 5 6 0 0.357572 1.196003 0.125708 6 6 0 1.060578 -0.004756 -0.025599 7 6 0 0.329485 -1.161172 -0.315071 8 6 0 -1.050005 -1.122253 -0.464671 9 1 0 -1.617838 -2.011749 -0.708207 10 1 0 0.850084 -2.105621 -0.424820 11 5 0 2.618954 -0.045192 0.101341 12 8 0 3.226159 -1.190412 0.488819 13 1 0 4.185633 -1.107820 0.499209 14 8 0 3.401313 1.034831 -0.182742 15 1 0 2.903818 1.803118 -0.472921 16 1 0 0.894580 2.110017 0.358933 17 1 0 -1.573325 2.172001 0.120811 18 1 0 -4.858288 -0.100345 0.477046 19 1 0 -3.575268 -1.203030 1.042211 20 1 0 -3.546104 0.513446 1.518475 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2448219 0.5398695 0.4841585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.8800164737 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.23D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003333 0.000475 -0.000617 Ang= 0.39 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.749060175 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0035 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 0.000140692 0.000262034 0.000153849 2 8 0.000402331 -0.000682655 0.000222788 3 6 0.000345444 0.000331486 -0.000238228 4 6 0.001232335 0.000627081 0.001060897 5 6 -0.001083553 0.003598580 -0.000198989 6 6 -0.001668983 -0.001478790 -0.000619407 7 6 -0.000438591 -0.000549745 -0.001794271 8 6 0.001237316 -0.001613362 0.000637090 9 1 -0.000107709 0.000211630 0.000080360 10 1 0.000279847 -0.000240037 0.000489696 11 5 -0.005240719 -0.001184774 -0.000380505 12 8 0.004178205 0.004966842 -0.000521404 13 1 -0.000493335 0.000257096 -0.000304261 14 8 0.001676483 -0.004274351 0.001048404 15 1 0.000311946 0.000842447 0.001163543 16 1 -0.000450986 -0.000812023 -0.000672301 17 1 -0.000164548 -0.000184716 0.000047388 18 1 -0.000044265 0.000054804 -0.000029212 19 1 -0.000013851 0.000118730 -0.000064051 20 1 -0.000098059 -0.000250277 -0.000081388 ------------------------------------------------------------------- Cartesian Forces: Max 0.005240719 RMS 0.001471740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006273254 RMS 0.001095492 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.43D-03 DEPred=-2.79D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 1.4270D+00 1.6282D+00 Trust test= 8.73D-01 RLast= 5.43D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00495 0.00728 0.01494 0.02043 Eigenvalues --- 0.02067 0.02634 0.02771 0.02820 0.02828 Eigenvalues --- 0.02830 0.02849 0.02866 0.02869 0.03451 Eigenvalues --- 0.10230 0.10612 0.14565 0.15971 0.15988 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16035 Eigenvalues --- 0.16110 0.22015 0.22655 0.23830 0.24049 Eigenvalues --- 0.24920 0.24995 0.25053 0.25173 0.25918 Eigenvalues --- 0.29352 0.31951 0.31965 0.32122 0.33196 Eigenvalues --- 0.33267 0.33289 0.33320 0.37626 0.43222 Eigenvalues --- 0.50363 0.50522 0.50685 0.55759 0.56592 Eigenvalues --- 0.56883 0.57914 0.59627 0.59852 RFO step: Lambda=-1.49043016D-03 EMin= 2.46477122D-03 Quartic linear search produced a step of 0.05582. Iteration 1 RMS(Cart)= 0.08617750 RMS(Int)= 0.01103334 Iteration 2 RMS(Cart)= 0.02426518 RMS(Int)= 0.00030193 Iteration 3 RMS(Cart)= 0.00045896 RMS(Int)= 0.00005550 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68373 0.00003 0.00000 0.00002 0.00002 2.68375 R2 2.05544 0.00005 0.00034 0.00047 0.00082 2.05625 R3 2.06653 0.00012 0.00026 0.00066 0.00092 2.06745 R4 2.06657 0.00020 0.00026 0.00095 0.00120 2.06778 R5 2.59584 -0.00047 -0.00003 -0.00073 -0.00076 2.59508 R6 2.62519 -0.00120 -0.00041 -0.00157 -0.00198 2.62320 R7 2.62695 -0.00104 -0.00045 -0.00143 -0.00188 2.62508 R8 2.62503 -0.00188 -0.00054 -0.00327 -0.00381 2.62122 R9 2.04595 0.00024 0.00014 0.00105 0.00119 2.04715 R10 2.64490 -0.00169 -0.00066 -0.00282 -0.00348 2.64141 R11 2.05119 0.00036 0.00016 0.00128 0.00144 2.05264 R12 2.64264 -0.00124 -0.00049 -0.00151 -0.00200 2.64064 R13 2.95565 0.00080 -0.00059 0.00095 0.00036 2.95601 R14 2.62317 -0.00160 -0.00051 -0.00271 -0.00322 2.61996 R15 2.04846 0.00001 0.00018 0.00035 0.00053 2.04899 R16 2.04662 0.00020 0.00016 0.00102 0.00118 2.04781 R17 2.55663 0.00627 -0.00189 0.02217 0.02027 2.57690 R18 2.57671 0.00435 -0.00038 0.01598 0.01560 2.59232 R19 1.81995 -0.00060 -0.00032 -0.00157 -0.00188 1.81807 R20 1.81450 -0.00053 -0.00021 -0.00147 -0.00167 1.81283 A1 1.86492 -0.00005 0.00028 -0.00067 -0.00039 1.86453 A2 1.93322 0.00006 -0.00020 0.00059 0.00038 1.93360 A3 1.93101 0.00007 -0.00020 0.00057 0.00037 1.93137 A4 1.91489 -0.00009 0.00000 -0.00086 -0.00087 1.91402 A5 1.91561 -0.00008 0.00000 -0.00066 -0.00066 1.91495 A6 1.90394 0.00010 0.00013 0.00097 0.00110 1.90505 A7 1.97304 0.00022 0.00010 0.00069 0.00080 1.97384 A8 2.08689 -0.00007 0.00010 -0.00060 -0.00051 2.08638 A9 2.09175 0.00046 0.00015 0.00157 0.00172 2.09347 A10 2.10441 -0.00039 -0.00026 -0.00095 -0.00122 2.10319 A11 2.08173 0.00001 0.00028 -0.00010 0.00017 2.08190 A12 2.07785 -0.00001 -0.00002 -0.00001 -0.00003 2.07782 A13 2.12352 0.00000 -0.00026 0.00016 -0.00010 2.12342 A14 2.11905 0.00053 -0.00022 0.00154 0.00132 2.12038 A15 2.07294 -0.00125 0.00028 -0.00655 -0.00627 2.06666 A16 2.09111 0.00072 -0.00006 0.00494 0.00487 2.09598 A17 2.05922 -0.00043 0.00020 -0.00129 -0.00111 2.05811 A18 2.11048 0.00257 0.00004 0.01259 0.01259 2.12307 A19 2.11334 -0.00214 -0.00024 -0.01109 -0.01135 2.10199 A20 2.11609 0.00015 -0.00012 0.00038 0.00026 2.11635 A21 2.08330 -0.00064 -0.00016 -0.00418 -0.00434 2.07896 A22 2.08379 0.00049 0.00028 0.00380 0.00407 2.08786 A23 2.08563 0.00013 0.00013 0.00043 0.00056 2.08619 A24 2.07726 -0.00002 -0.00001 -0.00019 -0.00019 2.07707 A25 2.12028 -0.00011 -0.00012 -0.00025 -0.00038 2.11990 A26 2.08554 -0.00197 -0.00022 -0.01062 -0.01109 2.07445 A27 2.13447 0.00242 0.00069 0.01223 0.01266 2.14714 A28 2.06307 -0.00045 0.00001 -0.00176 -0.00200 2.06107 A29 1.95803 0.00021 -0.00090 0.00061 -0.00029 1.95774 A30 1.98171 0.00096 -0.00086 0.00364 0.00278 1.98449 D1 3.12813 0.00013 0.00013 0.00918 0.00931 3.13744 D2 -1.07007 0.00001 0.00018 0.00806 0.00824 -1.06183 D3 1.04353 0.00022 0.00008 0.01006 0.01013 1.05366 D4 -1.65118 -0.00024 -0.00123 -0.01143 -0.01266 -1.66384 D5 1.50841 -0.00016 0.00022 -0.01237 -0.01214 1.49627 D6 -3.10798 -0.00004 0.00049 -0.00055 -0.00007 -3.10805 D7 0.01961 0.00008 0.00088 0.00307 0.00395 0.02357 D8 0.01548 -0.00011 -0.00098 0.00043 -0.00056 0.01492 D9 -3.14011 0.00001 -0.00059 0.00404 0.00346 -3.13665 D10 3.12577 -0.00004 -0.00053 -0.00096 -0.00149 3.12428 D11 -0.01145 0.00004 -0.00075 0.00197 0.00123 -0.01022 D12 0.00236 0.00003 0.00095 -0.00191 -0.00097 0.00138 D13 -3.13486 0.00012 0.00073 0.00101 0.00174 -3.13312 D14 -0.01932 0.00018 0.00044 0.00448 0.00494 -0.01438 D15 3.13619 0.00030 0.00046 0.00987 0.01035 -3.13664 D16 3.13665 0.00006 0.00004 0.00077 0.00081 3.13746 D17 0.00898 0.00018 0.00005 0.00616 0.00622 0.01520 D18 0.00513 -0.00017 0.00012 -0.00769 -0.00757 -0.00244 D19 3.12876 0.00000 0.00013 0.00522 0.00543 3.13419 D20 3.13266 -0.00031 0.00010 -0.01322 -0.01316 3.11950 D21 -0.02690 -0.00014 0.00011 -0.00032 -0.00015 -0.02705 D22 0.01319 0.00010 -0.00016 0.00617 0.00599 0.01918 D23 -3.12858 -0.00005 -0.00015 0.00152 0.00135 -3.12723 D24 -3.11041 -0.00012 -0.00017 -0.00701 -0.00711 -3.11751 D25 0.03101 -0.00028 -0.00017 -0.01166 -0.01175 0.01926 D26 2.67743 0.00076 0.01629 0.23106 0.24736 2.92479 D27 -0.47951 0.00069 0.00734 0.21955 0.22688 -0.25263 D28 -0.48268 0.00096 0.01631 0.24447 0.26080 -0.22188 D29 2.64356 0.00088 0.00736 0.23297 0.24032 2.88388 D30 -0.01698 -0.00003 -0.00037 -0.00149 -0.00184 -0.01881 D31 3.12013 -0.00012 -0.00014 -0.00448 -0.00463 3.11551 D32 3.12480 0.00012 -0.00037 0.00316 0.00283 3.12763 D33 -0.02128 0.00004 -0.00014 0.00016 0.00004 -0.02124 D34 3.10344 -0.00011 -0.00042 -0.01533 -0.01563 3.08780 D35 -0.02343 -0.00007 0.00822 -0.00442 0.00370 -0.01974 D36 -0.01176 -0.00101 0.01323 -0.15054 -0.13723 -0.14899 D37 3.11467 -0.00110 0.00442 -0.16199 -0.15764 2.95703 Item Value Threshold Converged? Maximum Force 0.006273 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.321151 0.001800 NO RMS Displacement 0.107825 0.001200 NO Predicted change in Energy=-9.599679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018564 0.022796 0.013547 2 8 0 -0.041325 0.133842 1.429195 3 6 0 1.205690 0.041326 1.996843 4 6 0 1.651746 -1.183937 2.472971 5 6 0 2.895689 -1.263282 3.081518 6 6 0 3.717993 -0.140437 3.211182 7 6 0 3.250620 1.074928 2.704141 8 6 0 2.001462 1.174207 2.110919 9 1 0 1.625933 2.119880 1.738111 10 1 0 3.878397 1.955523 2.782265 11 5 0 5.117244 -0.223751 3.905473 12 8 0 5.978076 0.826283 3.779354 13 1 0 6.788005 0.694084 4.281490 14 8 0 5.508204 -1.290830 4.673790 15 1 0 4.803241 -1.916559 4.852005 16 1 0 3.232642 -2.229928 3.444706 17 1 0 1.013768 -2.053090 2.367597 18 1 0 -1.049248 0.104881 -0.325514 19 1 0 0.579661 0.824667 -0.429256 20 1 0 0.394533 -0.943502 -0.291306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420179 0.000000 3 C 2.330794 1.373256 0.000000 4 C 3.208567 2.385895 1.388140 0.000000 5 C 4.422590 3.648037 2.394706 1.387090 0.000000 6 C 4.920708 4.169314 2.796305 2.429656 1.397776 7 C 4.362778 3.653496 2.397986 2.777104 2.394914 8 C 3.131329 2.391670 1.389131 2.411271 2.771832 9 H 3.174311 2.611422 2.136336 3.384655 3.855231 10 H 5.156310 4.529188 3.380000 3.861327 3.378753 11 B 6.448596 5.733294 4.360434 3.870878 2.587437 12 O 7.126471 6.498917 5.154529 4.946187 3.788716 13 H 8.061969 7.422211 6.066955 5.760110 4.518998 14 O 7.347696 6.584403 5.239495 4.441543 3.059628 15 H 7.100815 6.276113 4.992759 4.016026 2.683310 16 H 5.236215 4.513153 3.370970 2.130164 1.086208 17 H 3.304022 2.603169 2.135620 1.083303 2.162199 18 H 1.088123 2.023796 3.237612 4.097309 5.389088 19 H 1.094050 2.077668 2.625164 3.688736 4.695641 20 H 1.094219 2.076239 2.619826 3.046246 4.211173 6 7 8 9 10 6 C 0.000000 7 C 1.397368 0.000000 8 C 2.425973 1.386421 0.000000 9 H 3.414042 2.159802 1.083654 0.000000 10 H 2.145401 1.084277 2.141038 2.488145 0.000000 11 B 1.564252 2.571780 3.857824 4.730678 2.746920 12 O 2.522964 2.942266 4.326452 4.978074 2.584187 13 H 3.356629 3.891808 5.277584 5.928630 3.507808 14 O 2.582147 3.817462 4.994192 5.943331 4.095479 15 H 2.650411 3.996617 4.991629 6.007035 4.486890 16 H 2.157793 3.386861 3.857840 4.941134 4.286470 17 H 3.417997 3.860215 3.384799 4.264349 4.944393 18 H 5.940958 5.348707 4.048024 3.933874 6.112680 19 H 4.902380 4.124903 2.931925 2.733082 4.740713 20 H 4.894662 4.604779 3.582959 3.875460 5.476175 11 12 13 14 15 11 B 0.000000 12 O 1.363639 0.000000 13 H 1.943001 0.962082 0.000000 14 O 1.371794 2.345840 2.394092 0.000000 15 H 1.964719 3.170805 3.328698 0.959307 0.000000 16 H 2.790837 4.121872 4.678746 2.751497 2.132012 17 H 4.748689 5.910009 6.674710 5.108769 4.533324 18 H 7.485644 8.170291 9.110115 8.363088 8.071218 19 H 6.362288 6.845092 7.794338 7.403171 7.296894 20 H 6.358851 7.132907 8.029236 7.135996 6.843771 16 17 18 19 20 16 H 0.000000 17 H 2.472820 0.000000 18 H 6.164453 4.020662 0.000000 19 H 5.601467 4.036374 1.783872 0.000000 20 H 4.864929 2.946931 1.784596 1.783178 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.801768 -0.142724 0.724737 2 8 0 -3.085260 0.094358 -0.478307 3 6 0 -1.722853 0.061776 -0.309136 4 6 0 -1.030387 1.246883 -0.101904 5 6 0 0.350149 1.212191 0.028246 6 6 0 1.058733 0.008626 -0.027583 7 6 0 0.332462 -1.170088 -0.216801 8 6 0 -1.045515 -1.149590 -0.368198 9 1 0 -1.609336 -2.059128 -0.538942 10 1 0 0.861274 -2.116099 -0.249616 11 5 0 2.616437 -0.033702 0.108990 12 8 0 3.227567 -1.237099 0.303587 13 1 0 4.186110 -1.157968 0.326722 14 8 0 3.406901 1.082286 0.001497 15 1 0 2.933491 1.863387 -0.291817 16 1 0 0.877224 2.147255 0.194663 17 1 0 -1.582741 2.177624 -0.055305 18 1 0 -4.859954 -0.090080 0.476781 19 1 0 -3.566891 -1.132256 1.127979 20 1 0 -3.559953 0.616973 1.474205 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2364103 0.5421111 0.4812948 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.7339545762 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.12D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005653 0.000118 -0.000302 Ang= 0.65 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.749668782 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0035 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 -0.000078654 0.000264562 -0.000184985 2 8 0.000453218 -0.000601875 0.000175609 3 6 -0.000332621 0.000207888 -0.000332648 4 6 -0.000089607 -0.000532531 0.000566735 5 6 0.000293342 0.001115792 -0.000196361 6 6 0.000832334 -0.001357029 -0.000367574 7 6 -0.000238867 0.000745602 -0.000445501 8 6 0.000349777 0.000133031 -0.000301744 9 1 0.000166996 -0.000147494 0.000039037 10 1 -0.000041244 -0.000394221 0.000587404 11 5 0.000070345 0.000793172 0.003602492 12 8 -0.001322807 -0.002596929 -0.001145015 13 1 0.000124227 -0.000165428 0.000125516 14 8 0.000029517 0.003295608 -0.001183587 15 1 0.000525525 -0.000858853 -0.000842137 16 1 -0.000616049 -0.000123252 -0.000438323 17 1 -0.000056035 0.000244290 0.000183812 18 1 0.000224092 0.000044338 0.000078325 19 1 -0.000133739 -0.000192935 0.000028199 20 1 -0.000159749 0.000126264 0.000050744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602492 RMS 0.000871054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002864742 RMS 0.000689605 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -6.09D-04 DEPred=-9.60D-04 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 2.4000D+00 1.6018D+00 Trust test= 6.34D-01 RLast= 5.34D-01 DXMaxT set to 1.60D+00 ITU= 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00499 0.01022 0.01490 0.02031 Eigenvalues --- 0.02067 0.02628 0.02770 0.02817 0.02827 Eigenvalues --- 0.02829 0.02857 0.02860 0.02883 0.03682 Eigenvalues --- 0.10218 0.10616 0.14595 0.15764 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16069 0.22011 0.22194 0.22671 0.23907 Eigenvalues --- 0.24781 0.24994 0.25032 0.25087 0.25833 Eigenvalues --- 0.29358 0.31951 0.31964 0.32110 0.33201 Eigenvalues --- 0.33260 0.33289 0.33318 0.40000 0.43225 Eigenvalues --- 0.50321 0.50519 0.50656 0.55731 0.56406 Eigenvalues --- 0.56860 0.57738 0.59610 0.59859 RFO step: Lambda=-3.45058226D-04 EMin= 2.85752960D-03 Quartic linear search produced a step of -0.15753. Iteration 1 RMS(Cart)= 0.03959967 RMS(Int)= 0.00136009 Iteration 2 RMS(Cart)= 0.00152794 RMS(Int)= 0.00002402 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00002399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68375 0.00003 0.00000 0.00026 0.00026 2.68401 R2 2.05625 -0.00024 -0.00013 -0.00101 -0.00114 2.05511 R3 2.06745 -0.00022 -0.00015 -0.00078 -0.00093 2.06652 R4 2.06778 -0.00019 -0.00019 -0.00058 -0.00077 2.06700 R5 2.59508 -0.00037 0.00012 -0.00076 -0.00064 2.59444 R6 2.62320 0.00002 0.00031 0.00029 0.00060 2.62380 R7 2.62508 0.00011 0.00030 0.00053 0.00083 2.62590 R8 2.62122 -0.00017 0.00060 -0.00047 0.00013 2.62135 R9 2.04715 -0.00018 -0.00019 -0.00051 -0.00070 2.04645 R10 2.64141 -0.00028 0.00055 -0.00022 0.00033 2.64174 R11 2.05264 -0.00023 -0.00023 -0.00040 -0.00063 2.05200 R12 2.64064 0.00020 0.00031 0.00098 0.00129 2.64194 R13 2.95601 -0.00030 -0.00006 0.00009 0.00003 2.95604 R14 2.61996 -0.00031 0.00051 -0.00049 0.00002 2.61997 R15 2.04899 -0.00030 -0.00008 -0.00100 -0.00109 2.04790 R16 2.04781 -0.00020 -0.00019 -0.00056 -0.00074 2.04707 R17 2.57690 -0.00280 -0.00319 0.00181 -0.00138 2.57552 R18 2.59232 -0.00286 -0.00246 -0.00237 -0.00483 2.58749 R19 1.81807 0.00020 0.00030 0.00013 0.00043 1.81850 R20 1.81283 0.00002 0.00026 -0.00022 0.00004 1.81287 A1 1.86453 -0.00004 0.00006 -0.00094 -0.00088 1.86365 A2 1.93360 0.00011 -0.00006 0.00098 0.00092 1.93452 A3 1.93137 0.00001 -0.00006 0.00046 0.00041 1.93178 A4 1.91402 -0.00006 0.00014 -0.00054 -0.00040 1.91362 A5 1.91495 -0.00002 0.00010 -0.00023 -0.00013 1.91482 A6 1.90505 0.00000 -0.00017 0.00023 0.00005 1.90510 A7 1.97384 0.00053 -0.00013 0.00187 0.00174 1.97558 A8 2.08638 -0.00012 0.00008 -0.00112 -0.00104 2.08534 A9 2.09347 0.00019 -0.00027 0.00077 0.00050 2.09397 A10 2.10319 -0.00007 0.00019 0.00032 0.00051 2.10370 A11 2.08190 0.00002 -0.00003 -0.00069 -0.00072 2.08118 A12 2.07782 -0.00011 0.00000 -0.00060 -0.00059 2.07722 A13 2.12342 0.00009 0.00002 0.00131 0.00133 2.12475 A14 2.12038 0.00019 -0.00021 0.00181 0.00160 2.12198 A15 2.06666 -0.00083 0.00099 -0.00715 -0.00615 2.06051 A16 2.09598 0.00064 -0.00077 0.00532 0.00456 2.10054 A17 2.05811 -0.00028 0.00017 -0.00213 -0.00195 2.05616 A18 2.12307 0.00202 -0.00198 0.01179 0.00981 2.13288 A19 2.10199 -0.00174 0.00179 -0.00964 -0.00785 2.09414 A20 2.11635 0.00027 -0.00004 0.00166 0.00162 2.11797 A21 2.07896 -0.00060 0.00068 -0.00478 -0.00409 2.07487 A22 2.08786 0.00033 -0.00064 0.00310 0.00246 2.09033 A23 2.08619 -0.00012 -0.00009 -0.00085 -0.00094 2.08525 A24 2.07707 0.00015 0.00003 0.00046 0.00048 2.07755 A25 2.11990 -0.00003 0.00006 0.00035 0.00040 2.12030 A26 2.07445 -0.00111 0.00175 -0.00872 -0.00706 2.06739 A27 2.14714 0.00239 -0.00199 0.01316 0.01108 2.15822 A28 2.06107 -0.00124 0.00032 -0.00377 -0.00353 2.05754 A29 1.95774 -0.00028 0.00005 0.00184 0.00188 1.95962 A30 1.98449 0.00067 -0.00044 0.00886 0.00842 1.99292 D1 3.13744 0.00010 -0.00147 0.00955 0.00808 -3.13766 D2 -1.06183 0.00006 -0.00130 0.00888 0.00759 -1.05424 D3 1.05366 0.00015 -0.00160 0.01014 0.00854 1.06220 D4 -1.66384 -0.00027 0.00199 -0.01439 -0.01240 -1.67624 D5 1.49627 -0.00013 0.00191 -0.01250 -0.01059 1.48568 D6 -3.10805 -0.00004 0.00001 -0.00127 -0.00125 -3.10930 D7 0.02357 0.00001 -0.00062 0.00129 0.00067 0.02424 D8 0.01492 -0.00017 0.00009 -0.00316 -0.00307 0.01185 D9 -3.13665 -0.00012 -0.00055 -0.00061 -0.00115 -3.13780 D10 3.12428 -0.00020 0.00023 -0.00583 -0.00560 3.11868 D11 -0.01022 -0.00003 -0.00019 0.00058 0.00039 -0.00983 D12 0.00138 -0.00006 0.00015 -0.00391 -0.00375 -0.00236 D13 -3.13312 0.00011 -0.00027 0.00251 0.00224 -3.13088 D14 -0.01438 0.00025 -0.00078 0.00790 0.00712 -0.00726 D15 -3.13664 0.00014 -0.00163 0.00826 0.00664 -3.13001 D16 3.13746 0.00020 -0.00013 0.00528 0.00516 -3.14057 D17 0.01520 0.00009 -0.00098 0.00565 0.00467 0.01987 D18 -0.00244 -0.00008 0.00119 -0.00536 -0.00417 -0.00661 D19 3.13419 -0.00014 -0.00086 0.00001 -0.00085 3.13335 D20 3.11950 0.00000 0.00207 -0.00587 -0.00379 3.11571 D21 -0.02705 -0.00006 0.00002 -0.00049 -0.00047 -0.02752 D22 0.01918 -0.00015 -0.00094 -0.00187 -0.00281 0.01637 D23 -3.12723 -0.00022 -0.00021 -0.00547 -0.00568 -3.13292 D24 -3.11751 -0.00010 0.00112 -0.00724 -0.00612 -3.12363 D25 0.01926 -0.00018 0.00185 -0.01084 -0.00899 0.01027 D26 2.92479 -0.00054 -0.03897 0.07871 0.03972 2.96451 D27 -0.25263 0.00073 -0.03574 0.10099 0.06527 -0.18736 D28 -0.22188 -0.00060 -0.04108 0.08424 0.04314 -0.17875 D29 2.88388 0.00067 -0.03786 0.10652 0.06869 2.95256 D30 -0.01881 0.00022 0.00029 0.00645 0.00674 -0.01208 D31 3.11551 0.00005 0.00073 -0.00013 0.00060 3.11611 D32 3.12763 0.00030 -0.00045 0.01009 0.00965 3.13727 D33 -0.02124 0.00013 -0.00001 0.00351 0.00351 -0.01773 D34 3.08780 0.00065 0.00246 0.00918 0.01154 3.09934 D35 -0.01974 -0.00063 -0.00058 -0.01235 -0.01283 -0.03256 D36 -0.14899 0.00041 0.02162 0.05217 0.07374 -0.07525 D37 2.95703 0.00168 0.02483 0.07419 0.09908 3.05611 Item Value Threshold Converged? Maximum Force 0.002865 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.190359 0.001800 NO RMS Displacement 0.039732 0.001200 NO Predicted change in Energy=-2.026476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015169 0.021543 0.008541 2 8 0 -0.039932 0.140902 1.423616 3 6 0 1.204261 0.045429 1.996129 4 6 0 1.635275 -1.176839 2.494229 5 6 0 2.877357 -1.259180 3.106330 6 6 0 3.709853 -0.142572 3.226332 7 6 0 3.254664 1.069943 2.699869 8 6 0 2.011236 1.172315 2.095225 9 1 0 1.646673 2.115796 1.707421 10 1 0 3.889539 1.944891 2.776091 11 5 0 5.108359 -0.216398 3.923227 12 8 0 5.944601 0.854455 3.816029 13 1 0 6.762500 0.729244 4.307356 14 8 0 5.538978 -1.295235 4.648136 15 1 0 4.882256 -1.986895 4.751272 16 1 0 3.199917 -2.226695 3.479149 17 1 0 0.987927 -2.039936 2.400700 18 1 0 -1.043550 0.115479 -0.332497 19 1 0 0.593896 0.812439 -0.437993 20 1 0 0.385127 -0.951584 -0.290133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420316 0.000000 3 C 2.331970 1.372918 0.000000 4 C 3.215389 2.385157 1.388458 0.000000 5 C 4.427556 3.647236 2.394536 1.387161 0.000000 6 C 4.925129 4.170255 2.797630 2.430957 1.397950 7 C 4.362819 3.653259 2.397714 2.777181 2.394240 8 C 3.128073 2.392104 1.389569 2.412276 2.772124 9 H 3.167619 2.612545 2.136703 3.385357 3.855125 10 H 5.158037 4.530377 3.380387 3.860874 3.376335 11 B 6.452280 5.734162 4.361679 3.876440 2.594626 12 O 7.121065 6.484400 5.141730 4.944047 3.791980 13 H 8.057136 7.411827 6.058332 5.762726 4.526657 14 O 7.355834 6.601837 5.255501 4.460070 3.076148 15 H 7.107186 6.311002 5.024818 4.036498 2.693515 16 H 5.237983 4.508586 3.368165 2.126116 1.085874 17 H 3.313355 2.601392 2.135234 1.082933 2.162738 18 H 1.087519 2.022826 3.237292 4.103238 5.393397 19 H 1.093558 2.078049 2.624081 3.693186 4.697661 20 H 1.093811 2.076328 2.625264 3.060438 4.223954 6 7 8 9 10 6 C 0.000000 7 C 1.398054 0.000000 8 C 2.427680 1.386430 0.000000 9 H 3.415263 2.159720 1.083261 0.000000 10 H 2.143013 1.083702 2.142073 2.490324 0.000000 11 B 1.564267 2.566606 3.855164 4.725695 2.733608 12 O 2.517123 2.920276 4.305063 4.950696 2.548294 13 H 3.353704 3.873629 5.259691 5.903716 3.475121 14 O 2.587635 3.822029 5.005110 5.952560 4.089452 15 H 2.664864 4.025118 5.027718 6.046991 4.510628 16 H 2.160444 3.387934 3.857651 4.940527 4.286256 17 H 3.419142 3.859915 3.385119 4.264351 4.943593 18 H 5.943626 5.346109 4.042579 3.924262 6.111091 19 H 4.903928 4.122156 2.924988 2.722110 4.740680 20 H 4.906509 4.610957 3.584007 3.871762 5.483813 11 12 13 14 15 11 B 0.000000 12 O 1.362909 0.000000 13 H 1.943702 0.962308 0.000000 14 O 1.369239 2.340534 2.389907 0.000000 15 H 1.967598 3.174355 3.333136 0.959331 0.000000 16 H 2.807249 4.140080 4.702712 2.775852 2.122749 17 H 4.756188 5.911791 6.682019 5.130069 4.549043 18 H 7.487810 8.160307 9.101612 8.374155 8.085781 19 H 6.360748 6.835826 7.783118 7.400326 7.290732 20 H 6.371955 7.143535 8.039463 7.146101 6.834603 16 17 18 19 20 16 H 0.000000 17 H 2.467960 0.000000 18 H 6.166152 4.030270 0.000000 19 H 5.601042 4.043449 1.782725 0.000000 20 H 4.874057 2.964534 1.783687 1.782477 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.802504 -0.138830 0.729817 2 8 0 -3.086323 0.085786 -0.475973 3 6 0 -1.723904 0.058524 -0.308721 4 6 0 -1.033270 1.249894 -0.131300 5 6 0 0.347476 1.219897 -0.001474 6 6 0 1.060141 0.017752 -0.036387 7 6 0 0.334577 -1.166113 -0.199401 8 6 0 -1.044426 -1.153126 -0.342121 9 1 0 -1.606333 -2.067065 -0.491883 10 1 0 0.868830 -2.108732 -0.220695 11 5 0 2.617852 -0.032158 0.097696 12 8 0 3.216703 -1.245046 0.264423 13 1 0 4.175930 -1.176555 0.299502 14 8 0 3.419914 1.076348 0.045482 15 1 0 2.951894 1.891410 -0.146727 16 1 0 0.867073 2.161685 0.147447 17 1 0 -1.587818 2.179710 -0.105564 18 1 0 -4.859946 -0.099470 0.478892 19 1 0 -3.560458 -1.119346 1.149186 20 1 0 -3.569334 0.634470 1.467422 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2376253 0.5420730 0.4806991 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.7258525272 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.05D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000707 0.000080 0.000234 Ang= 0.09 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.749932594 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0035 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 -0.000050157 0.000264409 0.000172744 2 8 0.000274434 -0.000533792 -0.000009357 3 6 -0.000089840 0.000216000 -0.000241159 4 6 0.000275235 0.000381413 0.000177270 5 6 0.000440342 0.000938088 -0.000269292 6 6 -0.000134468 -0.001223356 -0.000465055 7 6 -0.000310581 0.000237797 -0.000011768 8 6 0.000274217 -0.000502359 0.000224774 9 1 0.000133046 0.000050956 -0.000110920 10 1 -0.000040044 0.000023097 0.000231068 11 5 0.000592637 0.000066090 0.000773847 12 8 -0.000847108 -0.001034010 0.000231327 13 1 -0.000083414 -0.000271817 -0.000180244 14 8 -0.000194233 0.001525013 -0.000650891 15 1 0.000274425 -0.000031289 -0.000172075 16 1 -0.000326841 -0.000155812 0.000202368 17 1 -0.000074902 0.000038810 0.000144799 18 1 -0.000150273 0.000052992 -0.000088403 19 1 0.000058262 0.000054266 -0.000018759 20 1 -0.000020737 -0.000096495 0.000059727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525013 RMS 0.000415917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001607977 RMS 0.000356900 Search for a local minimum. Step number 8 out of a maximum of 97 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 DE= -2.64D-04 DEPred=-2.03D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.6938D+00 5.1555D-01 Trust test= 1.30D+00 RLast= 1.72D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00239 0.00503 0.01038 0.01482 0.02010 Eigenvalues --- 0.02054 0.02583 0.02767 0.02779 0.02824 Eigenvalues --- 0.02829 0.02833 0.02860 0.02889 0.03887 Eigenvalues --- 0.10213 0.10619 0.14665 0.15150 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16007 0.16024 Eigenvalues --- 0.16081 0.20354 0.22042 0.22787 0.23903 Eigenvalues --- 0.24765 0.24994 0.25034 0.25079 0.25815 Eigenvalues --- 0.29229 0.31952 0.31975 0.32173 0.33231 Eigenvalues --- 0.33263 0.33291 0.33344 0.36735 0.43230 Eigenvalues --- 0.50316 0.50513 0.50641 0.55769 0.56431 Eigenvalues --- 0.56987 0.57817 0.59634 0.59922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.90727408D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46714 -0.46714 Iteration 1 RMS(Cart)= 0.04531813 RMS(Int)= 0.00127013 Iteration 2 RMS(Cart)= 0.00160120 RMS(Int)= 0.00002001 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00001993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68401 -0.00013 0.00012 -0.00039 -0.00026 2.68374 R2 2.05511 0.00017 -0.00053 0.00083 0.00030 2.05541 R3 2.06652 0.00009 -0.00043 0.00049 0.00005 2.06658 R4 2.06700 0.00006 -0.00036 0.00042 0.00006 2.06706 R5 2.59444 -0.00018 -0.00030 -0.00045 -0.00075 2.59369 R6 2.62380 -0.00028 0.00028 -0.00066 -0.00037 2.62343 R7 2.62590 -0.00031 0.00039 -0.00073 -0.00034 2.62556 R8 2.62135 -0.00024 0.00006 -0.00071 -0.00065 2.62071 R9 2.04645 0.00000 -0.00033 0.00014 -0.00019 2.04626 R10 2.64174 -0.00084 0.00015 -0.00209 -0.00193 2.63981 R11 2.05200 0.00011 -0.00029 0.00070 0.00041 2.05241 R12 2.64194 -0.00003 0.00060 0.00008 0.00068 2.64262 R13 2.95604 -0.00025 0.00001 -0.00098 -0.00097 2.95507 R14 2.61997 -0.00048 0.00001 -0.00120 -0.00119 2.61878 R15 2.04790 0.00001 -0.00051 0.00016 -0.00035 2.04755 R16 2.04707 0.00004 -0.00035 0.00032 -0.00003 2.04704 R17 2.57552 -0.00161 -0.00064 -0.00267 -0.00331 2.57221 R18 2.58749 -0.00158 -0.00226 -0.00400 -0.00626 2.58123 R19 1.81850 -0.00013 0.00020 -0.00046 -0.00026 1.81824 R20 1.81287 -0.00018 0.00002 -0.00059 -0.00057 1.81230 A1 1.86365 0.00008 -0.00041 0.00068 0.00027 1.86392 A2 1.93452 -0.00001 0.00043 -0.00007 0.00036 1.93488 A3 1.93178 -0.00012 0.00019 -0.00106 -0.00087 1.93091 A4 1.91362 -0.00002 -0.00019 -0.00008 -0.00027 1.91335 A5 1.91482 0.00001 -0.00006 0.00010 0.00004 1.91486 A6 1.90510 0.00005 0.00002 0.00044 0.00046 1.90556 A7 1.97558 0.00029 0.00081 0.00145 0.00226 1.97785 A8 2.08534 0.00000 -0.00049 -0.00018 -0.00067 2.08466 A9 2.09397 0.00023 0.00023 0.00126 0.00149 2.09546 A10 2.10370 -0.00023 0.00024 -0.00118 -0.00096 2.10274 A11 2.08118 0.00021 -0.00034 0.00118 0.00083 2.08202 A12 2.07722 -0.00012 -0.00028 -0.00069 -0.00097 2.07625 A13 2.12475 -0.00010 0.00062 -0.00050 0.00012 2.12487 A14 2.12198 -0.00005 0.00075 -0.00024 0.00050 2.12248 A15 2.06051 -0.00026 -0.00288 -0.00264 -0.00553 2.05498 A16 2.10054 0.00032 0.00213 0.00300 0.00513 2.10567 A17 2.05616 -0.00002 -0.00091 -0.00033 -0.00125 2.05491 A18 2.13288 0.00090 0.00458 0.00614 0.01072 2.14360 A19 2.09414 -0.00088 -0.00367 -0.00582 -0.00949 2.08466 A20 2.11797 0.00006 0.00075 0.00044 0.00118 2.11914 A21 2.07487 -0.00010 -0.00191 -0.00103 -0.00294 2.07193 A22 2.09033 0.00004 0.00115 0.00060 0.00176 2.09208 A23 2.08525 0.00003 -0.00044 0.00027 -0.00019 2.08506 A24 2.07755 0.00009 0.00023 0.00067 0.00089 2.07845 A25 2.12030 -0.00012 0.00019 -0.00094 -0.00076 2.11955 A26 2.06739 -0.00027 -0.00330 -0.00292 -0.00628 2.06111 A27 2.15822 0.00101 0.00518 0.00639 0.01151 2.16973 A28 2.05754 -0.00074 -0.00165 -0.00348 -0.00519 2.05235 A29 1.95962 -0.00041 0.00088 -0.00249 -0.00161 1.95802 A30 1.99292 0.00019 0.00394 0.00260 0.00653 1.99945 D1 -3.13766 0.00006 0.00378 0.00729 0.01107 -3.12658 D2 -1.05424 0.00009 0.00354 0.00757 0.01111 -1.04313 D3 1.06220 0.00007 0.00399 0.00736 0.01135 1.07355 D4 -1.67624 -0.00028 -0.00579 -0.01887 -0.02466 -1.70090 D5 1.48568 -0.00016 -0.00494 -0.01284 -0.01778 1.46790 D6 -3.10930 0.00000 -0.00058 0.00052 -0.00006 -3.10936 D7 0.02424 -0.00004 0.00031 -0.00177 -0.00145 0.02278 D8 0.01185 -0.00012 -0.00144 -0.00551 -0.00694 0.00491 D9 -3.13780 -0.00017 -0.00054 -0.00780 -0.00833 3.13706 D10 3.11868 -0.00011 -0.00261 -0.00494 -0.00755 3.11113 D11 -0.00983 -0.00009 0.00018 -0.00408 -0.00389 -0.01373 D12 -0.00236 0.00002 -0.00175 0.00114 -0.00061 -0.00297 D13 -3.13088 0.00004 0.00105 0.00200 0.00305 -3.12783 D14 -0.00726 0.00008 0.00333 0.00308 0.00640 -0.00086 D15 -3.13001 -0.00010 0.00310 -0.00456 -0.00145 -3.13146 D16 -3.14057 0.00013 0.00241 0.00543 0.00783 -3.13274 D17 0.01987 -0.00005 0.00218 -0.00221 -0.00001 0.01985 D18 -0.00661 0.00006 -0.00195 0.00362 0.00167 -0.00494 D19 3.13335 -0.00006 -0.00040 -0.00259 -0.00300 3.13034 D20 3.11571 0.00024 -0.00177 0.01137 0.00963 3.12534 D21 -0.02752 0.00012 -0.00022 0.00517 0.00495 -0.02256 D22 0.01637 -0.00017 -0.00131 -0.00812 -0.00943 0.00693 D23 -3.13292 -0.00015 -0.00265 -0.00754 -0.01019 3.14008 D24 -3.12363 -0.00005 -0.00286 -0.00207 -0.00494 -3.12857 D25 0.01027 -0.00004 -0.00420 -0.00149 -0.00570 0.00457 D26 2.96451 0.00009 0.01856 0.06005 0.07858 3.04310 D27 -0.18736 0.00027 0.03049 0.05961 0.09012 -0.09724 D28 -0.17875 -0.00003 0.02015 0.05371 0.07384 -0.10490 D29 2.95256 0.00015 0.03209 0.05327 0.08538 3.03794 D30 -0.01208 0.00013 0.00315 0.00585 0.00899 -0.00309 D31 3.11611 0.00011 0.00028 0.00497 0.00525 3.12136 D32 3.13727 0.00012 0.00451 0.00527 0.00977 -3.13614 D33 -0.01773 0.00010 0.00164 0.00439 0.00604 -0.01169 D34 3.09934 0.00027 0.00539 0.04716 0.05246 -3.13138 D35 -0.03256 0.00009 -0.00599 0.04751 0.04161 0.00904 D36 -0.07525 0.00011 0.03445 -0.00119 0.03322 -0.04203 D37 3.05611 0.00029 0.04629 -0.00162 0.04470 3.10081 Item Value Threshold Converged? Maximum Force 0.001608 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.198844 0.001800 NO RMS Displacement 0.045476 0.001200 NO Predicted change in Energy=-8.237750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012818 0.024304 0.002422 2 8 0 -0.037843 0.143597 1.417357 3 6 0 1.204252 0.045386 1.992999 4 6 0 1.618548 -1.170907 2.518598 5 6 0 2.858416 -1.257122 3.133869 6 6 0 3.702990 -0.149254 3.237432 7 6 0 3.260259 1.059909 2.692017 8 6 0 2.023402 1.164551 2.075842 9 1 0 1.672268 2.105364 1.669645 10 1 0 3.902189 1.929766 2.764743 11 5 0 5.099765 -0.210863 3.937823 12 8 0 5.893922 0.893210 3.882263 13 1 0 6.734210 0.759330 4.331443 14 8 0 5.579949 -1.302707 4.603448 15 1 0 4.971679 -2.042929 4.646048 16 1 0 3.161327 -2.222917 3.527664 17 1 0 0.958708 -2.026249 2.444229 18 1 0 -1.039441 0.132209 -0.340279 19 1 0 0.607448 0.806862 -0.443449 20 1 0 0.374537 -0.954440 -0.295084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420176 0.000000 3 C 2.333260 1.372519 0.000000 4 C 3.228162 2.384174 1.388260 0.000000 5 C 4.437567 3.646470 2.394655 1.386818 0.000000 6 C 4.929771 4.170403 2.798247 2.430102 1.396926 7 C 4.361128 3.652652 2.396883 2.775217 2.392769 8 C 3.121767 2.392630 1.389389 2.411288 2.771493 9 H 3.154356 2.614700 2.137079 3.384902 3.854506 10 H 5.156402 4.530971 3.380139 3.858728 3.373718 11 B 6.456097 5.733533 4.361539 3.880046 2.600893 12 O 7.120235 6.467110 5.126512 4.939532 3.794511 13 H 8.050036 7.398089 6.046360 5.760401 4.530126 14 O 7.362706 6.618350 5.270533 4.478467 3.093296 15 H 7.119124 6.348279 5.058975 4.065704 2.714784 16 H 5.249050 4.504272 3.366086 2.122523 1.086089 17 H 3.333324 2.599194 2.134379 1.082834 2.162418 18 H 1.087677 2.023021 3.238191 4.115361 5.403077 19 H 1.093585 2.078201 2.621507 3.702380 4.703626 20 H 1.093844 2.075620 2.631237 3.084028 4.244879 6 7 8 9 10 6 C 0.000000 7 C 1.398414 0.000000 8 C 2.428248 1.385799 0.000000 9 H 3.415419 2.158689 1.083245 0.000000 10 H 2.141364 1.083519 2.142423 2.490507 0.000000 11 B 1.563753 2.559429 3.850032 4.717762 2.718933 12 O 2.510522 2.894935 4.279919 4.918065 2.508047 13 H 3.348236 3.853103 5.238669 5.875393 3.441630 14 O 2.592186 3.823151 5.012502 5.957527 4.079779 15 H 2.679511 4.046578 5.058283 6.078933 4.523872 16 H 2.162802 3.388958 3.857149 4.939995 4.286689 17 H 3.418094 3.857838 3.383857 4.263728 4.941343 18 H 5.947258 5.342553 4.035391 3.909795 6.106724 19 H 4.903613 4.114922 2.911991 2.699094 4.733785 20 H 4.919918 4.616035 3.581923 3.860916 5.488672 11 12 13 14 15 11 B 0.000000 12 O 1.361157 0.000000 13 H 1.941036 0.962170 0.000000 14 O 1.365927 2.332538 2.378718 0.000000 15 H 1.968363 3.170932 3.325379 0.959029 0.000000 16 H 2.823851 4.159695 4.722854 2.802469 2.135545 17 H 4.761807 5.911643 6.684120 5.151855 4.577360 18 H 7.490641 8.153557 9.091090 8.385448 8.107295 19 H 6.357060 6.831255 7.767822 7.392375 7.284970 20 H 6.387346 7.164332 8.049050 7.156342 6.836176 16 17 18 19 20 16 H 0.000000 17 H 2.462527 0.000000 18 H 6.176896 4.050311 0.000000 19 H 5.609955 4.060614 1.782707 0.000000 20 H 4.897820 2.998977 1.783867 1.782820 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.805304 -0.137298 0.732168 2 8 0 -3.086582 0.077673 -0.473703 3 6 0 -1.724553 0.055843 -0.305750 4 6 0 -1.034585 1.252712 -0.168950 5 6 0 0.345843 1.228959 -0.038108 6 6 0 1.060865 0.028899 -0.039464 7 6 0 0.336692 -1.160051 -0.171872 8 6 0 -1.042590 -1.154664 -0.306006 9 1 0 -1.602115 -2.074268 -0.427170 10 1 0 0.875592 -2.100040 -0.176314 11 5 0 2.618019 -0.030044 0.091383 12 8 0 3.206577 -1.252857 0.196634 13 1 0 4.162912 -1.189690 0.281515 14 8 0 3.431412 1.067156 0.108731 15 1 0 2.975314 1.903296 -0.003434 16 1 0 0.859186 2.179126 0.077003 17 1 0 -1.590278 2.182057 -0.176294 18 1 0 -4.862243 -0.114286 0.476451 19 1 0 -3.553780 -1.108419 1.167587 20 1 0 -3.584143 0.650272 1.458333 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2450388 0.5421101 0.4802454 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.8829185388 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.94D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000441 0.000100 0.000261 Ang= 0.06 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.749990137 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0035 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 0.000027523 0.000245942 0.000159123 2 8 -0.000011111 -0.000454392 -0.000096794 3 6 -0.000148357 0.000126404 0.000106030 4 6 -0.000114470 0.000400295 -0.000296502 5 6 0.000373866 -0.000085353 -0.000024945 6 6 -0.000562734 -0.000430857 0.000136391 7 6 -0.000020343 0.000106421 0.000029023 8 6 0.000083938 -0.000147653 0.000147398 9 1 0.000051494 0.000068131 -0.000085269 10 1 -0.000141526 0.000161943 -0.000105495 11 5 -0.000181214 0.000343172 -0.000837515 12 8 0.000692269 0.000511334 -0.000266072 13 1 -0.000188495 0.000067346 0.000377516 14 8 0.000106977 -0.001031243 0.000453084 15 1 -0.000097002 0.000043318 -0.000117787 16 1 0.000136186 0.000120067 0.000467249 17 1 0.000004946 -0.000051379 0.000006252 18 1 -0.000053038 0.000022845 -0.000016170 19 1 0.000031201 0.000012816 -0.000038482 20 1 0.000009888 -0.000029158 0.000002965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031243 RMS 0.000283706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044500 RMS 0.000260970 Search for a local minimum. Step number 9 out of a maximum of 97 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 DE= -5.75D-05 DEPred=-8.24D-05 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.6938D+00 5.8049D-01 Trust test= 6.99D-01 RLast= 1.93D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00179 0.00672 0.00973 0.01478 0.01930 Eigenvalues --- 0.02050 0.02620 0.02726 0.02771 0.02826 Eigenvalues --- 0.02831 0.02842 0.02861 0.02903 0.03975 Eigenvalues --- 0.10214 0.10619 0.14632 0.15867 0.15997 Eigenvalues --- 0.15998 0.16000 0.16003 0.16010 0.16068 Eigenvalues --- 0.16251 0.22010 0.22442 0.23657 0.24013 Eigenvalues --- 0.24776 0.25034 0.25063 0.25148 0.25876 Eigenvalues --- 0.29478 0.31952 0.31975 0.32168 0.33232 Eigenvalues --- 0.33262 0.33292 0.33336 0.39461 0.43234 Eigenvalues --- 0.50324 0.50514 0.50637 0.55769 0.56406 Eigenvalues --- 0.57111 0.57815 0.59632 0.59922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.37999194D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63983 0.60704 -0.24687 Iteration 1 RMS(Cart)= 0.01672611 RMS(Int)= 0.00013719 Iteration 2 RMS(Cart)= 0.00017533 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68374 -0.00011 0.00016 -0.00034 -0.00018 2.68356 R2 2.05541 0.00006 -0.00039 0.00047 0.00008 2.05549 R3 2.06658 0.00004 -0.00025 0.00028 0.00003 2.06661 R4 2.06706 0.00003 -0.00021 0.00024 0.00002 2.06709 R5 2.59369 -0.00003 0.00011 -0.00027 -0.00016 2.59353 R6 2.62343 -0.00016 0.00028 -0.00049 -0.00021 2.62322 R7 2.62556 0.00004 0.00033 -0.00029 0.00003 2.62560 R8 2.62071 0.00019 0.00027 -0.00014 0.00012 2.62083 R9 2.04626 0.00004 -0.00011 0.00011 0.00001 2.04627 R10 2.63981 -0.00045 0.00078 -0.00148 -0.00071 2.63910 R11 2.05241 0.00010 -0.00030 0.00049 0.00019 2.05260 R12 2.64262 0.00026 0.00007 0.00031 0.00038 2.64300 R13 2.95507 0.00012 0.00036 -0.00024 0.00011 2.95518 R14 2.61878 -0.00003 0.00043 -0.00061 -0.00018 2.61860 R15 2.04755 0.00004 -0.00014 0.00011 -0.00003 2.04752 R16 2.04704 0.00007 -0.00017 0.00026 0.00009 2.04712 R17 2.57221 0.00076 0.00085 -0.00016 0.00069 2.57290 R18 2.58123 0.00095 0.00106 -0.00055 0.00051 2.58174 R19 1.81824 0.00000 0.00020 -0.00021 -0.00001 1.81823 R20 1.81230 0.00002 0.00022 -0.00027 -0.00005 1.81225 A1 1.86392 0.00001 -0.00031 0.00033 0.00001 1.86394 A2 1.93488 0.00004 0.00010 0.00017 0.00027 1.93515 A3 1.93091 -0.00003 0.00042 -0.00061 -0.00020 1.93071 A4 1.91335 -0.00001 0.00000 -0.00006 -0.00006 1.91329 A5 1.91486 0.00001 -0.00005 0.00007 0.00002 1.91488 A6 1.90556 -0.00002 -0.00015 0.00011 -0.00004 1.90552 A7 1.97785 -0.00002 -0.00038 0.00071 0.00033 1.97817 A8 2.08466 -0.00010 -0.00001 -0.00033 -0.00034 2.08432 A9 2.09546 0.00018 -0.00041 0.00104 0.00063 2.09608 A10 2.10274 -0.00008 0.00047 -0.00075 -0.00028 2.10246 A11 2.08202 0.00009 -0.00048 0.00073 0.00025 2.08227 A12 2.07625 -0.00001 0.00020 -0.00032 -0.00012 2.07614 A13 2.12487 -0.00008 0.00028 -0.00043 -0.00015 2.12472 A14 2.12248 -0.00006 0.00022 -0.00027 -0.00006 2.12242 A15 2.05498 0.00035 0.00047 -0.00017 0.00030 2.05529 A16 2.10567 -0.00029 -0.00072 0.00050 -0.00022 2.10545 A17 2.05491 0.00012 -0.00003 0.00010 0.00007 2.05497 A18 2.14360 -0.00080 -0.00144 0.00138 -0.00006 2.14355 A19 2.08466 0.00068 0.00148 -0.00150 -0.00002 2.08464 A20 2.11914 -0.00014 -0.00003 -0.00010 -0.00013 2.11901 A21 2.07193 0.00032 0.00005 0.00051 0.00055 2.07248 A22 2.09208 -0.00017 -0.00002 -0.00040 -0.00042 2.09166 A23 2.08506 0.00007 -0.00017 0.00033 0.00016 2.08522 A24 2.07845 0.00001 -0.00020 0.00043 0.00022 2.07867 A25 2.11955 -0.00008 0.00037 -0.00074 -0.00037 2.11918 A26 2.06111 0.00076 0.00052 0.00033 0.00081 2.06192 A27 2.16973 -0.00104 -0.00141 0.00087 -0.00057 2.16915 A28 2.05235 0.00028 0.00100 -0.00120 -0.00024 2.05211 A29 1.95802 -0.00014 0.00104 -0.00174 -0.00069 1.95732 A30 1.99945 -0.00027 -0.00027 0.00038 0.00011 1.99956 D1 -3.12658 0.00001 -0.00199 0.00448 0.00249 -3.12409 D2 -1.04313 0.00003 -0.00213 0.00471 0.00258 -1.04056 D3 1.07355 0.00002 -0.00198 0.00455 0.00257 1.07612 D4 -1.70090 -0.00023 0.00582 -0.01595 -0.01013 -1.71102 D5 1.46790 -0.00026 0.00379 -0.01384 -0.01005 1.45785 D6 -3.10936 -0.00001 -0.00029 -0.00008 -0.00036 -3.10973 D7 0.02278 -0.00007 0.00069 -0.00266 -0.00196 0.02082 D8 0.00491 0.00002 0.00174 -0.00216 -0.00042 0.00449 D9 3.13706 -0.00004 0.00272 -0.00474 -0.00202 3.13503 D10 3.11113 0.00006 0.00134 -0.00119 0.00015 3.11128 D11 -0.01373 -0.00001 0.00150 -0.00212 -0.00062 -0.01435 D12 -0.00297 0.00003 -0.00071 0.00092 0.00022 -0.00275 D13 -3.12783 -0.00004 -0.00055 0.00000 -0.00055 -3.12838 D14 -0.00086 -0.00009 -0.00055 -0.00028 -0.00082 -0.00169 D15 -3.13146 -0.00018 0.00216 -0.00615 -0.00399 -3.13544 D16 -3.13274 -0.00002 -0.00155 0.00237 0.00082 -3.13191 D17 0.01985 -0.00012 0.00116 -0.00350 -0.00234 0.01752 D18 -0.00494 0.00010 -0.00163 0.00382 0.00219 -0.00275 D19 3.13034 0.00008 0.00087 0.00011 0.00099 3.13134 D20 3.12534 0.00020 -0.00440 0.00986 0.00545 3.13078 D21 -0.02256 0.00018 -0.00190 0.00614 0.00425 -0.01831 D22 0.00693 -0.00005 0.00270 -0.00509 -0.00240 0.00454 D23 3.14008 -0.00002 0.00227 -0.00435 -0.00209 3.13800 D24 -3.12857 -0.00002 0.00027 -0.00152 -0.00124 -3.12981 D25 0.00457 0.00000 -0.00017 -0.00077 -0.00093 0.00365 D26 3.04310 0.00018 -0.01850 0.04354 0.02503 3.06813 D27 -0.09724 -0.00001 -0.01635 0.03940 0.02307 -0.07417 D28 -0.10490 0.00016 -0.01595 0.03977 0.02381 -0.08109 D29 3.03794 -0.00003 -0.01379 0.03563 0.02185 3.05979 D30 -0.00309 -0.00002 -0.00157 0.00280 0.00123 -0.00186 D31 3.12136 0.00006 -0.00174 0.00376 0.00202 3.12338 D32 -3.13614 -0.00004 -0.00114 0.00205 0.00091 -3.13523 D33 -0.01169 0.00003 -0.00131 0.00301 0.00170 -0.00999 D34 -3.13138 -0.00045 -0.01605 -0.02248 -0.03857 3.11323 D35 0.00904 -0.00027 -0.01815 -0.01863 -0.03674 -0.02770 D36 -0.04203 0.00013 0.00624 0.00999 0.01621 -0.02582 D37 3.10081 -0.00006 0.00836 0.00588 0.01426 3.11507 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.075803 0.001800 NO RMS Displacement 0.016728 0.001200 NO Predicted change in Energy=-3.010096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013465 0.025434 0.002883 2 8 0 -0.038177 0.141989 1.417954 3 6 0 1.204002 0.044592 1.993353 4 6 0 1.614926 -1.169062 2.527343 5 6 0 2.855120 -1.255083 3.142131 6 6 0 3.703667 -0.149869 3.236070 7 6 0 3.263761 1.057458 2.683829 8 6 0 2.026851 1.161647 2.067898 9 1 0 1.678964 2.100745 1.654874 10 1 0 3.907763 1.926245 2.750551 11 5 0 5.101494 -0.211529 3.934492 12 8 0 5.888293 0.898956 3.895578 13 1 0 6.715163 0.774490 4.371557 14 8 0 5.588928 -1.309534 4.585098 15 1 0 4.990746 -2.058819 4.605940 16 1 0 3.153827 -2.218108 3.546062 17 1 0 0.951596 -2.022374 2.461104 18 1 0 -1.040061 0.135030 -0.339493 19 1 0 0.607539 0.808099 -0.441817 20 1 0 0.372831 -0.953206 -0.296379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420078 0.000000 3 C 2.333359 1.372435 0.000000 4 C 3.232859 2.383767 1.388149 0.000000 5 C 4.441101 3.646335 2.394794 1.386883 0.000000 6 C 4.929635 4.170386 2.798301 2.429792 1.396551 7 C 4.358068 3.652851 2.396928 2.774984 2.392671 8 C 3.117396 2.393004 1.389406 2.411011 2.771387 9 H 3.146475 2.615613 2.137270 3.384810 3.854460 10 H 5.151581 4.530984 3.379983 3.858477 3.373757 11 B 6.455735 5.733599 4.361658 3.879832 2.600584 12 O 7.123683 6.467972 5.127473 4.940691 3.795748 13 H 8.057347 7.398069 6.046611 5.761158 4.531069 14 O 7.359731 6.618310 5.270520 4.477363 3.091735 15 H 7.111567 6.347982 5.058595 4.063053 2.711020 16 H 5.255411 4.504196 3.366383 2.122853 1.086188 17 H 3.341813 2.598514 2.134209 1.082837 2.162392 18 H 1.087718 2.022978 3.238235 4.119267 5.406159 19 H 1.093603 2.078317 2.620833 3.706738 4.706699 20 H 1.093856 2.075408 2.632360 3.092377 4.251615 6 7 8 9 10 6 C 0.000000 7 C 1.398616 0.000000 8 C 2.428253 1.385703 0.000000 9 H 3.415387 2.158421 1.083291 0.000000 10 H 2.141875 1.083503 2.142068 2.489679 0.000000 11 B 1.563814 2.559638 3.850093 4.717731 2.719703 12 O 2.511488 2.895103 4.280205 4.917672 2.507770 13 H 3.348563 3.852359 5.238035 5.873894 3.440305 14 O 2.592086 3.824118 5.013125 5.958526 4.081929 15 H 2.679031 4.048231 5.059421 6.081009 4.527257 16 H 2.162414 3.388933 3.857173 4.940072 4.286830 17 H 3.417711 3.857601 3.383604 4.263706 4.941082 18 H 5.947165 5.339872 4.031801 3.903157 6.102277 19 H 4.902098 4.109424 2.904843 2.686075 4.725774 20 H 4.921180 4.613229 3.577456 3.852271 5.483681 11 12 13 14 15 11 B 0.000000 12 O 1.361522 0.000000 13 H 1.940924 0.962166 0.000000 14 O 1.366197 2.332913 2.378478 0.000000 15 H 1.968652 3.171536 3.325085 0.959002 0.000000 16 H 2.823233 4.161196 4.724426 2.799075 2.126732 17 H 4.761480 5.912940 6.685132 5.150179 4.573444 18 H 7.490377 8.156071 9.096505 8.383427 8.101908 19 H 6.355105 6.834297 7.776424 7.387048 7.274034 20 H 6.388318 7.171005 8.062241 7.152863 6.824972 16 17 18 19 20 16 H 0.000000 17 H 2.462776 0.000000 18 H 6.182515 4.057639 0.000000 19 H 5.616466 4.069017 1.782716 0.000000 20 H 4.908998 3.013602 1.783923 1.782816 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.805309 -0.138128 0.732443 2 8 0 -3.086741 0.078626 -0.473086 3 6 0 -1.724723 0.056189 -0.305809 4 6 0 -1.033367 1.253284 -0.179525 5 6 0 0.347141 1.229387 -0.048865 6 6 0 1.060706 0.028935 -0.039106 7 6 0 0.335465 -1.160542 -0.162778 8 6 0 -1.043778 -1.154874 -0.296309 9 1 0 -1.604037 -2.075183 -0.408839 10 1 0 0.873096 -2.101248 -0.160570 11 5 0 2.617789 -0.030387 0.093138 12 8 0 3.208709 -1.253925 0.179812 13 1 0 4.167337 -1.190806 0.232832 14 8 0 3.429644 1.067902 0.126982 15 1 0 2.970973 1.905593 0.039920 16 1 0 0.862091 2.180189 0.054120 17 1 0 -1.587927 2.183188 -0.196223 18 1 0 -4.862271 -0.116933 0.476487 19 1 0 -3.552242 -1.108895 1.167799 20 1 0 -3.585678 0.649691 1.458821 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2444020 0.5421564 0.4801549 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.8774326477 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.91D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 -0.000011 0.000006 Ang= -0.01 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.750011146 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0035 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 0.000027648 0.000256513 0.000086700 2 8 -0.000033611 -0.000438233 -0.000021044 3 6 -0.000071008 0.000074549 0.000033450 4 6 -0.000209406 0.000268190 -0.000122431 5 6 0.000263516 -0.000198101 -0.000059738 6 6 -0.000214098 -0.000175873 -0.000089350 7 6 -0.000016542 0.000009436 -0.000011855 8 6 0.000092742 -0.000056197 0.000080795 9 1 0.000020530 0.000060022 -0.000035077 10 1 -0.000085287 0.000120857 -0.000075367 11 5 -0.000066716 0.000311986 -0.000679372 12 8 0.000143947 0.000548836 0.000455503 13 1 0.000114684 -0.000149033 -0.000220196 14 8 0.000060280 -0.000779570 0.000398645 15 1 -0.000113597 0.000071077 0.000012942 16 1 0.000077233 0.000124107 0.000311001 17 1 0.000013904 -0.000047466 -0.000024425 18 1 -0.000024822 0.000018936 -0.000005983 19 1 0.000010140 0.000002035 -0.000033957 20 1 0.000010463 -0.000022073 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779570 RMS 0.000214002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783356 RMS 0.000194421 Search for a local minimum. Step number 10 out of a maximum of 97 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 10 DE= -2.10D-05 DEPred=-3.01D-05 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 2.6938D+00 2.2930D-01 Trust test= 6.98D-01 RLast= 7.64D-02 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00151 0.00917 0.01387 0.01493 0.01925 Eigenvalues --- 0.02051 0.02628 0.02697 0.02771 0.02826 Eigenvalues --- 0.02832 0.02839 0.02862 0.02902 0.03953 Eigenvalues --- 0.10214 0.10618 0.14586 0.15895 0.15992 Eigenvalues --- 0.15997 0.16000 0.16003 0.16011 0.16072 Eigenvalues --- 0.16121 0.22034 0.22611 0.23749 0.23902 Eigenvalues --- 0.24642 0.25002 0.25034 0.25119 0.25866 Eigenvalues --- 0.29559 0.31952 0.31974 0.32162 0.33227 Eigenvalues --- 0.33264 0.33290 0.33340 0.40611 0.43213 Eigenvalues --- 0.50260 0.50521 0.50634 0.55815 0.56254 Eigenvalues --- 0.56736 0.57817 0.59630 0.59914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.38521355D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91164 0.12005 -0.05272 0.02103 Iteration 1 RMS(Cart)= 0.01338107 RMS(Int)= 0.00008639 Iteration 2 RMS(Cart)= 0.00010384 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68356 -0.00005 0.00000 -0.00022 -0.00022 2.68334 R2 2.05549 0.00003 0.00003 -0.00007 -0.00005 2.05544 R3 2.06661 0.00002 0.00002 -0.00008 -0.00006 2.06655 R4 2.06709 0.00003 0.00002 -0.00005 -0.00003 2.06706 R5 2.59353 -0.00002 0.00000 -0.00021 -0.00020 2.59332 R6 2.62322 -0.00013 -0.00001 -0.00019 -0.00019 2.62303 R7 2.62560 0.00010 -0.00003 0.00037 0.00033 2.62593 R8 2.62083 0.00016 -0.00003 0.00046 0.00042 2.62125 R9 2.04627 0.00003 0.00001 -0.00002 -0.00001 2.04626 R10 2.63910 -0.00018 -0.00001 -0.00058 -0.00058 2.63852 R11 2.05260 0.00003 0.00001 0.00008 0.00009 2.05268 R12 2.64300 0.00015 -0.00004 0.00071 0.00067 2.64367 R13 2.95518 0.00011 -0.00004 0.00040 0.00036 2.95554 R14 2.61860 0.00000 -0.00002 0.00000 -0.00002 2.61858 R15 2.04752 0.00004 0.00001 -0.00007 -0.00006 2.04747 R16 2.04712 0.00006 0.00001 0.00010 0.00011 2.04723 R17 2.57290 0.00047 -0.00014 0.00130 0.00116 2.57407 R18 2.58174 0.00074 -0.00014 0.00155 0.00141 2.58314 R19 1.81823 0.00001 -0.00002 0.00012 0.00010 1.81833 R20 1.81225 0.00001 -0.00001 0.00004 0.00002 1.81228 A1 1.86394 0.00000 0.00003 -0.00014 -0.00012 1.86382 A2 1.93515 0.00005 -0.00003 0.00060 0.00057 1.93572 A3 1.93071 -0.00002 -0.00002 -0.00015 -0.00017 1.93054 A4 1.91329 -0.00001 0.00001 -0.00016 -0.00015 1.91314 A5 1.91488 0.00001 0.00000 0.00000 0.00000 1.91489 A6 1.90552 -0.00002 0.00002 -0.00016 -0.00014 1.90538 A7 1.97817 0.00000 0.00001 0.00038 0.00039 1.97856 A8 2.08432 -0.00012 0.00003 -0.00073 -0.00070 2.08362 A9 2.09608 0.00015 -0.00002 0.00095 0.00093 2.09701 A10 2.10246 -0.00003 -0.00002 -0.00021 -0.00022 2.10223 A11 2.08227 0.00002 0.00002 0.00012 0.00014 2.08241 A12 2.07614 0.00002 -0.00001 -0.00003 -0.00004 2.07610 A13 2.12472 -0.00004 -0.00001 -0.00011 -0.00012 2.12460 A14 2.12242 -0.00001 -0.00001 0.00005 0.00003 2.12245 A15 2.05529 0.00022 -0.00007 0.00080 0.00073 2.05601 A16 2.10545 -0.00021 0.00009 -0.00082 -0.00074 2.10472 A17 2.05497 0.00006 0.00000 0.00010 0.00010 2.05507 A18 2.14355 -0.00065 0.00014 -0.00129 -0.00116 2.14239 A19 2.08464 0.00059 -0.00013 0.00118 0.00105 2.08569 A20 2.11901 -0.00010 0.00001 -0.00029 -0.00027 2.11874 A21 2.07248 0.00022 -0.00006 0.00109 0.00103 2.07351 A22 2.09166 -0.00012 0.00004 -0.00080 -0.00076 2.09090 A23 2.08522 0.00005 0.00000 0.00024 0.00023 2.08546 A24 2.07867 0.00001 0.00000 0.00029 0.00029 2.07896 A25 2.11918 -0.00006 0.00000 -0.00051 -0.00050 2.11867 A26 2.06192 0.00058 -0.00012 0.00204 0.00192 2.06385 A27 2.16915 -0.00078 0.00018 -0.00207 -0.00188 2.16727 A28 2.05211 0.00020 -0.00007 0.00003 -0.00004 2.05207 A29 1.95732 -0.00010 -0.00003 -0.00092 -0.00095 1.95638 A30 1.99956 -0.00020 0.00002 -0.00036 -0.00034 1.99922 D1 -3.12409 0.00001 -0.00004 0.00304 0.00300 -3.12109 D2 -1.04056 0.00001 -0.00004 0.00310 0.00307 -1.03749 D3 1.07612 0.00001 -0.00005 0.00321 0.00316 1.07928 D4 -1.71102 -0.00025 0.00037 -0.01818 -0.01781 -1.72883 D5 1.45785 -0.00026 0.00055 -0.01840 -0.01785 1.44000 D6 -3.10973 0.00000 0.00006 -0.00045 -0.00040 -3.11012 D7 0.02082 -0.00003 0.00011 -0.00240 -0.00229 0.01853 D8 0.00449 0.00001 -0.00012 -0.00022 -0.00033 0.00416 D9 3.13503 -0.00002 -0.00006 -0.00216 -0.00222 3.13281 D10 3.11128 0.00004 -0.00013 0.00077 0.00064 3.11192 D11 -0.01435 -0.00001 -0.00008 -0.00041 -0.00049 -0.01483 D12 -0.00275 0.00003 0.00004 0.00056 0.00060 -0.00215 D13 -3.12838 -0.00001 0.00010 -0.00062 -0.00052 -3.12890 D14 -0.00169 -0.00005 0.00013 -0.00145 -0.00133 -0.00301 D15 -3.13544 -0.00013 0.00017 -0.00619 -0.00602 -3.14146 D16 -3.13191 -0.00002 0.00007 0.00055 0.00062 -3.13129 D17 0.01752 -0.00010 0.00011 -0.00418 -0.00408 0.01344 D18 -0.00275 0.00005 -0.00005 0.00268 0.00262 -0.00013 D19 3.13134 0.00004 -0.00017 0.00129 0.00112 3.13246 D20 3.13078 0.00013 -0.00010 0.00755 0.00745 3.13824 D21 -0.01831 0.00012 -0.00021 0.00616 0.00595 -0.01236 D22 0.00454 -0.00001 -0.00003 -0.00231 -0.00234 0.00220 D23 3.13800 -0.00001 -0.00002 -0.00251 -0.00253 3.13547 D24 -3.12981 0.00001 0.00008 -0.00096 -0.00088 -3.13069 D25 0.00365 0.00000 0.00009 -0.00116 -0.00107 0.00258 D26 3.06813 0.00010 -0.00056 0.02315 0.02259 3.09072 D27 -0.07417 -0.00002 -0.00055 0.02490 0.02434 -0.04983 D28 -0.08109 0.00008 -0.00067 0.02173 0.02106 -0.06003 D29 3.05979 -0.00004 -0.00067 0.02348 0.02281 3.08261 D30 -0.00186 -0.00003 0.00003 0.00074 0.00078 -0.00108 D31 3.12338 0.00001 -0.00002 0.00196 0.00194 3.12532 D32 -3.13523 -0.00003 0.00003 0.00093 0.00096 -3.13427 D33 -0.00999 0.00002 -0.00003 0.00215 0.00212 -0.00787 D34 3.11323 0.00018 0.00483 0.00991 0.01474 3.12798 D35 -0.02770 0.00029 0.00483 0.00828 0.01311 -0.01459 D36 -0.02582 -0.00001 -0.00193 0.01244 0.01051 -0.01531 D37 3.11507 -0.00013 -0.00193 0.01418 0.01225 3.12732 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.063304 0.001800 NO RMS Displacement 0.013376 0.001200 NO Predicted change in Energy=-1.316744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011237 0.029194 0.001101 2 8 0 -0.038949 0.133347 1.416968 3 6 0 1.202703 0.039998 1.993918 4 6 0 1.612073 -1.170011 2.537032 5 6 0 2.852016 -1.252946 3.153253 6 6 0 3.702265 -0.148703 3.238217 7 6 0 3.263400 1.055851 2.678245 8 6 0 2.026801 1.156814 2.061179 9 1 0 1.680747 2.093358 1.640732 10 1 0 3.907155 1.925181 2.739561 11 5 0 5.100158 -0.209009 3.937051 12 8 0 5.880938 0.906917 3.914431 13 1 0 6.713313 0.775678 4.378969 14 8 0 5.594173 -1.314165 4.571959 15 1 0 5.004330 -2.070337 4.572441 16 1 0 3.147674 -2.211617 3.569712 17 1 0 0.947159 -2.022633 2.478279 18 1 0 -1.037693 0.137451 -0.342042 19 1 0 0.607162 0.818008 -0.436224 20 1 0 0.379579 -0.945275 -0.305750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419963 0.000000 3 C 2.333471 1.372328 0.000000 4 C 3.241014 2.383098 1.388048 0.000000 5 C 4.447265 3.646117 2.394994 1.387107 0.000000 6 C 4.929571 4.170514 2.798518 2.429740 1.396243 7 C 4.352513 3.653401 2.397235 2.775118 2.392783 8 C 3.109509 2.393703 1.389583 2.410922 2.771380 9 H 3.132406 2.617072 2.137651 3.384914 3.854522 10 H 5.142735 4.531187 3.379935 3.858579 3.374159 11 B 6.455602 5.733973 4.362101 3.879474 2.599670 12 O 7.127572 6.471538 5.130869 4.943083 3.797206 13 H 8.058693 7.401289 6.049506 5.762038 4.530707 14 O 7.356492 6.616745 5.269256 4.474240 3.088025 15 H 7.103597 6.344123 5.055162 4.057202 2.704566 16 H 5.266397 4.504189 3.366869 2.123544 1.086233 17 H 3.356326 2.597506 2.134093 1.082833 2.162519 18 H 1.087694 2.022776 3.238144 4.125504 5.411112 19 H 1.093571 2.078591 2.620221 3.715147 4.713021 20 H 1.093839 2.075174 2.633774 3.106599 4.262899 6 7 8 9 10 6 C 0.000000 7 C 1.398972 0.000000 8 C 2.428369 1.385691 0.000000 9 H 3.415455 2.158158 1.083349 0.000000 10 H 2.142810 1.083474 2.141569 2.488494 0.000000 11 B 1.564004 2.560887 3.850959 4.718723 2.722500 12 O 2.513606 2.898594 4.283849 4.921276 2.512569 13 H 3.349956 3.856535 5.242214 5.878855 3.447251 14 O 2.591617 3.825654 5.013570 5.959715 4.086205 15 H 2.677349 4.048687 5.058321 6.080911 4.530718 16 H 2.161729 3.388871 3.857246 4.940207 4.287080 17 H 3.417562 3.857722 3.383560 4.263920 4.941162 18 H 5.947045 5.335259 4.025630 3.891899 6.094569 19 H 4.900583 4.100254 2.892609 2.663240 4.711836 20 H 4.922852 4.607076 3.568539 3.836028 5.473320 11 12 13 14 15 11 B 0.000000 12 O 1.362138 0.000000 13 H 1.940920 0.962219 0.000000 14 O 1.366941 2.334049 2.378480 0.000000 15 H 1.969123 3.172611 3.325335 0.959015 0.000000 16 H 2.820916 4.161108 4.721505 2.792002 2.114852 17 H 4.760740 5.914979 6.685185 5.145888 4.566008 18 H 7.490253 8.159479 9.097987 8.380706 8.095216 19 H 6.353527 6.837311 7.776436 7.382299 7.263907 20 H 6.389625 7.176733 8.063774 7.149833 6.815485 16 17 18 19 20 16 H 0.000000 17 H 2.463576 0.000000 18 H 6.191707 4.069375 0.000000 19 H 5.628530 4.084013 1.782575 0.000000 20 H 4.927999 3.038695 1.783893 1.782690 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.804883 -0.144885 0.732957 2 8 0 -3.087254 0.085255 -0.470513 3 6 0 -1.725150 0.059666 -0.305289 4 6 0 -1.030842 1.255788 -0.187361 5 6 0 0.349993 1.229597 -0.058227 6 6 0 1.060607 0.027850 -0.040245 7 6 0 0.332666 -1.161074 -0.157225 8 6 0 -1.046682 -1.152922 -0.289413 9 1 0 -1.608888 -2.072937 -0.394960 10 1 0 0.867440 -2.103356 -0.151083 11 5 0 2.617842 -0.032370 0.092056 12 8 0 3.212228 -1.256070 0.160493 13 1 0 4.169791 -1.190001 0.228123 14 8 0 3.427078 1.068018 0.145089 15 1 0 2.964933 1.905890 0.081032 16 1 0 0.868456 2.179794 0.032457 17 1 0 -1.583052 2.186934 -0.210979 18 1 0 -4.861937 -0.122747 0.477569 19 1 0 -3.550431 -1.119469 1.158796 20 1 0 -3.586191 0.636006 1.467032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2420698 0.5421519 0.4800219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.8287262639 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.90D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001153 -0.000029 0.000089 Ang= -0.13 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.750031794 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0035 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 0.000020733 0.000275501 0.000011986 2 8 -0.000023577 -0.000429721 0.000061334 3 6 0.000067240 0.000032081 -0.000048426 4 6 -0.000170014 0.000171670 0.000086255 5 6 0.000056518 -0.000140354 -0.000011400 6 6 -0.000071178 0.000311955 0.000082104 7 6 -0.000098691 -0.000195721 -0.000054061 8 6 0.000161682 -0.000063413 0.000015331 9 1 -0.000009440 0.000054729 0.000034502 10 1 0.000033936 0.000064330 -0.000045467 11 5 0.000251389 0.000117818 -0.000485026 12 8 -0.000168081 -0.000011182 0.000287278 13 1 0.000012931 -0.000052306 -0.000087678 14 8 -0.000011618 -0.000263023 0.000083905 15 1 -0.000041252 0.000102766 0.000081005 16 1 -0.000011284 0.000066187 0.000085328 17 1 0.000021380 -0.000033812 -0.000059418 18 1 -0.000035678 0.000023099 -0.000019059 19 1 0.000001984 0.000013934 -0.000020498 20 1 0.000013019 -0.000044537 0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485026 RMS 0.000136332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298047 RMS 0.000087817 Search for a local minimum. Step number 11 out of a maximum of 97 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 10 11 DE= -2.06D-05 DEPred=-1.32D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 2.6938D+00 1.7977D-01 Trust test= 1.57D+00 RLast= 5.99D-02 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00091 0.00870 0.01309 0.01483 0.01519 Eigenvalues --- 0.02091 0.02625 0.02771 0.02801 0.02824 Eigenvalues --- 0.02833 0.02858 0.02862 0.03080 0.04002 Eigenvalues --- 0.10212 0.10619 0.14566 0.15898 0.15960 Eigenvalues --- 0.15999 0.16000 0.16001 0.16012 0.16073 Eigenvalues --- 0.16274 0.21987 0.22365 0.22899 0.23841 Eigenvalues --- 0.24583 0.24929 0.25042 0.25278 0.25823 Eigenvalues --- 0.29207 0.31954 0.31978 0.32176 0.33223 Eigenvalues --- 0.33288 0.33293 0.33346 0.42833 0.43556 Eigenvalues --- 0.50429 0.50572 0.50647 0.55728 0.56335 Eigenvalues --- 0.57304 0.58649 0.59743 0.60058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.65568759D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11084 -0.66832 -0.20017 -0.40534 0.16300 Iteration 1 RMS(Cart)= 0.03652280 RMS(Int)= 0.00046222 Iteration 2 RMS(Cart)= 0.00066544 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68334 0.00002 -0.00043 0.00014 -0.00029 2.68305 R2 2.05544 0.00004 0.00024 -0.00012 0.00012 2.05557 R3 2.06655 0.00002 0.00011 -0.00016 -0.00004 2.06651 R4 2.06706 0.00005 0.00012 0.00007 0.00019 2.06724 R5 2.59332 -0.00001 -0.00037 -0.00018 -0.00055 2.59277 R6 2.62303 -0.00014 -0.00049 -0.00035 -0.00084 2.62219 R7 2.62593 0.00006 0.00017 0.00048 0.00065 2.62658 R8 2.62125 0.00002 0.00035 0.00018 0.00053 2.62178 R9 2.04626 0.00002 0.00006 -0.00006 0.00000 2.04626 R10 2.63852 0.00003 -0.00148 0.00026 -0.00122 2.63730 R11 2.05268 -0.00003 0.00038 -0.00039 -0.00001 2.05267 R12 2.64367 -0.00012 0.00087 -0.00012 0.00075 2.64443 R13 2.95554 -0.00001 0.00021 -0.00002 0.00019 2.95573 R14 2.61858 -0.00009 -0.00040 -0.00024 -0.00064 2.61793 R15 2.04747 0.00007 0.00002 0.00012 0.00014 2.04761 R16 2.04723 0.00004 0.00027 0.00003 0.00031 2.04754 R17 2.57407 -0.00014 0.00102 -0.00111 -0.00009 2.57398 R18 2.58314 0.00018 0.00106 0.00060 0.00166 2.58480 R19 1.81833 -0.00003 -0.00002 0.00008 0.00005 1.81838 R20 1.81228 -0.00006 -0.00014 -0.00011 -0.00025 1.81203 A1 1.86382 0.00001 0.00009 -0.00015 -0.00007 1.86376 A2 1.93572 0.00003 0.00069 0.00063 0.00132 1.93704 A3 1.93054 -0.00003 -0.00056 -0.00010 -0.00066 1.92988 A4 1.91314 -0.00002 -0.00020 -0.00037 -0.00057 1.91257 A5 1.91489 0.00001 0.00004 0.00000 0.00005 1.91493 A6 1.90538 0.00000 -0.00007 -0.00002 -0.00009 1.90529 A7 1.97856 0.00004 0.00084 0.00062 0.00146 1.98002 A8 2.08362 -0.00010 -0.00093 -0.00105 -0.00198 2.08164 A9 2.09701 0.00010 0.00158 0.00088 0.00246 2.09947 A10 2.10223 0.00000 -0.00069 0.00014 -0.00055 2.10168 A11 2.08241 -0.00002 0.00058 -0.00041 0.00018 2.08258 A12 2.07610 0.00002 -0.00023 0.00011 -0.00013 2.07597 A13 2.12460 0.00001 -0.00039 0.00032 -0.00008 2.12453 A14 2.12245 0.00000 -0.00013 0.00042 0.00027 2.12272 A15 2.05601 0.00004 0.00061 -0.00038 0.00020 2.05621 A16 2.10472 -0.00005 -0.00041 -0.00003 -0.00048 2.10424 A17 2.05507 0.00001 0.00015 -0.00025 -0.00009 2.05498 A18 2.14239 -0.00028 -0.00031 -0.00080 -0.00111 2.14128 A19 2.08569 0.00027 0.00014 0.00107 0.00120 2.08689 A20 2.11874 -0.00002 -0.00034 0.00002 -0.00032 2.11842 A21 2.07351 0.00004 0.00135 -0.00015 0.00120 2.07471 A22 2.09090 -0.00003 -0.00101 0.00012 -0.00089 2.09001 A23 2.08546 0.00003 0.00044 0.00007 0.00051 2.08597 A24 2.07896 0.00001 0.00055 0.00029 0.00084 2.07980 A25 2.11867 -0.00004 -0.00097 -0.00036 -0.00133 2.11734 A26 2.06385 0.00016 0.00212 0.00036 0.00251 2.06635 A27 2.16727 -0.00023 -0.00136 -0.00039 -0.00173 2.16554 A28 2.05207 0.00006 -0.00083 0.00003 -0.00078 2.05129 A29 1.95638 -0.00004 -0.00206 -0.00019 -0.00224 1.95413 A30 1.99922 -0.00007 -0.00012 0.00025 0.00013 1.99935 D1 -3.12109 0.00001 0.00580 0.00265 0.00845 -3.11264 D2 -1.03749 0.00001 0.00601 0.00246 0.00846 -1.02902 D3 1.07928 0.00001 0.00601 0.00279 0.00880 1.08808 D4 -1.72883 -0.00030 -0.02821 -0.03046 -0.05868 -1.78751 D5 1.44000 -0.00028 -0.02686 -0.02915 -0.05601 1.38399 D6 -3.11012 0.00001 -0.00041 0.00060 0.00018 -3.10994 D7 0.01853 0.00003 -0.00387 0.00202 -0.00186 0.01668 D8 0.00416 -0.00001 -0.00174 -0.00070 -0.00244 0.00171 D9 3.13281 0.00001 -0.00520 0.00071 -0.00448 3.12833 D10 3.11192 0.00002 -0.00014 0.00075 0.00060 3.11252 D11 -0.01483 0.00000 -0.00182 0.00056 -0.00127 -0.01610 D12 -0.00215 0.00004 0.00123 0.00210 0.00333 0.00117 D13 -3.12890 0.00002 -0.00045 0.00191 0.00146 -3.12744 D14 -0.00301 -0.00003 -0.00145 -0.00043 -0.00188 -0.00489 D15 -3.14146 -0.00004 -0.00989 -0.00099 -0.01088 3.13084 D16 -3.13129 -0.00004 0.00211 -0.00188 0.00023 -3.13107 D17 0.01344 -0.00005 -0.00633 -0.00245 -0.00878 0.00466 D18 -0.00013 0.00002 0.00497 0.00014 0.00511 0.00498 D19 3.13246 0.00005 0.00109 0.00373 0.00482 3.13728 D20 3.13824 0.00003 0.01364 0.00072 0.01436 -3.13059 D21 -0.01236 0.00006 0.00977 0.00431 0.01407 0.00171 D22 0.00220 0.00002 -0.00549 0.00129 -0.00419 -0.00200 D23 3.13547 0.00001 -0.00528 0.00017 -0.00511 3.13036 D24 -3.13069 -0.00001 -0.00173 -0.00217 -0.00390 -3.13460 D25 0.00258 -0.00001 -0.00151 -0.00329 -0.00482 -0.00224 D26 3.09072 0.00009 0.04874 0.01174 0.06048 -3.13198 D27 -0.04983 -0.00008 0.04845 0.01127 0.05972 0.00989 D28 -0.06003 0.00011 0.04479 0.01539 0.06019 0.00015 D29 3.08261 -0.00005 0.04451 0.01492 0.05942 -3.14116 D30 -0.00108 -0.00005 0.00249 -0.00241 0.00007 -0.00101 D31 3.12532 -0.00003 0.00422 -0.00222 0.00200 3.12732 D32 -3.13427 -0.00004 0.00226 -0.00128 0.00098 -3.13329 D33 -0.00787 -0.00003 0.00400 -0.00108 0.00291 -0.00496 D34 3.12798 0.00000 0.01014 0.00218 0.01235 3.14033 D35 -0.01459 0.00015 0.01048 0.00261 0.01306 -0.00153 D36 -0.01531 -0.00002 0.01488 0.00465 0.01955 0.00424 D37 3.12732 -0.00018 0.01460 0.00419 0.01879 -3.13708 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.140676 0.001800 NO RMS Displacement 0.036494 0.001200 NO Predicted change in Energy=-2.194501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007189 0.045364 -0.003211 2 8 0 -0.040422 0.106390 1.414897 3 6 0 1.200558 0.023174 1.994143 4 6 0 1.603992 -1.175722 2.564519 5 6 0 2.843184 -1.250447 3.183925 6 6 0 3.699123 -0.149752 3.243330 7 6 0 3.264675 1.045507 2.659506 8 6 0 2.028980 1.138296 2.040116 9 1 0 1.688100 2.067804 1.599876 10 1 0 3.910254 1.914586 2.704303 11 5 0 5.098488 -0.204555 3.939893 12 8 0 5.858439 0.925707 3.956505 13 1 0 6.697216 0.788825 4.407762 14 8 0 5.613652 -1.321633 4.537949 15 1 0 5.045427 -2.092984 4.497998 16 1 0 3.129919 -2.197893 3.631157 17 1 0 0.934536 -2.025935 2.525834 18 1 0 -1.034100 0.150099 -0.346292 19 1 0 0.601453 0.854758 -0.415865 20 1 0 0.397482 -0.914487 -0.337314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419809 0.000000 3 C 2.334217 1.372036 0.000000 4 C 3.268056 2.381079 1.387602 0.000000 5 C 4.467840 3.644949 2.394976 1.387388 0.000000 6 C 4.931009 4.170488 2.798785 2.429604 1.395597 7 C 4.335372 3.654403 2.397593 2.775023 2.392504 8 C 3.084748 2.395444 1.389925 2.410455 2.770799 9 H 3.087743 2.620906 2.138610 3.384977 3.854118 10 H 5.115758 4.532105 3.379973 3.858548 3.374331 11 B 6.455886 5.734168 4.362529 3.878959 2.598418 12 O 7.131616 6.475153 5.134323 4.945093 3.797932 13 H 8.059682 7.403966 6.051861 5.761764 4.528793 14 O 7.354228 6.615229 5.268287 4.471364 3.084468 15 H 7.096644 6.341027 5.052765 4.052553 2.699358 16 H 5.299272 4.502510 3.366807 2.123913 1.086226 17 H 3.401941 2.594521 2.133615 1.082834 2.162730 18 H 1.087759 2.022645 3.238432 4.146100 5.427457 19 H 1.093548 2.079362 2.618893 3.743077 4.734526 20 H 1.093937 2.074655 2.638150 3.153497 4.300401 6 7 8 9 10 6 C 0.000000 7 C 1.399371 0.000000 8 C 2.428203 1.385351 0.000000 9 H 3.415071 2.157197 1.083510 0.000000 10 H 2.143972 1.083548 2.140786 2.486203 0.000000 11 B 1.564105 2.562209 3.851530 4.719115 2.725682 12 O 2.515526 2.902441 4.287481 4.924410 2.518196 13 H 3.350431 3.860650 5.245980 5.883133 3.454890 14 O 2.591286 3.827478 5.014010 5.960748 4.091079 15 H 2.676355 4.049846 5.057797 6.081358 4.535038 16 H 2.160853 3.388497 3.856636 4.939749 4.287245 17 H 3.417280 3.857612 3.383207 4.264265 4.941098 18 H 5.947999 5.321282 4.006736 3.856881 6.071753 19 H 4.898399 4.072720 2.854832 2.591427 4.669781 20 H 4.930179 4.587298 3.539474 3.783181 5.440097 11 12 13 14 15 11 B 0.000000 12 O 1.362092 0.000000 13 H 1.939494 0.962246 0.000000 14 O 1.367818 2.334209 2.375940 0.000000 15 H 1.969888 3.172806 3.322856 0.958884 0.000000 16 H 2.818506 4.160234 4.716907 2.785504 2.105134 17 H 4.759777 5.916403 6.683786 5.141864 4.559972 18 H 7.490380 8.162274 9.098475 8.379404 8.090687 19 H 6.349654 6.838023 7.773677 7.375574 7.251493 20 H 6.395151 7.186462 8.068684 7.151391 6.809735 16 17 18 19 20 16 H 0.000000 17 H 2.463942 0.000000 18 H 6.218699 4.106064 0.000000 19 H 5.664823 4.130731 1.782251 0.000000 20 H 4.986192 3.117910 1.784055 1.782696 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.805186 -0.171543 0.730047 2 8 0 -3.087783 0.107608 -0.462960 3 6 0 -1.725696 0.072946 -0.301709 4 6 0 -1.023341 1.265805 -0.205670 5 6 0 0.358010 1.232783 -0.080672 6 6 0 1.060751 0.027611 -0.043157 7 6 0 0.325180 -1.158702 -0.142331 8 6 0 -1.054090 -1.143566 -0.271108 9 1 0 -1.621409 -2.062298 -0.360969 10 1 0 0.853287 -2.104697 -0.125833 11 5 0 2.617656 -0.038504 0.091392 12 8 0 3.214961 -1.262535 0.107773 13 1 0 4.171114 -1.195307 0.192441 14 8 0 3.425317 1.060546 0.194830 15 1 0 2.960530 1.899166 0.182680 16 1 0 0.883997 2.181072 -0.017651 17 1 0 -1.569397 2.200062 -0.244603 18 1 0 -4.862162 -0.145236 0.474452 19 1 0 -3.546930 -1.159968 1.120132 20 1 0 -3.591042 0.582774 1.492837 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2399400 0.5421655 0.4797902 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.8073065868 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.87D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004545 -0.000018 0.000484 Ang= -0.52 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.750063171 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0035 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 0.000063721 0.000378547 -0.000149358 2 8 -0.000022980 -0.000552959 0.000073351 3 6 0.000070422 0.000158144 -0.000059137 4 6 -0.000161482 -0.000102408 0.000345694 5 6 -0.000312020 -0.000199352 0.000136257 6 6 0.000308413 0.000779916 0.000086606 7 6 -0.000118856 -0.000277622 0.000007895 8 6 0.000209098 0.000041488 -0.000284344 9 1 -0.000020332 0.000022140 0.000156528 10 1 0.000134737 -0.000051050 -0.000011947 11 5 0.000080424 -0.000373580 0.000101361 12 8 -0.000142906 -0.000156103 0.000004785 13 1 0.000032213 0.000090397 -0.000036478 14 8 -0.000071764 0.000268402 -0.000205080 15 1 -0.000009276 0.000028934 0.000091428 16 1 0.000008215 -0.000041474 -0.000196298 17 1 0.000039153 0.000017437 -0.000085636 18 1 0.000013793 0.000022574 0.000004972 19 1 -0.000082892 -0.000053278 -0.000012159 20 1 -0.000017681 -0.000000152 0.000031560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779916 RMS 0.000191610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409989 RMS 0.000115287 Search for a local minimum. Step number 12 out of a maximum of 97 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 10 11 12 DE= -3.14D-05 DEPred=-2.19D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.6938D+00 4.5572D-01 Trust test= 1.43D+00 RLast= 1.52D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00045 0.00733 0.01146 0.01482 0.01501 Eigenvalues --- 0.02101 0.02624 0.02769 0.02793 0.02820 Eigenvalues --- 0.02832 0.02854 0.02862 0.03499 0.04038 Eigenvalues --- 0.10214 0.10619 0.14779 0.15901 0.15935 Eigenvalues --- 0.15999 0.16000 0.16002 0.16027 0.16075 Eigenvalues --- 0.16834 0.22040 0.22468 0.23837 0.23874 Eigenvalues --- 0.24568 0.24957 0.25100 0.25794 0.26919 Eigenvalues --- 0.30340 0.31963 0.32030 0.32231 0.33252 Eigenvalues --- 0.33287 0.33310 0.33355 0.42929 0.44492 Eigenvalues --- 0.50470 0.50645 0.51003 0.55716 0.56444 Eigenvalues --- 0.57841 0.59639 0.59949 0.63329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.38252611D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10613 1.17295 -0.86909 -0.25323 -0.15676 Iteration 1 RMS(Cart)= 0.04810240 RMS(Int)= 0.00080039 Iteration 2 RMS(Cart)= 0.00116664 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68305 0.00011 -0.00043 0.00010 -0.00032 2.68273 R2 2.05557 -0.00001 0.00003 0.00007 0.00010 2.05567 R3 2.06651 -0.00008 -0.00006 -0.00016 -0.00022 2.06628 R4 2.06724 -0.00001 0.00000 0.00012 0.00012 2.06736 R5 2.59277 0.00005 -0.00050 -0.00018 -0.00068 2.59209 R6 2.62219 0.00006 -0.00048 -0.00041 -0.00089 2.62130 R7 2.62658 0.00013 0.00046 0.00045 0.00090 2.62748 R8 2.62178 -0.00005 0.00055 0.00014 0.00069 2.62247 R9 2.04626 -0.00003 -0.00004 -0.00005 -0.00009 2.04617 R10 2.63730 0.00041 -0.00147 0.00001 -0.00146 2.63584 R11 2.05267 -0.00004 0.00025 -0.00017 0.00008 2.05275 R12 2.64443 -0.00030 0.00120 -0.00022 0.00098 2.64541 R13 2.95573 -0.00011 0.00037 -0.00029 0.00009 2.95582 R14 2.61793 -0.00004 -0.00036 -0.00044 -0.00081 2.61713 R15 2.04761 0.00004 -0.00012 0.00023 0.00011 2.04771 R16 2.04754 -0.00004 0.00020 0.00009 0.00029 2.04783 R17 2.57398 -0.00012 0.00124 -0.00081 0.00043 2.57441 R18 2.58480 -0.00032 0.00120 0.00020 0.00141 2.58621 R19 1.81838 0.00000 0.00009 -0.00001 0.00008 1.81846 R20 1.81203 -0.00002 -0.00011 -0.00017 -0.00028 1.81175 A1 1.86376 -0.00002 -0.00011 -0.00010 -0.00021 1.86355 A2 1.93704 0.00008 0.00104 0.00096 0.00200 1.93905 A3 1.92988 -0.00004 -0.00051 -0.00049 -0.00100 1.92889 A4 1.91257 -0.00004 -0.00032 -0.00052 -0.00084 1.91173 A5 1.91493 0.00001 0.00003 0.00002 0.00005 1.91498 A6 1.90529 0.00002 -0.00013 0.00011 -0.00002 1.90527 A7 1.98002 0.00019 0.00114 0.00119 0.00233 1.98235 A8 2.08164 -0.00013 -0.00135 -0.00136 -0.00272 2.07892 A9 2.09947 0.00010 0.00194 0.00144 0.00337 2.10285 A10 2.10168 0.00003 -0.00061 -0.00013 -0.00075 2.10094 A11 2.08258 -0.00006 0.00043 -0.00010 0.00033 2.08292 A12 2.07597 0.00001 -0.00026 -0.00004 -0.00030 2.07567 A13 2.12453 0.00006 -0.00020 0.00016 -0.00006 2.12447 A14 2.12272 0.00000 0.00012 0.00017 0.00026 2.12298 A15 2.05621 -0.00007 0.00021 -0.00008 0.00007 2.05628 A16 2.10424 0.00007 -0.00028 -0.00010 -0.00043 2.10381 A17 2.05498 -0.00004 -0.00005 -0.00014 -0.00019 2.05479 A18 2.14128 0.00009 0.00006 -0.00079 -0.00073 2.14055 A19 2.08689 -0.00005 -0.00003 0.00095 0.00092 2.08781 A20 2.11842 0.00010 -0.00025 0.00004 -0.00022 2.11820 A21 2.07471 -0.00016 0.00121 -0.00006 0.00115 2.07587 A22 2.09001 0.00007 -0.00097 0.00002 -0.00094 2.08908 A23 2.08597 -0.00002 0.00039 0.00015 0.00053 2.08649 A24 2.07980 0.00004 0.00069 0.00058 0.00127 2.08107 A25 2.11734 -0.00002 -0.00106 -0.00073 -0.00178 2.11556 A26 2.06635 -0.00030 0.00207 0.00045 0.00252 2.06888 A27 2.16554 0.00025 -0.00102 -0.00045 -0.00147 2.16407 A28 2.05129 0.00005 -0.00104 0.00000 -0.00105 2.05024 A29 1.95413 0.00019 -0.00199 -0.00028 -0.00227 1.95187 A30 1.99935 0.00004 0.00065 -0.00005 0.00059 1.99995 D1 -3.11264 0.00000 0.00749 0.00371 0.01121 -3.10143 D2 -1.02902 -0.00002 0.00762 0.00356 0.01118 -1.01784 D3 1.08808 0.00002 0.00781 0.00402 0.01183 1.09991 D4 -1.78751 -0.00038 -0.03702 -0.04291 -0.07994 -1.86744 D5 1.38399 -0.00037 -0.03568 -0.04100 -0.07668 1.30731 D6 -3.10994 0.00000 -0.00064 0.00048 -0.00018 -3.11011 D7 0.01668 0.00007 -0.00415 0.00175 -0.00241 0.01426 D8 0.00171 -0.00001 -0.00195 -0.00141 -0.00336 -0.00165 D9 3.12833 0.00006 -0.00546 -0.00014 -0.00559 3.12273 D10 3.11252 0.00001 -0.00024 0.00083 0.00057 3.11309 D11 -0.01610 0.00005 -0.00162 0.00065 -0.00098 -0.01708 D12 0.00117 0.00003 0.00112 0.00279 0.00391 0.00508 D13 -3.12744 0.00006 -0.00026 0.00261 0.00235 -3.12509 D14 -0.00489 0.00000 -0.00123 -0.00091 -0.00214 -0.00703 D15 3.13084 0.00011 -0.01072 -0.00183 -0.01255 3.11828 D16 -3.13107 -0.00007 0.00238 -0.00222 0.00016 -3.13091 D17 0.00466 0.00004 -0.00711 -0.00314 -0.01025 -0.00560 D18 0.00498 -0.00001 0.00506 0.00178 0.00684 0.01182 D19 3.13728 0.00006 0.00188 0.00458 0.00646 -3.13944 D20 -3.13059 -0.00012 0.01480 0.00273 0.01753 -3.11306 D21 0.00171 -0.00006 0.01163 0.00553 0.01715 0.01887 D22 -0.00200 0.00002 -0.00590 -0.00037 -0.00627 -0.00826 D23 3.13036 0.00004 -0.00623 -0.00067 -0.00690 3.12346 D24 -3.13460 -0.00004 -0.00282 -0.00307 -0.00589 -3.14049 D25 -0.00224 -0.00002 -0.00315 -0.00337 -0.00653 -0.00877 D26 -3.13198 -0.00007 0.05790 0.01783 0.07572 -3.05626 D27 0.00989 -0.00007 0.06106 0.01624 0.07731 0.08720 D28 0.00015 -0.00001 0.05466 0.02067 0.07533 0.07548 D29 -3.14116 -0.00001 0.05783 0.01909 0.07692 -3.06424 D30 -0.00101 -0.00003 0.00291 -0.00189 0.00102 0.00001 D31 3.12732 -0.00007 0.00434 -0.00170 0.00263 3.12995 D32 -3.13329 -0.00005 0.00323 -0.00158 0.00165 -3.13164 D33 -0.00496 -0.00008 0.00466 -0.00139 0.00326 -0.00170 D34 3.14033 0.00001 0.01258 0.00224 0.01481 -3.12804 D35 -0.00153 0.00002 0.00961 0.00372 0.01333 0.01180 D36 0.00424 -0.00007 0.02737 0.00116 0.02853 0.03277 D37 -3.13708 -0.00008 0.03052 -0.00041 0.03011 -3.10697 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.182346 0.001800 NO RMS Displacement 0.048054 0.001200 NO Predicted change in Energy=-2.469551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002184 0.068025 -0.008734 2 8 0 -0.041334 0.069214 1.410364 3 6 0 1.198245 -0.000354 1.993545 4 6 0 1.593195 -1.183565 2.600311 5 6 0 2.830947 -1.247500 3.224603 6 6 0 3.694519 -0.152471 3.250993 7 6 0 3.266345 1.029760 2.635615 8 6 0 2.032598 1.111735 2.011784 9 1 0 1.699106 2.031325 1.545451 10 1 0 3.914609 1.897741 2.659326 11 5 0 5.095445 -0.199271 3.945100 12 8 0 5.828678 0.947106 4.009138 13 1 0 6.675651 0.806405 4.443697 14 8 0 5.639121 -1.327993 4.495888 15 1 0 5.101953 -2.116485 4.401505 16 1 0 3.105861 -2.179112 3.710921 17 1 0 0.917657 -2.029681 2.587399 18 1 0 -1.029876 0.167484 -0.351219 19 1 0 0.591767 0.904604 -0.386818 20 1 0 0.421465 -0.869865 -0.379840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419638 0.000000 3 C 2.335558 1.371677 0.000000 4 C 3.304366 2.378469 1.387133 0.000000 5 C 4.495744 3.643515 2.395119 1.387753 0.000000 6 C 4.933565 4.170571 2.799232 2.429425 1.394827 7 C 4.312865 3.655767 2.398004 2.774795 2.392153 8 C 3.051584 2.397864 1.390402 2.409946 2.770250 9 H 3.027281 2.626264 2.139946 3.385183 3.853740 10 H 5.080126 4.533531 3.380038 3.858353 3.374374 11 B 6.456786 5.734412 4.363061 3.878537 2.597278 12 O 7.135478 6.479303 5.138210 4.946097 3.797129 13 H 8.059953 7.406919 6.054426 5.761025 4.526197 14 O 7.352878 6.613639 5.267421 4.470300 3.083583 15 H 7.090452 6.338581 5.051259 4.052902 2.701425 16 H 5.342790 4.500263 3.366803 2.124318 1.086270 17 H 3.462136 2.590451 2.132970 1.082789 2.162988 18 H 1.087813 2.022386 3.238922 4.173411 5.449279 19 H 1.093430 2.080518 2.617803 3.779715 4.763175 20 H 1.094000 2.073857 2.644314 3.217555 4.352037 6 7 8 9 10 6 C 0.000000 7 C 1.399891 0.000000 8 C 2.428135 1.384925 0.000000 9 H 3.414603 2.155882 1.083665 0.000000 10 H 2.145198 1.083604 2.139879 2.483348 0.000000 11 B 1.564151 2.563372 3.851945 4.719004 2.728561 12 O 2.517636 2.908427 4.292640 4.929366 2.527718 13 H 3.350990 3.865542 5.250273 5.887806 3.463863 14 O 2.590963 3.827490 5.012988 5.959347 4.092952 15 H 2.676172 4.048047 5.055008 6.077889 4.534201 16 H 2.159937 3.388053 3.855987 4.939231 4.287266 17 H 3.416905 3.857310 3.382739 4.264750 4.940803 18 H 5.949640 5.303038 3.981725 3.810329 6.041945 19 H 4.896748 4.037837 2.805741 2.495869 4.615906 20 H 4.940697 4.560142 3.498907 3.708911 5.394277 11 12 13 14 15 11 B 0.000000 12 O 1.362319 0.000000 13 H 1.938307 0.962289 0.000000 14 O 1.368563 2.334295 2.373347 0.000000 15 H 1.970802 3.172960 3.319879 0.958737 0.000000 16 H 2.816568 4.156430 4.711016 2.785316 2.113105 17 H 4.758957 5.916142 6.681596 5.140712 4.561452 18 H 7.490823 8.164576 9.098054 8.378927 8.087288 19 H 6.345641 6.837505 7.768987 7.368926 7.238562 20 H 6.403194 7.197393 8.074109 7.155874 6.806048 16 17 18 19 20 16 H 0.000000 17 H 2.464319 0.000000 18 H 6.253943 4.154021 0.000000 19 H 5.711517 4.190727 1.781668 0.000000 20 H 5.065020 3.224265 1.784182 1.782637 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.805985 -0.209161 0.723677 2 8 0 -3.088418 0.138070 -0.451016 3 6 0 -1.726338 0.091302 -0.295942 4 6 0 -1.013624 1.279396 -0.228034 5 6 0 0.368387 1.237515 -0.109071 6 6 0 1.061139 0.028447 -0.047500 7 6 0 0.315768 -1.154010 -0.124393 8 6 0 -1.063476 -1.129957 -0.247377 9 1 0 -1.637104 -2.046674 -0.317444 10 1 0 0.835647 -2.104324 -0.095647 11 5 0 2.617501 -0.046215 0.089357 12 8 0 3.217270 -1.268422 0.040368 13 1 0 4.171531 -1.203290 0.145932 14 8 0 3.423972 1.046416 0.258845 15 1 0 2.956989 1.881686 0.317402 16 1 0 0.903540 2.182377 -0.080270 17 1 0 -1.551952 2.217107 -0.285752 18 1 0 -4.862650 -0.176224 0.467334 19 1 0 -3.543178 -1.214972 1.062598 20 1 0 -3.598149 0.505684 1.525324 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2370449 0.5420176 0.4795822 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.7629696399 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.91D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006416 0.000007 0.000660 Ang= -0.74 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.750097916 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0035 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 0.000070588 0.000562183 -0.000305850 2 8 0.000110142 -0.000776566 0.000067372 3 6 0.000013051 0.000304977 -0.000149516 4 6 -0.000154882 -0.000298261 0.000662308 5 6 -0.000814612 -0.000450896 0.000317987 6 6 0.000728064 0.001425615 0.000131275 7 6 -0.000119779 -0.000433691 0.000075977 8 6 0.000269460 0.000148087 -0.000544828 9 1 -0.000010689 -0.000009848 0.000302773 10 1 0.000252082 -0.000146928 0.000000310 11 5 0.000124019 -0.000586972 0.000490351 12 8 -0.000321409 -0.000468400 -0.000219642 13 1 0.000030846 0.000215613 -0.000004814 14 8 0.000055780 0.000705747 -0.000295325 15 1 -0.000265287 -0.000061781 -0.000042952 16 1 0.000181157 -0.000094471 -0.000444811 17 1 0.000061276 0.000035929 -0.000108232 18 1 0.000062558 0.000014933 0.000024255 19 1 -0.000243667 -0.000148004 -0.000060056 20 1 -0.000028699 0.000062735 0.000103417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425615 RMS 0.000366751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784889 RMS 0.000229560 Search for a local minimum. Step number 13 out of a maximum of 97 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 9 10 11 12 13 DE= -3.47D-05 DEPred=-2.47D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.6938D+00 5.9515D-01 Trust test= 1.41D+00 RLast= 1.98D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00002 0.00681 0.01106 0.01519 0.01585 Eigenvalues --- 0.02112 0.02633 0.02769 0.02792 0.02821 Eigenvalues --- 0.02832 0.02855 0.02866 0.03627 0.05057 Eigenvalues --- 0.10249 0.10627 0.14756 0.15916 0.15988 Eigenvalues --- 0.16000 0.16000 0.16011 0.16071 0.16571 Eigenvalues --- 0.18082 0.22038 0.22597 0.23620 0.23888 Eigenvalues --- 0.24575 0.24955 0.25536 0.25764 0.28929 Eigenvalues --- 0.31562 0.31960 0.32120 0.33082 0.33271 Eigenvalues --- 0.33288 0.33349 0.36131 0.43037 0.47137 Eigenvalues --- 0.50498 0.50657 0.51686 0.55769 0.56480 Eigenvalues --- 0.57971 0.59823 0.60162 1.04269 Eigenvalue 1 is 2.13D-05 Eigenvector: D4 D27 D29 D5 D26 1 -0.40627 0.39008 0.38940 -0.38900 0.37950 D28 D37 D36 D20 D21 1 0.37882 0.15415 0.14370 0.08425 0.08362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.38515289D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.69680 2.82167 -0.17021 -0.79731 -0.15735 Iteration 1 RMS(Cart)= 0.00456553 RMS(Int)= 0.00001417 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68273 0.00023 -0.00002 -0.00010 -0.00012 2.68261 R2 2.05567 -0.00007 -0.00007 0.00014 0.00007 2.05574 R3 2.06628 -0.00022 0.00028 -0.00003 0.00024 2.06653 R4 2.06736 -0.00010 -0.00002 0.00022 0.00020 2.06756 R5 2.59209 0.00008 0.00031 -0.00036 -0.00005 2.59204 R6 2.62130 0.00029 0.00034 -0.00069 -0.00035 2.62096 R7 2.62748 0.00029 -0.00048 0.00037 -0.00011 2.62737 R8 2.62247 -0.00018 -0.00015 0.00033 0.00019 2.62266 R9 2.04617 -0.00007 0.00014 -0.00015 -0.00001 2.04617 R10 2.63584 0.00078 0.00043 -0.00065 -0.00021 2.63563 R11 2.05275 -0.00007 -0.00004 0.00003 -0.00001 2.05274 R12 2.64541 -0.00054 -0.00012 0.00032 0.00020 2.64561 R13 2.95582 -0.00036 0.00043 0.00024 0.00067 2.95649 R14 2.61713 0.00004 0.00059 -0.00081 -0.00022 2.61691 R15 2.04771 0.00003 -0.00008 0.00010 0.00002 2.04774 R16 2.04783 -0.00014 -0.00003 0.00023 0.00019 2.04802 R17 2.57441 -0.00038 0.00039 0.00014 0.00053 2.57494 R18 2.58621 -0.00075 0.00090 -0.00044 0.00046 2.58667 R19 1.81846 -0.00001 0.00001 0.00001 0.00003 1.81849 R20 1.81175 0.00020 0.00021 -0.00063 -0.00042 1.81133 A1 1.86355 -0.00005 0.00017 -0.00002 0.00015 1.86370 A2 1.93905 0.00025 -0.00132 0.00056 -0.00076 1.93829 A3 1.92889 -0.00013 0.00076 -0.00035 0.00041 1.92930 A4 1.91173 -0.00012 0.00064 -0.00036 0.00028 1.91200 A5 1.91498 0.00002 -0.00002 0.00002 0.00000 1.91498 A6 1.90527 0.00002 -0.00020 0.00014 -0.00006 1.90521 A7 1.98235 0.00063 -0.00189 0.00065 -0.00124 1.98111 A8 2.07892 -0.00031 0.00165 -0.00129 0.00036 2.07928 A9 2.10285 0.00027 -0.00197 0.00165 -0.00033 2.10252 A10 2.10094 0.00004 0.00040 -0.00041 -0.00002 2.10092 A11 2.08292 -0.00010 -0.00019 0.00015 -0.00003 2.08288 A12 2.07567 0.00002 0.00032 -0.00038 -0.00007 2.07559 A13 2.12447 0.00009 -0.00012 0.00023 0.00010 2.12457 A14 2.12298 -0.00002 -0.00011 0.00030 0.00015 2.12313 A15 2.05628 0.00001 0.00084 -0.00178 -0.00099 2.05529 A16 2.10381 0.00002 -0.00055 0.00141 0.00081 2.10462 A17 2.05479 0.00000 0.00032 -0.00059 -0.00027 2.05452 A18 2.14055 0.00005 -0.00113 0.00202 0.00089 2.14144 A19 2.08781 -0.00005 0.00079 -0.00142 -0.00062 2.08718 A20 2.11820 0.00015 -0.00026 0.00036 0.00009 2.11829 A21 2.07587 -0.00033 0.00046 -0.00023 0.00024 2.07610 A22 2.08908 0.00018 -0.00020 -0.00013 -0.00033 2.08874 A23 2.08649 -0.00006 -0.00007 0.00015 0.00006 2.08656 A24 2.08107 0.00010 -0.00090 0.00082 -0.00007 2.08100 A25 2.11556 -0.00004 0.00099 -0.00097 0.00002 2.11558 A26 2.06888 -0.00055 0.00050 -0.00053 -0.00003 2.06885 A27 2.16407 0.00021 -0.00133 0.00266 0.00133 2.16539 A28 2.05024 0.00034 0.00084 -0.00213 -0.00129 2.04894 A29 1.95187 0.00039 0.00031 -0.00092 -0.00061 1.95126 A30 1.99995 -0.00031 -0.00116 0.00391 0.00275 2.00269 D1 -3.10143 -0.00008 -0.00625 0.01139 0.00514 -3.09630 D2 -1.01784 -0.00011 -0.00612 0.01125 0.00513 -1.01271 D3 1.09991 0.00000 -0.00675 0.01157 0.00482 1.10473 D4 -1.86744 -0.00050 0.05104 -0.05827 -0.00723 -1.87467 D5 1.30731 -0.00046 0.04848 -0.05619 -0.00770 1.29961 D6 -3.11011 0.00000 0.00008 -0.00024 -0.00017 -3.11029 D7 0.01426 0.00013 -0.00049 -0.00030 -0.00080 0.01347 D8 -0.00165 -0.00003 0.00257 -0.00227 0.00030 -0.00135 D9 3.12273 0.00010 0.00201 -0.00233 -0.00033 3.12241 D10 3.11309 -0.00001 0.00034 0.00053 0.00086 3.11395 D11 -0.01708 0.00007 -0.00032 0.00057 0.00024 -0.01684 D12 0.00508 0.00003 -0.00228 0.00265 0.00037 0.00545 D13 -3.12509 0.00011 -0.00293 0.00269 -0.00025 -3.12534 D14 -0.00703 0.00003 0.00013 -0.00115 -0.00102 -0.00805 D15 3.11828 0.00027 0.00269 -0.00570 -0.00302 3.11526 D16 -3.13091 -0.00010 0.00070 -0.00108 -0.00038 -3.13129 D17 -0.00560 0.00014 0.00326 -0.00563 -0.00238 -0.00797 D18 0.01182 -0.00004 -0.00301 0.00403 0.00103 0.01285 D19 -3.13944 0.00006 -0.00431 0.00511 0.00080 -3.13864 D20 -3.11306 -0.00028 -0.00562 0.00873 0.00310 -3.10995 D21 0.01887 -0.00018 -0.00692 0.00981 0.00287 0.02174 D22 -0.00826 0.00004 0.00330 -0.00364 -0.00034 -0.00861 D23 3.12346 0.00007 0.00323 -0.00419 -0.00097 3.12249 D24 -3.14049 -0.00006 0.00457 -0.00470 -0.00013 -3.14062 D25 -0.00877 -0.00003 0.00450 -0.00525 -0.00076 -0.00953 D26 -3.05626 -0.00017 -0.03494 0.03775 0.00281 -3.05345 D27 0.08720 -0.00007 -0.03713 0.03851 0.00138 0.08858 D28 0.07548 -0.00006 -0.03627 0.03885 0.00258 0.07807 D29 -3.06424 0.00004 -0.03846 0.03961 0.00115 -3.06309 D30 0.00001 -0.00003 -0.00072 0.00038 -0.00034 -0.00033 D31 3.12995 -0.00012 -0.00006 0.00035 0.00029 3.13024 D32 -3.13164 -0.00007 -0.00065 0.00093 0.00029 -3.13135 D33 -0.00170 -0.00015 0.00002 0.00090 0.00092 -0.00078 D34 -3.12804 0.00002 -0.00324 0.00794 0.00471 -3.12334 D35 0.01180 -0.00007 -0.00119 0.00724 0.00604 0.01785 D36 0.03277 -0.00011 -0.01385 0.01387 0.00003 0.03280 D37 -3.10697 -0.00001 -0.01601 0.01462 -0.00139 -3.10836 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.014298 0.001800 NO RMS Displacement 0.004566 0.001200 NO Predicted change in Energy=-1.072173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000389 0.071622 -0.008963 2 8 0 -0.042457 0.065031 1.409976 3 6 0 1.196831 -0.003847 1.993795 4 6 0 1.591942 -1.186024 2.602052 5 6 0 2.829682 -1.248780 3.226709 6 6 0 3.693481 -0.154024 3.250944 7 6 0 3.264878 1.027328 2.633937 8 6 0 2.030994 1.108337 2.010507 9 1 0 1.697346 2.027239 1.542691 10 1 0 3.912623 1.895741 2.656475 11 5 0 5.095237 -0.198751 3.944309 12 8 0 5.826628 0.949130 4.008488 13 1 0 6.675746 0.808233 4.438806 14 8 0 5.642106 -1.325704 4.496157 15 1 0 5.108610 -2.116748 4.404618 16 1 0 3.102650 -2.179167 3.716441 17 1 0 0.916358 -2.032119 2.590537 18 1 0 -1.027156 0.175050 -0.353160 19 1 0 0.596234 0.909423 -0.380450 20 1 0 0.422424 -0.864869 -0.384839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419577 0.000000 3 C 2.334539 1.371651 0.000000 4 C 3.306749 2.378539 1.386950 0.000000 5 C 4.496925 3.643598 2.395023 1.387853 0.000000 6 C 4.931793 4.170658 2.799328 2.429517 1.394714 7 C 4.308162 3.655484 2.397899 2.774646 2.391954 8 C 3.046236 2.397567 1.390346 2.409728 2.770028 9 H 3.019002 2.625793 2.139935 3.385028 3.853622 10 H 5.073818 4.532982 3.379809 3.858212 3.374306 11 B 6.454988 5.734835 4.363492 3.879361 2.598125 12 O 7.131904 6.479202 5.138304 4.946667 3.797851 13 H 8.055807 7.406782 6.054425 5.761579 4.526885 14 O 7.354344 6.616111 5.269686 4.473362 3.086607 15 H 7.097220 6.345198 5.057512 4.059857 2.708200 16 H 5.345422 4.499767 3.366254 2.123778 1.086264 17 H 3.467500 2.590577 2.132757 1.082785 2.163133 18 H 1.087851 2.022470 3.238259 4.176778 5.451418 19 H 1.093559 2.080035 2.613774 3.778578 4.760013 20 H 1.094107 2.074172 2.645555 3.223729 4.357242 6 7 8 9 10 6 C 0.000000 7 C 1.399997 0.000000 8 C 2.428189 1.384810 0.000000 9 H 3.414761 2.155874 1.083768 0.000000 10 H 2.145449 1.083615 2.139581 2.482994 0.000000 11 B 1.564505 2.563310 3.851968 4.718947 2.728367 12 O 2.518162 2.908276 4.292332 4.928838 2.527336 13 H 3.351248 3.865175 5.249802 5.887098 3.463268 14 O 2.592398 3.828294 5.014294 5.960396 4.093073 15 H 2.680641 4.052144 5.060105 6.082760 4.537230 16 H 2.160318 3.388177 3.855690 4.939020 4.287710 17 H 3.416985 3.857155 3.382501 4.264541 4.940651 18 H 5.948300 5.298177 3.976208 3.801022 6.034907 19 H 4.889875 4.027665 2.795492 2.482022 4.603713 20 H 4.942067 4.557737 3.495529 3.702038 5.389995 11 12 13 14 15 11 B 0.000000 12 O 1.362601 0.000000 13 H 1.938183 0.962303 0.000000 14 O 1.368804 2.333825 2.371791 0.000000 15 H 1.972505 3.173654 3.318524 0.958514 0.000000 16 H 2.818577 4.158316 4.713108 2.790196 2.121641 17 H 4.759934 5.916856 6.682384 5.144230 4.568700 18 H 7.489437 8.160731 9.093875 8.381360 8.095456 19 H 6.338187 6.827985 7.758604 7.364639 7.239897 20 H 6.404718 7.197036 8.072847 7.161115 6.816629 16 17 18 19 20 16 H 0.000000 17 H 2.463565 0.000000 18 H 6.257738 4.161033 0.000000 19 H 5.710168 4.193079 1.781977 0.000000 20 H 5.072621 3.234085 1.784298 1.782790 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.804375 -0.215468 0.723227 2 8 0 -3.089044 0.141888 -0.449717 3 6 0 -1.726899 0.094580 -0.295613 4 6 0 -1.013463 1.281988 -0.227049 5 6 0 0.368680 1.239046 -0.108842 6 6 0 1.060654 0.029652 -0.047482 7 6 0 0.314253 -1.152234 -0.125088 8 6 0 -1.064853 -1.127099 -0.248111 9 1 0 -1.639246 -2.043437 -0.318463 10 1 0 0.833174 -2.103118 -0.097474 11 5 0 2.617238 -0.047368 0.089594 12 8 0 3.215606 -1.270423 0.036933 13 1 0 4.169443 -1.206634 0.147171 14 8 0 3.426750 1.042988 0.261174 15 1 0 2.964397 1.880448 0.321508 16 1 0 0.903810 2.183985 -0.082476 17 1 0 -1.551213 2.220058 -0.284258 18 1 0 -4.861360 -0.186578 0.467556 19 1 0 -3.535743 -1.221961 1.055913 20 1 0 -3.599925 0.495666 1.529179 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2364636 0.5419991 0.4795451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.7504095987 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.91D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001040 -0.000053 0.000136 Ang= -0.12 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) = -522.750092953 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0035 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 0.000042002 0.000699494 -0.000426053 2 8 0.000190163 -0.000926094 0.000048407 3 6 -0.000025494 0.000370382 -0.000179129 4 6 -0.000167382 -0.000303069 0.000748549 5 6 -0.000967783 -0.000587967 0.000414434 6 6 0.000916207 0.001499354 0.000218947 7 6 -0.000081297 -0.000395549 0.000095818 8 6 0.000311346 0.000237383 -0.000580290 9 1 0.000025856 -0.000047884 0.000370063 10 1 0.000288306 -0.000183373 -0.000007474 11 5 0.000109378 -0.000573091 0.000719539 12 8 -0.000402849 -0.000667450 -0.000419387 13 1 -0.000014165 0.000249162 0.000066273 14 8 0.000154772 0.000951855 -0.000362706 15 1 -0.000509030 -0.000145497 -0.000173828 16 1 0.000372404 -0.000085611 -0.000504540 17 1 0.000074264 0.000029508 -0.000091012 18 1 0.000089884 0.000015119 0.000019431 19 1 -0.000363489 -0.000248986 -0.000137810 20 1 -0.000043092 0.000112315 0.000180770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499354 RMS 0.000441437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001087085 RMS 0.000308224 Search for a local minimum. Step number 14 out of a maximum of 97 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 9 10 11 12 13 14 DE= 4.96D-06 DEPred=-1.07D-05 R=-4.63D-01 Trust test=-4.63D-01 RLast= 1.80D-02 DXMaxT set to 8.01D-01 ITU= -1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00007 0.00567 0.01036 0.01198 0.01460 Eigenvalues --- 0.02114 0.02640 0.02763 0.02775 0.02820 Eigenvalues --- 0.02831 0.02843 0.02861 0.03372 0.03963 Eigenvalues --- 0.10186 0.10646 0.14107 0.15013 0.15954 Eigenvalues --- 0.15997 0.16000 0.16013 0.16066 0.16375 Eigenvalues --- 0.16509 0.21900 0.22042 0.23198 0.23827 Eigenvalues --- 0.24568 0.24826 0.25275 0.25393 0.27099 Eigenvalues --- 0.30550 0.31957 0.32101 0.32362 0.33253 Eigenvalues --- 0.33280 0.33316 0.33399 0.42332 0.44308 Eigenvalues --- 0.50360 0.50544 0.51668 0.55493 0.56369 Eigenvalues --- 0.57159 0.58130 0.59723 0.59993 Eigenvalue 1 is 6.70D-05 Eigenvector: D4 D5 D29 D27 D28 1 -0.42583 -0.40041 0.39611 0.38881 0.36925 D26 D37 D36 D34 D35 1 0.36195 0.15603 0.12946 0.10934 0.08428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.58536321D-05. EnCoef did 3 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.36977 0.51226 0.00000 0.00000 0.11797 Iteration 1 RMS(Cart)= 0.15080065 RMS(Int)= 0.23052165 Iteration 2 RMS(Cart)= 0.13312825 RMS(Int)= 0.17581380 Iteration 3 RMS(Cart)= 0.12326498 RMS(Int)= 0.12329230 Iteration 4 RMS(Cart)= 0.12122900 RMS(Int)= 0.07165154 Iteration 5 RMS(Cart)= 0.12173181 RMS(Int)= 0.02444629 Iteration 6 RMS(Cart)= 0.07116091 RMS(Int)= 0.00317890 Iteration 7 RMS(Cart)= 0.00434790 RMS(Int)= 0.00063880 Iteration 8 RMS(Cart)= 0.00001083 RMS(Int)= 0.00063877 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68261 0.00036 0.00017 0.00013 0.00030 2.68292 R2 2.05574 -0.00009 -0.00007 -0.00011 -0.00017 2.05557 R3 2.06653 -0.00034 -0.00011 -0.01096 -0.01107 2.05545 R4 2.06756 -0.00018 -0.00016 -0.00295 -0.00311 2.06445 R5 2.59204 0.00019 0.00020 -0.00873 -0.00853 2.58352 R6 2.62096 0.00042 0.00044 -0.00509 -0.00452 2.61644 R7 2.62737 0.00044 -0.00016 0.01782 0.01770 2.64507 R8 2.62266 -0.00020 -0.00031 0.00494 0.00478 2.62744 R9 2.04617 -0.00007 0.00002 -0.00195 -0.00194 2.04423 R10 2.63563 0.00077 0.00052 -0.01208 -0.01153 2.62410 R11 2.05274 -0.00006 -0.00001 0.00027 0.00026 2.05300 R12 2.64561 -0.00058 -0.00041 0.00556 0.00495 2.65056 R13 2.95649 -0.00066 -0.00050 -0.01892 -0.01941 2.93707 R14 2.61691 0.00010 0.00031 -0.00895 -0.00878 2.60813 R15 2.04774 0.00003 -0.00004 0.00213 0.00210 2.04984 R16 2.04802 -0.00021 -0.00021 -0.00094 -0.00115 2.04688 R17 2.57494 -0.00059 -0.00051 -0.01522 -0.01573 2.55921 R18 2.58667 -0.00102 -0.00082 -0.00140 -0.00221 2.58445 R19 1.81849 -0.00002 -0.00004 0.00038 0.00033 1.81882 R20 1.81133 0.00042 0.00033 0.00497 0.00530 1.81662 A1 1.86370 -0.00006 -0.00005 -0.00751 -0.00767 1.85602 A2 1.93829 0.00046 0.00002 0.05275 0.05280 1.99109 A3 1.92930 -0.00025 -0.00004 -0.02734 -0.02743 1.90187 A4 1.91200 -0.00019 0.00001 -0.02223 -0.02225 1.88975 A5 1.91498 0.00003 -0.00001 0.00072 0.00051 1.91549 A6 1.90521 0.00000 0.00007 0.00293 0.00308 1.90829 A7 1.98111 0.00109 0.00029 0.07191 0.07220 2.05331 A8 2.07928 -0.00045 0.00041 -0.05474 -0.05471 2.02456 A9 2.10252 0.00046 -0.00059 0.06320 0.06170 2.16422 A10 2.10092 0.00000 0.00019 -0.01053 -0.01131 2.08961 A11 2.08288 -0.00009 -0.00005 0.00469 0.00445 2.08733 A12 2.07559 0.00003 0.00010 -0.00350 -0.00332 2.07227 A13 2.12457 0.00006 -0.00003 -0.00115 -0.00107 2.12350 A14 2.12313 -0.00005 -0.00016 0.00096 -0.00039 2.12274 A15 2.05529 0.00018 0.00051 0.01776 0.01742 2.07270 A16 2.10462 -0.00013 -0.00032 -0.02005 -0.02103 2.08359 A17 2.05452 0.00011 0.00019 0.00127 0.00081 2.05533 A18 2.14144 -0.00019 -0.00021 -0.02558 -0.02557 2.11587 A19 2.08718 0.00008 0.00002 0.02450 0.02473 2.11192 A20 2.11829 0.00011 0.00004 -0.00250 -0.00319 2.11510 A21 2.07610 -0.00035 -0.00055 0.00303 0.00283 2.07893 A22 2.08874 0.00024 0.00051 -0.00048 0.00040 2.08914 A23 2.08656 -0.00007 -0.00019 0.00522 0.00452 2.09108 A24 2.08100 0.00014 -0.00024 0.02385 0.02387 2.10487 A25 2.11558 -0.00006 0.00041 -0.02909 -0.02844 2.08714 A26 2.06885 -0.00051 -0.00080 0.02661 0.02499 2.09384 A27 2.16539 -0.00009 -0.00024 -0.03991 -0.04091 2.12448 A28 2.04894 0.00059 0.00104 0.01327 0.01349 2.06243 A29 1.95126 0.00041 0.00103 -0.01302 -0.01199 1.93926 A30 2.00269 -0.00066 -0.00178 -0.05057 -0.05235 1.95034 D1 -3.09630 -0.00014 -0.00591 0.05656 0.05080 -3.04549 D2 -1.01271 -0.00014 -0.00592 0.05475 0.04892 -0.96378 D3 1.10473 0.00000 -0.00585 0.07540 0.06931 1.17404 D4 -1.87467 -0.00049 0.02301 -1.21878 -1.19605 -3.07072 D5 1.29961 -0.00043 0.02261 -1.14597 -1.12308 0.17652 D6 -3.11029 0.00001 0.00015 0.00433 0.00207 -3.10821 D7 0.01347 0.00016 0.00127 0.00716 0.00629 0.01976 D8 -0.00135 -0.00005 0.00054 -0.06700 -0.06611 -0.06746 D9 3.12241 0.00011 0.00166 -0.06416 -0.06189 3.06051 D10 3.11395 -0.00004 -0.00075 -0.01300 -0.01590 3.09805 D11 -0.01684 0.00007 0.00017 -0.01005 -0.01163 -0.02847 D12 0.00545 0.00003 -0.00116 0.06152 0.06037 0.06582 D13 -3.12534 0.00014 -0.00023 0.06447 0.06464 -3.06070 D14 -0.00805 0.00006 0.00127 -0.00223 -0.00116 -0.00921 D15 3.11526 0.00034 0.00538 -0.08592 -0.08128 3.03398 D16 -3.13129 -0.00010 0.00012 -0.00513 -0.00549 -3.13677 D17 -0.00797 0.00018 0.00423 -0.08881 -0.08560 -0.09358 D18 0.01285 -0.00006 -0.00237 0.07415 0.07222 0.08507 D19 -3.13864 0.00006 -0.00197 0.09654 0.09471 -3.04393 D20 -3.10995 -0.00035 -0.00660 0.15978 0.15242 -2.95753 D21 0.02174 -0.00023 -0.00620 0.18217 0.17492 0.19666 D22 -0.00861 0.00004 0.00173 -0.07969 -0.07789 -0.08650 D23 3.12249 0.00009 0.00233 -0.07435 -0.07224 3.05025 D24 -3.14062 -0.00007 0.00134 -0.10107 -0.10004 3.04253 D25 -0.00953 -0.00002 0.00194 -0.09573 -0.09438 -0.10391 D26 -3.05345 -0.00022 -0.02051 0.98460 0.96434 -2.08911 D27 0.08858 -0.00005 -0.01991 1.06037 1.04020 1.12879 D28 0.07807 -0.00010 -0.02010 1.00726 0.98742 1.06548 D29 -3.06309 0.00007 -0.01950 1.08303 1.06329 -1.99980 D30 -0.00033 -0.00003 0.00000 0.01339 0.01283 0.01250 D31 3.13024 -0.00014 -0.00096 0.01072 0.00893 3.13917 D32 -3.13135 -0.00008 -0.00061 0.00799 0.00712 -3.12423 D33 -0.00078 -0.00018 -0.00156 0.00532 0.00323 0.00245 D34 -3.12334 -0.00002 -0.00791 0.32169 0.31476 -2.80858 D35 0.01785 -0.00018 -0.00847 0.25099 0.24155 0.25939 D36 0.03280 -0.00013 -0.00693 0.35181 0.34538 0.37818 D37 -3.10836 0.00004 -0.00634 0.42677 0.41993 -2.68843 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 2.212087 0.001800 NO RMS Displacement 0.635233 0.001200 NO Predicted change in Energy=-5.182747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083433 0.332404 0.031117 2 8 0 0.115950 -0.467284 1.187146 3 6 0 1.309300 -0.347373 1.843351 4 6 0 1.502308 -1.204478 2.913454 5 6 0 2.672964 -1.119554 3.658778 6 6 0 3.666629 -0.199523 3.351497 7 6 0 3.410585 0.719765 2.323543 8 6 0 2.255121 0.648145 1.572131 9 1 0 2.082707 1.372999 0.785940 10 1 0 4.134811 1.501870 2.122446 11 5 0 5.024415 -0.197101 4.107837 12 8 0 5.409233 0.899190 4.803628 13 1 0 6.357607 0.890493 4.967569 14 8 0 5.896726 -1.247004 4.023009 15 1 0 5.743592 -1.774445 3.234032 16 1 0 2.767422 -1.726841 4.554627 17 1 0 0.725855 -1.917947 3.154879 18 1 0 -1.112435 0.168113 -0.280945 19 1 0 0.056042 1.397962 0.199111 20 1 0 0.598366 -0.002292 -0.754120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419738 0.000000 3 C 2.384532 1.367138 0.000000 4 C 3.631039 2.333577 1.384559 0.000000 5 C 4.781822 3.615624 2.398253 1.390380 0.000000 6 C 5.036946 4.166945 2.802385 2.426129 1.388614 7 C 4.196835 3.681725 2.405155 2.773487 2.389567 8 C 2.818377 2.443040 1.399712 2.407922 2.766486 9 H 2.518880 2.723186 2.162396 3.392133 3.848950 10 H 4.851277 4.572045 3.388378 3.857471 3.371820 11 B 6.556685 5.718082 4.353454 3.853128 2.565520 12 O 7.298458 6.554772 5.208322 4.823095 3.587921 13 H 8.134311 7.422495 6.064525 5.672938 4.396569 14 O 7.361524 6.485943 5.157977 4.532531 3.246776 15 H 6.975076 6.129336 4.861427 4.291401 3.168288 16 H 5.729747 4.467294 3.373436 2.137013 1.086400 17 H 3.934071 2.519599 2.127726 1.081759 2.163927 18 H 1.087759 2.016916 3.262385 4.350295 5.613265 19 H 1.087699 2.111621 2.705619 4.028900 5.015522 20 H 1.092460 2.053644 2.715025 3.964020 5.002588 6 7 8 9 10 6 C 0.000000 7 C 1.402618 0.000000 8 C 2.424261 1.380162 0.000000 9 H 3.400546 2.134056 1.083160 0.000000 10 H 2.150464 1.084726 2.136570 2.452343 0.000000 11 B 1.554233 2.574644 3.848797 4.706788 2.760375 12 O 2.520422 3.190237 4.522613 5.237565 3.029209 13 H 3.322829 3.962949 5.330866 5.999467 3.661875 14 O 2.553719 3.596841 4.781181 5.647103 3.777935 15 H 2.609205 3.534543 4.560733 5.413098 3.815499 16 H 2.142147 3.373021 3.846855 4.927559 4.267297 17 H 3.411713 3.854403 3.380617 4.275891 4.937818 18 H 6.014086 5.248370 3.873596 3.577558 5.923579 19 H 5.052309 4.028166 2.698769 2.110062 4.510695 20 H 5.129251 4.231069 2.929052 2.542927 4.800373 11 12 13 14 15 11 B 0.000000 12 O 1.354277 0.000000 13 H 1.923383 0.962479 0.000000 14 O 1.367633 2.335202 2.381911 0.000000 15 H 1.941331 3.118294 3.237911 0.961316 0.000000 16 H 2.762923 3.733257 4.462106 3.210203 3.256351 17 H 4.727267 5.708648 6.549031 5.285993 5.020412 18 H 7.553523 8.301777 9.158070 8.345952 7.945671 19 H 6.519746 7.078630 7.918677 7.465362 7.184924 20 H 6.577725 7.405786 8.167230 7.241746 6.746793 16 17 18 19 20 16 H 0.000000 17 H 2.482702 0.000000 18 H 6.482815 4.419937 0.000000 19 H 6.007203 4.492267 1.763043 0.000000 20 H 5.988460 4.355027 1.783192 1.778616 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.900061 -0.613828 0.257337 2 8 0 -3.061235 0.474136 -0.100937 3 6 0 -1.709551 0.273302 -0.059926 4 6 0 -0.923016 1.380087 -0.330839 5 6 0 0.461239 1.250976 -0.348786 6 6 0 1.082638 0.036388 -0.090159 7 6 0 0.266294 -1.089968 0.089402 8 6 0 -1.109227 -0.979298 0.112686 9 1 0 -1.714847 -1.866647 0.250788 10 1 0 0.729162 -2.063885 0.207168 11 5 0 2.629614 -0.071201 0.014387 12 8 0 3.311087 -0.873246 -0.837893 13 1 0 4.186001 -1.080285 -0.494345 14 8 0 3.328801 0.558082 1.007141 15 1 0 2.770661 0.758822 1.763654 16 1 0 1.061428 2.100829 -0.661497 17 1 0 -1.407980 2.324917 -0.536528 18 1 0 -4.920581 -0.289226 0.066574 19 1 0 -3.718332 -1.521287 -0.314136 20 1 0 -3.772690 -0.824962 1.321606 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2874047 0.5261798 0.4863823 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.0307780732 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.75D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993043 -0.117631 0.004282 0.003256 Ang= -13.52 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.743354921 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0034 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 0.000523973 -0.008479506 -0.001154788 2 8 0.004181555 0.005678924 -0.000306527 3 6 -0.006629068 0.010328113 -0.002249337 4 6 0.005080710 -0.003060168 0.005303525 5 6 -0.010021771 -0.003767942 -0.000164204 6 6 -0.002319924 0.007775139 -0.002638671 7 6 0.005946340 -0.006918720 0.007094132 8 6 -0.006866563 -0.001158098 -0.006970982 9 1 0.000972277 -0.001513206 0.000722591 10 1 -0.000425575 -0.000288520 -0.001406818 11 5 0.002443413 0.003722331 -0.003012860 12 8 0.002474649 0.005247358 0.000014107 13 1 -0.000083507 -0.001390930 0.004964143 14 8 0.004919010 0.000546537 -0.003771068 15 1 -0.002926470 -0.004223578 0.004315876 16 1 0.002020712 -0.004593756 -0.004332419 17 1 -0.000577856 0.000054209 0.000485895 18 1 0.000626914 -0.001723294 0.000282729 19 1 0.000668592 0.001708293 0.004953891 20 1 -0.000007412 0.002056815 -0.002129213 ------------------------------------------------------------------- Cartesian Forces: Max 0.010328113 RMS 0.004131085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007955297 RMS 0.002966161 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 14 15 13 DE= 6.74D-03 DEPred=-5.18D-04 R=-1.30D+01 Trust test=-1.30D+01 RLast= 2.74D+00 DXMaxT set to 4.00D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92256. Iteration 1 RMS(Cart)= 0.15419311 RMS(Int)= 0.21051741 Iteration 2 RMS(Cart)= 0.13352775 RMS(Int)= 0.15597368 Iteration 3 RMS(Cart)= 0.12182804 RMS(Int)= 0.10373779 Iteration 4 RMS(Cart)= 0.12184393 RMS(Int)= 0.05300054 Iteration 5 RMS(Cart)= 0.10494724 RMS(Int)= 0.01403984 Iteration 6 RMS(Cart)= 0.04355657 RMS(Int)= 0.00106170 Iteration 7 RMS(Cart)= 0.00141728 RMS(Int)= 0.00004514 Iteration 8 RMS(Cart)= 0.00000126 RMS(Int)= 0.00004514 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68292 -0.00548 -0.00017 0.00000 -0.00017 2.68274 R2 2.05557 -0.00041 0.00010 0.00000 0.00010 2.05566 R3 2.05545 0.00252 0.00999 0.00000 0.00999 2.06545 R4 2.06445 0.00090 0.00269 0.00000 0.00269 2.06714 R5 2.58352 -0.00595 0.00791 0.00000 0.00791 2.59143 R6 2.61644 0.00528 0.00449 0.00000 0.00448 2.62092 R7 2.64507 -0.00395 -0.01623 0.00000 -0.01623 2.62884 R8 2.62744 -0.00393 -0.00458 0.00000 -0.00459 2.62285 R9 2.04423 0.00049 0.00180 0.00000 0.00180 2.04602 R10 2.62410 0.00796 0.01083 0.00000 0.01083 2.63493 R11 2.05300 -0.00083 -0.00023 0.00000 -0.00023 2.05277 R12 2.65056 -0.00454 -0.00476 0.00000 -0.00474 2.64582 R13 2.93707 0.00719 0.01729 0.00000 0.01729 2.95437 R14 2.60813 0.00601 0.00830 0.00000 0.00831 2.61644 R15 2.04984 -0.00023 -0.00196 0.00000 -0.00196 2.04788 R16 2.04688 -0.00169 0.00088 0.00000 0.00088 2.04776 R17 2.55921 0.00636 0.01402 0.00000 0.01402 2.57323 R18 2.58445 0.00406 0.00162 0.00000 0.00162 2.58607 R19 1.81882 0.00078 -0.00033 0.00000 -0.00033 1.81849 R20 1.81662 -0.00076 -0.00450 0.00000 -0.00450 1.81213 A1 1.85602 -0.00131 0.00694 0.00000 0.00695 1.86297 A2 1.99109 -0.00776 -0.04801 0.00000 -0.04802 1.94308 A3 1.90187 0.00603 0.02493 0.00000 0.02493 1.92680 A4 1.88975 0.00254 0.02027 0.00000 0.02027 1.91003 A5 1.91549 -0.00038 -0.00046 0.00000 -0.00045 1.91503 A6 1.90829 0.00091 -0.00278 0.00000 -0.00279 1.90550 A7 2.05331 0.00123 -0.06547 0.00000 -0.06547 1.98785 A8 2.02456 -0.00100 0.05015 0.00000 0.05018 2.07475 A9 2.16422 0.00105 -0.05662 0.00000 -0.05657 2.10765 A10 2.08961 0.00024 0.01045 0.00000 0.01052 2.10013 A11 2.08733 0.00093 -0.00407 0.00000 -0.00406 2.08327 A12 2.07227 -0.00042 0.00313 0.00000 0.00313 2.07540 A13 2.12350 -0.00051 0.00090 0.00000 0.00089 2.12439 A14 2.12274 -0.00032 0.00022 0.00000 0.00031 2.12305 A15 2.07270 -0.00075 -0.01515 0.00000 -0.01509 2.05761 A16 2.08359 0.00124 0.01865 0.00000 0.01871 2.10230 A17 2.05533 -0.00171 -0.00050 0.00000 -0.00045 2.05488 A18 2.11587 0.00314 0.02277 0.00000 0.02275 2.13862 A19 2.11192 -0.00144 -0.02224 0.00000 -0.02226 2.08966 A20 2.11510 0.00255 0.00286 0.00000 0.00291 2.11801 A21 2.07893 -0.00006 -0.00283 0.00000 -0.00285 2.07608 A22 2.08914 -0.00249 -0.00006 0.00000 -0.00008 2.08906 A23 2.09108 -0.00144 -0.00423 0.00000 -0.00419 2.08689 A24 2.10487 0.00107 -0.02195 0.00000 -0.02197 2.08289 A25 2.08714 0.00037 0.02622 0.00000 0.02620 2.11334 A26 2.09384 0.00156 -0.02303 0.00000 -0.02297 2.07087 A27 2.12448 -0.00045 0.03652 0.00000 0.03657 2.16106 A28 2.06243 -0.00090 -0.01125 0.00000 -0.01119 2.05124 A29 1.93926 0.00219 0.01163 0.00000 0.01163 1.95089 A30 1.95034 0.00272 0.04576 0.00000 0.04576 1.99610 D1 -3.04549 -0.00027 -0.05161 0.00000 -0.05162 -3.09711 D2 -0.96378 -0.00255 -0.04987 0.00000 -0.04988 -1.01366 D3 1.17404 -0.00223 -0.06839 0.00000 -0.06838 1.10567 D4 -3.07072 -0.00021 1.11009 0.00000 1.11011 -1.96060 D5 0.17652 -0.00344 1.04322 0.00000 1.04320 1.21972 D6 -3.10821 -0.00158 -0.00175 0.00000 -0.00159 -3.10980 D7 0.01976 -0.00112 -0.00507 0.00000 -0.00492 0.01484 D8 -0.06746 0.00157 0.06072 0.00000 0.06070 -0.00676 D9 3.06051 0.00202 0.05740 0.00000 0.05736 3.11787 D10 3.09805 0.00156 0.01387 0.00000 0.01403 3.11208 D11 -0.02847 0.00126 0.01051 0.00000 0.01064 -0.01783 D12 0.06582 -0.00173 -0.05604 0.00000 -0.05604 0.00978 D13 -3.06070 -0.00202 -0.05940 0.00000 -0.05943 -3.12014 D14 -0.00921 0.00042 0.00201 0.00000 0.00203 -0.00719 D15 3.03398 0.00240 0.07777 0.00000 0.07783 3.11181 D16 -3.13677 -0.00005 0.00541 0.00000 0.00544 -3.13133 D17 -0.09358 0.00193 0.08117 0.00000 0.08124 -0.01234 D18 0.08507 -0.00232 -0.06758 0.00000 -0.06761 0.01746 D19 -3.04393 -0.00127 -0.08812 0.00000 -0.08813 -3.13206 D20 -2.95753 -0.00420 -0.14348 0.00000 -0.14343 -3.10096 D21 0.19666 -0.00315 -0.16403 0.00000 -0.16395 0.03271 D22 -0.08650 0.00210 0.07218 0.00000 0.07217 -0.01433 D23 3.05025 0.00174 0.06754 0.00000 0.06756 3.11781 D24 3.04253 0.00108 0.09241 0.00000 0.09243 3.13496 D25 -0.10391 0.00073 0.08777 0.00000 0.08782 -0.01609 D26 -2.08911 -0.00143 -0.89225 0.00000 -0.89226 -2.98138 D27 1.12879 -0.00464 -0.96092 0.00000 -0.96091 0.16788 D28 1.06548 -0.00034 -0.91333 0.00000 -0.91335 0.15214 D29 -1.99980 -0.00355 -0.98201 0.00000 -0.98199 -2.98179 D30 0.01250 -0.00007 -0.01152 0.00000 -0.01148 0.00102 D31 3.13917 0.00023 -0.00851 0.00000 -0.00845 3.13073 D32 -3.12423 0.00028 -0.00684 0.00000 -0.00682 -3.13104 D33 0.00245 0.00058 -0.00383 0.00000 -0.00379 -0.00134 D34 -2.80858 -0.00576 -0.29472 0.00000 -0.29479 -3.10337 D35 0.25939 -0.00264 -0.22841 0.00000 -0.22835 0.03104 D36 0.37818 -0.00385 -0.31866 0.00000 -0.31869 0.05949 D37 -2.68843 -0.00711 -0.38613 0.00000 -0.38609 -3.07452 Item Value Threshold Converged? Maximum Force 0.007955 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 2.013841 0.001800 NO RMS Displacement 0.589344 0.001200 NO Predicted change in Energy=-1.537529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003347 0.080845 -0.012000 2 8 0 -0.040359 0.011202 1.405454 3 6 0 1.198397 -0.035181 1.991855 4 6 0 1.589803 -1.197594 2.639286 5 6 0 2.825874 -1.242672 3.268973 6 6 0 3.691270 -0.149410 3.260802 7 6 0 3.264381 1.014698 2.610479 8 6 0 2.033051 1.077674 1.980500 9 1 0 1.702760 1.984116 1.487029 10 1 0 3.912021 1.883575 2.611322 11 5 0 5.093004 -0.181476 3.952381 12 8 0 5.793739 0.980926 4.061962 13 1 0 6.653501 0.842271 4.471369 14 8 0 5.669958 -1.317314 4.452145 15 1 0 5.164499 -2.117836 4.299710 16 1 0 3.096379 -2.155068 3.792773 17 1 0 0.912923 -2.042526 2.652815 18 1 0 -1.034751 0.158357 -0.348937 19 1 0 0.557212 0.955142 -0.352584 20 1 0 0.453451 -0.822629 -0.426302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419646 0.000000 3 C 2.339463 1.371326 0.000000 4 C 3.346917 2.375070 1.386928 0.000000 5 C 4.530008 3.641455 2.395360 1.387951 0.000000 6 C 4.941098 4.170512 2.799588 2.429226 1.394346 7 C 4.292729 3.657922 2.398588 2.774757 2.391991 8 C 3.018384 2.401472 1.391122 2.409836 2.769970 9 H 2.963162 2.633915 2.141679 3.385814 3.853424 10 H 5.045964 4.536651 3.380697 3.858378 3.374262 11 B 6.462037 5.733705 4.362686 3.876742 2.594815 12 O 7.142375 6.483371 5.141497 4.943990 3.792288 13 H 8.061885 7.409337 6.056077 5.758352 4.521446 14 O 7.353218 6.607192 5.262295 4.466369 3.081279 15 H 7.080373 6.324560 5.039207 4.047506 2.701388 16 H 5.392950 4.497904 3.367427 2.125338 1.086280 17 H 3.528384 2.585044 2.132557 1.082709 2.163052 18 H 1.087809 2.021969 3.240943 4.201948 5.473261 19 H 1.092987 2.082981 2.624548 3.827768 4.805507 20 H 1.093881 2.072306 2.650001 3.290855 4.411337 6 7 8 9 10 6 C 0.000000 7 C 1.400108 0.000000 8 C 2.427879 1.384562 0.000000 9 H 3.413558 2.154199 1.083626 0.000000 10 H 2.145596 1.083691 2.139612 2.480923 0.000000 11 B 1.563383 2.564253 3.851893 4.718210 2.730860 12 O 2.517914 2.916436 4.299374 4.936880 2.541653 13 H 3.350181 3.870243 5.254369 5.892362 3.472723 14 O 2.588146 3.823194 5.007203 5.952311 4.089579 15 H 2.669163 4.034441 5.039442 6.059771 4.520027 16 H 2.158599 3.387249 3.855595 4.938772 4.286226 17 H 3.416540 3.857170 3.382653 4.265764 4.940706 18 H 5.954848 5.289045 3.960156 3.768041 6.017480 19 H 4.909065 4.013982 2.763404 2.399009 4.571812 20 H 4.952922 4.527597 3.449491 3.619313 5.339701 11 12 13 14 15 11 B 0.000000 12 O 1.361696 0.000000 13 H 1.937152 0.962304 0.000000 14 O 1.368491 2.334410 2.373085 0.000000 15 H 1.968563 3.170929 3.317955 0.958937 0.000000 16 H 2.811947 4.145198 4.700814 2.785661 2.129669 17 H 4.756622 5.911795 6.677082 5.137402 4.560025 18 H 7.494411 8.170736 9.100127 8.377417 8.075994 19 H 6.355945 6.849095 7.774832 7.374934 7.232851 20 H 6.411661 7.205277 8.074633 7.159323 6.797553 16 17 18 19 20 16 H 0.000000 17 H 2.465695 0.000000 18 H 6.290623 4.200933 0.000000 19 H 5.771028 4.259691 1.780232 0.000000 20 H 5.153742 3.343685 1.784114 1.782322 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.810752 -0.252155 0.710348 2 8 0 -3.087657 0.173798 -0.434681 3 6 0 -1.725782 0.111668 -0.286456 4 6 0 -1.001559 1.293893 -0.248830 5 6 0 0.380935 1.241837 -0.137428 6 6 0 1.062862 0.028519 -0.053560 7 6 0 0.306985 -1.148815 -0.106821 8 6 0 -1.072411 -1.114745 -0.221354 9 1 0 -1.652351 -2.028705 -0.272253 10 1 0 0.818850 -2.103121 -0.065841 11 5 0 2.617902 -0.054153 0.084945 12 8 0 3.219871 -1.270186 -0.029576 13 1 0 4.170899 -1.211886 0.105239 14 8 0 3.419834 1.028457 0.325003 15 1 0 2.945092 1.851425 0.455020 16 1 0 0.926579 2.181132 -0.138601 17 1 0 -1.531586 2.235042 -0.323453 18 1 0 -4.866107 -0.199632 0.451899 19 1 0 -3.553870 -1.278791 0.983572 20 1 0 -3.605069 0.407537 1.558332 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2356572 0.5417820 0.4794752 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.7511487671 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.99D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007486 0.000144 0.000704 Ang= -0.86 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993659 0.112333 -0.004083 -0.002703 Ang= 12.91 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) = -522.750161827 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0035 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 -0.000079501 0.000455551 -0.000180431 2 8 0.000420688 -0.000834388 0.000008673 3 6 -0.000235036 0.000588923 -0.000224531 4 6 -0.000063997 -0.000443917 0.000826746 5 6 -0.001134584 -0.000567901 0.000301537 6 6 0.000695635 0.001780360 0.000146711 7 6 -0.000076348 -0.000590351 0.000171901 8 6 0.000191851 0.000090220 -0.000759529 9 1 0.000041474 -0.000003490 0.000363073 10 1 0.000244090 -0.000161852 -0.000009921 11 5 0.000084833 -0.000731586 0.000340569 12 8 -0.000017096 -0.000213518 -0.000403498 13 1 -0.000043514 0.000331948 0.000184918 14 8 0.000034922 0.000418595 -0.000168380 15 1 -0.000197084 -0.000003120 0.000003423 16 1 0.000245994 -0.000175793 -0.000547340 17 1 0.000055008 0.000055035 -0.000127993 18 1 0.000070806 -0.000020285 0.000066475 19 1 -0.000281962 -0.000083533 -0.000034441 20 1 0.000043822 0.000109103 0.000042039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780360 RMS 0.000425076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036160 RMS 0.000274550 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 14 13 16 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00129 0.00274 0.01004 0.01760 Eigenvalues --- 0.02021 0.02114 0.02762 0.02783 0.02806 Eigenvalues --- 0.02827 0.02831 0.02895 0.03212 0.04823 Eigenvalues --- 0.09295 0.10551 0.10786 0.14895 0.15687 Eigenvalues --- 0.15962 0.16000 0.16002 0.16057 0.16075 Eigenvalues --- 0.16956 0.20333 0.22066 0.22688 0.23077 Eigenvalues --- 0.24052 0.24953 0.25025 0.25208 0.28463 Eigenvalues --- 0.29423 0.31953 0.31987 0.32162 0.33214 Eigenvalues --- 0.33269 0.33279 0.33373 0.43145 0.45023 Eigenvalues --- 0.50243 0.50311 0.51371 0.55714 0.56517 Eigenvalues --- 0.58034 0.58806 0.59945 0.69046 RFO step: Lambda=-3.99041973D-04 EMin= 1.25798628D-05 Quartic linear search produced a step of 0.80886. Iteration 1 RMS(Cart)= 0.11919903 RMS(Int)= 0.00906273 Iteration 2 RMS(Cart)= 0.01141244 RMS(Int)= 0.00046605 Iteration 3 RMS(Cart)= 0.00010622 RMS(Int)= 0.00046136 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68274 0.00013 0.00001 0.00741 0.00742 2.69016 R2 2.05566 -0.00009 -0.00001 -0.00217 -0.00218 2.05348 R3 2.06545 -0.00020 -0.00068 -0.01240 -0.01308 2.05237 R4 2.06714 -0.00009 -0.00018 -0.00744 -0.00762 2.05952 R5 2.59143 -0.00013 -0.00054 0.00252 0.00198 2.59341 R6 2.62092 0.00044 -0.00031 0.00965 0.00934 2.63025 R7 2.62884 0.00025 0.00110 0.00898 0.01002 2.63886 R8 2.62285 -0.00029 0.00030 -0.00502 -0.00465 2.61820 R9 2.04602 -0.00008 -0.00012 -0.00101 -0.00113 2.04489 R10 2.63493 0.00104 -0.00074 0.00757 0.00691 2.64184 R11 2.05277 -0.00006 0.00002 -0.00055 -0.00054 2.05224 R12 2.64582 -0.00063 0.00033 -0.00855 -0.00822 2.63760 R13 2.95437 -0.00014 -0.00117 -0.03310 -0.03428 2.92009 R14 2.61644 0.00015 -0.00056 0.00292 0.00229 2.61874 R15 2.04788 0.00002 0.00013 0.00064 0.00077 2.04865 R16 2.04776 -0.00018 -0.00006 -0.00691 -0.00697 2.04078 R17 2.57323 0.00004 -0.00095 -0.02959 -0.03054 2.54269 R18 2.58607 -0.00047 -0.00011 -0.03048 -0.03059 2.55548 R19 1.81849 0.00000 0.00002 -0.00094 -0.00092 1.81757 R20 1.81213 0.00011 0.00031 0.01407 0.01438 1.82651 A1 1.86297 -0.00012 -0.00046 -0.00543 -0.00601 1.85696 A2 1.94308 0.00016 0.00326 0.04196 0.04525 1.98832 A3 1.92680 0.00001 -0.00169 -0.02498 -0.02670 1.90010 A4 1.91003 -0.00012 -0.00137 -0.01534 -0.01676 1.89326 A5 1.91503 0.00005 0.00004 -0.00096 -0.00110 1.91393 A6 1.90550 0.00001 0.00018 0.00412 0.00440 1.90989 A7 1.98785 0.00093 0.00445 0.05682 0.06126 2.04911 A8 2.07475 -0.00056 -0.00337 -0.02308 -0.02676 2.04799 A9 2.10765 0.00053 0.00389 0.02265 0.02613 2.13379 A10 2.10013 0.00003 -0.00065 -0.00096 -0.00181 2.09832 A11 2.08327 -0.00007 0.00028 0.00041 0.00063 2.08390 A12 2.07540 -0.00003 -0.00022 0.00191 0.00131 2.07671 A13 2.12439 0.00010 -0.00007 -0.00167 -0.00212 2.12227 A14 2.12305 -0.00002 0.00006 -0.00389 -0.00420 2.11885 A15 2.05761 0.00000 0.00108 0.02862 0.02885 2.08646 A16 2.10230 0.00002 -0.00122 -0.02330 -0.02530 2.07700 A17 2.05488 -0.00007 0.00007 0.00769 0.00780 2.06268 A18 2.13862 0.00010 -0.00156 -0.02553 -0.02737 2.11125 A19 2.08966 -0.00003 0.00150 0.01807 0.01927 2.10893 A20 2.11801 0.00024 -0.00015 -0.00164 -0.00178 2.11623 A21 2.07608 -0.00038 0.00017 -0.01554 -0.01550 2.06058 A22 2.08906 0.00013 -0.00002 0.01738 0.01722 2.10627 A23 2.08689 -0.00011 0.00032 -0.00161 -0.00138 2.08551 A24 2.08289 0.00019 0.00147 0.00779 0.00913 2.09203 A25 2.11334 -0.00008 -0.00180 -0.00648 -0.00842 2.10492 A26 2.07087 -0.00062 0.00161 -0.00757 -0.00718 2.06368 A27 2.16106 0.00023 -0.00243 -0.03431 -0.03791 2.12315 A28 2.05124 0.00039 0.00081 0.04131 0.04078 2.09202 A29 1.95089 0.00053 -0.00079 0.02226 0.02147 1.97237 A30 1.99610 -0.00025 -0.00311 -0.08918 -0.09229 1.90381 D1 -3.09711 -0.00014 0.00350 -0.11121 -0.10760 3.07848 D2 -1.01366 -0.00026 0.00338 -0.10946 -0.10596 -1.11962 D3 1.10567 -0.00014 0.00466 -0.09304 -0.08861 1.01706 D4 -1.96060 -0.00066 -0.07535 -0.13095 -0.20624 -2.16684 D5 1.21972 -0.00063 -0.07085 -0.08971 -0.16062 1.05910 D6 -3.10980 0.00003 0.00025 0.00523 0.00486 -3.10494 D7 0.01484 0.00015 0.00046 0.04779 0.04787 0.06271 D8 -0.00676 0.00002 -0.00414 -0.03529 -0.03914 -0.04590 D9 3.11787 0.00014 -0.00393 0.00727 0.00388 3.12175 D10 3.11208 -0.00005 -0.00082 -0.02758 -0.02897 3.08312 D11 -0.01783 0.00007 -0.00061 0.00107 0.00003 -0.01781 D12 0.00978 -0.00002 0.00380 0.01474 0.01846 0.02824 D13 -3.12014 0.00011 0.00401 0.04340 0.04746 -3.07268 D14 -0.00719 0.00003 -0.00013 0.03709 0.03670 0.02951 D15 3.11181 0.00030 -0.00524 0.10939 0.10489 -3.06649 D16 -3.13133 -0.00009 -0.00034 -0.00675 -0.00751 -3.13884 D17 -0.01234 0.00018 -0.00545 0.06555 0.06068 0.04834 D18 0.01746 -0.00008 0.00456 -0.01745 -0.01299 0.00447 D19 -3.13206 0.00002 0.00598 0.01659 0.02191 -3.11014 D20 -3.10096 -0.00036 0.00978 -0.09225 -0.08150 3.10072 D21 0.03271 -0.00026 0.01119 -0.05820 -0.04661 -0.01390 D22 -0.01433 0.00009 -0.00490 -0.00377 -0.00831 -0.02264 D23 3.11781 0.00010 -0.00457 0.02106 0.01642 3.13422 D24 3.13496 -0.00001 -0.00626 -0.03662 -0.04294 3.09202 D25 -0.01609 0.00000 -0.00593 -0.01178 -0.01821 -0.03431 D26 -2.98138 -0.00019 0.06057 0.01992 0.08151 -2.89987 D27 0.16788 -0.00018 0.06526 0.10944 0.17399 0.34186 D28 0.15214 -0.00009 0.06200 0.05457 0.11728 0.26942 D29 -2.98179 -0.00008 0.06669 0.14409 0.20975 -2.77204 D30 0.00102 -0.00004 0.00082 0.00500 0.00547 0.00649 D31 3.13073 -0.00016 0.00063 -0.02407 -0.02362 3.10711 D32 -3.13104 -0.00004 0.00048 -0.01984 -0.01972 3.13242 D33 -0.00134 -0.00017 0.00029 -0.04891 -0.04881 -0.05015 D34 -3.10337 -0.00019 0.01996 0.11111 0.13234 -2.97103 D35 0.03104 -0.00020 0.01556 0.02693 0.04123 0.07227 D36 0.05949 -0.00009 0.02161 -0.00354 0.01771 0.07719 D37 -3.07452 -0.00008 0.02624 0.08524 0.11185 -2.96267 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.480685 0.001800 NO RMS Displacement 0.122092 0.001200 NO Predicted change in Energy=-3.314080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035595 0.114334 -0.038771 2 8 0 0.012284 -0.078481 1.370869 3 6 0 1.248298 -0.075250 1.967251 4 6 0 1.596761 -1.191492 2.722154 5 6 0 2.816505 -1.214640 3.378867 6 6 0 3.691654 -0.125611 3.328508 7 6 0 3.303117 0.999109 2.599002 8 6 0 2.096677 1.032822 1.918016 9 1 0 1.791967 1.920034 1.382977 10 1 0 3.980201 1.845163 2.567023 11 5 0 5.067268 -0.177964 4.030449 12 8 0 5.742784 0.974144 4.194103 13 1 0 6.644937 0.840819 4.499783 14 8 0 5.645195 -1.351789 4.372293 15 1 0 5.099658 -2.079597 4.045343 16 1 0 3.121554 -2.111144 3.910481 17 1 0 0.915863 -2.031626 2.761063 18 1 0 -1.078706 0.015092 -0.326685 19 1 0 0.319606 1.088325 -0.362363 20 1 0 0.553738 -0.665148 -0.521332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423572 0.000000 3 C 2.389236 1.372375 0.000000 4 C 3.463015 2.361214 1.391869 0.000000 5 C 4.645524 3.631331 2.397944 1.385490 0.000000 6 C 5.028769 4.168013 2.797417 2.427415 1.398000 7 C 4.345994 3.674110 2.403255 2.779487 2.397012 8 C 3.036316 2.424676 1.396422 2.417463 2.775486 9 H 2.936307 2.676093 2.148979 3.393095 3.854793 10 H 5.090437 4.568977 3.392787 3.863434 3.372784 11 B 6.533238 5.712803 4.341873 3.844905 2.562263 12 O 7.214303 6.474357 5.124500 4.903685 3.744128 13 H 8.108992 7.391028 6.031303 5.724887 4.487567 14 O 7.340189 6.508421 5.171700 4.374754 3.001199 15 H 6.918391 6.085938 4.813402 3.848356 2.530836 16 H 5.524213 4.499878 3.380842 2.140765 1.085997 17 H 3.653694 2.562005 2.137301 1.082110 2.159071 18 H 1.086657 2.020076 3.268831 4.231949 5.515072 19 H 1.086065 2.111866 2.764685 4.042640 5.053212 20 H 1.089848 2.053723 2.650177 3.447483 4.542423 6 7 8 9 10 6 C 0.000000 7 C 1.395756 0.000000 8 C 2.423924 1.385776 0.000000 9 H 3.402729 2.147182 1.079935 0.000000 10 H 2.132385 1.084100 2.151458 2.489164 0.000000 11 B 1.545243 2.558666 3.840936 4.705136 2.723302 12 O 2.483114 2.914953 4.298618 4.940253 2.552012 13 H 3.320807 3.847829 5.233456 5.867751 3.441669 14 O 2.531664 3.762528 4.929688 5.872666 4.031341 15 H 2.512845 3.846803 4.819810 5.833186 4.340778 16 H 2.146171 3.380328 3.860675 4.940291 4.265503 17 H 3.414660 3.861425 3.390559 4.275780 4.945433 18 H 6.011370 5.359879 4.019641 3.846103 6.108620 19 H 5.144597 4.204638 2.891572 2.430185 4.749112 20 H 4.995886 4.479433 3.348758 3.441332 5.251690 11 12 13 14 15 11 B 0.000000 12 O 1.345533 0.000000 13 H 1.935777 0.961819 0.000000 14 O 1.352303 2.334789 2.413145 0.000000 15 H 1.901967 3.124272 3.335151 0.966546 0.000000 16 H 2.745429 4.058361 4.634177 2.675566 1.982947 17 H 4.720336 5.864080 6.640511 5.042304 4.376736 18 H 7.536238 8.239541 9.145014 8.316225 7.853313 19 H 6.590947 7.084157 7.981951 7.532133 7.232738 20 H 6.428687 7.200612 8.036308 7.095208 6.597012 16 17 18 19 20 16 H 0.000000 17 H 2.488486 0.000000 18 H 6.333770 4.207320 0.000000 19 H 6.028658 4.454818 1.763059 0.000000 20 H 5.322175 3.573865 1.779181 1.776163 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.874701 -0.303109 0.653673 2 8 0 -3.063595 0.237052 -0.384059 3 6 0 -1.702816 0.126417 -0.244586 4 6 0 -0.957028 1.300333 -0.299548 5 6 0 0.423801 1.233785 -0.207557 6 6 0 1.088151 0.008839 -0.095526 7 6 0 0.322123 -1.157864 -0.083705 8 6 0 -1.061097 -1.110451 -0.153202 9 1 0 -1.641985 -2.020583 -0.175281 10 1 0 0.839758 -2.107042 -0.003780 11 5 0 2.625532 -0.051632 0.047934 12 8 0 3.235594 -1.237366 -0.131838 13 1 0 4.164034 -1.224319 0.119009 14 8 0 3.342672 1.019449 0.456859 15 1 0 2.736469 1.735336 0.689741 16 1 0 1.003490 2.151696 -0.179458 17 1 0 -1.474350 2.246566 -0.388898 18 1 0 -4.902645 -0.062527 0.396231 19 1 0 -3.790365 -1.380361 0.763006 20 1 0 -3.610035 0.178615 1.594770 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2520366 0.5433644 0.4813724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 565.7917913016 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.13D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010233 0.002301 0.000069 Ang= -1.20 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.747146872 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0033 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 0.001557007 -0.005959292 0.004334165 2 8 -0.000079292 0.002666558 0.000003716 3 6 -0.002611417 0.002810595 0.001726908 4 6 0.001440859 -0.001177397 -0.002849254 5 6 0.002679834 0.003412643 -0.004198381 6 6 -0.009775908 -0.002385450 -0.001220346 7 6 0.000056812 -0.001253803 0.000212999 8 6 -0.002270113 -0.003466551 0.000092211 9 1 -0.000603326 0.000988266 -0.002618719 10 1 -0.001887122 0.001229957 -0.000320884 11 5 -0.001759614 0.002493361 -0.009394715 12 8 0.008724090 0.012156558 0.003825373 13 1 -0.000191552 -0.000030850 0.001621201 14 8 -0.000016531 -0.015378376 0.001520255 15 1 0.007443527 0.000710619 0.005014013 16 1 -0.005086930 -0.000347737 0.002371238 17 1 -0.000681511 0.000255269 -0.000379198 18 1 -0.000769664 -0.000673135 0.000651877 19 1 0.002990513 0.004562444 0.002770802 20 1 0.000840337 -0.000613678 -0.003163261 ------------------------------------------------------------------- Cartesian Forces: Max 0.015378376 RMS 0.004093511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017567061 RMS 0.004240701 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 17 16 DE= 3.01D-03 DEPred=-3.31D-04 R=-9.10D+00 Trust test=-9.10D+00 RLast= 5.40D-01 DXMaxT set to 2.00D-01 ITU= -1 0 -1 -1 1 1 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93099. Iteration 1 RMS(Cart)= 0.11171896 RMS(Int)= 0.00790390 Iteration 2 RMS(Cart)= 0.00994280 RMS(Int)= 0.00005438 Iteration 3 RMS(Cart)= 0.00006280 RMS(Int)= 0.00002954 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69016 -0.00506 -0.00691 0.00000 -0.00691 2.68325 R2 2.05348 0.00063 0.00203 0.00000 0.00203 2.05551 R3 2.05237 0.00425 0.01218 0.00000 0.01218 2.06454 R4 2.05952 0.00229 0.00709 0.00000 0.00709 2.06661 R5 2.59341 -0.00609 -0.00185 0.00000 -0.00185 2.59157 R6 2.63025 -0.00293 -0.00869 0.00000 -0.00869 2.62156 R7 2.63886 -0.00534 -0.00932 0.00000 -0.00932 2.62954 R8 2.61820 0.00019 0.00433 0.00000 0.00433 2.62252 R9 2.04489 0.00022 0.00105 0.00000 0.00105 2.04595 R10 2.64184 0.00133 -0.00643 0.00000 -0.00643 2.63540 R11 2.05224 0.00002 0.00050 0.00000 0.00050 2.05273 R12 2.63760 0.00194 0.00766 0.00000 0.00766 2.64525 R13 2.92009 0.01382 0.03191 0.00000 0.03191 2.95200 R14 2.61874 -0.00029 -0.00214 0.00000 -0.00213 2.61660 R15 2.04865 -0.00021 -0.00072 0.00000 -0.00072 2.04793 R16 2.04078 0.00228 0.00649 0.00000 0.00649 2.04727 R17 2.54269 0.01532 0.02844 0.00000 0.02844 2.57112 R18 2.55548 0.01757 0.02848 0.00000 0.02848 2.58396 R19 1.81757 0.00034 0.00085 0.00000 0.00085 1.81843 R20 1.82651 -0.00642 -0.01339 0.00000 -0.01339 1.81312 A1 1.85696 -0.00055 0.00560 0.00000 0.00560 1.86257 A2 1.98832 -0.00740 -0.04212 0.00000 -0.04213 1.94620 A3 1.90010 0.00515 0.02485 0.00000 0.02486 1.92496 A4 1.89326 0.00262 0.01561 0.00000 0.01561 1.90887 A5 1.91393 -0.00017 0.00103 0.00000 0.00104 1.91497 A6 1.90989 0.00044 -0.00409 0.00000 -0.00410 1.90580 A7 2.04911 -0.01172 -0.05704 0.00000 -0.05704 1.99207 A8 2.04799 0.00262 0.02492 0.00000 0.02494 2.07292 A9 2.13379 -0.00372 -0.02433 0.00000 -0.02431 2.10948 A10 2.09832 0.00119 0.00169 0.00000 0.00170 2.10002 A11 2.08390 -0.00004 -0.00059 0.00000 -0.00059 2.08331 A12 2.07671 -0.00076 -0.00122 0.00000 -0.00120 2.07552 A13 2.12227 0.00082 0.00197 0.00000 0.00200 2.12427 A14 2.11885 0.00105 0.00391 0.00000 0.00394 2.12278 A15 2.08646 -0.00454 -0.02686 0.00000 -0.02680 2.05965 A16 2.07700 0.00355 0.02356 0.00000 0.02361 2.10061 A17 2.06268 -0.00377 -0.00727 0.00000 -0.00727 2.05541 A18 2.11125 0.00653 0.02548 0.00000 0.02550 2.13675 A19 2.10893 -0.00275 -0.01794 0.00000 -0.01792 2.09101 A20 2.11623 0.00146 0.00166 0.00000 0.00166 2.11789 A21 2.06058 0.00132 0.01443 0.00000 0.01444 2.07502 A22 2.10627 -0.00277 -0.01603 0.00000 -0.01602 2.09025 A23 2.08551 0.00015 0.00128 0.00000 0.00129 2.08680 A24 2.09203 -0.00084 -0.00850 0.00000 -0.00850 2.08353 A25 2.10492 0.00071 0.00784 0.00000 0.00785 2.11277 A26 2.06368 0.00019 0.00669 0.00000 0.00676 2.07045 A27 2.12315 0.00696 0.03529 0.00000 0.03537 2.15852 A28 2.09202 -0.00684 -0.03796 0.00000 -0.03788 2.05413 A29 1.97237 -0.00013 -0.01999 0.00000 -0.01999 1.95237 A30 1.90381 0.01147 0.08592 0.00000 0.08592 1.98974 D1 3.07848 0.00135 0.10017 0.00000 0.10016 -3.10454 D2 -1.11962 -0.00012 0.09865 0.00000 0.09865 -1.02098 D3 1.01706 -0.00081 0.08250 0.00000 0.08251 1.09957 D4 -2.16684 -0.00163 0.19201 0.00000 0.19201 -1.97484 D5 1.05910 -0.00296 0.14954 0.00000 0.14954 1.20864 D6 -3.10494 0.00008 -0.00452 0.00000 -0.00448 -3.10943 D7 0.06271 -0.00117 -0.04457 0.00000 -0.04454 0.01816 D8 -0.04590 0.00113 0.03643 0.00000 0.03642 -0.00948 D9 3.12175 -0.00013 -0.00361 0.00000 -0.00364 3.11811 D10 3.08312 0.00070 0.02697 0.00000 0.02700 3.11012 D11 -0.01781 0.00021 -0.00003 0.00000 0.00000 -0.01780 D12 0.02824 -0.00072 -0.01719 0.00000 -0.01718 0.01106 D13 -3.07268 -0.00121 -0.04418 0.00000 -0.04419 -3.11686 D14 0.02951 -0.00097 -0.03417 0.00000 -0.03415 -0.00464 D15 -3.06649 -0.00266 -0.09765 0.00000 -0.09770 3.11900 D16 -3.13884 0.00029 0.00699 0.00000 0.00702 -3.13182 D17 0.04834 -0.00140 -0.05649 0.00000 -0.05653 -0.00819 D18 0.00447 0.00033 0.01209 0.00000 0.01210 0.01657 D19 -3.11014 -0.00016 -0.02040 0.00000 -0.02036 -3.13050 D20 3.10072 0.00180 0.07588 0.00000 0.07582 -3.10665 D21 -0.01390 0.00131 0.04339 0.00000 0.04337 0.02946 D22 -0.02264 0.00008 0.00774 0.00000 0.00772 -0.01492 D23 3.13422 -0.00036 -0.01528 0.00000 -0.01528 3.11894 D24 3.09202 0.00072 0.03998 0.00000 0.03998 3.13200 D25 -0.03431 0.00027 0.01696 0.00000 0.01699 -0.01732 D26 -2.89987 0.00189 -0.07589 0.00000 -0.07595 -2.97582 D27 0.34186 -0.00137 -0.16198 0.00000 -0.16194 0.17993 D28 0.26942 0.00140 -0.10919 0.00000 -0.10923 0.16019 D29 -2.77204 -0.00186 -0.19528 0.00000 -0.19522 -2.96725 D30 0.00649 0.00016 -0.00510 0.00000 -0.00508 0.00142 D31 3.10711 0.00062 0.02199 0.00000 0.02200 3.12911 D32 3.13242 0.00065 0.01836 0.00000 0.01838 -3.13238 D33 -0.05015 0.00111 0.04545 0.00000 0.04546 -0.00469 D34 -2.97103 -0.00335 -0.12321 0.00000 -0.12329 -3.09432 D35 0.07227 0.00067 -0.03838 0.00000 -0.03830 0.03397 D36 0.07719 0.00144 -0.01648 0.00000 -0.01646 0.06073 D37 -2.96267 -0.00229 -0.10413 0.00000 -0.10416 -3.06683 Item Value Threshold Converged? Maximum Force 0.017567 0.000450 NO RMS Force 0.004241 0.000300 NO Maximum Displacement 0.447118 0.001800 NO RMS Displacement 0.113675 0.001200 NO Predicted change in Energy=-1.836466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005306 0.083228 -0.014203 2 8 0 -0.037039 0.004791 1.403191 3 6 0 1.201567 -0.037933 1.990355 4 6 0 1.590284 -1.197353 2.645460 5 6 0 2.825302 -1.240749 3.276949 6 6 0 3.691228 -0.147615 3.265680 7 6 0 3.266757 1.013836 2.609695 8 6 0 2.037036 1.074737 1.976192 9 1 0 1.708379 1.979834 1.479728 10 1 0 3.916333 1.881301 2.608005 11 5 0 5.091290 -0.180885 3.957760 12 8 0 5.790321 0.980897 4.070886 13 1 0 6.653392 0.842079 4.473134 14 8 0 5.668411 -1.319959 4.446793 15 1 0 5.160068 -2.116816 4.281948 16 1 0 3.098354 -2.151998 3.801381 17 1 0 0.913215 -2.042048 2.660907 18 1 0 -1.038748 0.148810 -0.347150 19 1 0 0.541683 0.965636 -0.354402 20 1 0 0.461241 -0.812694 -0.433279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419917 0.000000 3 C 2.342963 1.371398 0.000000 4 C 3.355533 2.374144 1.387270 0.000000 5 C 4.538385 3.640788 2.395538 1.387779 0.000000 6 C 4.947251 4.170380 2.799446 2.429113 1.394596 7 C 4.296192 3.659083 2.398918 2.775103 2.392335 8 C 3.019259 2.403102 1.391490 2.410374 2.770345 9 H 2.960686 2.636880 2.142192 3.386355 3.853528 10 H 5.048593 4.538944 3.381553 3.858759 3.374171 11 B 6.466957 5.732369 4.361314 3.874582 2.592589 12 O 7.147242 6.482863 5.140359 4.941349 3.789114 13 H 8.065377 7.408608 6.054833 5.756279 4.519215 14 O 7.352584 6.600806 5.256460 4.459928 3.075399 15 H 7.069526 6.308595 5.024229 4.033220 2.688615 16 H 5.402557 4.498194 3.368514 2.126447 1.086261 17 H 3.537893 2.583483 2.132900 1.082668 2.162790 18 H 1.087730 2.021844 3.243118 4.204720 5.476846 19 H 1.092509 2.085011 2.634479 3.844119 4.823873 20 H 1.093603 2.071035 2.649969 3.301716 4.420159 6 7 8 9 10 6 C 0.000000 7 C 1.399808 0.000000 8 C 2.427607 1.384648 0.000000 9 H 3.412823 2.153722 1.083371 0.000000 10 H 2.144694 1.083719 2.140441 2.481487 0.000000 11 B 1.562131 2.563895 3.851190 4.717355 2.730380 12 O 2.515569 2.916255 4.299268 4.937027 2.542161 13 H 3.348411 3.869264 5.253531 5.891360 3.471337 14 O 2.584312 3.819617 5.002532 5.947602 4.086439 15 H 2.658579 4.022690 5.025520 6.045588 4.509313 16 H 2.157783 3.386884 3.856104 4.939043 4.284944 17 H 3.416428 3.857487 3.383217 4.266498 4.941071 18 H 5.959285 5.294202 3.964304 3.773174 6.023893 19 H 4.925846 4.026688 2.771218 2.398710 4.582854 20 H 4.955547 4.524027 3.442539 3.607376 5.333354 11 12 13 14 15 11 B 0.000000 12 O 1.360581 0.000000 13 H 1.937067 0.962270 0.000000 14 O 1.367374 2.334546 2.375982 0.000000 15 H 1.964091 3.168215 3.319884 0.959462 0.000000 16 H 2.807407 4.139366 4.696174 2.777416 2.117274 17 H 4.754163 5.908672 6.674727 5.130564 4.546331 18 H 7.497887 8.176038 9.104108 8.374076 8.061446 19 H 6.372454 6.865247 7.789310 7.386390 7.233721 20 H 6.412312 7.204413 8.071796 7.154512 6.783293 16 17 18 19 20 16 H 0.000000 17 H 2.467307 0.000000 18 H 6.294413 4.202192 0.000000 19 H 5.790228 4.275077 1.779050 0.000000 20 H 5.165312 3.359996 1.783781 1.781894 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.815128 -0.255970 0.707089 2 8 0 -3.086136 0.178576 -0.431289 3 6 0 -1.724280 0.112864 -0.283765 4 6 0 -0.998289 1.294589 -0.252485 5 6 0 0.384092 1.241309 -0.142408 6 6 0 1.064617 0.027049 -0.056639 7 6 0 0.307810 -1.149523 -0.105447 8 6 0 -1.071899 -1.114397 -0.216882 9 1 0 -1.652044 -2.028034 -0.265802 10 1 0 0.819884 -2.103629 -0.061750 11 5 0 2.618422 -0.054367 0.082332 12 8 0 3.220825 -1.268502 -0.036686 13 1 0 4.170744 -1.212789 0.106543 14 8 0 3.414838 1.028199 0.334289 15 1 0 2.930885 1.845078 0.472372 16 1 0 0.932284 2.179097 -0.141527 17 1 0 -1.527294 2.236184 -0.328126 18 1 0 -4.869342 -0.190296 0.447327 19 1 0 -3.570234 -1.287790 0.969672 20 1 0 -3.604746 0.392300 1.562339 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2363290 0.5418932 0.4795719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.8108032701 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.01D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000732 0.000148 0.000024 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009510 -0.002154 -0.000045 Ang= 1.12 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) = -522.750179120 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0035 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 -0.000065014 0.000055080 0.000173108 2 8 0.000405142 -0.000570073 -0.000012233 3 6 -0.000350868 0.000682302 -0.000128962 4 6 0.000035491 -0.000470523 0.000572442 5 6 -0.000846032 -0.000269944 0.000021424 6 6 0.000028795 0.001467793 0.000039030 7 6 -0.000088394 -0.000630515 0.000159566 8 6 0.000027505 -0.000160280 -0.000705777 9 1 -0.000001998 0.000072875 0.000174116 10 1 0.000094294 -0.000069620 -0.000021120 11 5 -0.000037279 -0.000627567 -0.000388792 12 8 0.000578775 0.000579500 -0.000145966 13 1 -0.000070921 0.000321345 0.000272822 14 8 -0.000023290 -0.000625506 0.000073986 15 1 0.000331606 0.000168099 0.000322046 16 1 -0.000128100 -0.000185883 -0.000360432 17 1 0.000005241 0.000072848 -0.000146736 18 1 0.000009768 -0.000047326 0.000108832 19 1 -0.000014838 0.000192925 0.000158881 20 1 0.000110116 0.000044470 -0.000166237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467793 RMS 0.000365604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026721 RMS 0.000311310 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 14 13 17 16 18 ITU= 0 -1 0 -1 -1 1 1 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00182 0.00914 0.01221 0.01859 Eigenvalues --- 0.02111 0.02650 0.02769 0.02800 0.02823 Eigenvalues --- 0.02830 0.02859 0.02985 0.03863 0.04988 Eigenvalues --- 0.10154 0.10787 0.14190 0.15016 0.15962 Eigenvalues --- 0.15990 0.16001 0.16043 0.16071 0.16218 Eigenvalues --- 0.17275 0.22042 0.22251 0.23893 0.24124 Eigenvalues --- 0.24753 0.25017 0.25312 0.25982 0.29569 Eigenvalues --- 0.30445 0.31954 0.32077 0.32243 0.33269 Eigenvalues --- 0.33286 0.33304 0.33417 0.43097 0.47592 Eigenvalues --- 0.50340 0.50573 0.53222 0.55821 0.56519 Eigenvalues --- 0.58002 0.59047 0.59953 0.80808 RFO step: Lambda=-2.74488844D-04 EMin= 4.34040259D-08 Quartic linear search produced a step of 0.01867. Iteration 1 RMS(Cart)= 0.11774542 RMS(Int)= 0.03744041 Iteration 2 RMS(Cart)= 0.09434829 RMS(Int)= 0.00502127 Iteration 3 RMS(Cart)= 0.00952139 RMS(Int)= 0.00007410 Iteration 4 RMS(Cart)= 0.00008643 RMS(Int)= 0.00006116 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68325 -0.00026 0.00001 0.00080 0.00081 2.68406 R2 2.05551 -0.00005 0.00000 0.00043 0.00043 2.05594 R3 2.06454 0.00010 -0.00002 -0.00305 -0.00307 2.06148 R4 2.06661 0.00007 -0.00001 -0.00013 -0.00014 2.06647 R5 2.59157 -0.00053 0.00000 -0.00205 -0.00205 2.58951 R6 2.62156 0.00020 0.00001 -0.00304 -0.00302 2.61854 R7 2.62954 -0.00014 0.00001 0.00564 0.00565 2.63519 R8 2.62252 -0.00027 -0.00001 0.00202 0.00203 2.62455 R9 2.04595 -0.00006 0.00000 -0.00065 -0.00066 2.04529 R10 2.63540 0.00102 0.00001 -0.00346 -0.00345 2.63196 R11 2.05273 -0.00005 0.00000 -0.00039 -0.00039 2.05235 R12 2.64525 -0.00045 -0.00001 0.00078 0.00076 2.64601 R13 2.95200 0.00076 -0.00004 -0.00603 -0.00607 2.94593 R14 2.61660 0.00011 0.00000 -0.00416 -0.00417 2.61243 R15 2.04793 0.00000 0.00000 0.00128 0.00129 2.04922 R16 2.04727 -0.00002 -0.00001 0.00028 0.00027 2.04754 R17 2.57112 0.00103 -0.00004 -0.00739 -0.00743 2.56370 R18 2.58396 0.00066 -0.00004 -0.00218 -0.00222 2.58174 R19 1.81843 0.00001 0.00000 0.00008 0.00008 1.81851 R20 1.81312 -0.00036 0.00002 0.00007 0.00009 1.81321 A1 1.86257 -0.00015 -0.00001 -0.00143 -0.00145 1.86112 A2 1.94620 -0.00036 0.00006 0.01579 0.01585 1.96205 A3 1.92496 0.00036 -0.00003 -0.00877 -0.00880 1.91615 A4 1.90887 0.00007 -0.00002 -0.00666 -0.00669 1.90218 A5 1.91497 0.00004 0.00000 -0.00026 -0.00028 1.91469 A6 1.90580 0.00003 0.00001 0.00109 0.00111 1.90690 A7 1.99207 0.00001 0.00008 0.01977 0.01985 2.01193 A8 2.07292 -0.00036 -0.00003 -0.01609 -0.01619 2.05674 A9 2.10948 0.00026 0.00003 0.01846 0.01841 2.12789 A10 2.10002 0.00010 0.00000 -0.00330 -0.00344 2.09658 A11 2.08331 -0.00006 0.00000 0.00091 0.00088 2.08420 A12 2.07552 -0.00009 0.00000 -0.00093 -0.00092 2.07459 A13 2.12427 0.00015 0.00000 0.00009 0.00010 2.12437 A14 2.12278 0.00006 0.00000 0.00071 0.00059 2.12337 A15 2.05965 -0.00032 0.00004 0.00190 0.00187 2.06152 A16 2.10061 0.00027 -0.00003 -0.00301 -0.00311 2.09750 A17 2.05541 -0.00033 0.00001 -0.00035 -0.00042 2.05500 A18 2.13675 0.00054 -0.00003 -0.00600 -0.00603 2.13072 A19 2.09101 -0.00021 0.00003 0.00640 0.00643 2.09744 A20 2.11789 0.00033 0.00000 -0.00042 -0.00049 2.11739 A21 2.07502 -0.00026 -0.00002 0.00017 0.00018 2.07520 A22 2.09025 -0.00007 0.00002 0.00025 0.00031 2.09056 A23 2.08680 -0.00009 0.00000 0.00190 0.00183 2.08863 A24 2.08353 0.00013 0.00001 0.00725 0.00729 2.09082 A25 2.11277 -0.00004 -0.00001 -0.00914 -0.00912 2.10365 A26 2.07045 -0.00057 -0.00001 0.00642 0.00636 2.07681 A27 2.15852 0.00068 -0.00005 -0.00674 -0.00684 2.15168 A28 2.05413 -0.00011 0.00005 0.00008 0.00007 2.05421 A29 1.95237 0.00049 0.00003 -0.00570 -0.00567 1.94670 A30 1.98974 0.00053 -0.00012 -0.00688 -0.00700 1.98273 D1 -3.10454 -0.00004 -0.00014 0.03860 0.03847 -3.06607 D2 -1.02098 -0.00025 -0.00014 0.03857 0.03844 -0.98254 D3 1.09957 -0.00020 -0.00011 0.04457 0.04444 1.14401 D4 -1.97484 -0.00073 -0.00027 -0.42619 -0.42648 -2.40132 D5 1.20864 -0.00080 -0.00021 -0.40064 -0.40081 0.80782 D6 -3.10943 0.00003 0.00001 0.00190 0.00166 -3.10776 D7 0.01816 0.00005 0.00006 0.00772 0.00757 0.02573 D8 -0.00948 0.00010 -0.00005 -0.02298 -0.02298 -0.03246 D9 3.11811 0.00013 0.00000 -0.01716 -0.01707 3.10103 D10 3.11012 0.00000 -0.00004 -0.00076 -0.00101 3.10911 D11 -0.01780 0.00008 0.00000 -0.00053 -0.00071 -0.01851 D12 0.01106 -0.00006 0.00002 0.02549 0.02552 0.03658 D13 -3.11686 0.00002 0.00006 0.02572 0.02582 -3.09104 D14 -0.00464 -0.00004 0.00005 -0.00251 -0.00248 -0.00712 D15 3.11900 0.00011 0.00013 -0.02735 -0.02725 3.09175 D16 -3.13182 -0.00007 -0.00001 -0.00849 -0.00856 -3.14038 D17 -0.00819 0.00008 0.00008 -0.03333 -0.03332 -0.04151 D18 0.01657 -0.00005 -0.00002 0.02459 0.02462 0.04119 D19 -3.13050 0.00000 0.00003 0.03746 0.03748 -3.09302 D20 -3.10665 -0.00020 -0.00011 0.04996 0.04983 -3.05682 D21 0.02946 -0.00015 -0.00006 0.06283 0.06270 0.09216 D22 -0.01492 0.00009 -0.00001 -0.02198 -0.02198 -0.03690 D23 3.11894 0.00006 0.00002 -0.02216 -0.02216 3.09679 D24 3.13200 0.00003 -0.00006 -0.03447 -0.03455 3.09745 D25 -0.01732 0.00001 -0.00002 -0.03464 -0.03473 -0.05205 D26 -2.97582 -0.00005 0.00010 0.26114 0.26125 -2.71457 D27 0.17993 -0.00028 0.00022 0.28150 0.28172 0.46165 D28 0.16019 0.00001 0.00015 0.27425 0.27440 0.43459 D29 -2.96725 -0.00022 0.00027 0.29460 0.29487 -2.67238 D30 0.00142 -0.00003 0.00001 -0.00258 -0.00263 -0.00121 D31 3.12911 -0.00011 -0.00003 -0.00268 -0.00280 3.12631 D32 -3.13238 0.00000 -0.00002 -0.00240 -0.00245 -3.13483 D33 -0.00469 -0.00008 -0.00006 -0.00250 -0.00261 -0.00731 D34 -3.09432 -0.00038 0.00017 0.17097 0.17118 -2.92314 D35 0.03397 -0.00016 0.00005 0.15177 0.15179 0.18576 D36 0.06073 -0.00001 0.00002 0.06895 0.06901 0.12974 D37 -3.06683 -0.00023 0.00014 0.08908 0.08918 -2.97765 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.596743 0.001800 NO RMS Displacement 0.201386 0.001200 NO Predicted change in Energy=-2.394620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007252 0.207279 -0.021190 2 8 0 -0.000282 -0.208531 1.336908 3 6 0 1.223688 -0.176735 1.952247 4 6 0 1.565568 -1.243008 2.768498 5 6 0 2.781051 -1.225522 3.440221 6 6 0 3.673707 -0.164524 3.308844 7 6 0 3.285567 0.918885 2.511252 8 6 0 2.077407 0.920073 1.839325 9 1 0 1.783514 1.771320 1.236826 10 1 0 3.948021 1.773540 2.429758 11 5 0 5.067296 -0.163599 4.007511 12 8 0 5.668815 1.023003 4.273315 13 1 0 6.590757 0.903839 4.522054 14 8 0 5.742039 -1.305235 4.335980 15 1 0 5.333102 -2.104247 3.996847 16 1 0 3.007076 -2.049299 4.110909 17 1 0 0.870722 -2.066504 2.870785 18 1 0 -1.046473 0.202192 -0.343125 19 1 0 0.399620 1.211088 -0.151015 20 1 0 0.569823 -0.496911 -0.626918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420343 0.000000 3 C 2.357358 1.370312 0.000000 4 C 3.515602 2.360398 1.385671 0.000000 5 C 4.670002 3.632356 2.395704 1.388854 0.000000 6 C 4.977632 4.169971 2.800553 2.428858 1.392771 7 C 4.214535 3.667008 2.400878 2.774590 2.390816 8 C 2.883643 2.417222 1.394481 2.409204 2.767953 9 H 2.689921 2.666788 2.149454 3.388170 3.851116 10 H 4.909634 4.551046 3.384314 3.858806 3.373015 11 B 6.489917 5.728393 4.358624 3.868123 2.583876 12 O 7.164211 6.502139 5.156150 4.922998 3.753544 13 H 8.041144 7.404344 6.047891 5.739027 4.496488 14 O 7.370684 6.570498 5.231748 4.461365 3.094542 15 H 7.071574 6.254118 4.978250 4.055229 2.755894 16 H 5.590399 4.486391 3.368499 2.128407 1.086056 17 H 3.782121 2.561930 2.130615 1.082321 2.163530 18 H 1.087956 2.021316 3.250531 4.312025 5.567945 19 H 1.090886 2.095031 2.651199 3.988180 4.950279 20 H 1.093529 2.065138 2.679953 3.616217 4.686366 6 7 8 9 10 6 C 0.000000 7 C 1.400207 0.000000 8 C 2.425698 1.382439 0.000000 9 H 3.407870 2.146385 1.083513 0.000000 10 H 2.145724 1.084399 2.139208 2.471474 0.000000 11 B 1.558919 2.566149 3.849002 4.712095 2.737625 12 O 2.514136 2.965734 4.339713 4.987565 2.631186 13 H 3.335035 3.868829 5.250489 5.886836 3.481112 14 O 2.575700 3.782935 4.961332 5.894054 4.041168 15 H 2.643760 3.941918 4.939733 5.936103 4.405842 16 H 2.154085 3.383279 3.852473 4.935037 4.280858 17 H 3.415574 3.856589 3.382254 4.269883 4.940669 18 H 5.979252 5.237145 3.877766 3.601005 5.924777 19 H 4.958082 3.937225 2.619372 2.038413 4.423561 20 H 5.023425 4.384958 3.219163 3.176706 5.090230 11 12 13 14 15 11 B 0.000000 12 O 1.356650 0.000000 13 H 1.930055 0.962314 0.000000 14 O 1.366200 2.330232 2.373806 0.000000 15 H 1.958796 3.157345 3.302441 0.959511 0.000000 16 H 2.794828 4.068202 4.661849 2.843292 2.329469 17 H 4.745991 5.876550 6.653452 5.143545 4.602420 18 H 7.512657 8.190259 9.082377 8.381543 8.053198 19 H 6.400805 6.882913 7.762871 7.416633 7.248134 20 H 6.466552 7.233405 8.045226 7.213568 6.830195 16 17 18 19 20 16 H 0.000000 17 H 2.470266 0.000000 18 H 6.429532 4.376280 0.000000 19 H 5.965982 4.482836 1.773687 0.000000 20 H 5.549515 3.845528 1.783731 1.781211 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.837832 -0.449311 0.587381 2 8 0 -3.080359 0.333621 -0.324007 3 6 0 -1.720384 0.204786 -0.216179 4 6 0 -0.953005 1.355875 -0.294965 5 6 0 0.430947 1.258811 -0.230398 6 6 0 1.071448 0.031285 -0.079565 7 6 0 0.274770 -1.119656 -0.044635 8 6 0 -1.103805 -1.041659 -0.112344 9 1 0 -1.707351 -1.941403 -0.098465 10 1 0 0.756413 -2.088368 0.029789 11 5 0 2.620075 -0.083231 0.057804 12 8 0 3.227367 -1.244201 -0.294112 13 1 0 4.140247 -1.271432 0.009133 14 8 0 3.404745 0.918537 0.555051 15 1 0 2.905639 1.654181 0.916136 16 1 0 1.013575 2.168589 -0.341602 17 1 0 -1.451645 2.309175 -0.413275 18 1 0 -4.884482 -0.301410 0.329899 19 1 0 -3.602152 -1.512205 0.518498 20 1 0 -3.657474 -0.105412 1.609638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2412177 0.5402798 0.4795211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.8657262383 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.04D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999391 -0.034756 0.000808 0.002924 Ang= -4.00 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.749505852 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0035 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 -0.001272688 -0.001184044 0.000175345 2 8 0.003955415 -0.000030895 -0.000798237 3 6 -0.003491276 0.004339686 -0.001106232 4 6 0.001291461 -0.001540799 0.002004006 5 6 -0.004014243 -0.001711039 -0.000501933 6 6 -0.000002124 0.002718705 0.000710078 7 6 0.001425087 -0.001520516 0.001787749 8 6 -0.001008855 -0.000063622 -0.002381526 9 1 0.001660723 -0.000535493 0.001470289 10 1 -0.000226237 -0.000264014 -0.000218893 11 5 -0.001333522 -0.000893930 -0.001097184 12 8 0.003101679 0.003980484 -0.002306070 13 1 -0.000422340 0.000554164 0.002828018 14 8 0.001157410 -0.002350684 -0.000103227 15 1 -0.000656325 -0.000374624 0.000724052 16 1 0.001188103 -0.000992029 -0.001379896 17 1 -0.000154686 0.000034591 0.000102251 18 1 0.000263033 -0.000509334 0.000460108 19 1 -0.001571856 -0.000339633 0.000013862 20 1 0.000111240 0.000683024 -0.000382561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339686 RMS 0.001661034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009529819 RMS 0.001761241 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 17 16 19 18 DE= 6.73D-04 DEPred=-2.39D-04 R=-2.81D+00 Trust test=-2.81D+00 RLast= 8.60D-01 DXMaxT set to 1.00D-01 ITU= -1 0 -1 0 -1 -1 1 1 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84578. Iteration 1 RMS(Cart)= 0.11526401 RMS(Int)= 0.02525460 Iteration 2 RMS(Cart)= 0.07130044 RMS(Int)= 0.00274064 Iteration 3 RMS(Cart)= 0.00368804 RMS(Int)= 0.00000907 Iteration 4 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000798 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68406 -0.00062 -0.00068 0.00000 -0.00068 2.68338 R2 2.05594 -0.00039 -0.00036 0.00000 -0.00036 2.05558 R3 2.06148 -0.00089 0.00259 0.00000 0.00259 2.06407 R4 2.06647 -0.00017 0.00012 0.00000 0.00012 2.06659 R5 2.58951 -0.00107 0.00174 0.00000 0.00174 2.59125 R6 2.61854 0.00241 0.00255 0.00000 0.00255 2.62109 R7 2.63519 0.00070 -0.00478 0.00000 -0.00478 2.63041 R8 2.62455 -0.00158 -0.00172 0.00000 -0.00172 2.62283 R9 2.04529 0.00008 0.00055 0.00000 0.00055 2.04584 R10 2.63196 0.00237 0.00292 0.00000 0.00292 2.63487 R11 2.05235 0.00015 0.00033 0.00000 0.00033 2.05268 R12 2.64601 -0.00131 -0.00064 0.00000 -0.00064 2.64537 R13 2.94593 0.00167 0.00513 0.00000 0.00513 2.95106 R14 2.61243 0.00197 0.00353 0.00000 0.00353 2.61596 R15 2.04922 -0.00033 -0.00109 0.00000 -0.00109 2.04813 R16 2.04754 -0.00169 -0.00023 0.00000 -0.00023 2.04732 R17 2.56370 0.00524 0.00628 0.00000 0.00628 2.56998 R18 2.58174 0.00268 0.00188 0.00000 0.00188 2.58362 R19 1.81851 0.00026 -0.00007 0.00000 -0.00007 1.81844 R20 1.81321 0.00034 -0.00008 0.00000 -0.00008 1.81313 A1 1.86112 -0.00128 0.00123 0.00000 0.00123 1.86234 A2 1.96205 0.00036 -0.01341 0.00000 -0.01341 1.94864 A3 1.91615 0.00135 0.00745 0.00000 0.00745 1.92360 A4 1.90218 -0.00042 0.00566 0.00000 0.00566 1.90784 A5 1.91469 -0.00009 0.00023 0.00000 0.00024 1.91493 A6 1.90690 0.00003 -0.00093 0.00000 -0.00094 1.90596 A7 2.01193 0.00953 -0.01679 0.00000 -0.01679 1.99514 A8 2.05674 -0.00512 0.01369 0.00000 0.01370 2.07044 A9 2.12789 0.00628 -0.01557 0.00000 -0.01556 2.11233 A10 2.09658 -0.00114 0.00291 0.00000 0.00292 2.09951 A11 2.08420 0.00102 -0.00075 0.00000 -0.00074 2.08345 A12 2.07459 -0.00057 0.00078 0.00000 0.00078 2.07537 A13 2.12437 -0.00045 -0.00008 0.00000 -0.00008 2.12428 A14 2.12337 0.00012 -0.00050 0.00000 -0.00048 2.12289 A15 2.06152 0.00023 -0.00158 0.00000 -0.00157 2.05995 A16 2.09750 -0.00032 0.00263 0.00000 0.00264 2.10014 A17 2.05500 -0.00074 0.00035 0.00000 0.00036 2.05536 A18 2.13072 0.00047 0.00510 0.00000 0.00510 2.13582 A19 2.09744 0.00027 -0.00544 0.00000 -0.00544 2.09200 A20 2.11739 0.00115 0.00042 0.00000 0.00043 2.11782 A21 2.07520 -0.00041 -0.00016 0.00000 -0.00016 2.07504 A22 2.09056 -0.00074 -0.00026 0.00000 -0.00027 2.09030 A23 2.08863 -0.00036 -0.00155 0.00000 -0.00154 2.08709 A24 2.09082 0.00174 -0.00617 0.00000 -0.00617 2.08465 A25 2.10365 -0.00138 0.00772 0.00000 0.00771 2.11136 A26 2.07681 0.00029 -0.00538 0.00000 -0.00537 2.07144 A27 2.15168 -0.00129 0.00579 0.00000 0.00579 2.15747 A28 2.05421 0.00103 -0.00006 0.00000 -0.00005 2.05415 A29 1.94670 0.00146 0.00479 0.00000 0.00479 1.95150 A30 1.98273 0.00006 0.00592 0.00000 0.00592 1.98866 D1 -3.06607 -0.00099 -0.03254 0.00000 -0.03254 -3.09861 D2 -0.98254 -0.00212 -0.03252 0.00000 -0.03252 -1.01505 D3 1.14401 -0.00088 -0.03758 0.00000 -0.03758 1.10642 D4 -2.40132 -0.00039 0.36071 0.00000 0.36072 -2.04061 D5 0.80782 -0.00071 0.33900 0.00000 0.33900 1.14682 D6 -3.10776 -0.00026 -0.00141 0.00000 -0.00137 -3.10914 D7 0.02573 -0.00010 -0.00640 0.00000 -0.00637 0.01936 D8 -0.03246 0.00036 0.01944 0.00000 0.01943 -0.01303 D9 3.10103 0.00051 0.01444 0.00000 0.01443 3.11546 D10 3.10911 -0.00033 0.00085 0.00000 0.00088 3.10999 D11 -0.01851 0.00007 0.00060 0.00000 0.00062 -0.01789 D12 0.03658 -0.00051 -0.02159 0.00000 -0.02159 0.01499 D13 -3.09104 -0.00011 -0.02184 0.00000 -0.02185 -3.11289 D14 -0.00712 0.00022 0.00210 0.00000 0.00210 -0.00502 D15 3.09175 0.00078 0.02305 0.00000 0.02305 3.11480 D16 -3.14038 0.00006 0.00724 0.00000 0.00725 -3.13313 D17 -0.04151 0.00063 0.02818 0.00000 0.02819 -0.01332 D18 0.04119 -0.00062 -0.02082 0.00000 -0.02082 0.02036 D19 -3.09302 -0.00044 -0.03170 0.00000 -0.03170 -3.12472 D20 -3.05682 -0.00121 -0.04215 0.00000 -0.04214 -3.09896 D21 0.09216 -0.00103 -0.05303 0.00000 -0.05302 0.03914 D22 -0.03690 0.00046 0.01859 0.00000 0.01858 -0.01831 D23 3.09679 0.00031 0.01874 0.00000 0.01874 3.11553 D24 3.09745 0.00029 0.02922 0.00000 0.02922 3.12668 D25 -0.05205 0.00014 0.02937 0.00000 0.02938 -0.02267 D26 -2.71457 -0.00069 -0.22096 0.00000 -0.22096 -2.93553 D27 0.46165 -0.00155 -0.23827 0.00000 -0.23827 0.22337 D28 0.43459 -0.00050 -0.23208 0.00000 -0.23208 0.20251 D29 -2.67238 -0.00136 -0.24940 0.00000 -0.24940 -2.92178 D30 -0.00121 0.00008 0.00222 0.00000 0.00223 0.00102 D31 3.12631 -0.00029 0.00237 0.00000 0.00238 3.12869 D32 -3.13483 0.00024 0.00207 0.00000 0.00207 -3.13276 D33 -0.00731 -0.00014 0.00221 0.00000 0.00222 -0.00509 D34 -2.92314 -0.00274 -0.14478 0.00000 -0.14478 -3.06793 D35 0.18576 -0.00197 -0.12838 0.00000 -0.12837 0.05739 D36 0.12974 -0.00041 -0.05836 0.00000 -0.05837 0.07137 D37 -2.97765 -0.00125 -0.07543 0.00000 -0.07542 -3.05307 Item Value Threshold Converged? Maximum Force 0.009530 0.000450 NO RMS Force 0.001761 0.000300 NO Maximum Displacement 0.512872 0.001800 NO RMS Displacement 0.170114 0.001200 NO Predicted change in Energy=-5.663671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003774 0.102533 -0.017515 2 8 0 -0.034141 -0.028496 1.396084 3 6 0 1.202892 -0.059384 1.986905 4 6 0 1.585464 -1.205322 2.668297 5 6 0 2.818269 -1.239136 3.305038 6 6 0 3.688069 -0.149860 3.272861 7 6 0 3.268175 1.000073 2.593906 8 6 0 2.040988 1.051531 1.955413 9 1 0 1.716934 1.948690 1.441765 10 1 0 3.919581 1.866156 2.578263 11 5 0 5.088009 -0.176990 3.964336 12 8 0 5.772193 0.990587 4.099195 13 1 0 6.645895 0.851370 4.477668 14 8 0 5.680625 -1.318049 4.429103 15 1 0 5.187172 -2.118507 4.238439 16 1 0 3.084979 -2.138018 3.853464 17 1 0 0.905848 -2.047484 2.698926 18 1 0 -1.038412 0.158288 -0.348646 19 1 0 0.523821 1.007432 -0.327079 20 1 0 0.481181 -0.768311 -0.467393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419983 0.000000 3 C 2.345199 1.371230 0.000000 4 C 3.383747 2.372038 1.387022 0.000000 5 C 4.561070 3.639505 2.395565 1.387944 0.000000 6 C 4.951765 4.170356 2.799639 2.429083 1.394314 7 C 4.281442 3.660330 2.399227 2.775034 2.392108 8 C 2.995680 2.405300 1.391952 2.410206 2.769984 9 H 2.915242 2.641518 2.143310 3.386659 3.853176 10 H 5.024056 4.540833 3.381983 3.858780 3.374008 11 B 6.469894 5.731875 4.360987 3.873630 2.591245 12 O 7.148268 6.485280 5.142249 4.939452 3.785237 13 H 8.061360 7.408995 6.054722 5.754282 4.516193 14 O 7.355464 6.597022 5.253443 4.459090 3.076172 15 H 7.070507 6.301526 5.018354 4.033801 2.693739 16 H 5.435525 4.496410 3.368533 2.126755 1.086229 17 H 3.581765 2.580173 2.132546 1.082614 2.162903 18 H 1.087765 2.021764 3.244321 4.224465 5.493285 19 H 1.092259 2.086566 2.636997 3.872421 4.848075 20 H 1.093591 2.070128 2.654623 3.353054 4.462610 6 7 8 9 10 6 C 0.000000 7 C 1.399870 0.000000 8 C 2.427321 1.384308 0.000000 9 H 3.412067 2.152592 1.083393 0.000000 10 H 2.144850 1.083824 2.140249 2.479938 0.000000 11 B 1.561636 2.564245 3.850893 4.716570 2.731459 12 O 2.515357 2.921659 4.303650 4.942168 2.551868 13 H 3.347052 3.870357 5.254236 5.891983 3.474236 14 O 2.582990 3.815960 4.998100 5.941937 4.082406 15 H 2.656166 4.014047 5.015956 6.033740 4.498945 16 H 2.157218 3.386393 3.855611 4.938524 4.284402 17 H 3.416304 3.857359 3.383083 4.267051 4.941024 18 H 5.962373 5.283361 3.948326 3.742064 6.005439 19 H 4.930655 4.007953 2.741078 2.332015 4.550780 20 H 4.965492 4.501785 3.408051 3.543172 5.295189 11 12 13 14 15 11 B 0.000000 12 O 1.359975 0.000000 13 H 1.935986 0.962277 0.000000 14 O 1.367193 2.333886 2.374970 0.000000 15 H 1.963276 3.166718 3.317420 0.959470 0.000000 16 H 2.805362 4.131546 4.691077 2.782281 2.137242 17 H 4.752945 5.905247 6.671988 5.130700 4.550261 18 H 7.499818 8.176818 9.100672 8.375674 8.061205 19 H 6.375807 6.865682 7.783941 7.390653 7.236179 20 H 6.419716 7.207098 8.067260 7.163246 6.790745 16 17 18 19 20 16 H 0.000000 17 H 2.467744 0.000000 18 H 6.319264 4.234770 0.000000 19 H 5.824974 4.316846 1.778224 0.000000 20 H 5.227395 3.441251 1.783775 1.781788 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.817975 -0.289174 0.694078 2 8 0 -3.085619 0.205123 -0.417532 3 6 0 -1.723901 0.128790 -0.275517 4 6 0 -0.990364 1.305869 -0.259965 5 6 0 0.392350 1.245014 -0.156091 6 6 0 1.065655 0.027775 -0.060693 7 6 0 0.301696 -1.144667 -0.097875 8 6 0 -1.077929 -1.102081 -0.203376 9 1 0 -1.662412 -2.013400 -0.243593 10 1 0 0.808369 -2.101560 -0.049790 11 5 0 2.618543 -0.060104 0.079029 12 8 0 3.220615 -1.269489 -0.077266 13 1 0 4.166560 -1.222641 0.092943 14 8 0 3.414131 1.012771 0.370914 15 1 0 2.928453 1.821662 0.545255 16 1 0 0.946938 2.178870 -0.171543 17 1 0 -1.513896 2.249934 -0.341870 18 1 0 -4.871337 -0.211543 0.434015 19 1 0 -3.574071 -1.332648 0.905507 20 1 0 -3.611536 0.315446 1.581636 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2360285 0.5417644 0.4795066 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.8215935284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.04D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005779 0.000089 0.000552 Ang= -0.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 0.029057 -0.000719 -0.002377 Ang= 3.34 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) = -522.750203095 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0035 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 -0.000263485 -0.000063893 0.000174882 2 8 0.000859655 -0.000621297 -0.000076695 3 6 -0.000716158 0.001119132 -0.000201549 4 6 0.000159778 -0.000631276 0.000719359 5 6 -0.001200238 -0.000389323 -0.000012202 6 6 0.000012603 0.001580074 0.000163661 7 6 0.000038466 -0.000670367 0.000276522 8 6 -0.000085898 -0.000157379 -0.000915147 9 1 0.000139501 0.000036507 0.000297601 10 1 0.000063395 -0.000105603 -0.000036494 11 5 -0.000216146 -0.000734326 -0.000437875 12 8 0.000982244 0.000964650 -0.000542312 13 1 -0.000174942 0.000415180 0.000640627 14 8 0.000115263 -0.000761609 0.000044383 15 1 0.000210164 0.000016383 0.000388504 16 1 0.000043173 -0.000266243 -0.000459308 17 1 -0.000006834 0.000083810 -0.000128989 18 1 0.000040441 -0.000090396 0.000160639 19 1 -0.000121148 0.000122171 0.000130500 20 1 0.000120168 0.000153805 -0.000186105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580074 RMS 0.000490829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580319 RMS 0.000403507 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 13 17 16 18 20 ITU= 0 -1 0 -1 0 -1 -1 1 1 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00250 0.00857 0.01255 0.01878 Eigenvalues --- 0.02108 0.02605 0.02706 0.02775 0.02824 Eigenvalues --- 0.02830 0.02854 0.02894 0.03484 0.05042 Eigenvalues --- 0.10141 0.10774 0.13388 0.14981 0.15605 Eigenvalues --- 0.15981 0.16002 0.16008 0.16067 0.16178 Eigenvalues --- 0.17167 0.20682 0.22081 0.22905 0.23833 Eigenvalues --- 0.24430 0.25015 0.25226 0.27016 0.28877 Eigenvalues --- 0.29793 0.31952 0.32055 0.32183 0.33246 Eigenvalues --- 0.33264 0.33358 0.33405 0.43197 0.47821 Eigenvalues --- 0.50279 0.50546 0.52690 0.55735 0.56524 Eigenvalues --- 0.57987 0.59210 0.59954 0.81491 RFO step: Lambda=-2.21429897D-04 EMin= 1.20456551D-06 Quartic linear search produced a step of 0.02317. Iteration 1 RMS(Cart)= 0.14848948 RMS(Int)= 0.03683410 Iteration 2 RMS(Cart)= 0.09023796 RMS(Int)= 0.00393830 Iteration 3 RMS(Cart)= 0.00587700 RMS(Int)= 0.00006444 Iteration 4 RMS(Cart)= 0.00002082 RMS(Int)= 0.00006152 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68338 -0.00026 0.00000 0.00308 0.00308 2.68646 R2 2.05558 -0.00009 0.00000 0.00175 0.00176 2.05733 R3 2.06407 0.00002 -0.00001 0.00217 0.00216 2.06623 R4 2.06659 0.00000 0.00000 0.00316 0.00316 2.06975 R5 2.59125 -0.00068 -0.00001 0.00282 0.00282 2.59407 R6 2.62109 0.00046 -0.00001 -0.00394 -0.00392 2.61717 R7 2.63041 -0.00008 0.00002 -0.00154 -0.00155 2.62886 R8 2.62283 -0.00038 0.00001 -0.00015 -0.00010 2.62274 R9 2.04584 -0.00006 0.00000 0.00035 0.00035 2.04619 R10 2.63487 0.00116 -0.00001 0.00454 0.00455 2.63942 R11 2.05268 0.00000 0.00000 -0.00222 -0.00222 2.05045 R12 2.64537 -0.00048 0.00000 -0.00673 -0.00676 2.63861 R13 2.95106 0.00086 -0.00002 0.00088 0.00086 2.95192 R14 2.61596 0.00028 -0.00001 -0.00348 -0.00355 2.61241 R15 2.04813 -0.00005 0.00000 0.00257 0.00258 2.05071 R16 2.04732 -0.00015 0.00000 0.00143 0.00143 2.04875 R17 2.56998 0.00158 -0.00003 -0.01221 -0.01223 2.55775 R18 2.58362 0.00092 -0.00001 -0.00550 -0.00551 2.57811 R19 1.81844 0.00004 0.00000 -0.00033 -0.00033 1.81811 R20 1.81313 -0.00019 0.00000 -0.00496 -0.00496 1.80817 A1 1.86234 -0.00025 -0.00001 0.00310 0.00310 1.86544 A2 1.94864 -0.00027 0.00006 -0.00693 -0.00687 1.94177 A3 1.92360 0.00046 -0.00003 0.00306 0.00303 1.92663 A4 1.90784 0.00004 -0.00002 0.00215 0.00212 1.90997 A5 1.91493 0.00004 0.00000 -0.00172 -0.00172 1.91321 A6 1.90596 -0.00002 0.00000 0.00041 0.00041 1.90638 A7 1.99514 0.00089 0.00007 -0.00962 -0.00955 1.98559 A8 2.07044 -0.00077 -0.00006 0.00592 0.00587 2.07630 A9 2.11233 0.00076 0.00007 -0.00728 -0.00721 2.10512 A10 2.09951 0.00002 -0.00001 0.00107 0.00103 2.10054 A11 2.08345 0.00002 0.00000 -0.00216 -0.00219 2.08127 A12 2.07537 -0.00014 0.00000 0.00116 0.00105 2.07642 A13 2.12428 0.00012 0.00000 0.00127 0.00117 2.12545 A14 2.12289 0.00005 0.00000 0.00110 0.00106 2.12395 A15 2.05995 -0.00023 0.00001 -0.01154 -0.01165 2.04830 A16 2.10014 0.00019 -0.00001 0.01091 0.01079 2.11093 A17 2.05536 -0.00036 0.00000 -0.00225 -0.00235 2.05301 A18 2.13582 0.00054 -0.00002 0.00403 0.00395 2.13977 A19 2.09200 -0.00018 0.00002 -0.00172 -0.00175 2.09025 A20 2.11782 0.00041 0.00000 0.00210 0.00199 2.11981 A21 2.07504 -0.00029 0.00000 -0.00397 -0.00394 2.07110 A22 2.09030 -0.00012 0.00000 0.00181 0.00185 2.09215 A23 2.08709 -0.00014 0.00001 0.00035 0.00026 2.08735 A24 2.08465 0.00029 0.00003 -0.00180 -0.00173 2.08293 A25 2.11136 -0.00015 -0.00003 0.00143 0.00145 2.11281 A26 2.07144 -0.00055 0.00002 -0.00745 -0.00756 2.06388 A27 2.15747 0.00052 -0.00002 0.01926 0.01910 2.17657 A28 2.05415 0.00004 0.00000 -0.01136 -0.01149 2.04266 A29 1.95150 0.00060 -0.00002 -0.00320 -0.00323 1.94827 A30 1.98866 0.00058 -0.00003 0.02884 0.02882 2.01747 D1 -3.09861 -0.00012 0.00014 0.03801 0.03815 -3.06046 D2 -1.01505 -0.00038 0.00014 0.03862 0.03876 -0.97630 D3 1.10642 -0.00028 0.00016 0.03657 0.03672 1.14315 D4 -2.04061 -0.00070 -0.00152 -0.03770 -0.03923 -2.07984 D5 1.14682 -0.00077 -0.00143 -0.03063 -0.03206 1.11476 D6 -3.10914 0.00006 0.00001 0.00756 0.00757 -3.10157 D7 0.01936 0.00008 0.00003 0.03073 0.03075 0.05010 D8 -0.01303 0.00014 -0.00008 0.00032 0.00020 -0.01284 D9 3.11546 0.00016 -0.00006 0.02349 0.02337 3.13883 D10 3.10999 -0.00007 0.00000 0.00944 0.00943 3.11943 D11 -0.01789 0.00007 0.00000 0.01057 0.01057 -0.00732 D12 0.01499 -0.00012 0.00009 0.01651 0.01658 0.03158 D13 -3.11289 0.00003 0.00009 0.01764 0.01772 -3.09517 D14 -0.00502 -0.00002 -0.00001 -0.00220 -0.00218 -0.00720 D15 3.11480 0.00017 -0.00010 0.02208 0.02186 3.13666 D16 -3.13313 -0.00004 -0.00003 -0.02604 -0.02603 3.12402 D17 -0.01332 0.00015 -0.00012 -0.00176 -0.00199 -0.01531 D18 0.02036 -0.00012 0.00009 -0.01238 -0.01227 0.00809 D19 -3.12472 -0.00007 0.00013 0.01042 0.01062 -3.11411 D20 -3.09896 -0.00031 0.00018 -0.03693 -0.03688 -3.13584 D21 0.03914 -0.00026 0.00022 -0.01413 -0.01400 0.02515 D22 -0.01831 0.00014 -0.00008 0.02958 0.02945 0.01113 D23 3.11553 0.00008 -0.00008 0.02025 0.02015 3.13567 D24 3.12668 0.00009 -0.00012 0.00736 0.00723 3.13390 D25 -0.02267 0.00003 -0.00012 -0.00197 -0.00207 -0.02474 D26 -2.93553 -0.00010 0.00093 -0.34486 -0.34387 3.00379 D27 0.22337 -0.00042 0.00101 -0.37565 -0.37473 -0.15136 D28 0.20251 -0.00006 0.00098 -0.32159 -0.32052 -0.11801 D29 -2.92178 -0.00037 0.00105 -0.35238 -0.35138 3.01003 D30 0.00102 -0.00002 -0.00001 -0.03189 -0.03189 -0.03087 D31 3.12869 -0.00016 -0.00001 -0.03306 -0.03308 3.09561 D32 -3.13276 0.00004 -0.00001 -0.02245 -0.02246 3.12797 D33 -0.00509 -0.00010 -0.00001 -0.02363 -0.02364 -0.02873 D34 -3.06793 -0.00074 0.00061 0.22928 0.23009 -2.83783 D35 0.05739 -0.00045 0.00054 0.25854 0.25888 0.31627 D36 0.07137 -0.00004 0.00025 -0.23910 -0.23881 -0.16744 D37 -3.05307 -0.00035 0.00032 -0.26964 -0.26937 2.96075 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 1.295596 0.001800 NO RMS Displacement 0.230777 0.001200 NO Predicted change in Energy=-1.934538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004040 0.173536 -0.015418 2 8 0 -0.032088 -0.104998 1.378175 3 6 0 1.206032 -0.124750 1.970655 4 6 0 1.641461 -1.291979 2.575678 5 6 0 2.871658 -1.304659 3.218098 6 6 0 3.687503 -0.171889 3.263479 7 6 0 3.218808 0.988856 2.644907 8 6 0 1.986306 1.025903 2.019864 9 1 0 1.610402 1.941991 1.578431 10 1 0 3.836664 1.880479 2.674823 11 5 0 5.091002 -0.172486 3.949277 12 8 0 5.876099 0.920280 3.802814 13 1 0 6.793887 0.729096 4.019047 14 8 0 5.585816 -1.194768 4.705155 15 1 0 4.961982 -1.886484 4.924039 16 1 0 3.180480 -2.233816 3.685684 17 1 0 1.015039 -2.173777 2.525851 18 1 0 -1.029358 0.244803 -0.350477 19 1 0 0.517993 1.117147 -0.217848 20 1 0 0.510042 -0.635384 -0.553205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421615 0.000000 3 C 2.340565 1.372721 0.000000 4 C 3.397449 2.375648 1.384946 0.000000 5 C 4.567704 3.640912 2.392198 1.387893 0.000000 6 C 4.943520 4.170636 2.798449 2.431863 1.396722 7 C 4.251683 3.656426 2.397082 2.773990 2.389409 8 C 2.966190 2.400961 1.391133 2.408407 2.766068 9 H 2.871966 2.632117 2.142142 3.384380 3.849677 10 H 4.983981 4.537693 3.381866 3.859175 3.372164 11 B 6.458770 5.732466 4.360070 3.878062 2.596522 12 O 7.043976 6.468132 5.124297 4.932758 3.784034 13 H 7.917549 7.366400 6.012411 5.719750 4.490163 14 O 7.437223 6.619459 5.273038 4.483532 3.096783 15 H 7.295417 6.378681 5.092479 4.110243 2.760110 16 H 5.439050 4.491888 3.359751 2.118431 1.085053 17 H 3.604170 2.587176 2.131486 1.082800 2.163702 18 H 1.088694 2.026117 3.243639 4.249395 5.509400 19 H 1.093402 2.084111 2.608688 3.856145 4.817739 20 H 1.095265 2.074956 2.667399 3.391332 4.499764 6 7 8 9 10 6 C 0.000000 7 C 1.396294 0.000000 8 C 2.423914 1.382430 0.000000 9 H 3.409139 2.152396 1.084151 0.000000 10 H 2.140322 1.085188 2.140817 2.482358 0.000000 11 B 1.562090 2.560314 3.846805 4.712377 2.722546 12 O 2.504729 2.899422 4.280252 4.918124 2.520642 13 H 3.321487 3.838870 5.215138 5.856299 3.446416 14 O 2.593897 3.823030 5.009854 5.951435 4.079083 15 H 2.705844 4.062103 5.076503 6.089614 4.529384 16 H 2.164919 3.386784 3.850556 4.933865 4.287172 17 H 3.419607 3.856555 3.381912 4.265162 4.941735 18 H 5.956769 5.250986 3.914443 3.683676 5.958696 19 H 4.881295 3.937794 2.677988 2.258394 4.468087 20 H 4.987801 4.494829 3.399987 3.521012 5.274101 11 12 13 14 15 11 B 0.000000 12 O 1.353501 0.000000 13 H 1.928091 0.962103 0.000000 14 O 1.364277 2.317738 2.373064 0.000000 15 H 1.976005 3.157637 3.319057 0.956843 0.000000 16 H 2.822881 4.150711 4.684730 2.811509 2.197251 17 H 4.758653 5.902010 6.637122 5.157502 4.627332 18 H 7.491383 8.086497 8.973875 8.449397 8.261904 19 H 6.319849 6.701774 7.582131 7.433958 7.430332 20 H 6.439860 7.084458 7.890120 7.329852 7.168348 16 17 18 19 20 16 H 0.000000 17 H 2.457224 0.000000 18 H 6.336946 4.278124 0.000000 19 H 5.792698 4.313365 1.781255 0.000000 20 H 5.258745 3.478829 1.784820 1.784347 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.811943 -0.403302 0.629578 2 8 0 -3.086657 0.283942 -0.381681 3 6 0 -1.723909 0.189230 -0.246359 4 6 0 -0.985424 1.347408 -0.069327 5 6 0 0.397021 1.263140 0.020064 6 6 0 1.063934 0.038249 -0.055435 7 6 0 0.290387 -1.110189 -0.235299 8 6 0 -1.085718 -1.042625 -0.348810 9 1 0 -1.676307 -1.933442 -0.530559 10 1 0 0.791698 -2.070341 -0.301836 11 5 0 2.615392 -0.084951 0.078456 12 8 0 3.155494 -1.323666 0.154871 13 1 0 4.053769 -1.298271 0.498527 14 8 0 3.478690 0.970982 0.109676 15 1 0 3.097079 1.823181 -0.099319 16 1 0 0.945471 2.189765 0.153888 17 1 0 -1.505005 2.294486 0.005062 18 1 0 -4.866419 -0.326614 0.369861 19 1 0 -3.524602 -1.457222 0.676654 20 1 0 -3.638951 0.061681 1.606035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2493149 0.5437091 0.4785070 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 565.2140831751 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.99D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.018753 -0.000310 0.003160 Ang= -2.18 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.748177198 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0034 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 -0.000567779 0.000267190 -0.000162566 2 8 0.002545040 -0.001698987 -0.001407362 3 6 -0.003581691 0.003266649 0.000474609 4 6 0.000949135 -0.001593944 -0.000506707 5 6 -0.001601604 0.000481143 0.000780675 6 6 -0.000673667 -0.003601474 0.001938340 7 6 0.001232562 0.002655381 0.000550731 8 6 -0.000514665 0.000853320 -0.001578683 9 1 0.000912593 -0.000463433 0.000194548 10 1 -0.000802814 -0.000511349 -0.000186165 11 5 -0.006464850 -0.002311486 0.003038013 12 8 0.007482793 0.004258247 -0.009123707 13 1 -0.000528654 0.002708442 0.005223876 14 8 0.002478545 -0.002157978 0.001529953 15 1 -0.001604835 -0.002094821 -0.002039627 16 1 0.001593145 -0.000248406 -0.000040968 17 1 -0.000104681 0.000294490 0.000496426 18 1 0.000567683 -0.000098957 0.000589121 19 1 -0.001003976 -0.000905752 -0.000505269 20 1 -0.000312281 0.000901726 0.000734760 ------------------------------------------------------------------- Cartesian Forces: Max 0.009123707 RMS 0.002429751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010066090 RMS 0.001808007 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 13 17 16 18 21 20 DE= 2.03D-03 DEPred=-1.93D-04 R=-1.05D+01 Trust test=-1.05D+01 RLast= 8.68D-01 DXMaxT set to 5.01D-02 ITU= -1 0 -1 0 -1 0 -1 -1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95145. Iteration 1 RMS(Cart)= 0.14797232 RMS(Int)= 0.03294800 Iteration 2 RMS(Cart)= 0.07934052 RMS(Int)= 0.00301345 Iteration 3 RMS(Cart)= 0.00460778 RMS(Int)= 0.00001199 Iteration 4 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000284 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68646 -0.00062 -0.00293 0.00000 -0.00293 2.68353 R2 2.05733 -0.00073 -0.00167 0.00000 -0.00167 2.05566 R3 2.06623 -0.00115 -0.00206 0.00000 -0.00206 2.06417 R4 2.06975 -0.00117 -0.00301 0.00000 -0.00301 2.06674 R5 2.59407 -0.00082 -0.00268 0.00000 -0.00268 2.59139 R6 2.61717 0.00212 0.00373 0.00000 0.00373 2.62090 R7 2.62886 0.00126 0.00147 0.00000 0.00147 2.63033 R8 2.62274 -0.00004 0.00009 0.00000 0.00009 2.62283 R9 2.04619 -0.00020 -0.00033 0.00000 -0.00033 2.04586 R10 2.63942 -0.00099 -0.00433 0.00000 -0.00433 2.63509 R11 2.05045 0.00065 0.00211 0.00000 0.00211 2.05257 R12 2.63861 0.00255 0.00643 0.00000 0.00643 2.64504 R13 2.95192 0.00062 -0.00082 0.00000 -0.00082 2.95111 R14 2.61241 0.00179 0.00338 0.00000 0.00338 2.61579 R15 2.05071 -0.00088 -0.00245 0.00000 -0.00245 2.04826 R16 2.04875 -0.00079 -0.00136 0.00000 -0.00136 2.04739 R17 2.55775 0.01007 0.01164 0.00000 0.01164 2.56939 R18 2.57811 0.00323 0.00524 0.00000 0.00524 2.58335 R19 1.81811 0.00013 0.00031 0.00000 0.00031 1.81842 R20 1.80817 0.00210 0.00472 0.00000 0.00472 1.81289 A1 1.86544 -0.00082 -0.00295 0.00000 -0.00295 1.86249 A2 1.94177 0.00133 0.00654 0.00000 0.00654 1.94831 A3 1.92663 -0.00028 -0.00288 0.00000 -0.00288 1.92375 A4 1.90997 -0.00034 -0.00202 0.00000 -0.00202 1.90794 A5 1.91321 0.00026 0.00164 0.00000 0.00164 1.91485 A6 1.90638 -0.00017 -0.00039 0.00000 -0.00039 1.90598 A7 1.98559 0.00496 0.00908 0.00000 0.00908 1.99467 A8 2.07630 -0.00279 -0.00558 0.00000 -0.00558 2.07072 A9 2.10512 0.00339 0.00686 0.00000 0.00686 2.11198 A10 2.10054 -0.00059 -0.00098 0.00000 -0.00098 2.09956 A11 2.08127 0.00082 0.00208 0.00000 0.00208 2.08335 A12 2.07642 -0.00038 -0.00100 0.00000 -0.00100 2.07543 A13 2.12545 -0.00044 -0.00111 0.00000 -0.00110 2.12434 A14 2.12395 0.00010 -0.00101 0.00000 -0.00101 2.12294 A15 2.04830 0.00121 0.01108 0.00000 0.01109 2.05939 A16 2.11093 -0.00131 -0.01026 0.00000 -0.01026 2.10067 A17 2.05301 0.00017 0.00224 0.00000 0.00224 2.05525 A18 2.13977 -0.00073 -0.00376 0.00000 -0.00375 2.13602 A19 2.09025 0.00056 0.00167 0.00000 0.00167 2.09192 A20 2.11981 -0.00005 -0.00189 0.00000 -0.00188 2.11792 A21 2.07110 0.00043 0.00375 0.00000 0.00374 2.07485 A22 2.09215 -0.00038 -0.00176 0.00000 -0.00176 2.09038 A23 2.08735 -0.00045 -0.00025 0.00000 -0.00025 2.08711 A24 2.08293 0.00084 0.00164 0.00000 0.00164 2.08457 A25 2.11281 -0.00039 -0.00138 0.00000 -0.00138 2.11143 A26 2.06388 0.00089 0.00719 0.00000 0.00720 2.07108 A27 2.17657 -0.00369 -0.01817 0.00000 -0.01817 2.15841 A28 2.04266 0.00281 0.01093 0.00000 0.01094 2.05360 A29 1.94827 0.00246 0.00307 0.00000 0.00307 1.95134 A30 2.01747 -0.00210 -0.02742 0.00000 -0.02742 1.99006 D1 -3.06046 -0.00044 -0.03630 0.00000 -0.03630 -3.09676 D2 -0.97630 -0.00060 -0.03688 0.00000 -0.03688 -1.01317 D3 1.14315 -0.00012 -0.03494 0.00000 -0.03494 1.10821 D4 -2.07984 -0.00001 0.03732 0.00000 0.03732 -2.04251 D5 1.11476 -0.00028 0.03050 0.00000 0.03050 1.14526 D6 -3.10157 -0.00009 -0.00720 0.00000 -0.00720 -3.10877 D7 0.05010 -0.00035 -0.02925 0.00000 -0.02925 0.02085 D8 -0.01284 0.00030 -0.00019 0.00000 -0.00018 -0.01302 D9 3.13883 0.00004 -0.02224 0.00000 -0.02223 3.11660 D10 3.11943 -0.00026 -0.00898 0.00000 -0.00898 3.11045 D11 -0.00732 -0.00007 -0.01006 0.00000 -0.01006 -0.01738 D12 0.03158 -0.00047 -0.01578 0.00000 -0.01578 0.01580 D13 -3.09517 -0.00028 -0.01686 0.00000 -0.01686 -3.11203 D14 -0.00720 -0.00007 0.00207 0.00000 0.00207 -0.00512 D15 3.13666 0.00020 -0.02080 0.00000 -0.02079 3.11586 D16 3.12402 0.00019 0.02476 0.00000 0.02476 -3.13440 D17 -0.01531 0.00047 0.00189 0.00000 0.00190 -0.01341 D18 0.00809 0.00000 0.01167 0.00000 0.01167 0.01976 D19 -3.11411 -0.00019 -0.01010 0.00000 -0.01010 -3.12421 D20 -3.13584 -0.00029 0.03509 0.00000 0.03510 -3.10074 D21 0.02515 -0.00047 0.01332 0.00000 0.01332 0.03847 D22 0.01113 -0.00015 -0.02802 0.00000 -0.02802 -0.01688 D23 3.13567 0.00000 -0.01917 0.00000 -0.01917 3.11651 D24 3.13390 0.00001 -0.00688 0.00000 -0.00688 3.12703 D25 -0.02474 0.00017 0.00197 0.00000 0.00197 -0.02277 D26 3.00379 -0.00024 0.32717 0.00000 0.32717 -2.95223 D27 -0.15136 0.00077 0.35654 0.00000 0.35654 0.20518 D28 -0.11801 -0.00043 0.30495 0.00000 0.30495 0.18694 D29 3.01003 0.00059 0.33432 0.00000 0.33432 -2.93884 D30 -0.03087 0.00038 0.03035 0.00000 0.03035 -0.00053 D31 3.09561 0.00020 0.03147 0.00000 0.03147 3.12708 D32 3.12797 0.00022 0.02137 0.00000 0.02137 -3.13385 D33 -0.02873 0.00004 0.02249 0.00000 0.02249 -0.00624 D34 -2.83783 -0.00442 -0.21892 0.00000 -0.21893 -3.05676 D35 0.31627 -0.00531 -0.24631 0.00000 -0.24630 0.06997 D36 -0.16744 0.00139 0.22722 0.00000 0.22722 0.05977 D37 2.96075 0.00239 0.25629 0.00000 0.25629 -3.06615 Item Value Threshold Converged? Maximum Force 0.010066 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 1.232586 0.001800 NO RMS Displacement 0.219664 0.001200 NO Predicted change in Energy=-9.150876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004237 0.106470 -0.016561 2 8 0 -0.034523 -0.031719 1.396437 3 6 0 1.202814 -0.062199 1.986808 4 6 0 1.588086 -1.209384 2.664365 5 6 0 2.821060 -1.242287 3.300817 6 6 0 3.688412 -0.150818 3.271959 7 6 0 3.265995 0.999806 2.596105 8 6 0 2.038267 1.050749 1.958808 9 1 0 1.711606 1.949061 1.448761 10 1 0 3.915893 1.867137 2.582360 11 5 0 5.088850 -0.176844 3.962517 12 8 0 5.778370 0.988798 4.083005 13 1 0 6.655476 0.848603 4.453129 14 8 0 5.676474 -1.314301 4.441806 15 1 0 5.175088 -2.114327 4.271782 16 1 0 3.089891 -2.142877 3.845278 17 1 0 0.910898 -2.053632 2.691453 18 1 0 -1.038907 0.163055 -0.347599 19 1 0 0.522729 1.013468 -0.321211 20 1 0 0.481524 -0.761660 -0.470989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420062 0.000000 3 C 2.344975 1.371303 0.000000 4 C 3.384424 2.372213 1.386921 0.000000 5 C 4.561408 3.639574 2.395401 1.387941 0.000000 6 C 4.951385 4.170373 2.799582 2.429218 1.394430 7 C 4.280011 3.660146 2.399128 2.774988 2.391980 8 C 2.994256 2.405090 1.391912 2.410119 2.769796 9 H 2.913147 2.641060 2.143253 3.386551 3.853013 10 H 5.022126 4.540689 3.381984 3.858807 3.373923 11 B 6.469379 5.731909 4.360945 3.873847 2.591503 12 O 7.143073 6.484507 5.141435 4.939942 3.786191 13 H 8.054854 7.407728 6.053414 5.754427 4.516900 14 O 7.359763 6.598089 5.254370 4.459285 3.075782 15 H 7.081471 6.304357 5.021085 4.033521 2.691593 16 H 5.435714 4.496195 3.368113 2.126354 1.086172 17 H 3.582855 2.580508 2.132497 1.082623 2.162944 18 H 1.087810 2.021976 3.244304 4.225708 5.494112 19 H 1.092314 2.086447 2.635627 3.871656 4.846633 20 H 1.093673 2.070363 2.655235 3.354904 4.464410 6 7 8 9 10 6 C 0.000000 7 C 1.399697 0.000000 8 C 2.427161 1.384218 0.000000 9 H 3.411936 2.152582 1.083430 0.000000 10 H 2.144630 1.083890 2.140277 2.480048 0.000000 11 B 1.561658 2.564057 3.850700 4.716378 2.731029 12 O 2.514845 2.919421 4.301677 4.939627 2.547987 13 H 3.346263 3.867814 5.251773 5.888895 3.470232 14 O 2.583530 3.817344 4.999529 5.943739 4.083961 15 H 2.658048 4.018750 5.020678 6.039560 4.504639 16 H 2.157596 3.386429 3.855377 4.938312 4.284560 17 H 3.416471 3.857339 3.383033 4.266963 4.941085 18 H 5.962152 5.281830 3.946709 3.739258 6.003215 19 H 4.928284 4.004551 2.738016 2.328426 4.546761 20 H 4.966580 4.501457 3.407667 3.542112 5.294186 11 12 13 14 15 11 B 0.000000 12 O 1.359660 0.000000 13 H 1.935603 0.962269 0.000000 14 O 1.367051 2.333106 2.374179 0.000000 15 H 1.963905 3.166855 3.317135 0.959342 0.000000 16 H 2.806220 4.134226 4.693808 2.780791 2.128561 17 H 4.753233 5.906360 6.672829 5.130406 4.548015 18 H 7.499469 8.172354 9.095081 8.379578 8.070866 19 H 6.373118 6.857076 7.773809 7.393642 7.247285 20 H 6.420704 7.201357 8.059626 7.171365 6.808313 16 17 18 19 20 16 H 0.000000 17 H 2.467243 0.000000 18 H 6.320167 4.236894 0.000000 19 H 5.823441 4.316703 1.778371 0.000000 20 H 5.228910 3.443050 1.783826 1.781912 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.817689 -0.294827 0.691636 2 8 0 -3.085690 0.209128 -0.415966 3 6 0 -1.723918 0.131823 -0.274284 4 6 0 -0.990070 1.308458 -0.250899 5 6 0 0.392633 1.246332 -0.147686 6 6 0 1.065565 0.028137 -0.060520 7 6 0 0.301068 -1.143507 -0.104648 8 6 0 -1.078395 -1.099705 -0.210585 9 1 0 -1.663238 -2.010506 -0.257687 10 1 0 0.807431 -2.100901 -0.062092 11 5 0 2.618390 -0.061529 0.079007 12 8 0 3.217338 -1.273512 -0.066028 13 1 0 4.161822 -1.229108 0.112687 14 8 0 3.417453 1.011950 0.358239 15 1 0 2.936104 1.826980 0.514337 16 1 0 0.946979 2.180357 -0.155942 17 1 0 -1.513367 2.253288 -0.325251 18 1 0 -4.871158 -0.217213 0.431808 19 1 0 -3.571724 -1.339456 0.895110 20 1 0 -3.612772 0.303412 1.583958 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2366665 0.5419563 0.4793743 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.8502326301 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.02D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000854 -0.000034 0.000160 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.017833 0.000276 -0.003002 Ang= 2.07 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) = -522.750206415 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0035 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 -0.000282040 -0.000053080 0.000156414 2 8 0.000950553 -0.000685817 -0.000124647 3 6 -0.000836939 0.001276882 -0.000181981 4 6 0.000223637 -0.000744736 0.000689662 5 6 -0.001220414 -0.000257104 -0.000016016 6 6 -0.000027484 0.001290583 0.000252638 7 6 0.000092407 -0.000502868 0.000288355 8 6 -0.000128869 -0.000132149 -0.000951202 9 1 0.000182967 0.000006817 0.000282608 10 1 0.000024083 -0.000141584 -0.000035674 11 5 -0.000493757 -0.000863344 -0.000288655 12 8 0.001319888 0.001183080 -0.000901359 13 1 -0.000253329 0.000471702 0.000883698 14 8 0.000174097 -0.000850170 0.000166312 15 1 0.000247865 0.000003248 0.000179671 16 1 0.000040515 -0.000283272 -0.000437175 17 1 -0.000020149 0.000101836 -0.000103322 18 1 0.000066545 -0.000089702 0.000181964 19 1 -0.000161714 0.000070182 0.000101575 20 1 0.000102136 0.000199495 -0.000142866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319888 RMS 0.000533324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939780 RMS 0.000436338 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 14 13 17 16 18 20 22 ITU= 0 -1 0 -1 0 -1 0 -1 -1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00348 0.00928 0.01402 0.01854 Eigenvalues --- 0.02102 0.02609 0.02716 0.02765 0.02795 Eigenvalues --- 0.02829 0.02855 0.02868 0.03441 0.03848 Eigenvalues --- 0.10125 0.10766 0.12550 0.14985 0.15533 Eigenvalues --- 0.15937 0.15995 0.16004 0.16044 0.16102 Eigenvalues --- 0.17027 0.20082 0.22049 0.22796 0.23852 Eigenvalues --- 0.24216 0.24679 0.25096 0.25368 0.27152 Eigenvalues --- 0.29899 0.31956 0.32070 0.32177 0.33222 Eigenvalues --- 0.33268 0.33305 0.33399 0.42817 0.46413 Eigenvalues --- 0.50379 0.50409 0.52670 0.55751 0.56533 Eigenvalues --- 0.58092 0.58888 0.59930 0.65283 RFO step: Lambda=-5.96052538D-04 EMin= 1.56476349D-04 Quartic linear search produced a step of -0.27571. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.08077635 RMS(Int)= 0.00429472 Iteration 2 RMS(Cart)= 0.00847935 RMS(Int)= 0.00004068 Iteration 3 RMS(Cart)= 0.00007415 RMS(Int)= 0.00002462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68353 -0.00028 -0.00004 0.00206 0.00201 2.68554 R2 2.05566 -0.00012 -0.00002 0.00061 0.00059 2.05625 R3 2.06417 -0.00004 -0.00003 -0.00298 -0.00301 2.06117 R4 2.06674 -0.00006 -0.00004 -0.00046 -0.00050 2.06624 R5 2.59139 -0.00070 -0.00004 0.00019 0.00015 2.59154 R6 2.62090 0.00054 0.00005 -0.00152 -0.00147 2.61944 R7 2.63033 -0.00005 0.00002 0.00339 0.00341 2.63374 R8 2.62283 -0.00040 0.00000 0.00167 0.00167 2.62450 R9 2.04586 -0.00007 0.00000 -0.00021 -0.00021 2.04565 R10 2.63509 0.00107 -0.00006 -0.00225 -0.00231 2.63278 R11 2.05257 0.00003 0.00003 0.00071 0.00074 2.05331 R12 2.64504 -0.00033 0.00009 -0.00053 -0.00045 2.64460 R13 2.95111 0.00091 -0.00001 -0.00356 -0.00357 2.94754 R14 2.61579 0.00036 0.00005 -0.00273 -0.00268 2.61311 R15 2.04826 -0.00010 -0.00003 0.00086 0.00083 2.04908 R16 2.04739 -0.00018 -0.00002 -0.00088 -0.00090 2.04648 R17 2.56939 0.00194 0.00016 0.00173 0.00190 2.57128 R18 2.58335 0.00102 0.00007 -0.00190 -0.00182 2.58153 R19 1.81842 0.00004 0.00000 0.00038 0.00038 1.81880 R20 1.81289 -0.00015 0.00007 0.00053 0.00060 1.81349 A1 1.86249 -0.00028 -0.00004 -0.00191 -0.00196 1.86053 A2 1.94831 -0.00019 0.00009 0.01244 0.01253 1.96084 A3 1.92375 0.00042 -0.00004 -0.00458 -0.00463 1.91912 A4 1.90794 0.00003 -0.00003 -0.00360 -0.00363 1.90431 A5 1.91485 0.00006 0.00002 -0.00227 -0.00226 1.91259 A6 1.90598 -0.00003 -0.00001 -0.00030 -0.00031 1.90567 A7 1.99467 0.00109 0.00013 0.02202 0.02215 2.01682 A8 2.07072 -0.00089 -0.00008 -0.01204 -0.01215 2.05857 A9 2.11198 0.00090 0.00010 0.01525 0.01531 2.12729 A10 2.09956 -0.00001 -0.00001 -0.00381 -0.00386 2.09570 A11 2.08335 0.00005 0.00003 0.00252 0.00254 2.08589 A12 2.07543 -0.00016 -0.00002 -0.00073 -0.00075 2.07468 A13 2.12434 0.00010 -0.00002 -0.00172 -0.00174 2.12260 A14 2.12294 0.00008 -0.00001 -0.00097 -0.00101 2.12193 A15 2.05939 -0.00025 0.00015 0.00298 0.00312 2.06251 A16 2.10067 0.00017 -0.00015 -0.00219 -0.00235 2.09832 A17 2.05525 -0.00038 0.00003 -0.00013 -0.00012 2.05513 A18 2.13602 0.00059 -0.00005 -0.00415 -0.00420 2.13182 A19 2.09192 -0.00022 0.00002 0.00429 0.00432 2.09624 A20 2.11792 0.00041 -0.00003 0.00060 0.00055 2.11847 A21 2.07485 -0.00028 0.00005 0.00128 0.00134 2.07619 A22 2.09038 -0.00013 -0.00002 -0.00190 -0.00191 2.08847 A23 2.08711 -0.00016 0.00000 0.00143 0.00141 2.08852 A24 2.08457 0.00032 0.00002 0.00720 0.00722 2.09179 A25 2.11143 -0.00016 -0.00002 -0.00871 -0.00873 2.10270 A26 2.07108 -0.00052 0.00010 0.00611 0.00621 2.07728 A27 2.15841 0.00045 -0.00026 -0.00352 -0.00378 2.15462 A28 2.05360 0.00007 0.00015 -0.00256 -0.00241 2.05119 A29 1.95134 0.00064 0.00004 -0.00441 -0.00437 1.94697 A30 1.99006 0.00046 -0.00039 0.00821 0.00782 1.99787 D1 -3.09676 -0.00014 -0.00051 0.04110 0.04060 -3.05616 D2 -1.01317 -0.00039 -0.00052 0.04260 0.04208 -0.97109 D3 1.10821 -0.00027 -0.00049 0.04746 0.04696 1.15516 D4 -2.04251 -0.00066 0.00053 -0.21502 -0.21451 -2.25703 D5 1.14526 -0.00073 0.00043 -0.19993 -0.19948 0.94578 D6 -3.10877 0.00005 -0.00010 0.00318 0.00297 -3.10580 D7 0.02085 0.00005 -0.00041 0.00916 0.00865 0.02950 D8 -0.01302 0.00014 0.00000 -0.01128 -0.01126 -0.02428 D9 3.11660 0.00015 -0.00031 -0.00530 -0.00557 3.11103 D10 3.11045 -0.00009 -0.00013 -0.00184 -0.00208 3.10837 D11 -0.01738 0.00006 -0.00014 0.00450 0.00430 -0.01308 D12 0.01580 -0.00014 -0.00022 0.01370 0.01348 0.02927 D13 -3.11203 0.00001 -0.00024 0.02005 0.01985 -3.09217 D14 -0.00512 -0.00002 0.00003 -0.00223 -0.00221 -0.00734 D15 3.11586 0.00016 -0.00029 -0.01240 -0.01271 3.10316 D16 -3.13440 -0.00003 0.00035 -0.00839 -0.00806 3.14072 D17 -0.01341 0.00016 0.00003 -0.01856 -0.01856 -0.03197 D18 0.01976 -0.00011 0.00016 0.01288 0.01306 0.03282 D19 -3.12421 -0.00008 -0.00014 0.01493 0.01480 -3.10941 D20 -3.10074 -0.00029 0.00049 0.02323 0.02371 -3.07704 D21 0.03847 -0.00026 0.00019 0.02528 0.02545 0.06392 D22 -0.01688 0.00011 -0.00039 -0.01040 -0.01079 -0.02767 D23 3.11651 0.00008 -0.00027 -0.01285 -0.01313 3.10338 D24 3.12703 0.00008 -0.00010 -0.01238 -0.01248 3.11455 D25 -0.02277 0.00004 0.00003 -0.01483 -0.01482 -0.03759 D26 -2.95223 -0.00007 0.00460 0.03810 0.04270 -2.90952 D27 0.20518 -0.00031 0.00502 0.03677 0.04179 0.24697 D28 0.18694 -0.00004 0.00429 0.04019 0.04448 0.23142 D29 -2.93884 -0.00028 0.00470 0.03886 0.04356 -2.89528 D30 -0.00053 0.00001 0.00043 -0.00268 -0.00228 -0.00281 D31 3.12708 -0.00013 0.00044 -0.00900 -0.00857 3.11851 D32 -3.13385 0.00005 0.00030 -0.00022 0.00006 -3.13379 D33 -0.00624 -0.00009 0.00032 -0.00654 -0.00623 -0.01247 D34 -3.05676 -0.00093 -0.00308 -0.01373 -0.01681 -3.07357 D35 0.06997 -0.00070 -0.00347 -0.01249 -0.01596 0.05401 D36 0.05977 0.00008 0.00320 -0.01860 -0.01540 0.04437 D37 -3.06615 -0.00015 0.00361 -0.01999 -0.01638 -3.08253 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.317902 0.001800 NO RMS Displacement 0.085134 0.001200 NO Predicted change in Energy=-2.324686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027858 0.176708 -0.022383 2 8 0 -0.011734 -0.151869 1.360145 3 6 0 1.222623 -0.136570 1.957490 4 6 0 1.600332 -1.246559 2.696853 5 6 0 2.825466 -1.248324 3.350978 6 6 0 3.693838 -0.161397 3.276499 7 6 0 3.274967 0.958666 2.549522 8 6 0 2.055865 0.979012 1.897212 9 1 0 1.736905 1.861454 1.356520 10 1 0 3.920011 1.829307 2.508655 11 5 0 5.090502 -0.165916 3.970900 12 8 0 5.770204 1.006363 4.094081 13 1 0 6.640563 0.871339 4.482145 14 8 0 5.687307 -1.295535 4.454613 15 1 0 5.193392 -2.103591 4.299564 16 1 0 3.083843 -2.114529 3.953928 17 1 0 0.925488 -2.091065 2.753650 18 1 0 -1.073308 0.206750 -0.322608 19 1 0 0.429422 1.146289 -0.223584 20 1 0 0.495938 -0.593434 -0.595151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421128 0.000000 3 C 2.362571 1.371384 0.000000 4 C 3.474325 2.363027 1.386146 0.000000 5 C 4.642385 3.635291 2.397272 1.388825 0.000000 6 C 4.984773 4.171783 2.801305 2.428237 1.393208 7 C 4.258498 3.667466 2.400449 2.772927 2.390646 8 C 2.944561 2.417085 1.393717 2.408341 2.768889 9 H 2.802522 2.666687 2.148895 3.387461 3.851435 10 H 4.972213 4.550028 3.382951 3.857108 3.373329 11 B 6.500870 5.731410 4.360639 3.869402 2.585788 12 O 7.158989 6.499748 5.152845 4.941228 3.782499 13 H 8.077197 7.419360 6.061669 5.751233 4.508600 14 O 7.407705 6.585042 5.245210 4.449211 3.067633 15 H 7.151254 6.288302 5.012134 4.026569 2.690422 16 H 5.544682 4.490250 3.370790 2.129416 1.086562 17 H 3.709180 2.565292 2.131247 1.082511 2.162621 18 H 1.088120 2.021683 3.253923 4.286911 5.550938 19 H 1.090722 2.094762 2.651787 3.952937 4.924702 20 H 1.093409 2.067823 2.693097 3.533207 4.628987 6 7 8 9 10 6 C 0.000000 7 C 1.399460 0.000000 8 C 2.426092 1.382799 0.000000 9 H 3.407027 2.145674 1.082953 0.000000 10 H 2.145610 1.084329 2.138201 2.468684 0.000000 11 B 1.559770 2.565379 3.849684 4.710820 2.736627 12 O 2.518610 2.934987 4.315472 4.949033 2.571776 13 H 3.347134 3.881996 5.264307 5.898790 3.494820 14 O 2.578398 3.811847 4.990114 5.930467 4.083469 15 H 2.658465 4.015023 5.011767 6.027469 4.505168 16 H 2.155395 3.384288 3.854454 4.936518 4.282736 17 H 3.414785 3.855202 3.381806 4.269985 4.939283 18 H 5.984546 5.265169 3.913530 3.668080 5.965063 19 H 4.961556 3.977744 2.677886 2.172026 4.485070 20 H 5.040129 4.474481 3.334341 3.372757 5.218003 11 12 13 14 15 11 B 0.000000 12 O 1.360664 0.000000 13 H 1.933897 0.962470 0.000000 14 O 1.366087 2.331434 2.367445 0.000000 15 H 1.968042 3.169660 3.313283 0.959660 0.000000 16 H 2.797152 4.120211 4.673828 2.774790 2.137704 17 H 4.747130 5.904413 6.665255 5.118698 4.539274 18 H 7.521014 8.184142 9.112142 8.413359 8.122418 19 H 6.406344 6.869190 7.797291 7.449388 7.329119 20 H 6.491657 7.236445 8.104376 7.276219 6.950171 16 17 18 19 20 16 H 0.000000 17 H 2.469761 0.000000 18 H 6.399922 4.328798 0.000000 19 H 5.927098 4.426112 1.775032 0.000000 20 H 5.450239 3.693491 1.782444 1.780203 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.850162 -0.399091 0.610765 2 8 0 -3.081648 0.301485 -0.357833 3 6 0 -1.721226 0.181258 -0.233369 4 6 0 -0.963972 1.342275 -0.230949 5 6 0 0.419817 1.256370 -0.149800 6 6 0 1.070586 0.027651 -0.061610 7 6 0 0.284917 -1.129896 -0.097643 8 6 0 -1.093514 -1.062122 -0.184042 9 1 0 -1.685976 -1.967347 -0.232442 10 1 0 0.773701 -2.097314 -0.066608 11 5 0 2.620655 -0.082733 0.072488 12 8 0 3.215376 -1.291417 -0.119335 13 1 0 4.162329 -1.250032 0.047744 14 8 0 3.425972 0.973514 0.391862 15 1 0 2.956958 1.792174 0.567274 16 1 0 0.994052 2.178075 -0.186289 17 1 0 -1.470297 2.296673 -0.298693 18 1 0 -4.893526 -0.278006 0.326628 19 1 0 -3.609450 -1.462488 0.641093 20 1 0 -3.687348 0.034596 1.601194 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2517645 0.5406419 0.4766050 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.5318436456 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 2.01D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.017138 0.000613 0.002048 Ang= -1.98 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.750411846 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0035 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 -0.000428806 -0.001308210 0.000676005 2 8 0.002753223 0.000237034 -0.000284099 3 6 -0.002506723 0.002757626 -0.001405954 4 6 0.001296195 -0.002270808 0.001753936 5 6 -0.002961660 -0.000282728 -0.000424158 6 6 0.000664160 0.002117745 0.000407259 7 6 0.000813194 -0.000712334 0.000751565 8 6 -0.001377979 0.000030859 -0.001675826 9 1 0.000430983 -0.000242698 0.000120939 10 1 0.000045079 -0.000472162 -0.000100461 11 5 -0.000330997 -0.000034310 0.000142365 12 8 0.000847434 0.000607128 -0.000975622 13 1 -0.000213684 0.000654268 0.000475597 14 8 0.000799909 -0.001852902 0.001274577 15 1 0.000268446 0.000614079 -0.000296579 16 1 0.000003546 -0.000582151 -0.001305833 17 1 -0.000200240 0.000210874 0.000000240 18 1 0.000308725 -0.000219939 0.000505710 19 1 -0.000383157 0.000414915 0.000562972 20 1 0.000172352 0.000333714 -0.000202633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961660 RMS 0.001075150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002734050 RMS 0.000821506 Search for a local minimum. Step number 23 out of a maximum of 97 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 17 16 19 18 20 22 23 DE= -2.05D-04 DEPred=-2.32D-04 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4182D-02 9.7307D-01 Trust test= 8.84D-01 RLast= 3.24D-01 DXMaxT set to 8.42D-02 ITU= 1 0 -1 0 -1 0 -1 0 -1 -1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 0 Eigenvalues --- 0.00027 0.00306 0.01174 0.01326 0.01894 Eigenvalues --- 0.02115 0.02637 0.02729 0.02763 0.02793 Eigenvalues --- 0.02833 0.02858 0.02876 0.03783 0.03875 Eigenvalues --- 0.10203 0.10798 0.12161 0.14948 0.15677 Eigenvalues --- 0.15990 0.16011 0.16042 0.16092 0.16119 Eigenvalues --- 0.17283 0.20682 0.22076 0.23237 0.23867 Eigenvalues --- 0.24529 0.24960 0.25253 0.27214 0.29743 Eigenvalues --- 0.31204 0.31957 0.32261 0.32542 0.33237 Eigenvalues --- 0.33266 0.33654 0.33799 0.43771 0.47590 Eigenvalues --- 0.50385 0.50933 0.53616 0.55743 0.56564 Eigenvalues --- 0.58092 0.59215 0.59960 0.88904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-1.04320703D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.44507 -1.44507 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.236 Iteration 1 RMS(Cart)= 0.07771759 RMS(Int)= 0.02399508 Iteration 2 RMS(Cart)= 0.07312997 RMS(Int)= 0.00336152 Iteration 3 RMS(Cart)= 0.00460113 RMS(Int)= 0.00007780 Iteration 4 RMS(Cart)= 0.00001250 RMS(Int)= 0.00007752 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68554 -0.00165 0.00069 0.00137 0.00206 2.68760 R2 2.05625 -0.00045 0.00020 0.00014 0.00034 2.05659 R3 2.06117 0.00012 -0.00102 -0.00434 -0.00537 2.05580 R4 2.06624 -0.00005 -0.00017 -0.00094 -0.00111 2.06514 R5 2.59154 -0.00273 0.00005 -0.00191 -0.00185 2.58969 R6 2.61944 0.00163 -0.00050 -0.00041 -0.00090 2.61854 R7 2.63374 -0.00044 0.00116 0.00449 0.00566 2.63940 R8 2.62450 -0.00152 0.00057 0.00053 0.00110 2.62560 R9 2.04565 -0.00004 -0.00007 -0.00027 -0.00034 2.04531 R10 2.63278 0.00213 -0.00079 -0.00134 -0.00213 2.63065 R11 2.05331 -0.00026 0.00025 0.00031 0.00056 2.05386 R12 2.64460 -0.00033 -0.00015 -0.00142 -0.00159 2.64301 R13 2.94754 0.00150 -0.00122 -0.00545 -0.00667 2.94087 R14 2.61311 0.00144 -0.00091 -0.00245 -0.00337 2.60974 R15 2.04908 -0.00035 0.00028 0.00077 0.00106 2.05014 R16 2.04648 -0.00039 -0.00031 -0.00187 -0.00218 2.04431 R17 2.57128 0.00134 0.00065 -0.00071 -0.00007 2.57121 R18 2.58153 0.00185 -0.00062 -0.00333 -0.00395 2.57758 R19 1.81880 -0.00009 0.00013 0.00021 0.00034 1.81915 R20 1.81349 -0.00060 0.00020 0.00079 0.00100 1.81449 A1 1.86053 -0.00070 -0.00067 -0.00452 -0.00521 1.85532 A2 1.96084 -0.00087 0.00427 0.01606 0.02032 1.98116 A3 1.91912 0.00091 -0.00158 -0.00573 -0.00734 1.91178 A4 1.90431 0.00015 -0.00124 -0.00572 -0.00695 1.89736 A5 1.91259 0.00022 -0.00077 -0.00232 -0.00313 1.90946 A6 1.90567 0.00028 -0.00011 0.00174 0.00162 1.90729 A7 2.01682 0.00172 0.00754 0.03321 0.04076 2.05757 A8 2.05857 -0.00178 -0.00414 -0.01883 -0.02303 2.03554 A9 2.12729 0.00161 0.00521 0.02239 0.02748 2.15476 A10 2.09570 0.00019 -0.00131 -0.00453 -0.00593 2.08977 A11 2.08589 0.00003 0.00086 0.00283 0.00367 2.08955 A12 2.07468 -0.00026 -0.00026 -0.00110 -0.00138 2.07329 A13 2.12260 0.00023 -0.00059 -0.00167 -0.00229 2.12032 A14 2.12193 0.00045 -0.00034 -0.00036 -0.00073 2.12120 A15 2.06251 -0.00082 0.00106 0.00207 0.00313 2.06564 A16 2.09832 0.00038 -0.00080 -0.00180 -0.00260 2.09571 A17 2.05513 -0.00085 -0.00004 -0.00123 -0.00131 2.05382 A18 2.13182 0.00148 -0.00143 -0.00273 -0.00416 2.12766 A19 2.09624 -0.00062 0.00147 0.00396 0.00544 2.10168 A20 2.11847 0.00076 0.00019 0.00198 0.00213 2.12060 A21 2.07619 -0.00059 0.00046 -0.00100 -0.00053 2.07566 A22 2.08847 -0.00017 -0.00065 -0.00098 -0.00161 2.08686 A23 2.08852 -0.00056 0.00048 0.00074 0.00119 2.08971 A24 2.09179 0.00058 0.00246 0.01033 0.01277 2.10456 A25 2.10270 -0.00002 -0.00297 -0.01123 -0.01421 2.08849 A26 2.07728 -0.00148 0.00211 0.00335 0.00546 2.08274 A27 2.15462 0.00107 -0.00129 -0.00243 -0.00372 2.15090 A28 2.05119 0.00040 -0.00082 -0.00100 -0.00182 2.04937 A29 1.94697 0.00102 -0.00149 -0.00264 -0.00413 1.94284 A30 1.99787 -0.00049 0.00266 0.00403 0.00669 2.00457 D1 -3.05616 -0.00026 0.01383 0.03995 0.05382 -3.00234 D2 -0.97109 -0.00102 0.01433 0.03929 0.05361 -0.91748 D3 1.15516 -0.00062 0.01599 0.04841 0.06438 1.21955 D4 -2.25703 -0.00074 -0.07306 -0.29260 -0.36572 -2.62275 D5 0.94578 -0.00098 -0.06794 -0.27404 -0.34191 0.60387 D6 -3.10580 0.00003 0.00101 0.00393 0.00458 -3.10122 D7 0.02950 0.00000 0.00295 0.01491 0.01755 0.04705 D8 -0.02428 0.00032 -0.00383 -0.01328 -0.01703 -0.04131 D9 3.11103 0.00028 -0.00190 -0.00230 -0.00407 3.10696 D10 3.10837 -0.00021 -0.00071 -0.00546 -0.00652 3.10185 D11 -0.01308 -0.00010 0.00146 0.00347 0.00473 -0.00835 D12 0.02927 -0.00038 0.00459 0.01395 0.01852 0.04780 D13 -3.09217 -0.00027 0.00676 0.02288 0.02978 -3.06240 D14 -0.00734 0.00006 -0.00075 0.00165 0.00084 -0.00650 D15 3.10316 0.00043 -0.00433 -0.00181 -0.00616 3.09699 D16 3.14072 0.00010 -0.00275 -0.00964 -0.01249 3.12823 D17 -0.03197 0.00047 -0.00632 -0.01310 -0.01949 -0.05146 D18 0.03282 -0.00039 0.00445 0.00909 0.01358 0.04641 D19 -3.10941 -0.00030 0.00504 0.01782 0.02287 -3.08654 D20 -3.07704 -0.00075 0.00807 0.01255 0.02060 -3.05644 D21 0.06392 -0.00066 0.00867 0.02128 0.02989 0.09380 D22 -0.02767 0.00033 -0.00367 -0.00843 -0.01207 -0.03974 D23 3.10338 0.00032 -0.00447 -0.00895 -0.01344 3.08994 D24 3.11455 0.00024 -0.00425 -0.01696 -0.02121 3.09334 D25 -0.03759 0.00023 -0.00505 -0.01749 -0.02258 -0.06017 D26 -2.90952 -0.00031 0.01454 0.03670 0.05123 -2.85829 D27 0.24697 -0.00037 0.01423 0.04269 0.05692 0.30389 D28 0.23142 -0.00022 0.01515 0.04562 0.06077 0.29219 D29 -2.89528 -0.00028 0.01484 0.05162 0.06646 -2.82882 D30 -0.00281 0.00006 -0.00078 -0.00297 -0.00384 -0.00665 D31 3.11851 -0.00005 -0.00292 -0.01170 -0.01468 3.10383 D32 -3.13379 0.00008 0.00002 -0.00244 -0.00247 -3.13626 D33 -0.01247 -0.00003 -0.00212 -0.01117 -0.01330 -0.02577 D34 -3.07357 -0.00055 -0.00572 0.02736 0.02164 -3.05193 D35 0.05401 -0.00048 -0.00544 0.02170 0.01626 0.07027 D36 0.04437 0.00028 -0.00525 -0.01468 -0.01992 0.02446 D37 -3.08253 0.00023 -0.00558 -0.00880 -0.01439 -3.09692 Item Value Threshold Converged? Maximum Force 0.002734 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.605368 0.001800 NO RMS Displacement 0.144925 0.001200 NO Predicted change in Energy=-3.346810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088625 0.279938 -0.009339 2 8 0 0.059761 -0.339140 1.262441 3 6 0 1.279893 -0.250605 1.880055 4 6 0 1.629425 -1.297663 2.717660 5 6 0 2.830820 -1.251180 3.414038 6 6 0 3.705026 -0.175330 3.286753 7 6 0 3.308221 0.891480 2.473979 8 6 0 2.114155 0.865158 1.780641 9 1 0 1.820048 1.721276 1.188310 10 1 0 3.951865 1.761566 2.398789 11 5 0 5.084761 -0.147082 4.006069 12 8 0 5.749382 1.034013 4.126914 13 1 0 6.620310 0.907165 4.516905 14 8 0 5.687508 -1.261553 4.511183 15 1 0 5.204607 -2.079721 4.372013 16 1 0 3.063370 -2.064118 4.096909 17 1 0 0.956007 -2.140169 2.807840 18 1 0 -1.147074 0.221874 -0.255731 19 1 0 0.215814 1.324279 -0.021832 20 1 0 0.488492 -0.273087 -0.754566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422217 0.000000 3 C 2.392514 1.370403 0.000000 4 C 3.588460 2.345266 1.385672 0.000000 5 C 4.752578 3.624908 2.399924 1.389408 0.000000 6 C 5.046115 4.172844 2.804592 2.427265 1.392081 7 C 4.251989 3.678959 2.402336 2.769491 2.388015 8 C 2.898059 2.437088 1.396712 2.406400 2.767758 9 H 2.674855 2.710981 2.158377 3.389578 3.848509 10 H 4.931517 4.566478 3.384871 3.854126 3.371070 11 B 6.562757 5.728438 4.359780 3.863053 2.578717 12 O 7.194411 6.516329 5.164780 4.939307 3.774693 13 H 8.117272 7.428702 6.067410 5.745214 4.498333 14 O 7.495000 6.563285 5.231819 4.436898 3.060147 15 H 7.265159 6.258474 4.995889 4.016270 2.690550 16 H 5.682512 4.475647 3.374028 2.132130 1.086858 17 H 3.858066 2.536774 2.129822 1.082332 2.161644 18 H 1.088299 2.018919 3.267259 4.342694 5.608987 19 H 1.087882 2.107290 2.688809 4.046936 5.027569 20 H 1.092823 2.063126 2.751008 3.795766 4.880618 6 7 8 9 10 6 C 0.000000 7 C 1.398621 0.000000 8 C 2.425255 1.381016 0.000000 9 H 3.399076 2.134517 1.081801 0.000000 10 H 2.144989 1.084887 2.136079 2.451841 0.000000 11 B 1.556240 2.565543 3.847293 4.699881 2.740391 12 O 2.519479 2.951572 4.329941 4.954532 2.597464 13 H 3.344242 3.891494 5.272034 5.897867 3.512409 14 O 2.570865 3.800889 4.974697 5.907283 4.076017 15 H 2.655793 4.003355 4.993838 6.003231 4.496495 16 H 2.153043 3.380742 3.853150 4.933052 4.278890 17 H 3.412778 3.851658 3.380597 4.275535 4.936196 18 H 6.020784 5.267764 3.898235 3.624538 5.951160 19 H 5.036880 3.997420 2.657705 2.048321 4.473109 20 H 5.166034 4.441913 3.219573 3.086307 5.106702 11 12 13 14 15 11 B 0.000000 12 O 1.360628 0.000000 13 H 1.931399 0.962652 0.000000 14 O 1.363997 2.328328 2.360824 0.000000 15 H 1.970627 3.170520 3.308580 0.960189 0.000000 16 H 2.787347 4.100486 4.653681 2.775219 2.158894 17 H 4.738646 5.898461 6.655185 5.104944 4.527791 18 H 7.558759 8.211471 9.142206 8.463778 8.188846 19 H 6.488107 6.922191 7.860769 7.561361 7.468677 20 H 6.618551 7.294815 8.171939 7.465584 7.196352 16 17 18 19 20 16 H 0.000000 17 H 2.471530 0.000000 18 H 6.472949 4.403143 0.000000 19 H 6.045977 4.534019 1.768465 0.000000 20 H 5.777075 4.049112 1.780140 1.778434 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.911982 -0.517738 0.428588 2 8 0 -3.070338 0.418062 -0.233692 3 6 0 -1.714943 0.236774 -0.143999 4 6 0 -0.930659 1.377726 -0.200674 5 6 0 0.453657 1.264586 -0.164300 6 6 0 1.080549 0.025706 -0.063933 7 6 0 0.269824 -1.113954 -0.057662 8 6 0 -1.107323 -1.020102 -0.100815 9 1 0 -1.704698 -1.921534 -0.130074 10 1 0 0.739154 -2.091656 -0.029208 11 5 0 2.626946 -0.106787 0.050024 12 8 0 3.211897 -1.312216 -0.186792 13 1 0 4.157294 -1.283653 -0.007605 14 8 0 3.442093 0.928603 0.402148 15 1 0 2.987627 1.751458 0.597937 16 1 0 1.048036 2.170219 -0.252620 17 1 0 -1.417467 2.342163 -0.266417 18 1 0 -4.929377 -0.285585 0.119705 19 1 0 -3.696825 -1.552704 0.171607 20 1 0 -3.822421 -0.388361 1.510023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2918495 0.5384448 0.4716693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.1010338053 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.79D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.018355 0.000959 0.002841 Ang= -2.13 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.750924784 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0035 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 0.000097562 -0.004700763 0.001355256 2 8 0.004668107 0.002676936 -0.000251995 3 6 -0.006018525 0.006349923 -0.002556695 4 6 0.003690690 -0.004591582 0.003251825 5 6 -0.005561897 -0.001023284 -0.001939191 6 6 0.000966253 0.003255368 0.000334467 7 6 0.002596752 -0.001274208 0.002361083 8 6 -0.004028016 -0.000260537 -0.003460871 9 1 0.000837316 -0.000896923 -0.000791472 10 1 -0.000161717 -0.000762033 -0.000311083 11 5 -0.000601971 0.001093321 0.000004858 12 8 0.001454952 0.000934614 -0.001447776 13 1 -0.000375428 0.000930093 0.000650306 14 8 0.001693929 -0.003964781 0.002887845 15 1 0.000432989 0.001351722 -0.000800347 16 1 -0.000061807 -0.001038838 -0.001940818 17 1 -0.000579846 0.000375566 0.000340512 18 1 0.000613369 -0.000684667 0.000666894 19 1 -0.000385229 0.001298586 0.002148191 20 1 0.000722516 0.000931486 -0.000500990 ------------------------------------------------------------------- Cartesian Forces: Max 0.006349923 RMS 0.002331793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006603742 RMS 0.001668342 Search for a local minimum. Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 23 24 DE= -5.13D-04 DEPred=-3.35D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 1.4158D-01 1.6054D+00 Trust test= 1.53D+00 RLast= 5.35D-01 DXMaxT set to 1.42D-01 ITU= 1 1 0 -1 0 -1 0 -1 0 -1 -1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03051 0.00109 0.00321 0.01106 0.01311 Eigenvalues --- 0.02020 0.02204 0.02698 0.02755 0.02786 Eigenvalues --- 0.02829 0.02857 0.02872 0.03275 0.03836 Eigenvalues --- 0.10111 0.10291 0.11904 0.14933 0.15054 Eigenvalues --- 0.15921 0.16000 0.16016 0.16053 0.16073 Eigenvalues --- 0.16765 0.20600 0.21969 0.23099 0.23851 Eigenvalues --- 0.24260 0.24543 0.25108 0.27116 0.29197 Eigenvalues --- 0.31099 0.31959 0.32061 0.32348 0.33235 Eigenvalues --- 0.33267 0.33543 0.33783 0.42851 0.47477 Eigenvalues --- 0.50268 0.50622 0.53595 0.55438 0.56216 Eigenvalues --- 0.57398 0.58827 0.59925 0.64104 RFO step: Lambda=-3.18322915D-02 EMin=-3.05088568D-02 I= 1 Eig= -3.05D-02 Dot1= -2.28D-03 I= 1 Stepn= -3.54D-01 RXN= 3.54D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.28D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.54D-01 in eigenvector direction(s). Step.Grad= 6.19D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09569222 RMS(Int)= 0.00867012 Iteration 2 RMS(Cart)= 0.01111416 RMS(Int)= 0.00042903 Iteration 3 RMS(Cart)= 0.00014216 RMS(Int)= 0.00042060 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00042060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68760 -0.00476 0.00000 -0.02412 -0.02412 2.66348 R2 2.05659 -0.00071 0.00000 0.00043 0.00043 2.05702 R3 2.05580 0.00112 0.00000 0.01033 0.01033 2.06613 R4 2.06514 0.00025 0.00000 0.00365 0.00365 2.06879 R5 2.58969 -0.00660 0.00000 -0.02226 -0.02226 2.56743 R6 2.61854 0.00353 0.00000 0.01238 0.01260 2.63114 R7 2.63940 -0.00186 0.00000 -0.00675 -0.00647 2.63294 R8 2.62560 -0.00344 0.00000 -0.01070 -0.01075 2.61485 R9 2.04531 0.00010 0.00000 0.00312 0.00312 2.04843 R10 2.63065 0.00387 0.00000 0.00465 0.00437 2.63502 R11 2.05386 -0.00046 0.00000 0.00051 0.00051 2.05437 R12 2.64301 -0.00039 0.00000 -0.00216 -0.00238 2.64063 R13 2.94087 0.00291 0.00000 -0.00632 -0.00632 2.93454 R14 2.60974 0.00367 0.00000 0.01575 0.01581 2.62555 R15 2.05014 -0.00069 0.00000 -0.00079 -0.00079 2.04935 R16 2.04431 -0.00050 0.00000 -0.00319 -0.00319 2.04112 R17 2.57121 0.00206 0.00000 -0.00533 -0.00533 2.56588 R18 2.57758 0.00386 0.00000 0.00238 0.00238 2.57996 R19 1.81915 -0.00020 0.00000 0.00025 0.00025 1.81940 R20 1.81449 -0.00125 0.00000 0.00208 0.00208 1.81657 A1 1.85532 -0.00096 0.00000 0.00478 0.00460 1.85992 A2 1.98116 -0.00324 0.00000 -0.04422 -0.04430 1.93685 A3 1.91178 0.00221 0.00000 0.01812 0.01803 1.92981 A4 1.89736 0.00071 0.00000 0.00532 0.00514 1.90250 A5 1.90946 0.00060 0.00000 0.01227 0.01208 1.92154 A6 1.90729 0.00072 0.00000 0.00522 0.00522 1.91251 A7 2.05757 -0.00060 0.00000 -0.03279 -0.03279 2.02478 A8 2.03554 -0.00231 0.00000 -0.00257 -0.00495 2.03059 A9 2.15476 0.00169 0.00000 0.00557 0.00316 2.15793 A10 2.08977 0.00073 0.00000 0.00562 0.00443 2.09421 A11 2.08955 -0.00001 0.00000 0.00014 0.00060 2.09015 A12 2.07329 -0.00032 0.00000 0.00518 0.00494 2.07824 A13 2.12032 0.00033 0.00000 -0.00528 -0.00552 2.11479 A14 2.12120 0.00090 0.00000 -0.00035 -0.00041 2.12080 A15 2.06564 -0.00148 0.00000 0.01075 0.01077 2.07641 A16 2.09571 0.00060 0.00000 -0.01062 -0.01060 2.08511 A17 2.05382 -0.00148 0.00000 0.00277 0.00250 2.05632 A18 2.12766 0.00241 0.00000 -0.01570 -0.01561 2.11205 A19 2.10168 -0.00093 0.00000 0.01282 0.01290 2.11458 A20 2.12060 0.00117 0.00000 0.00072 0.00073 2.12133 A21 2.07566 -0.00061 0.00000 0.01065 0.01049 2.08616 A22 2.08686 -0.00055 0.00000 -0.01110 -0.01126 2.07560 A23 2.08971 -0.00124 0.00000 -0.00671 -0.00647 2.08324 A24 2.10456 0.00072 0.00000 0.00133 0.00064 2.10520 A25 2.08849 0.00052 0.00000 0.00678 0.00608 2.09456 A26 2.08274 -0.00193 0.00000 0.02021 0.02021 2.10295 A27 2.15090 0.00135 0.00000 -0.02880 -0.02880 2.12210 A28 2.04937 0.00058 0.00000 0.00854 0.00854 2.05790 A29 1.94284 0.00146 0.00000 -0.00576 -0.00576 1.93708 A30 2.00457 -0.00136 0.00000 -0.02852 -0.02852 1.97605 D1 -3.00234 -0.00070 0.00000 -0.08427 -0.08426 -3.08661 D2 -0.91748 -0.00235 0.00000 -0.10024 -0.10009 -1.01757 D3 1.21955 -0.00204 0.00000 -0.11089 -0.11104 1.10850 D4 -2.62275 -0.00133 0.00000 -0.06893 -0.06907 -2.69182 D5 0.60387 -0.00278 0.00000 -0.18687 -0.18673 0.41714 D6 -3.10122 -0.00063 0.00000 -0.08052 -0.08017 3.10180 D7 0.04705 -0.00085 0.00000 -0.08757 -0.08733 -0.04028 D8 -0.04131 0.00082 0.00000 0.03280 0.03288 -0.00843 D9 3.10696 0.00061 0.00000 0.02575 0.02572 3.13268 D10 3.10185 0.00033 0.00000 0.07917 0.07948 -3.10186 D11 -0.00835 0.00002 0.00000 0.02758 0.02789 0.01954 D12 0.04780 -0.00102 0.00000 -0.04187 -0.04182 0.00598 D13 -3.06240 -0.00134 0.00000 -0.09346 -0.09341 3.12738 D14 -0.00650 0.00004 0.00000 -0.00083 -0.00074 -0.00724 D15 3.09699 0.00049 0.00000 -0.00771 -0.00774 3.08925 D16 3.12823 0.00026 0.00000 0.00645 0.00661 3.13485 D17 -0.05146 0.00071 0.00000 -0.00043 -0.00039 -0.05185 D18 0.04641 -0.00081 0.00000 -0.02188 -0.02186 0.02454 D19 -3.08654 -0.00059 0.00000 -0.00691 -0.00700 -3.09353 D20 -3.05644 -0.00123 0.00000 -0.01534 -0.01529 -3.07173 D21 0.09380 -0.00101 0.00000 -0.00037 -0.00042 0.09338 D22 -0.03974 0.00064 0.00000 0.01274 0.01269 -0.02705 D23 3.08994 0.00082 0.00000 0.03931 0.03952 3.12946 D24 3.09334 0.00044 0.00000 -0.00214 -0.00235 3.09099 D25 -0.06017 0.00062 0.00000 0.02443 0.02448 -0.03568 D26 -2.85829 -0.00055 0.00000 -0.02975 -0.02974 -2.88803 D27 0.30389 -0.00062 0.00000 -0.02662 -0.02662 0.27728 D28 0.29219 -0.00033 0.00000 -0.01432 -0.01432 0.27787 D29 -2.82882 -0.00040 0.00000 -0.01119 -0.01120 -2.84001 D30 -0.00665 0.00030 0.00000 0.01885 0.01884 0.01219 D31 3.10383 0.00062 0.00000 0.06987 0.07001 -3.10934 D32 -3.13626 0.00012 0.00000 -0.00803 -0.00798 3.13895 D33 -0.02577 0.00044 0.00000 0.04298 0.04319 0.01742 D34 -3.05193 -0.00077 0.00000 -0.02785 -0.02783 -3.07976 D35 0.07027 -0.00068 0.00000 -0.03126 -0.03128 0.03898 D36 0.02446 0.00062 0.00000 -0.00456 -0.00454 0.01991 D37 -3.09692 0.00057 0.00000 -0.00163 -0.00164 -3.09856 Item Value Threshold Converged? Maximum Force 0.006604 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.406988 0.001800 NO RMS Displacement 0.100102 0.001200 NO Predicted change in Energy=-4.190885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047376 0.296934 0.030437 2 8 0 0.074099 -0.411376 1.242913 3 6 0 1.249857 -0.259417 1.906511 4 6 0 1.624046 -1.303914 2.747714 5 6 0 2.831151 -1.244291 3.421522 6 6 0 3.695709 -0.160337 3.273489 7 6 0 3.291813 0.887026 2.441315 8 6 0 2.085289 0.845090 1.753626 9 1 0 1.811203 1.655025 1.093682 10 1 0 3.937731 1.748971 2.315173 11 5 0 5.075475 -0.134393 3.985564 12 8 0 5.779346 1.022719 4.081965 13 1 0 6.634457 0.872510 4.498115 14 8 0 5.632172 -1.266399 4.507653 15 1 0 5.094875 -2.051442 4.369467 16 1 0 3.088381 -2.043032 4.112674 17 1 0 0.958962 -2.152202 2.862139 18 1 0 -1.055274 0.112583 -0.337048 19 1 0 0.082642 1.370764 0.189797 20 1 0 0.689211 -0.057718 -0.697679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409453 0.000000 3 C 2.347764 1.358625 0.000000 4 C 3.569309 2.337389 1.392341 0.000000 5 C 4.707521 3.611291 2.401192 1.383717 0.000000 6 C 4.973648 4.159606 2.803682 2.424045 1.394393 7 C 4.160616 3.670926 2.402067 2.770477 2.390717 8 C 2.796089 2.425782 1.393289 2.412297 2.775554 9 H 2.535590 2.703667 2.154273 3.395022 3.855537 10 H 4.817625 4.554612 3.380131 3.854910 3.377594 11 B 6.486345 5.710746 4.355851 3.848690 2.566517 12 O 7.133887 6.531975 5.185821 4.945702 3.777218 13 H 8.058432 7.435254 6.082070 5.736283 4.483864 14 O 7.399104 6.502443 5.194673 4.377655 3.004312 15 H 7.126346 6.137862 4.905270 3.903272 2.583513 16 H 5.654474 4.470316 3.380622 2.133937 1.087127 17 H 3.876793 2.536799 2.140206 1.083984 2.154600 18 H 1.088526 2.011540 3.238143 4.324463 5.574249 19 H 1.093349 2.070060 2.639505 4.009086 4.983659 20 H 1.094756 2.066237 2.671482 3.781224 4.792043 6 7 8 9 10 6 C 0.000000 7 C 1.397360 0.000000 8 C 2.431938 1.389379 0.000000 9 H 3.405652 2.144328 1.080113 0.000000 10 H 2.149977 1.084468 2.136323 2.454177 0.000000 11 B 1.552893 2.570885 3.857739 4.713859 2.762558 12 O 2.528794 2.982946 4.370215 5.007575 2.653402 13 H 3.347047 3.924781 5.312994 5.955357 3.578512 14 O 2.548808 3.792660 4.962200 5.898282 4.095187 15 H 2.595210 3.950114 4.928502 5.937270 4.472387 16 H 2.148865 3.379359 3.861677 4.941773 4.281552 17 H 3.409768 3.854373 3.388388 4.283542 4.938763 18 H 5.973467 5.216917 3.843256 3.555673 5.885757 19 H 4.990759 3.949950 2.594703 1.971226 4.418367 20 H 4.981941 4.185614 2.961924 2.720539 4.784797 11 12 13 14 15 11 B 0.000000 12 O 1.357805 0.000000 13 H 1.925354 0.962787 0.000000 14 O 1.365257 2.333009 2.362117 0.000000 15 H 1.955208 3.162535 3.307017 0.961289 0.000000 16 H 2.758188 4.079346 4.606908 2.688873 2.022877 17 H 4.720097 5.899509 6.636003 5.033016 4.403177 18 H 7.505468 8.189509 9.115276 8.372255 8.041059 19 H 6.449939 6.908150 7.857234 7.509713 7.369099 20 H 6.417005 7.065537 7.950318 7.279372 7.004341 16 17 18 19 20 16 H 0.000000 17 H 2.471878 0.000000 18 H 6.451091 4.406949 0.000000 19 H 6.006449 4.507842 1.776356 0.000000 20 H 5.730356 4.139074 1.789493 1.787764 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.847696 -0.556682 0.401197 2 8 0 -3.062249 0.463284 -0.172649 3 6 0 -1.719966 0.253192 -0.172270 4 6 0 -0.916616 1.390115 -0.197728 5 6 0 0.460130 1.259404 -0.151264 6 6 0 1.071170 0.008640 -0.070336 7 6 0 0.247827 -1.120392 -0.067467 8 6 0 -1.136537 -1.010548 -0.110409 9 1 0 -1.750222 -1.898759 -0.076977 10 1 0 0.694334 -2.107380 -0.016898 11 5 0 2.614256 -0.121984 0.044985 12 8 0 3.222530 -1.316670 -0.170341 13 1 0 4.169874 -1.255130 -0.009993 14 8 0 3.398174 0.941310 0.389666 15 1 0 2.895678 1.742386 0.562443 16 1 0 1.076470 2.152173 -0.221514 17 1 0 -1.385960 2.365580 -0.254366 18 1 0 -4.886598 -0.259810 0.269142 19 1 0 -3.682609 -1.510544 -0.107040 20 1 0 -3.619762 -0.664366 1.466533 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2690913 0.5467318 0.4766403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 566.1124803914 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.79D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006186 -0.000494 -0.000221 Ang= -0.71 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.751691481 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0034 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 -0.003277626 0.004719993 -0.001528055 2 8 0.000326660 -0.001355152 0.002470691 3 6 0.003358507 -0.003180510 -0.003488097 4 6 -0.000032969 -0.002322787 0.004798974 5 6 -0.004514114 0.001585955 0.000190855 6 6 -0.000043464 0.006171417 -0.001714748 7 6 -0.001912932 -0.001829928 -0.000031820 8 6 0.002534232 -0.001383187 0.000753575 9 1 0.001601020 0.000668919 0.001152601 10 1 0.000483375 -0.000761368 0.000672468 11 5 -0.000195539 -0.001887234 -0.000302946 12 8 0.001798279 0.001954716 -0.000540284 13 1 -0.000033512 0.001296403 0.000079679 14 8 0.001289737 -0.003569778 0.002865862 15 1 0.002724631 0.001167593 0.000179421 16 1 -0.001832800 -0.001589726 -0.002487609 17 1 -0.000197636 0.001349784 -0.000924525 18 1 0.001178640 -0.000586942 -0.000035536 19 1 -0.003050682 -0.001394009 -0.002816903 20 1 -0.000203807 0.000945843 0.000706397 ------------------------------------------------------------------- Cartesian Forces: Max 0.006171417 RMS 0.002129857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015366966 RMS 0.003020370 Search for a local minimum. Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 ITU= 0 1 1 0 -1 0 -1 0 -1 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00311 0.01029 0.01180 0.01376 Eigenvalues --- 0.02121 0.02684 0.02715 0.02785 0.02828 Eigenvalues --- 0.02836 0.02864 0.02926 0.03394 0.03861 Eigenvalues --- 0.10295 0.10751 0.13275 0.14964 0.15819 Eigenvalues --- 0.15989 0.16010 0.16054 0.16060 0.16581 Eigenvalues --- 0.17344 0.21342 0.22153 0.23123 0.23863 Eigenvalues --- 0.24515 0.25115 0.25456 0.27173 0.30808 Eigenvalues --- 0.31958 0.32007 0.32247 0.33099 0.33266 Eigenvalues --- 0.33327 0.33546 0.38865 0.45189 0.49658 Eigenvalues --- 0.50498 0.51822 0.54566 0.56161 0.57396 Eigenvalues --- 0.57676 0.59875 0.61199 0.64375 RFO step: Lambda=-4.07177417D-03 EMin= 7.25562248D-04 Quartic linear search produced a step of -0.24919. Iteration 1 RMS(Cart)= 0.09566851 RMS(Int)= 0.04474984 Iteration 2 RMS(Cart)= 0.09431570 RMS(Int)= 0.01482169 Iteration 3 RMS(Cart)= 0.04149403 RMS(Int)= 0.00111882 Iteration 4 RMS(Cart)= 0.00160867 RMS(Int)= 0.00015138 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00015137 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66348 0.00548 0.00601 -0.02139 -0.01538 2.64810 R2 2.05702 -0.00098 -0.00011 -0.00064 -0.00075 2.05626 R3 2.06613 -0.00214 -0.00257 0.00422 0.00165 2.06778 R4 2.06879 -0.00091 -0.00091 0.00168 0.00077 2.06956 R5 2.56743 0.00468 0.00555 -0.02555 -0.02000 2.54743 R6 2.63114 0.00062 -0.00314 0.01639 0.01320 2.64435 R7 2.63294 0.00148 0.00161 -0.00137 0.00020 2.63314 R8 2.61485 -0.00137 0.00268 -0.01390 -0.01122 2.60363 R9 2.04843 -0.00103 -0.00078 0.00166 0.00088 2.04932 R10 2.63502 0.00465 -0.00109 0.00826 0.00721 2.64223 R11 2.05437 -0.00085 -0.00013 0.00047 0.00034 2.05472 R12 2.64063 -0.00270 0.00059 -0.00793 -0.00729 2.63334 R13 2.93454 0.00599 0.00158 -0.00584 -0.00427 2.93027 R14 2.62555 -0.00100 -0.00394 0.01497 0.01103 2.63657 R15 2.04935 -0.00040 0.00020 -0.00065 -0.00046 2.04889 R16 2.04112 -0.00061 0.00079 -0.00701 -0.00621 2.03491 R17 2.56588 0.00366 0.00133 -0.00003 0.00130 2.56718 R18 2.57996 0.00479 -0.00059 0.00017 -0.00042 2.57954 R19 1.81940 -0.00020 -0.00006 0.00041 0.00035 1.81975 R20 1.81657 -0.00250 -0.00052 0.00170 0.00118 1.81775 A1 1.85992 -0.00145 -0.00115 -0.00381 -0.00494 1.85497 A2 1.93685 0.00481 0.01104 -0.01912 -0.00809 1.92877 A3 1.92981 -0.00017 -0.00449 0.01361 0.00913 1.93895 A4 1.90250 -0.00200 -0.00128 -0.00613 -0.00742 1.89507 A5 1.92154 -0.00054 -0.00301 0.00788 0.00491 1.92644 A6 1.91251 -0.00071 -0.00130 0.00712 0.00581 1.91832 A7 2.02478 0.01537 0.00817 0.02561 0.03378 2.05857 A8 2.03059 -0.00445 0.00123 -0.03689 -0.03524 1.99535 A9 2.15793 0.00674 -0.00079 0.03987 0.03942 2.19735 A10 2.09421 -0.00223 -0.00110 -0.00477 -0.00566 2.08854 A11 2.09015 0.00072 -0.00015 0.00581 0.00558 2.09574 A12 2.07824 -0.00168 -0.00123 -0.00037 -0.00157 2.07666 A13 2.11479 0.00095 0.00138 -0.00544 -0.00403 2.11076 A14 2.12080 0.00131 0.00010 0.00188 0.00199 2.12279 A15 2.07641 -0.00358 -0.00268 0.00242 -0.00026 2.07614 A16 2.08511 0.00229 0.00264 -0.00421 -0.00158 2.08353 A17 2.05632 -0.00315 -0.00062 -0.00527 -0.00587 2.05045 A18 2.11205 0.00662 0.00389 -0.00249 0.00134 2.11339 A19 2.11458 -0.00346 -0.00321 0.00736 0.00409 2.11867 A20 2.12133 0.00243 -0.00018 0.00867 0.00849 2.12982 A21 2.08616 -0.00229 -0.00261 0.00301 0.00040 2.08655 A22 2.07560 -0.00014 0.00280 -0.01194 -0.00914 2.06647 A23 2.08324 0.00092 0.00161 -0.00610 -0.00451 2.07873 A24 2.10520 0.00151 -0.00016 0.01812 0.01807 2.12327 A25 2.09456 -0.00243 -0.00151 -0.01249 -0.01390 2.08067 A26 2.10295 -0.00561 -0.00504 0.01203 0.00699 2.10994 A27 2.12210 0.00766 0.00718 -0.01296 -0.00578 2.11632 A28 2.05790 -0.00205 -0.00213 0.00079 -0.00134 2.05656 A29 1.93708 0.00227 0.00144 -0.00289 -0.00145 1.93563 A30 1.97605 0.00237 0.00711 -0.01009 -0.00298 1.97307 D1 -3.08661 -0.00295 0.02100 -0.07138 -0.05043 -3.13704 D2 -1.01757 -0.00359 0.02494 -0.09149 -0.06654 -1.08411 D3 1.10850 -0.00133 0.02767 -0.08615 -0.05844 1.05006 D4 -2.69182 -0.00456 0.01721 -0.48119 -0.46384 3.12752 D5 0.41714 -0.00259 0.04653 -0.54515 -0.49876 -0.08162 D6 3.10180 0.00189 0.01998 -0.04745 -0.02682 3.07498 D7 -0.04028 0.00172 0.02176 -0.04117 -0.01883 -0.05911 D8 -0.00843 -0.00018 -0.00819 0.01310 0.00478 -0.00365 D9 3.13268 -0.00036 -0.00641 0.01938 0.01276 -3.13774 D10 -3.10186 -0.00182 -0.01981 0.04490 0.02573 -3.07613 D11 0.01954 -0.00120 -0.00695 0.01780 0.01121 0.03075 D12 0.00598 0.00018 0.01042 -0.02180 -0.01135 -0.00537 D13 3.12738 0.00081 0.02328 -0.04890 -0.02587 3.10151 D14 -0.00724 0.00016 0.00019 0.00367 0.00398 -0.00326 D15 3.08925 0.00079 0.00193 0.00604 0.00799 3.09724 D16 3.13485 0.00034 -0.00165 -0.00275 -0.00416 3.13068 D17 -0.05185 0.00097 0.00010 -0.00038 -0.00015 -0.05200 D18 0.02454 -0.00015 0.00545 -0.01126 -0.00585 0.01869 D19 -3.09353 -0.00034 0.00174 0.00790 0.00957 -3.08396 D20 -3.07173 -0.00063 0.00381 -0.01381 -0.00991 -3.08164 D21 0.09338 -0.00083 0.00011 0.00535 0.00551 0.09889 D22 -0.02705 0.00013 -0.00316 0.00216 -0.00110 -0.02815 D23 3.12946 -0.00024 -0.00985 0.02243 0.01257 -3.14116 D24 3.09099 0.00047 0.00058 -0.01717 -0.01661 3.07438 D25 -0.03568 0.00010 -0.00610 0.00310 -0.00295 -0.03863 D26 -2.88803 -0.00001 0.00741 0.01385 0.02124 -2.86679 D27 0.27728 -0.00013 0.00663 0.02064 0.02726 0.30454 D28 0.27787 -0.00022 0.00357 0.03383 0.03741 0.31527 D29 -2.84001 -0.00034 0.00279 0.04062 0.04343 -2.79658 D30 0.01219 -0.00011 -0.00469 0.01425 0.00969 0.02187 D31 -3.10934 -0.00078 -0.01745 0.04082 0.02347 -3.08586 D32 3.13895 0.00024 0.00199 -0.00577 -0.00375 3.13520 D33 0.01742 -0.00043 -0.01076 0.02080 0.01004 0.02746 D34 -3.07976 -0.00039 0.00693 0.01027 0.01721 -3.06254 D35 0.03898 -0.00015 0.00780 0.00353 0.01133 0.05031 D36 0.01991 0.00080 0.00113 -0.00722 -0.00608 0.01383 D37 -3.09856 0.00074 0.00041 -0.00075 -0.00035 -3.09891 Item Value Threshold Converged? Maximum Force 0.015367 0.000450 NO RMS Force 0.003020 0.000300 NO Maximum Displacement 1.060933 0.001800 NO RMS Displacement 0.221949 0.001200 NO Predicted change in Energy=-3.275436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168062 0.372527 0.107870 2 8 0 0.226436 -0.574402 1.062530 3 6 0 1.349097 -0.330592 1.767796 4 6 0 1.662448 -1.315438 2.711199 5 6 0 2.826591 -1.225497 3.442607 6 6 0 3.722472 -0.166370 3.267591 7 6 0 3.384563 0.814692 2.337439 8 6 0 2.217717 0.741911 1.575994 9 1 0 2.026614 1.498109 0.833568 10 1 0 4.055263 1.650873 2.174621 11 5 0 5.064765 -0.116724 4.042351 12 8 0 5.781082 1.034721 4.123438 13 1 0 6.618861 0.887120 4.574717 14 8 0 5.582282 -1.232306 4.634778 15 1 0 5.038557 -2.014914 4.503775 16 1 0 3.031848 -1.978118 4.200020 17 1 0 0.980350 -2.147191 2.848913 18 1 0 -1.085202 -0.007345 -0.337747 19 1 0 -0.384575 1.332342 0.586618 20 1 0 0.602660 0.503704 -0.659047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401313 0.000000 3 C 2.356163 1.348040 0.000000 4 C 3.602404 2.308544 1.399329 0.000000 5 C 4.758372 3.584620 2.406000 1.377780 0.000000 6 C 5.040883 4.153439 2.812342 2.423558 1.398207 7 C 4.217538 3.678144 2.404016 2.764567 2.386441 8 C 2.825557 2.441624 1.393396 2.414477 2.779508 9 H 2.571025 2.754699 2.162397 3.402083 3.855526 10 H 4.872587 4.566018 3.378616 3.848699 3.375044 11 B 6.565210 5.700722 4.361827 3.845081 2.568753 12 O 7.208023 6.543128 5.201501 4.947809 3.781683 13 H 8.141243 7.438723 6.093606 5.734979 4.486215 14 O 7.492319 6.471390 5.191583 4.367169 3.002524 15 H 7.220300 6.088822 4.892304 3.885963 2.577218 16 H 5.701811 4.436733 3.385514 2.128611 1.087310 17 H 3.896299 2.496641 2.145884 1.084451 2.147230 18 H 1.088128 2.000680 3.234750 4.307756 5.574683 19 H 1.094222 2.058033 2.676967 3.964201 5.001080 20 H 1.095162 2.065837 2.672598 3.973787 4.975899 6 7 8 9 10 6 C 0.000000 7 C 1.393502 0.000000 8 C 2.439418 1.395215 0.000000 9 H 3.401602 2.138390 1.076826 0.000000 10 H 2.146556 1.084226 2.135683 2.436633 0.000000 11 B 1.550635 2.568529 3.863399 4.704715 2.762590 12 O 2.532383 2.996916 4.390077 5.013383 2.675066 13 H 3.347758 3.933363 5.327616 5.954682 3.593857 14 O 2.542501 3.781262 4.957216 5.877682 4.086181 15 H 2.584056 3.928789 4.912140 5.906231 4.453068 16 H 2.151469 3.375412 3.866119 4.942434 4.280092 17 H 3.408545 3.848973 3.390916 4.294706 4.933056 18 H 6.011446 5.273629 3.890124 3.649899 5.957018 19 H 5.128508 4.188047 2.845945 2.429464 4.726033 20 H 5.059714 4.100563 2.767771 2.290062 4.611522 11 12 13 14 15 11 B 0.000000 12 O 1.358495 0.000000 13 H 1.925183 0.962971 0.000000 14 O 1.365034 2.332467 2.360099 0.000000 15 H 1.953644 3.161688 3.305177 0.961912 0.000000 16 H 2.760870 4.079381 4.606153 2.692576 2.029903 17 H 4.714821 5.898813 6.631609 5.020369 4.384645 18 H 7.551113 8.254327 9.180683 8.407251 8.060465 19 H 6.613410 7.114281 8.071634 7.653000 7.480549 20 H 6.511409 7.068959 7.983355 7.472278 7.257778 16 17 18 19 20 16 H 0.000000 17 H 2.462259 0.000000 18 H 6.436254 4.358927 0.000000 19 H 5.973924 4.368999 1.772030 0.000000 20 H 5.972513 4.413125 1.792563 1.792472 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.923255 -0.570643 0.113518 2 8 0 -3.038950 0.512251 0.018530 3 6 0 -1.719573 0.245866 -0.055595 4 6 0 -0.907787 1.380315 -0.165824 5 6 0 0.463815 1.250076 -0.170550 6 6 0 1.082040 0.000574 -0.063191 7 6 0 0.257547 -1.119245 0.026604 8 6 0 -1.133600 -1.014339 0.044758 9 1 0 -1.726257 -1.904980 0.167510 10 1 0 0.701527 -2.104752 0.111489 11 5 0 2.625972 -0.125515 0.006419 12 8 0 3.238624 -1.319009 -0.207448 13 1 0 4.187793 -1.249137 -0.060787 14 8 0 3.410892 0.947103 0.317397 15 1 0 2.904729 1.746444 0.490968 16 1 0 1.076535 2.139074 -0.299002 17 1 0 -1.375434 2.355964 -0.239646 18 1 0 -4.923618 -0.144714 0.156905 19 1 0 -3.851911 -1.203101 -0.776555 20 1 0 -3.722866 -1.165604 1.010872 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3427069 0.5425796 0.4714627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 565.6642252924 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.76D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008158 0.000388 0.000984 Ang= -0.94 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.753687260 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0034 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 -0.002426366 0.005962543 -0.002704603 2 8 -0.003279030 -0.001956831 0.001931530 3 6 0.008036766 -0.008483517 0.001847996 4 6 -0.000065893 -0.000874680 0.003075368 5 6 -0.001589920 0.001396741 0.000678322 6 6 -0.001841848 0.005635409 -0.002633542 7 6 -0.003119238 -0.001311182 -0.002159579 8 6 0.001308681 -0.002403881 0.003217818 9 1 -0.002327496 0.002450030 -0.001355334 10 1 0.000584848 -0.000422301 0.000906269 11 5 0.000602376 -0.001529226 0.000012892 12 8 0.001597534 0.001622951 -0.000872965 13 1 -0.000253487 0.001353083 0.000067703 14 8 0.000925433 -0.004302490 0.003481983 15 1 0.003166477 0.001511432 0.000272617 16 1 -0.001851201 -0.001461910 -0.002110514 17 1 -0.000402955 0.001963604 -0.001151999 18 1 0.001561823 -0.000248271 -0.001281314 19 1 0.001280076 0.001029983 -0.001254020 20 1 -0.001906581 0.000068513 0.000031375 ------------------------------------------------------------------- Cartesian Forces: Max 0.008483517 RMS 0.002564811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008570528 RMS 0.002720379 Search for a local minimum. Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -2.00D-03 DEPred=-3.28D-03 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 7.00D-01 DXNew= 2.3810D-01 2.1001D+00 Trust test= 6.09D-01 RLast= 7.00D-01 DXMaxT set to 2.38D-01 ITU= 1 0 1 1 0 -1 0 -1 0 -1 0 -1 -1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00567 0.01093 0.01314 0.01455 Eigenvalues --- 0.02108 0.02349 0.02687 0.02735 0.02799 Eigenvalues --- 0.02831 0.02849 0.02876 0.03001 0.03863 Eigenvalues --- 0.09868 0.10406 0.11039 0.14944 0.15085 Eigenvalues --- 0.15949 0.15990 0.16024 0.16066 0.16154 Eigenvalues --- 0.17095 0.19091 0.22023 0.22998 0.23774 Eigenvalues --- 0.24376 0.24776 0.25244 0.26707 0.29730 Eigenvalues --- 0.31789 0.31998 0.32183 0.32827 0.33218 Eigenvalues --- 0.33268 0.33459 0.37688 0.44198 0.46716 Eigenvalues --- 0.50360 0.51895 0.53705 0.55641 0.56454 Eigenvalues --- 0.57604 0.59233 0.59982 0.64191 RFO step: Lambda=-4.39058496D-03 EMin= 2.78282137D-03 Quartic linear search produced a step of -0.19634. Iteration 1 RMS(Cart)= 0.12182460 RMS(Int)= 0.00624742 Iteration 2 RMS(Cart)= 0.00855837 RMS(Int)= 0.00053852 Iteration 3 RMS(Cart)= 0.00003848 RMS(Int)= 0.00053783 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64810 0.00857 0.00302 0.03529 0.03831 2.68641 R2 2.05626 -0.00071 0.00015 -0.00397 -0.00383 2.05244 R3 2.06778 0.00011 -0.00032 -0.00966 -0.00998 2.05780 R4 2.06956 -0.00136 -0.00015 -0.00813 -0.00828 2.06128 R5 2.54743 0.00481 0.00393 0.02284 0.02677 2.57419 R6 2.64435 -0.00152 -0.00259 -0.00276 -0.00515 2.63920 R7 2.63314 -0.00243 -0.00004 0.00033 0.00057 2.63371 R8 2.60363 0.00076 0.00220 0.00316 0.00529 2.60892 R9 2.04932 -0.00140 -0.00017 -0.00709 -0.00726 2.04205 R10 2.64223 0.00476 -0.00142 0.01221 0.01052 2.65275 R11 2.05472 -0.00081 -0.00007 -0.00199 -0.00206 2.05266 R12 2.63334 -0.00161 0.00143 -0.00640 -0.00517 2.62817 R13 2.93027 0.00666 0.00084 0.02511 0.02595 2.95622 R14 2.63657 -0.00335 -0.00217 -0.01225 -0.01435 2.62223 R15 2.04889 -0.00010 0.00009 -0.00109 -0.00100 2.04789 R16 2.03491 0.00307 0.00122 0.00554 0.00676 2.04167 R17 2.56718 0.00318 -0.00026 0.01886 0.01860 2.58579 R18 2.57954 0.00546 0.00008 0.00236 0.00245 2.58199 R19 1.81975 -0.00040 -0.00007 -0.00086 -0.00093 1.81882 R20 1.81775 -0.00306 -0.00023 -0.00678 -0.00701 1.81074 A1 1.85497 0.00035 0.00097 -0.00354 -0.00288 1.85209 A2 1.92877 0.00206 0.00159 0.05112 0.05247 1.98123 A3 1.93895 0.00049 -0.00179 -0.00994 -0.01191 1.92704 A4 1.89507 0.00089 0.00146 -0.00101 0.00007 1.89514 A5 1.92644 -0.00211 -0.00096 -0.02341 -0.02460 1.90184 A6 1.91832 -0.00160 -0.00114 -0.01267 -0.01394 1.90439 A7 2.05857 -0.00307 -0.00663 0.04485 0.03821 2.09678 A8 1.99535 0.00766 0.00692 0.01949 0.02391 2.01927 A9 2.19735 -0.00825 -0.00774 -0.00779 -0.01790 2.17944 A10 2.08854 0.00071 0.00111 -0.00526 -0.00521 2.08334 A11 2.09574 -0.00125 -0.00110 -0.00147 -0.00198 2.09375 A12 2.07666 -0.00122 0.00031 -0.01476 -0.01474 2.06192 A13 2.11076 0.00247 0.00079 0.01619 0.01669 2.12746 A14 2.12279 0.00029 -0.00039 0.00644 0.00594 2.12872 A15 2.07614 -0.00297 0.00005 -0.03742 -0.03761 2.03853 A16 2.08353 0.00269 0.00031 0.03231 0.03239 2.11592 A17 2.05045 -0.00225 0.00115 -0.01507 -0.01406 2.03639 A18 2.11339 0.00617 -0.00026 0.05786 0.05758 2.17097 A19 2.11867 -0.00390 -0.00080 -0.04213 -0.04297 2.07570 A20 2.12982 0.00120 -0.00167 0.01133 0.00979 2.13962 A21 2.08655 -0.00176 -0.00008 -0.02443 -0.02477 2.06178 A22 2.06647 0.00058 0.00179 0.01378 0.01532 2.08178 A23 2.07873 0.00130 0.00089 0.00414 0.00532 2.08406 A24 2.12327 -0.00186 -0.00355 0.00272 -0.00168 2.12159 A25 2.08067 0.00059 0.00273 -0.00524 -0.00335 2.07732 A26 2.10994 -0.00637 -0.00137 -0.05629 -0.05767 2.05227 A27 2.11632 0.00823 0.00114 0.07963 0.08077 2.19709 A28 2.05656 -0.00185 0.00026 -0.02321 -0.02295 2.03361 A29 1.93563 0.00226 0.00028 0.02296 0.02324 1.95887 A30 1.97307 0.00253 0.00059 0.05901 0.05960 2.03267 D1 -3.13704 -0.00114 0.00990 -0.03574 -0.02595 3.12020 D2 -1.08411 0.00120 0.01306 -0.01212 0.00116 -1.08295 D3 1.05006 0.00092 0.01147 0.00035 0.01173 1.06179 D4 3.12752 -0.00053 0.09107 -0.03226 0.05856 -3.09711 D5 -0.08162 0.00181 0.09793 0.07973 0.17792 0.09630 D6 3.07498 0.00126 0.00527 0.07927 0.08577 -3.12244 D7 -0.05911 0.00111 0.00370 0.08478 0.08924 0.03013 D8 -0.00365 -0.00052 -0.00094 -0.02493 -0.02597 -0.02962 D9 -3.13774 -0.00067 -0.00251 -0.01942 -0.02250 3.12294 D10 -3.07613 -0.00206 -0.00505 -0.09386 -0.09770 3.10936 D11 0.03075 -0.00098 -0.00220 -0.03888 -0.04014 -0.00939 D12 -0.00537 0.00062 0.00223 0.02444 0.02671 0.02134 D13 3.10151 0.00169 0.00508 0.07942 0.08427 -3.09741 D14 -0.00326 0.00025 -0.00078 0.01508 0.01450 0.01124 D15 3.09724 0.00062 -0.00157 0.05339 0.05100 -3.13495 D16 3.13068 0.00038 0.00082 0.00932 0.01075 3.14143 D17 -0.05200 0.00075 0.00003 0.04764 0.04725 -0.00475 D18 0.01869 -0.00009 0.00115 -0.00490 -0.00372 0.01497 D19 -3.08396 -0.00045 -0.00188 -0.02290 -0.02520 -3.10916 D20 -3.08164 -0.00034 0.00195 -0.04176 -0.04019 -3.12183 D21 0.09889 -0.00070 -0.00108 -0.05977 -0.06167 0.03723 D22 -0.02815 0.00018 0.00022 0.00454 0.00458 -0.02357 D23 -3.14116 -0.00060 -0.00247 -0.02387 -0.02575 3.11627 D24 3.07438 0.00078 0.00326 0.02496 0.02718 3.10156 D25 -0.03863 0.00000 0.00058 -0.00345 -0.00316 -0.04179 D26 -2.86679 0.00008 -0.00417 -0.08799 -0.09213 -2.95891 D27 0.30454 -0.00012 -0.00535 -0.09325 -0.09861 0.20593 D28 0.31527 -0.00035 -0.00734 -0.10742 -0.11477 0.20051 D29 -2.79658 -0.00054 -0.00853 -0.11269 -0.12125 -2.91783 D30 0.02187 -0.00041 -0.00190 -0.01429 -0.01612 0.00575 D31 -3.08586 -0.00141 -0.00461 -0.06806 -0.07224 3.12508 D32 3.13520 0.00033 0.00074 0.01321 0.01391 -3.13408 D33 0.02746 -0.00067 -0.00197 -0.04056 -0.04221 -0.01474 D34 -3.06254 -0.00056 -0.00338 -0.00439 -0.00762 -3.07017 D35 0.05031 -0.00020 -0.00222 0.00244 0.00006 0.05037 D36 0.01383 0.00094 0.00119 0.02021 0.02151 0.03534 D37 -3.09891 0.00083 0.00007 0.01572 0.01569 -3.08322 Item Value Threshold Converged? Maximum Force 0.008571 0.000450 NO RMS Force 0.002720 0.000300 NO Maximum Displacement 0.526633 0.001800 NO RMS Displacement 0.123216 0.001200 NO Predicted change in Energy=-2.898178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195812 0.437369 0.082391 2 8 0 0.173207 -0.502410 1.083164 3 6 0 1.354545 -0.365633 1.747495 4 6 0 1.649534 -1.370477 2.671494 5 6 0 2.813901 -1.307372 3.410594 6 6 0 3.722955 -0.246185 3.276117 7 6 0 3.385175 0.754459 2.371212 8 6 0 2.227008 0.712220 1.608085 9 1 0 2.013581 1.528892 0.933718 10 1 0 4.058583 1.597015 2.266238 11 5 0 5.076594 -0.138566 4.052854 12 8 0 5.752526 1.049317 3.986517 13 1 0 6.601807 1.010794 4.437742 14 8 0 5.665728 -1.136031 4.777313 15 1 0 5.216621 -1.982451 4.782457 16 1 0 2.995015 -2.119027 4.109370 17 1 0 0.950636 -2.188013 2.775853 18 1 0 -1.152795 0.102734 -0.307257 19 1 0 -0.310712 1.452094 0.460439 20 1 0 0.535669 0.438373 -0.726767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421586 0.000000 3 C 2.412672 1.362205 0.000000 4 C 3.657467 2.335781 1.396605 0.000000 5 C 4.814502 3.610839 2.404682 1.380581 0.000000 6 C 5.101359 4.180359 2.821404 2.434888 1.403774 7 C 4.261774 3.681782 2.401476 2.760067 2.378616 8 C 2.876342 2.443146 1.393698 2.408722 2.769880 9 H 2.607220 2.745086 2.164667 3.399814 3.849652 10 H 4.920756 4.572023 3.381258 3.843665 3.360692 11 B 6.625296 5.744096 4.384050 3.894933 2.626477 12 O 7.141387 6.478126 5.133960 4.941583 3.810668 13 H 8.093548 7.407420 6.055224 5.771923 4.558196 14 O 7.673039 6.649510 5.325374 4.540843 3.167047 15 H 7.565750 6.427387 5.171144 4.189843 2.847947 16 H 5.738736 4.442293 3.368084 2.106688 1.086220 17 H 3.932138 2.512140 2.131134 1.080608 2.156428 18 H 1.086104 2.014386 3.275381 4.346993 5.616538 19 H 1.088939 2.107617 2.780958 4.086348 5.106983 20 H 1.090781 2.071787 2.727444 4.007594 5.035447 6 7 8 9 10 6 C 0.000000 7 C 1.390768 0.000000 8 C 2.436951 1.387623 0.000000 9 H 3.399955 2.132465 1.080405 0.000000 10 H 2.128353 1.083697 2.137918 2.441778 0.000000 11 B 1.564366 2.546824 3.849789 4.678833 2.690834 12 O 2.510409 2.881059 4.266128 4.850699 2.475637 13 H 3.349202 3.831837 5.218713 5.796415 3.395154 14 O 2.611470 3.816306 5.028402 5.934072 4.044496 15 H 2.741299 4.081540 5.125980 6.115700 4.526035 16 H 2.175258 3.380878 3.855155 4.935108 4.282206 17 H 3.421508 3.840423 3.377004 4.282370 4.923970 18 H 6.060961 5.309624 3.932312 3.687802 6.001184 19 H 5.204101 4.218688 2.881758 2.373231 4.729973 20 H 5.162411 4.221027 2.896058 2.476018 4.765653 11 12 13 14 15 11 B 0.000000 12 O 1.368339 0.000000 13 H 1.948189 0.962479 0.000000 14 O 1.366329 2.325648 2.366518 0.000000 15 H 1.987923 3.179990 3.316185 0.958202 0.000000 16 H 2.873742 4.202067 4.786706 2.923207 2.325346 17 H 4.780637 5.916431 6.702982 5.229206 4.718828 18 H 7.607501 8.186328 9.136380 8.595326 8.415619 19 H 6.667737 7.025547 7.987277 7.813553 7.812000 20 H 6.617978 7.057187 7.987355 7.687076 7.623860 16 17 18 19 20 16 H 0.000000 17 H 2.441825 0.000000 18 H 6.453459 4.379213 0.000000 19 H 6.082387 4.494722 1.766135 0.000000 20 H 5.998074 4.397550 1.771878 1.775795 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.963035 -0.616874 0.098680 2 8 0 -3.069681 0.480214 -0.039968 3 6 0 -1.723501 0.273552 -0.013659 4 6 0 -0.932803 1.421350 -0.102322 5 6 0 0.443428 1.311936 -0.106765 6 6 0 1.090306 0.068020 -0.037452 7 6 0 0.275133 -1.057447 0.017809 8 6 0 -1.110063 -0.976983 0.033769 9 1 0 -1.687810 -1.889505 0.061813 10 1 0 0.749813 -2.031196 0.047670 11 5 0 2.642869 -0.119402 0.003310 12 8 0 3.132236 -1.387994 -0.150138 13 1 0 4.088800 -1.423970 -0.049857 14 8 0 3.563911 0.869516 0.204750 15 1 0 3.218351 1.749392 0.361459 16 1 0 1.008103 2.237608 -0.171159 17 1 0 -1.429544 2.379538 -0.155577 18 1 0 -4.963969 -0.196393 0.067868 19 1 0 -3.871913 -1.354652 -0.697040 20 1 0 -3.814692 -1.109022 1.060754 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3264006 0.5343006 0.4631329 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 562.6028523103 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.55D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000311 -0.001142 0.003394 Ang= -0.41 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.753942648 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0036 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 0.005824579 -0.004831370 0.000619260 2 8 0.000104198 0.002017642 0.000060676 3 6 -0.004992620 0.005755684 -0.000085965 4 6 0.000901161 0.000858574 -0.002993916 5 6 0.001047228 -0.001161924 -0.000228375 6 6 -0.000718075 -0.004677326 0.002439750 7 6 0.001755953 0.002403429 -0.000495467 8 6 -0.002898109 -0.000736381 -0.001559875 9 1 -0.001515493 -0.000401396 -0.001905946 10 1 -0.000435491 0.000491988 -0.001068393 11 5 0.001006591 0.003878253 -0.001095229 12 8 -0.001237675 -0.002132217 -0.000630882 13 1 -0.000948960 -0.000436697 0.000344264 14 8 0.000269409 -0.001248507 0.001505554 15 1 -0.002064866 0.000281667 -0.001442843 16 1 0.001902859 0.000931688 0.000839710 17 1 -0.000659844 -0.000983088 0.000824294 18 1 -0.000441919 -0.001482133 0.000735315 19 1 0.001500820 0.001031100 0.005153701 20 1 0.001600253 0.000441012 -0.001015634 ------------------------------------------------------------------- Cartesian Forces: Max 0.005824579 RMS 0.002115153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017516244 RMS 0.003122443 Search for a local minimum. Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -2.55D-04 DEPred=-2.90D-03 R= 8.81D-02 Trust test= 8.81D-02 RLast= 4.15D-01 DXMaxT set to 1.19D-01 ITU= -1 1 0 1 1 0 -1 0 -1 0 -1 0 -1 -1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00644 0.01096 0.01322 0.01548 Eigenvalues --- 0.02108 0.02680 0.02724 0.02774 0.02798 Eigenvalues --- 0.02831 0.02851 0.02879 0.02974 0.03857 Eigenvalues --- 0.10053 0.10810 0.12938 0.14967 0.15696 Eigenvalues --- 0.15963 0.16010 0.16059 0.16128 0.16287 Eigenvalues --- 0.17478 0.20023 0.22009 0.23005 0.23865 Eigenvalues --- 0.24452 0.25016 0.25988 0.26898 0.29990 Eigenvalues --- 0.31621 0.32000 0.32178 0.32871 0.33265 Eigenvalues --- 0.33277 0.33408 0.35563 0.44645 0.47091 Eigenvalues --- 0.50366 0.50834 0.54194 0.55804 0.56509 Eigenvalues --- 0.57634 0.59283 0.59923 0.65485 RFO step: Lambda=-8.35254909D-04 EMin= 2.96113008D-03 Quartic linear search produced a step of -0.47771. Iteration 1 RMS(Cart)= 0.06042725 RMS(Int)= 0.00169737 Iteration 2 RMS(Cart)= 0.00216811 RMS(Int)= 0.00024869 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00024868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68641 -0.00926 -0.01830 0.00231 -0.01599 2.67042 R2 2.05244 0.00058 0.00183 -0.00020 0.00163 2.05407 R3 2.05780 0.00259 0.00477 0.00236 0.00713 2.06493 R4 2.06128 0.00183 0.00396 0.00023 0.00418 2.06546 R5 2.57419 -0.00988 -0.01279 -0.00076 -0.01355 2.56065 R6 2.63920 -0.00082 0.00246 -0.00208 0.00031 2.63951 R7 2.63371 -0.00323 -0.00027 -0.00440 -0.00477 2.62894 R8 2.60892 -0.00055 -0.00253 0.00019 -0.00231 2.60661 R9 2.04205 0.00125 0.00347 -0.00022 0.00325 2.04530 R10 2.65275 -0.00270 -0.00503 0.00079 -0.00414 2.64860 R11 2.05266 0.00016 0.00098 -0.00076 0.00023 2.05289 R12 2.62817 0.00378 0.00247 0.00128 0.00381 2.63198 R13 2.95622 -0.00321 -0.01240 0.00370 -0.00870 2.94753 R14 2.62223 0.00105 0.00685 -0.00219 0.00463 2.62686 R15 2.04789 0.00022 0.00048 0.00025 0.00073 2.04862 R16 2.04167 0.00119 -0.00323 0.00530 0.00207 2.04373 R17 2.58579 -0.00330 -0.00889 -0.00217 -0.01106 2.57473 R18 2.58199 -0.00003 -0.00117 0.00560 0.00443 2.58642 R19 1.81882 -0.00066 0.00044 -0.00087 -0.00043 1.81839 R20 1.81074 0.00072 0.00335 -0.00174 0.00161 1.81235 A1 1.85209 -0.00082 0.00138 -0.00047 0.00098 1.85308 A2 1.98123 -0.00729 -0.02506 -0.00785 -0.03286 1.94837 A3 1.92704 0.00170 0.00569 0.00239 0.00811 1.93515 A4 1.89514 0.00315 -0.00003 0.01081 0.01089 1.90603 A5 1.90184 0.00162 0.01175 -0.00318 0.00863 1.91047 A6 1.90439 0.00188 0.00666 -0.00140 0.00527 1.90965 A7 2.09678 -0.01752 -0.01825 -0.02841 -0.04666 2.05012 A8 2.01927 0.00240 -0.01142 0.01785 0.00728 2.02654 A9 2.17944 -0.00578 0.00855 -0.02240 -0.01301 2.16643 A10 2.08334 0.00345 0.00249 0.00398 0.00685 2.09019 A11 2.09375 -0.00118 0.00095 -0.00349 -0.00275 2.09100 A12 2.06192 0.00119 0.00704 -0.00144 0.00568 2.06760 A13 2.12746 -0.00001 -0.00798 0.00502 -0.00288 2.12458 A14 2.12872 -0.00075 -0.00284 0.00010 -0.00272 2.12600 A15 2.03853 0.00270 0.01797 -0.00080 0.01721 2.05574 A16 2.11592 -0.00195 -0.01547 0.00069 -0.01474 2.10118 A17 2.03639 0.00214 0.00672 0.00148 0.00826 2.04465 A18 2.17097 -0.00507 -0.02751 0.00162 -0.02587 2.14510 A19 2.07570 0.00293 0.02053 -0.00292 0.01763 2.09333 A20 2.13962 -0.00244 -0.00468 -0.00302 -0.00773 2.13188 A21 2.06178 0.00244 0.01183 0.00242 0.01436 2.07614 A22 2.08178 0.00000 -0.00732 0.00059 -0.00663 2.07516 A23 2.08406 -0.00119 -0.00254 0.00104 -0.00163 2.08243 A24 2.12159 -0.00143 0.00080 -0.00829 -0.00722 2.11437 A25 2.07732 0.00263 0.00160 0.00721 0.00907 2.08639 A26 2.05227 0.00265 0.02755 -0.00553 0.02202 2.07429 A27 2.19709 -0.00603 -0.03858 0.00385 -0.03473 2.16236 A28 2.03361 0.00339 0.01096 0.00181 0.01277 2.04638 A29 1.95887 -0.00122 -0.01110 0.00005 -0.01105 1.94782 A30 2.03267 -0.00441 -0.02847 -0.00737 -0.03584 1.99683 D1 3.12020 0.00099 0.01240 -0.02518 -0.01275 3.10745 D2 -1.08295 0.00015 -0.00055 -0.01667 -0.01730 -1.10026 D3 1.06179 -0.00137 -0.00560 -0.02238 -0.02794 1.03385 D4 -3.09711 0.00037 -0.02797 -0.00722 -0.03522 -3.13233 D5 0.09630 -0.00130 -0.08499 0.00564 -0.07932 0.01698 D6 -3.12244 -0.00056 -0.04097 0.01212 -0.02976 3.13098 D7 0.03013 -0.00095 -0.04263 0.00256 -0.04079 -0.01066 D8 -0.02962 0.00071 0.01241 -0.00086 0.01166 -0.01797 D9 3.12294 0.00032 0.01075 -0.01043 0.00063 3.12357 D10 3.10936 0.00102 0.04667 -0.01130 0.03446 -3.13937 D11 -0.00939 0.00054 0.01917 -0.00949 0.00911 -0.00028 D12 0.02134 -0.00066 -0.01276 0.00166 -0.01114 0.01021 D13 -3.09741 -0.00114 -0.04026 0.00347 -0.03648 -3.13389 D14 0.01124 -0.00022 -0.00692 0.00313 -0.00395 0.00728 D15 -3.13495 -0.00050 -0.02436 0.00023 -0.02392 3.12432 D16 3.14143 0.00019 -0.00513 0.01301 0.00750 -3.13426 D17 -0.00475 -0.00009 -0.02257 0.01012 -0.01247 -0.01722 D18 0.01497 -0.00040 0.00178 -0.00597 -0.00417 0.01080 D19 -3.10916 -0.00045 0.01204 -0.01838 -0.00603 -3.11519 D20 -3.12183 -0.00011 0.01920 -0.00294 0.01622 -3.10561 D21 0.03723 -0.00017 0.02946 -0.01535 0.01436 0.05158 D22 -0.02357 0.00048 -0.00219 0.00682 0.00474 -0.01883 D23 3.11627 0.00052 0.01230 -0.00096 0.01111 3.12739 D24 3.10156 0.00045 -0.01298 0.01857 0.00609 3.10765 D25 -0.04179 0.00049 0.00151 0.01079 0.01246 -0.02932 D26 -2.95891 -0.00006 0.04401 -0.02586 0.01808 -2.94083 D27 0.20593 -0.00058 0.04711 -0.03311 0.01397 0.21990 D28 0.20051 -0.00011 0.05483 -0.03857 0.01627 0.21678 D29 -2.91783 -0.00063 0.05792 -0.04583 0.01216 -2.90567 D30 0.00575 0.00005 0.00770 -0.00479 0.00284 0.00859 D31 3.12508 0.00047 0.03451 -0.00676 0.02756 -3.13054 D32 -3.13408 0.00000 -0.00665 0.00307 -0.00355 -3.13763 D33 -0.01474 0.00042 0.02016 0.00110 0.02117 0.00643 D34 -3.07017 -0.00066 0.00364 -0.01928 -0.01577 -3.08593 D35 0.05037 -0.00032 -0.00003 -0.01268 -0.01258 0.03779 D36 0.03534 0.00026 -0.01028 0.02568 0.01533 0.05067 D37 -3.08322 -0.00025 -0.00749 0.01858 0.01116 -3.07206 Item Value Threshold Converged? Maximum Force 0.017516 0.000450 NO RMS Force 0.003122 0.000300 NO Maximum Displacement 0.224114 0.001800 NO RMS Displacement 0.060853 0.001200 NO Predicted change in Energy=-1.397923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154043 0.436767 0.117066 2 8 0 0.183419 -0.545548 1.075242 3 6 0 1.343560 -0.381949 1.755997 4 6 0 1.654990 -1.374985 2.687580 5 6 0 2.824413 -1.290929 3.414228 6 6 0 3.718996 -0.224003 3.253543 7 6 0 3.372509 0.762915 2.333875 8 6 0 2.204794 0.696749 1.582627 9 1 0 1.982208 1.481756 0.872798 10 1 0 4.036925 1.608367 2.196030 11 5 0 5.064158 -0.120862 4.036337 12 8 0 5.757119 1.051709 4.000936 13 1 0 6.591198 0.984771 4.476079 14 8 0 5.613217 -1.151971 4.749511 15 1 0 5.123072 -1.974701 4.697980 16 1 0 3.026044 -2.072382 4.141422 17 1 0 0.961868 -2.196036 2.817535 18 1 0 -1.086263 0.109818 -0.336327 19 1 0 -0.302919 1.415767 0.579035 20 1 0 0.618502 0.511849 -0.652463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413126 0.000000 3 C 2.366264 1.355035 0.000000 4 C 3.628029 2.335193 1.396767 0.000000 5 C 4.767328 3.605732 2.401854 1.379359 0.000000 6 C 5.027379 4.165176 2.812523 2.430060 1.401581 7 C 4.178179 3.669677 2.400268 2.765067 2.384501 8 C 2.789188 2.426252 1.391176 2.411491 2.773005 9 H 2.495336 2.717828 2.159006 3.400218 3.854343 10 H 4.822753 4.554671 3.377751 3.849107 3.370476 11 B 6.549905 5.724514 4.371609 3.874841 2.602409 12 O 7.099608 6.494386 5.155058 4.943805 3.799071 13 H 8.049819 7.413987 6.066669 5.756155 4.527141 14 O 7.566037 6.584125 5.271056 4.468652 3.095111 15 H 7.392421 6.290221 5.047458 4.053265 2.720183 16 H 5.710011 4.451202 3.373214 2.116555 1.086340 17 H 3.933121 2.523030 2.136227 1.082327 2.155072 18 H 1.086966 2.008513 3.244024 4.343170 5.596619 19 H 1.092712 2.080745 2.707012 4.008450 5.014452 20 H 1.092995 2.071799 2.669319 3.973706 4.965283 6 7 8 9 10 6 C 0.000000 7 C 1.392785 0.000000 8 C 2.435683 1.390075 0.000000 9 H 3.404995 2.141125 1.081498 0.000000 10 H 2.139391 1.084085 2.136355 2.447209 0.000000 11 B 1.559764 2.557560 3.855534 4.698380 2.726200 12 O 2.517932 2.923843 4.311987 4.921396 2.554725 13 H 3.347428 3.872754 5.262658 5.871407 3.480202 14 O 2.585946 3.810887 5.006423 5.928714 4.077306 15 H 2.668852 4.018458 5.035714 6.036898 4.503093 16 H 2.164490 3.380262 3.858753 4.940182 4.284197 17 H 3.417715 3.847143 3.382022 4.283603 4.931098 18 H 6.007422 5.238050 3.854599 3.572074 5.908091 19 H 5.100748 4.124857 2.795139 2.304877 4.635301 20 H 5.040975 4.070111 2.747024 2.264252 4.582781 11 12 13 14 15 11 B 0.000000 12 O 1.362486 0.000000 13 H 1.935885 0.962253 0.000000 14 O 1.368674 2.331797 2.365773 0.000000 15 H 1.969254 3.169707 3.311059 0.959053 0.000000 16 H 2.823718 4.151921 4.708344 2.812542 2.171825 17 H 4.756113 5.911236 6.675153 5.143700 4.571726 18 H 7.549906 8.156647 9.103198 8.505345 8.261072 19 H 6.566557 6.968931 7.931050 7.680287 7.609359 20 H 6.492228 6.953485 7.886616 7.542997 7.423026 16 17 18 19 20 16 H 0.000000 17 H 2.455359 0.000000 18 H 6.459358 4.411196 0.000000 19 H 5.994979 4.433473 1.776800 0.000000 20 H 5.954481 4.414910 1.779830 1.784004 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.902336 -0.629097 0.082491 2 8 0 -3.060925 0.501925 -0.016199 3 6 0 -1.723086 0.286841 -0.023024 4 6 0 -0.917907 1.424860 -0.109964 5 6 0 0.455304 1.294771 -0.110167 6 6 0 1.078723 0.041808 -0.033595 7 6 0 0.251449 -1.076863 0.029979 8 6 0 -1.134629 -0.972114 0.041161 9 1 0 -1.736653 -1.868511 0.101800 10 1 0 0.702811 -2.061417 0.076515 11 5 0 2.628255 -0.132850 0.002608 12 8 0 3.153308 -1.379385 -0.161218 13 1 0 4.111384 -1.374801 -0.071782 14 8 0 3.507491 0.894892 0.212273 15 1 0 3.092812 1.742850 0.381947 16 1 0 1.049726 2.200029 -0.195645 17 1 0 -1.397987 2.392645 -0.175883 18 1 0 -4.920047 -0.248113 0.107216 19 1 0 -3.787736 -1.292766 -0.777991 20 1 0 -3.699702 -1.186361 1.000660 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3076688 0.5423382 0.4689054 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.6950549916 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.57D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001102 0.000237 -0.000758 Ang= -0.16 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.755377282 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0035 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 -0.000315219 -0.000922553 -0.001188412 2 8 -0.000358411 0.000433084 0.000295079 3 6 -0.000220039 0.000196714 0.000736796 4 6 -0.000671293 -0.000179518 -0.000867746 5 6 0.000072772 0.000612449 0.000346272 6 6 -0.000065745 -0.000348775 0.000282521 7 6 -0.000423316 0.000669453 -0.000674601 8 6 0.001215240 0.000762946 -0.000258739 9 1 0.000090217 -0.000241181 0.000705102 10 1 0.000264371 -0.000219780 0.000097827 11 5 0.000215089 -0.000301971 -0.000071191 12 8 0.000013012 0.000022412 -0.000465457 13 1 -0.000050268 0.000423019 0.000165575 14 8 -0.000104883 -0.000249842 0.000743717 15 1 -0.000257892 0.000002700 -0.000336785 16 1 0.000342194 -0.000291873 -0.000359020 17 1 -0.000121795 -0.000045304 -0.000006673 18 1 0.000131442 -0.000316896 0.000116116 19 1 0.000450493 -0.000032497 0.001041582 20 1 -0.000205970 0.000027414 -0.000301962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215240 RMS 0.000456710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837490 RMS 0.000499407 Search for a local minimum. Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 28 DE= -1.43D-03 DEPred=-1.40D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.0022D-01 5.0861D-01 Trust test= 1.03D+00 RLast= 1.70D-01 DXMaxT set to 2.00D-01 ITU= 1 -1 1 0 1 1 0 -1 0 -1 0 -1 0 -1 -1 1 1 1 1 1 ITU= 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00643 0.01108 0.01299 0.01609 Eigenvalues --- 0.02110 0.02689 0.02708 0.02764 0.02789 Eigenvalues --- 0.02823 0.02851 0.02878 0.02953 0.03866 Eigenvalues --- 0.10181 0.10830 0.12790 0.14937 0.15685 Eigenvalues --- 0.15975 0.16002 0.16072 0.16097 0.16239 Eigenvalues --- 0.16724 0.19958 0.21967 0.22967 0.23751 Eigenvalues --- 0.24426 0.25030 0.25847 0.26875 0.29944 Eigenvalues --- 0.31954 0.32015 0.32175 0.32889 0.33263 Eigenvalues --- 0.33267 0.33434 0.39921 0.44457 0.47672 Eigenvalues --- 0.50417 0.51464 0.53704 0.55922 0.56550 Eigenvalues --- 0.58163 0.59256 0.59942 0.65684 RFO step: Lambda=-1.96340437D-04 EMin= 2.91492069D-03 Quartic linear search produced a step of -0.02276. Iteration 1 RMS(Cart)= 0.03751829 RMS(Int)= 0.00069325 Iteration 2 RMS(Cart)= 0.00092843 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67042 -0.00067 0.00036 -0.00085 -0.00048 2.66994 R2 2.05407 -0.00006 -0.00004 0.00026 0.00022 2.05429 R3 2.06493 0.00035 -0.00016 0.00104 0.00088 2.06580 R4 2.06546 0.00007 -0.00010 0.00045 0.00035 2.06581 R5 2.56065 0.00038 0.00031 0.00166 0.00197 2.56262 R6 2.63951 -0.00065 -0.00001 -0.00242 -0.00243 2.63707 R7 2.62894 0.00125 0.00011 0.00193 0.00204 2.63098 R8 2.60661 0.00015 0.00005 0.00098 0.00104 2.60765 R9 2.04530 0.00011 -0.00007 0.00044 0.00037 2.04567 R10 2.64860 -0.00030 0.00009 -0.00142 -0.00132 2.64729 R11 2.05289 0.00003 -0.00001 0.00031 0.00030 2.05319 R12 2.63198 0.00037 -0.00009 0.00067 0.00059 2.63257 R13 2.94753 -0.00015 0.00020 -0.00162 -0.00142 2.94611 R14 2.62686 -0.00028 -0.00011 -0.00156 -0.00166 2.62520 R15 2.04862 -0.00002 -0.00002 0.00032 0.00030 2.04892 R16 2.04373 -0.00066 -0.00005 -0.00119 -0.00124 2.04249 R17 2.57473 0.00038 0.00025 0.00043 0.00069 2.57541 R18 2.58642 0.00025 -0.00010 -0.00077 -0.00087 2.58555 R19 1.81839 0.00001 0.00001 -0.00003 -0.00002 1.81837 R20 1.81235 0.00014 -0.00004 0.00021 0.00018 1.81252 A1 1.85308 -0.00030 -0.00002 -0.00110 -0.00113 1.85195 A2 1.94837 -0.00158 0.00075 -0.00950 -0.00876 1.93962 A3 1.93515 0.00075 -0.00018 0.00296 0.00277 1.93793 A4 1.90603 0.00077 -0.00025 0.00555 0.00529 1.91132 A5 1.91047 -0.00002 -0.00020 0.00037 0.00017 1.91064 A6 1.90965 0.00039 -0.00012 0.00186 0.00174 1.91139 A7 2.05012 0.00169 0.00106 0.00215 0.00321 2.05333 A8 2.02654 -0.00184 -0.00017 -0.00449 -0.00464 2.02190 A9 2.16643 0.00176 0.00030 0.00371 0.00402 2.17045 A10 2.09019 0.00008 -0.00016 0.00080 0.00064 2.09082 A11 2.09100 -0.00011 0.00006 -0.00099 -0.00094 2.09007 A12 2.06760 0.00000 -0.00013 0.00045 0.00032 2.06792 A13 2.12458 0.00011 0.00007 0.00055 0.00062 2.12519 A14 2.12600 0.00017 0.00006 0.00004 0.00010 2.12610 A15 2.05574 -0.00001 -0.00039 0.00071 0.00031 2.05606 A16 2.10118 -0.00015 0.00034 -0.00063 -0.00030 2.10088 A17 2.04465 0.00019 -0.00019 0.00159 0.00139 2.04605 A18 2.14510 -0.00032 0.00059 -0.00224 -0.00167 2.14343 A19 2.09333 0.00013 -0.00040 0.00077 0.00036 2.09368 A20 2.13188 -0.00025 0.00018 -0.00192 -0.00174 2.13014 A21 2.07614 -0.00020 -0.00033 -0.00039 -0.00072 2.07542 A22 2.07516 0.00044 0.00015 0.00232 0.00247 2.07762 A23 2.08243 -0.00008 0.00004 0.00061 0.00064 2.08307 A24 2.11437 0.00018 0.00016 -0.00026 -0.00010 2.11427 A25 2.08639 -0.00010 -0.00021 -0.00034 -0.00054 2.08584 A26 2.07429 -0.00060 -0.00050 -0.00167 -0.00219 2.07210 A27 2.16236 -0.00044 0.00079 -0.00098 -0.00021 2.16214 A28 2.04638 0.00104 -0.00029 0.00285 0.00254 2.04892 A29 1.94782 0.00066 0.00025 0.00211 0.00236 1.95018 A30 1.99683 -0.00068 0.00082 -0.00054 0.00027 1.99710 D1 3.10745 0.00036 0.00029 0.02465 0.02494 3.13239 D2 -1.10026 0.00024 0.00039 0.02544 0.02584 -1.07442 D3 1.03385 0.00016 0.00064 0.02326 0.02390 1.05775 D4 -3.13233 0.00042 0.00080 0.01867 0.01947 -3.11286 D5 0.01698 0.00027 0.00181 0.01571 0.01751 0.03449 D6 3.13098 0.00003 0.00068 0.00336 0.00405 3.13503 D7 -0.01066 -0.00002 0.00093 0.00078 0.00172 -0.00894 D8 -0.01797 0.00018 -0.00027 0.00620 0.00593 -0.01204 D9 3.12357 0.00013 -0.00001 0.00362 0.00360 3.12718 D10 -3.13937 0.00001 -0.00078 0.00121 0.00044 -3.13893 D11 -0.00028 0.00019 -0.00021 0.00656 0.00636 0.00608 D12 0.01021 -0.00013 0.00025 -0.00183 -0.00158 0.00863 D13 -3.13389 0.00005 0.00083 0.00352 0.00434 -3.12955 D14 0.00728 -0.00006 0.00009 -0.00553 -0.00544 0.00184 D15 3.12432 0.00013 0.00054 -0.00010 0.00045 3.12477 D16 -3.13426 -0.00001 -0.00017 -0.00287 -0.00304 -3.13729 D17 -0.01722 0.00018 0.00028 0.00256 0.00285 -0.01436 D18 0.01080 -0.00010 0.00009 0.00045 0.00054 0.01134 D19 -3.11519 -0.00020 0.00014 -0.00799 -0.00785 -3.12304 D20 -3.10561 -0.00030 -0.00037 -0.00514 -0.00550 -3.11111 D21 0.05158 -0.00040 -0.00033 -0.01358 -0.01390 0.03769 D22 -0.01883 0.00016 -0.00011 0.00408 0.00397 -0.01487 D23 3.12739 0.00007 -0.00025 0.00115 0.00090 3.12829 D24 3.10765 0.00025 -0.00014 0.01222 0.01209 3.11974 D25 -0.02932 0.00016 -0.00028 0.00930 0.00902 -0.02030 D26 -2.94083 -0.00005 -0.00041 -0.05965 -0.06007 -3.00090 D27 0.21990 -0.00034 -0.00032 -0.07237 -0.07268 0.14722 D28 0.21678 -0.00015 -0.00037 -0.06832 -0.06869 0.14809 D29 -2.90567 -0.00044 -0.00028 -0.08104 -0.08130 -2.98697 D30 0.00859 -0.00004 -0.00006 -0.00340 -0.00346 0.00512 D31 -3.13054 -0.00022 -0.00063 -0.00866 -0.00929 -3.13983 D32 -3.13763 0.00005 0.00008 -0.00049 -0.00040 -3.13803 D33 0.00643 -0.00013 -0.00048 -0.00575 -0.00623 0.00020 D34 -3.08593 -0.00037 0.00036 -0.03192 -0.03156 -3.11749 D35 0.03779 -0.00011 0.00029 -0.02008 -0.01980 0.01799 D36 0.05067 0.00024 -0.00035 0.00129 0.00095 0.05162 D37 -3.07206 -0.00003 -0.00025 -0.01120 -0.01146 -3.08352 Item Value Threshold Converged? Maximum Force 0.001837 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.173866 0.001800 NO RMS Displacement 0.037536 0.001200 NO Predicted change in Energy=-1.030304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161905 0.435477 0.118753 2 8 0 0.183652 -0.542956 1.077638 3 6 0 1.348253 -0.378741 1.752685 4 6 0 1.669971 -1.384902 2.664550 5 6 0 2.841064 -1.302918 3.389783 6 6 0 3.728142 -0.228916 3.241171 7 6 0 3.374554 0.769322 2.336070 8 6 0 2.203535 0.707905 1.591218 9 1 0 1.970270 1.504793 0.899284 10 1 0 4.035297 1.619494 2.208756 11 5 0 5.068517 -0.124924 4.030538 12 8 0 5.788446 1.029415 3.949532 13 1 0 6.604695 0.976647 4.456349 14 8 0 5.578913 -1.132284 4.803024 15 1 0 5.064408 -1.941653 4.789986 16 1 0 3.052409 -2.095415 4.102358 17 1 0 0.983177 -2.213250 2.782910 18 1 0 -1.109741 0.117731 -0.308323 19 1 0 -0.281822 1.417662 0.583475 20 1 0 0.591931 0.494614 -0.670728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412870 0.000000 3 C 2.369232 1.356079 0.000000 4 C 3.626380 2.331589 1.395479 0.000000 5 C 4.768593 3.603526 2.400558 1.379907 0.000000 6 C 5.032234 4.164482 2.811034 2.429993 1.400883 7 C 4.187421 3.672544 2.400892 2.766620 2.385184 8 C 2.799585 2.430708 1.392256 2.411757 2.772127 9 H 2.509748 2.723434 2.159375 3.399513 3.852806 10 H 4.835961 4.559692 3.379519 3.850834 3.370685 11 B 6.555412 5.723310 4.369600 3.873447 2.599959 12 O 7.101712 6.491059 5.150180 4.943880 3.800021 13 H 8.055711 7.413142 6.064409 5.756645 4.527571 14 O 7.573458 6.582906 5.269808 4.462815 3.085803 15 H 7.401724 6.289647 5.047544 4.043471 2.704036 16 H 5.710196 4.448463 3.372252 2.117370 1.086499 17 H 3.927429 2.517355 2.135432 1.082522 2.156094 18 H 1.087083 2.007551 3.245916 4.338511 5.594917 19 H 1.093176 2.074822 2.692816 3.999342 5.002933 20 H 1.093181 2.073651 2.684716 3.977290 4.977698 6 7 8 9 10 6 C 0.000000 7 C 1.393095 0.000000 8 C 2.434011 1.389195 0.000000 9 H 3.402984 2.139460 1.080841 0.000000 10 H 2.139357 1.084243 2.137219 2.447900 0.000000 11 B 1.559012 2.557422 3.853831 4.696794 2.725698 12 O 2.515954 2.915096 4.303092 4.910038 2.540084 13 H 3.347327 3.869416 5.258461 5.865965 3.473720 14 O 2.584726 3.815910 5.009508 5.934280 4.084760 15 H 2.667939 4.028237 5.043498 6.048905 4.517033 16 H 2.163811 3.380868 3.858110 4.938847 4.283965 17 H 3.417955 3.848907 3.382683 4.283252 4.933054 18 H 6.010340 5.246550 3.864499 3.587300 5.921351 19 H 5.084721 4.106217 2.774221 2.275796 4.617337 20 H 5.065795 4.106007 2.785527 2.320607 4.627479 11 12 13 14 15 11 B 0.000000 12 O 1.362849 0.000000 13 H 1.937683 0.962242 0.000000 14 O 1.368215 2.333516 2.370655 0.000000 15 H 1.969082 3.171410 3.316666 0.959147 0.000000 16 H 2.820051 4.156179 4.709736 2.793166 2.131811 17 H 4.754754 5.913247 6.676624 5.135186 4.556157 18 H 7.553507 8.157541 9.107819 8.510376 8.267644 19 H 6.548889 6.951923 7.913139 7.658657 7.586957 20 H 6.521162 6.973994 7.916603 7.581474 7.467118 16 17 18 19 20 16 H 0.000000 17 H 2.456939 0.000000 18 H 6.455665 4.401079 0.000000 19 H 5.986764 4.429589 1.780611 0.000000 20 H 5.961925 4.406043 1.780187 1.785634 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.908347 -0.622843 0.071018 2 8 0 -3.059496 0.502918 -0.020167 3 6 0 -1.721292 0.283470 -0.021979 4 6 0 -0.917971 1.423193 -0.077384 5 6 0 0.455819 1.293424 -0.075454 6 6 0 1.079183 0.040048 -0.021222 7 6 0 0.253545 -1.081364 0.017127 8 6 0 -1.131727 -0.977085 0.020326 9 1 0 -1.733119 -1.874591 0.052403 10 1 0 0.707308 -2.065641 0.046814 11 5 0 2.628377 -0.132434 0.006453 12 8 0 3.149930 -1.386285 -0.108424 13 1 0 4.110803 -1.378595 -0.057686 14 8 0 3.508965 0.905187 0.147598 15 1 0 3.095888 1.761392 0.275047 16 1 0 1.050641 2.200645 -0.135606 17 1 0 -1.398805 2.391979 -0.123266 18 1 0 -4.924185 -0.235804 0.066337 19 1 0 -3.768629 -1.291918 -0.782125 20 1 0 -3.732243 -1.172909 0.999167 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3122996 0.5427098 0.4684744 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.7281473856 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.52D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000502 0.000085 0.000097 Ang= 0.06 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.755484967 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0035 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 -0.000049177 -0.000065175 0.000189157 2 8 0.000590484 0.000041552 0.000268487 3 6 -0.000673855 0.000303011 -0.000359300 4 6 0.000032674 -0.000595153 0.000324951 5 6 -0.000258141 0.000452203 0.000098572 6 6 0.000160486 -0.000334115 0.000133576 7 6 -0.000272637 0.000307068 -0.000241628 8 6 -0.000048144 0.000342880 -0.000465252 9 1 -0.000045166 -0.000124095 -0.000112304 10 1 0.000061160 -0.000293611 0.000006141 11 5 -0.000035829 0.000115345 0.000314985 12 8 0.000075733 -0.000115190 -0.000072506 13 1 -0.000009165 0.000239596 -0.000069152 14 8 0.000419988 -0.000360825 0.000551721 15 1 -0.000130703 0.000164934 -0.000165777 16 1 0.000046748 -0.000265081 -0.000477252 17 1 0.000006911 0.000090917 -0.000048444 18 1 0.000137972 0.000079005 0.000167077 19 1 -0.000162381 -0.000015332 -0.000108314 20 1 0.000153041 0.000032066 0.000065264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673855 RMS 0.000259309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866132 RMS 0.000220033 Search for a local minimum. Step number 29 out of a maximum of 97 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 26 27 28 29 DE= -1.08D-04 DEPred=-1.03D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 3.3673D-01 4.7770D-01 Trust test= 1.05D+00 RLast= 1.59D-01 DXMaxT set to 3.37D-01 ITU= 1 1 -1 1 0 1 1 0 -1 0 -1 0 -1 0 -1 -1 1 1 1 1 ITU= 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00211 0.00663 0.01108 0.01349 0.01889 Eigenvalues --- 0.02074 0.02442 0.02700 0.02769 0.02789 Eigenvalues --- 0.02823 0.02861 0.02879 0.02983 0.03906 Eigenvalues --- 0.10226 0.10848 0.12649 0.14635 0.15639 Eigenvalues --- 0.15977 0.16047 0.16072 0.16147 0.16317 Eigenvalues --- 0.17711 0.20158 0.21980 0.22803 0.23872 Eigenvalues --- 0.24393 0.25027 0.25691 0.27159 0.29948 Eigenvalues --- 0.31976 0.31997 0.32227 0.32891 0.33263 Eigenvalues --- 0.33294 0.33511 0.40499 0.44577 0.47551 Eigenvalues --- 0.50370 0.51339 0.53464 0.55943 0.56537 Eigenvalues --- 0.58213 0.59255 0.59951 0.66346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-1.08677230D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11396 -0.11396 Iteration 1 RMS(Cart)= 0.03805401 RMS(Int)= 0.00063701 Iteration 2 RMS(Cart)= 0.00098508 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66994 -0.00023 -0.00006 0.00010 0.00004 2.66998 R2 2.05429 -0.00021 0.00003 -0.00055 -0.00053 2.05376 R3 2.06580 -0.00005 0.00010 0.00023 0.00033 2.06613 R4 2.06581 0.00006 0.00004 0.00011 0.00015 2.06597 R5 2.56262 -0.00087 0.00022 -0.00131 -0.00108 2.56153 R6 2.63707 0.00030 -0.00028 0.00049 0.00021 2.63728 R7 2.63098 0.00003 0.00023 0.00011 0.00034 2.63132 R8 2.60765 -0.00012 0.00012 -0.00043 -0.00031 2.60734 R9 2.04567 -0.00008 0.00004 -0.00032 -0.00027 2.04540 R10 2.64729 0.00007 -0.00015 0.00043 0.00028 2.64757 R11 2.05319 -0.00011 0.00003 -0.00018 -0.00014 2.05304 R12 2.63257 0.00058 0.00007 0.00049 0.00056 2.63313 R13 2.94611 0.00056 -0.00016 0.00150 0.00134 2.94745 R14 2.62520 0.00022 -0.00019 0.00013 -0.00006 2.62513 R15 2.04892 -0.00019 0.00003 -0.00044 -0.00040 2.04852 R16 2.04249 -0.00001 -0.00014 -0.00002 -0.00016 2.04233 R17 2.57541 0.00016 0.00008 0.00090 0.00098 2.57639 R18 2.58555 0.00046 -0.00010 0.00002 -0.00008 2.58547 R19 1.81837 -0.00006 0.00000 -0.00016 -0.00017 1.81821 R20 1.81252 -0.00007 0.00002 -0.00019 -0.00017 1.81236 A1 1.85195 -0.00008 -0.00013 0.00001 -0.00011 1.85183 A2 1.93962 0.00019 -0.00100 -0.00041 -0.00140 1.93821 A3 1.93793 -0.00012 0.00032 -0.00059 -0.00028 1.93765 A4 1.91132 -0.00014 0.00060 0.00110 0.00170 1.91302 A5 1.91064 0.00015 0.00002 0.00020 0.00022 1.91086 A6 1.91139 0.00000 0.00020 -0.00026 -0.00007 1.91133 A7 2.05333 -0.00022 0.00037 -0.00143 -0.00107 2.05226 A8 2.02190 -0.00017 -0.00053 -0.00027 -0.00080 2.02109 A9 2.17045 -0.00003 0.00046 -0.00065 -0.00019 2.17026 A10 2.09082 0.00020 0.00007 0.00094 0.00101 2.09183 A11 2.09007 -0.00004 -0.00011 -0.00059 -0.00070 2.08937 A12 2.06792 -0.00004 0.00004 -0.00046 -0.00042 2.06750 A13 2.12519 0.00008 0.00007 0.00105 0.00112 2.12631 A14 2.12610 0.00017 0.00001 0.00071 0.00071 2.12681 A15 2.05606 -0.00029 0.00004 -0.00240 -0.00237 2.05368 A16 2.10088 0.00012 -0.00003 0.00182 0.00178 2.10266 A17 2.04605 -0.00025 0.00016 -0.00091 -0.00075 2.04529 A18 2.14343 0.00032 -0.00019 0.00232 0.00213 2.14556 A19 2.09368 -0.00007 0.00004 -0.00139 -0.00135 2.09233 A20 2.13014 0.00022 -0.00020 0.00111 0.00091 2.13104 A21 2.07542 -0.00027 -0.00008 -0.00208 -0.00217 2.07326 A22 2.07762 0.00004 0.00028 0.00098 0.00126 2.07888 A23 2.08307 -0.00030 0.00007 -0.00115 -0.00108 2.08198 A24 2.11427 0.00002 -0.00001 -0.00041 -0.00042 2.11385 A25 2.08584 0.00028 -0.00006 0.00156 0.00150 2.08734 A26 2.07210 -0.00049 -0.00025 -0.00389 -0.00415 2.06796 A27 2.16214 0.00029 -0.00002 0.00359 0.00356 2.16570 A28 2.04892 0.00020 0.00029 0.00032 0.00060 2.04952 A29 1.95018 0.00045 0.00027 0.00374 0.00401 1.95419 A30 1.99710 -0.00047 0.00003 -0.00009 -0.00006 1.99704 D1 3.13239 -0.00006 0.00284 0.00142 0.00427 3.13666 D2 -1.07442 -0.00017 0.00294 0.00253 0.00548 -1.06894 D3 1.05775 -0.00012 0.00272 0.00150 0.00422 1.06197 D4 -3.11286 -0.00016 0.00222 -0.02275 -0.02053 -3.13338 D5 0.03449 -0.00026 0.00200 -0.02715 -0.02515 0.00934 D6 3.13503 0.00006 0.00046 0.00200 0.00246 3.13749 D7 -0.00894 0.00004 0.00020 0.00188 0.00208 -0.00686 D8 -0.01204 0.00015 0.00068 0.00618 0.00686 -0.00518 D9 3.12718 0.00013 0.00041 0.00606 0.00647 3.13365 D10 -3.13893 -0.00006 0.00005 -0.00073 -0.00068 -3.13961 D11 0.00608 -0.00005 0.00072 0.00073 0.00146 0.00754 D12 0.00863 -0.00016 -0.00018 -0.00529 -0.00547 0.00316 D13 -3.12955 -0.00015 0.00049 -0.00383 -0.00334 -3.13288 D14 0.00184 0.00000 -0.00062 -0.00124 -0.00185 -0.00001 D15 3.12477 0.00014 0.00005 0.00727 0.00731 3.13208 D16 -3.13729 0.00002 -0.00035 -0.00111 -0.00145 -3.13874 D17 -0.01436 0.00016 0.00033 0.00740 0.00771 -0.00665 D18 0.01134 -0.00014 0.00006 -0.00445 -0.00439 0.00696 D19 -3.12304 -0.00017 -0.00089 -0.00936 -0.01025 -3.13329 D20 -3.11111 -0.00028 -0.00063 -0.01313 -0.01376 -3.12488 D21 0.03769 -0.00031 -0.00158 -0.01803 -0.01963 0.01806 D22 -0.01487 0.00012 0.00045 0.00536 0.00581 -0.00905 D23 3.12829 0.00014 0.00010 0.00582 0.00592 3.13421 D24 3.11974 0.00016 0.00138 0.01013 0.01150 3.13124 D25 -0.02030 0.00017 0.00103 0.01059 0.01161 -0.00868 D26 -3.00090 -0.00008 -0.00685 -0.04804 -0.05488 -3.05578 D27 0.14722 -0.00008 -0.00828 -0.05181 -0.06009 0.08713 D28 0.14809 -0.00012 -0.00783 -0.05307 -0.06090 0.08719 D29 -2.98697 -0.00012 -0.00926 -0.05684 -0.06611 -3.05308 D30 0.00512 0.00002 -0.00039 -0.00057 -0.00097 0.00415 D31 -3.13983 0.00001 -0.00106 -0.00202 -0.00308 3.14028 D32 -3.13803 0.00001 -0.00005 -0.00103 -0.00108 -3.13911 D33 0.00020 0.00000 -0.00071 -0.00248 -0.00319 -0.00299 D34 -3.11749 -0.00003 -0.00360 -0.00980 -0.01339 -3.13088 D35 0.01799 -0.00003 -0.00226 -0.00626 -0.00852 0.00947 D36 0.05162 0.00000 0.00011 -0.00902 -0.00891 0.04271 D37 -3.08352 0.00001 -0.00131 -0.01273 -0.01405 -3.09757 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.190375 0.001800 NO RMS Displacement 0.038058 0.001200 NO Predicted change in Energy=-3.370232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170516 0.447789 0.133640 2 8 0 0.191789 -0.551020 1.064973 3 6 0 1.355849 -0.387346 1.739933 4 6 0 1.682263 -1.400497 2.642515 5 6 0 2.852143 -1.318079 3.369346 6 6 0 3.734482 -0.238685 3.230505 7 6 0 3.379008 0.762218 2.328636 8 6 0 2.208478 0.702270 1.582958 9 1 0 1.971831 1.502136 0.895755 10 1 0 4.039549 1.612941 2.205852 11 5 0 5.068246 -0.125393 4.031113 12 8 0 5.809578 1.011502 3.901993 13 1 0 6.614828 0.977716 4.427513 14 8 0 5.549461 -1.100691 4.861249 15 1 0 5.014215 -1.895950 4.890727 16 1 0 3.068989 -2.120491 4.068936 17 1 0 0.999663 -2.233323 2.752043 18 1 0 -1.117101 0.130417 -0.295770 19 1 0 -0.296999 1.416054 0.625451 20 1 0 0.578011 0.535532 -0.658339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412892 0.000000 3 C 2.367999 1.355506 0.000000 4 C 3.625383 2.330614 1.395591 0.000000 5 C 4.767027 3.602221 2.400030 1.379745 0.000000 6 C 5.030987 4.163863 2.811014 2.430462 1.401031 7 C 4.185211 3.671485 2.400259 2.766731 2.385015 8 C 2.797302 2.430242 1.392437 2.412715 2.772597 9 H 2.506416 2.722615 2.159216 3.400044 3.853208 10 H 4.834903 4.559560 3.379419 3.850751 3.369648 11 B 6.554652 5.723546 4.370357 3.875433 2.602220 12 O 7.090824 6.484574 5.144607 4.943557 3.802247 13 H 8.047302 7.409395 6.061629 5.759541 4.533011 14 O 7.580647 6.589271 5.276159 4.468544 3.090074 15 H 7.416497 6.300875 5.058363 4.049918 2.706121 16 H 5.707627 4.445819 3.370889 2.115675 1.086423 17 H 3.926030 2.515752 2.135151 1.082377 2.156483 18 H 1.086803 2.007280 3.244634 4.337471 5.593399 19 H 1.093350 2.073999 2.688164 3.989860 4.992147 20 H 1.093262 2.073539 2.684855 3.982865 4.982950 6 7 8 9 10 6 C 0.000000 7 C 1.393391 0.000000 8 C 2.434851 1.389162 0.000000 9 H 3.404183 2.140274 1.080757 0.000000 10 H 2.138107 1.084029 2.137788 2.450324 0.000000 11 B 1.559723 2.557305 3.854447 4.697564 2.722425 12 O 2.513939 2.906074 4.294353 4.899642 2.524208 13 H 3.347963 3.862933 5.251979 5.857111 3.459964 14 O 2.587765 3.820396 5.015977 5.941320 4.085923 15 H 2.672186 4.037830 5.056110 6.063241 4.524472 16 H 2.164958 3.381534 3.858568 4.939258 4.283875 17 H 3.418588 3.848874 3.383150 4.283057 4.932847 18 H 6.009053 5.244204 3.862138 3.583692 5.920053 19 H 5.077136 4.103824 2.775559 2.286497 4.619749 20 H 5.068119 4.101097 2.776623 2.300493 4.620243 11 12 13 14 15 11 B 0.000000 12 O 1.363369 0.000000 13 H 1.940592 0.962154 0.000000 14 O 1.368174 2.334351 2.375481 0.000000 15 H 1.968941 3.172299 3.321820 0.959059 0.000000 16 H 2.824691 4.165103 4.722335 2.796515 2.123597 17 H 4.757391 5.914944 6.681920 5.141232 4.561186 18 H 7.552872 8.147172 9.100003 8.517835 8.282448 19 H 6.539148 6.941878 7.900707 7.645723 7.574361 20 H 6.526102 6.956470 7.905984 7.606470 7.508938 16 17 18 19 20 16 H 0.000000 17 H 2.455412 0.000000 18 H 6.452952 4.399673 0.000000 19 H 5.974497 4.418334 1.781594 0.000000 20 H 5.967123 4.413055 1.780162 1.785799 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.907128 -0.625464 0.034262 2 8 0 -3.059171 0.503837 -0.009472 3 6 0 -1.721497 0.284700 -0.010869 4 6 0 -0.919055 1.426031 -0.044389 5 6 0 0.454595 1.296487 -0.043362 6 6 0 1.079089 0.042795 -0.009387 7 6 0 0.253359 -1.079307 0.015026 8 6 0 -1.131990 -0.976482 0.017118 9 1 0 -1.733811 -1.873989 0.035237 10 1 0 0.709241 -2.062623 0.034511 11 5 0 2.628883 -0.132439 0.003454 12 8 0 3.141216 -1.393987 -0.065732 13 1 0 4.103066 -1.393653 -0.041532 14 8 0 3.517235 0.905155 0.081749 15 1 0 3.110733 1.769634 0.166764 16 1 0 1.047136 2.206393 -0.079149 17 1 0 -1.401034 2.394742 -0.073265 18 1 0 -4.923169 -0.239718 0.033071 19 1 0 -3.756098 -1.264097 -0.840239 20 1 0 -3.738961 -1.207086 0.944568 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3116051 0.5430989 0.4682245 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.7435611961 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.47D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000576 -0.000005 0.000253 Ang= -0.07 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.755529544 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0035 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 0.000121036 -0.000119080 0.000080011 2 8 0.000256095 0.000206072 0.000161527 3 6 -0.000350680 0.000123304 -0.000454188 4 6 0.000155687 -0.000187620 0.000245297 5 6 -0.000017617 0.000196973 0.000011925 6 6 0.000039646 -0.000564832 0.000202523 7 6 -0.000016083 0.000178133 -0.000152298 8 6 -0.000234836 0.000137860 0.000039592 9 1 0.000103655 -0.000076447 -0.000100273 10 1 -0.000038049 -0.000062061 -0.000059313 11 5 -0.000008806 0.000456522 0.000098884 12 8 0.000017710 -0.000149935 0.000094714 13 1 -0.000088938 -0.000023878 -0.000080597 14 8 0.000371116 -0.000304899 0.000161054 15 1 -0.000183232 0.000175400 0.000005316 16 1 0.000039854 -0.000078812 -0.000185947 17 1 0.000021970 0.000011004 -0.000013970 18 1 -0.000026446 0.000119241 0.000100274 19 1 -0.000173317 -0.000061492 -0.000172516 20 1 0.000011235 0.000024547 0.000017984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564832 RMS 0.000178861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431070 RMS 0.000124396 Search for a local minimum. Step number 30 out of a maximum of 97 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 26 27 28 29 30 DE= -4.46D-05 DEPred=-3.37D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.6631D-01 3.9977D-01 Trust test= 1.32D+00 RLast= 1.33D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 -1 1 0 1 1 0 -1 0 -1 0 -1 0 -1 -1 1 1 1 ITU= 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00124 0.00670 0.01094 0.01423 0.01904 Eigenvalues --- 0.02060 0.02462 0.02706 0.02780 0.02806 Eigenvalues --- 0.02830 0.02869 0.02883 0.02937 0.03901 Eigenvalues --- 0.10265 0.10905 0.12447 0.14959 0.15809 Eigenvalues --- 0.15982 0.16074 0.16146 0.16166 0.16289 Eigenvalues --- 0.18024 0.20118 0.22082 0.22962 0.23975 Eigenvalues --- 0.24354 0.25059 0.26247 0.27115 0.29783 Eigenvalues --- 0.31991 0.32042 0.32220 0.32963 0.33264 Eigenvalues --- 0.33297 0.33471 0.41066 0.44555 0.47558 Eigenvalues --- 0.50366 0.51249 0.53709 0.56129 0.56635 Eigenvalues --- 0.58325 0.59195 0.59950 0.65890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-3.70087399D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51185 -0.38457 -0.12728 Iteration 1 RMS(Cart)= 0.03665992 RMS(Int)= 0.00064227 Iteration 2 RMS(Cart)= 0.00096855 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66998 -0.00004 -0.00004 -0.00001 -0.00005 2.66993 R2 2.05376 -0.00005 -0.00024 0.00004 -0.00020 2.05356 R3 2.06613 -0.00011 0.00028 -0.00027 0.00001 2.06614 R4 2.06597 -0.00001 0.00012 0.00005 0.00017 2.06614 R5 2.56153 -0.00027 -0.00030 -0.00047 -0.00077 2.56076 R6 2.63728 0.00033 -0.00020 0.00056 0.00036 2.63765 R7 2.63132 -0.00004 0.00044 -0.00048 -0.00005 2.63128 R8 2.60734 -0.00003 -0.00003 -0.00024 -0.00026 2.60708 R9 2.04540 -0.00002 -0.00009 -0.00002 -0.00011 2.04528 R10 2.64757 -0.00016 -0.00002 -0.00041 -0.00043 2.64713 R11 2.05304 -0.00005 -0.00004 -0.00016 -0.00020 2.05284 R12 2.63313 0.00043 0.00036 0.00065 0.00101 2.63414 R13 2.94745 0.00025 0.00051 0.00116 0.00167 2.94912 R14 2.62513 0.00018 -0.00024 0.00024 0.00000 2.62513 R15 2.04852 -0.00007 -0.00017 -0.00009 -0.00026 2.04826 R16 2.04233 -0.00002 -0.00024 0.00019 -0.00005 2.04229 R17 2.57639 -0.00018 0.00059 -0.00094 -0.00035 2.57605 R18 2.58547 0.00025 -0.00015 0.00104 0.00089 2.58636 R19 1.81821 -0.00012 -0.00009 -0.00035 -0.00043 1.81777 R20 1.81236 -0.00005 -0.00006 -0.00027 -0.00033 1.81203 A1 1.85183 -0.00002 -0.00020 -0.00003 -0.00023 1.85160 A2 1.93821 0.00022 -0.00183 0.00120 -0.00064 1.93758 A3 1.93765 0.00002 0.00021 0.00039 0.00060 1.93825 A4 1.91302 -0.00023 0.00154 -0.00208 -0.00054 1.91249 A5 1.91086 0.00005 0.00013 0.00040 0.00053 1.91139 A6 1.91133 -0.00002 0.00019 0.00007 0.00026 1.91158 A7 2.05226 0.00041 -0.00014 0.00082 0.00068 2.05294 A8 2.02109 -0.00008 -0.00100 0.00063 -0.00038 2.02072 A9 2.17026 0.00018 0.00041 0.00001 0.00043 2.17069 A10 2.09183 -0.00010 0.00060 -0.00064 -0.00005 2.09178 A11 2.08937 0.00013 -0.00048 0.00067 0.00019 2.08956 A12 2.06750 -0.00006 -0.00018 -0.00024 -0.00042 2.06709 A13 2.12631 -0.00007 0.00065 -0.00043 0.00022 2.12654 A14 2.12681 0.00007 0.00038 0.00017 0.00053 2.12734 A15 2.05368 -0.00008 -0.00118 -0.00077 -0.00196 2.05172 A16 2.10266 0.00001 0.00087 0.00061 0.00147 2.10412 A17 2.04529 -0.00016 -0.00021 -0.00081 -0.00102 2.04427 A18 2.14556 0.00013 0.00088 0.00072 0.00159 2.14715 A19 2.09233 0.00003 -0.00065 0.00008 -0.00057 2.09176 A20 2.13104 0.00012 0.00024 0.00070 0.00094 2.13199 A21 2.07326 -0.00002 -0.00120 0.00021 -0.00099 2.07227 A22 2.07888 -0.00011 0.00096 -0.00091 0.00005 2.07893 A23 2.08198 -0.00006 -0.00047 -0.00008 -0.00056 2.08143 A24 2.11385 0.00006 -0.00023 0.00004 -0.00018 2.11366 A25 2.08734 0.00001 0.00070 0.00005 0.00075 2.08809 A26 2.06796 0.00005 -0.00240 0.00023 -0.00217 2.06579 A27 2.16570 -0.00004 0.00180 0.00058 0.00236 2.16807 A28 2.04952 -0.00001 0.00063 -0.00081 -0.00019 2.04933 A29 1.95419 -0.00002 0.00235 -0.00095 0.00140 1.95559 A30 1.99704 -0.00033 0.00001 -0.00133 -0.00132 1.99572 D1 3.13666 0.00005 0.00536 0.00034 0.00570 -3.14083 D2 -1.06894 -0.00013 0.00609 -0.00152 0.00457 -1.06437 D3 1.06197 0.00000 0.00520 -0.00033 0.00487 1.06684 D4 -3.13338 0.00000 -0.00803 0.00269 -0.00534 -3.13872 D5 0.00934 0.00000 -0.01064 0.00350 -0.00714 0.00220 D6 3.13749 0.00004 0.00178 0.00210 0.00388 3.14137 D7 -0.00686 0.00005 0.00128 0.00281 0.00410 -0.00277 D8 -0.00518 0.00004 0.00427 0.00133 0.00560 0.00042 D9 3.13365 0.00005 0.00377 0.00204 0.00581 3.13946 D10 -3.13961 -0.00004 -0.00029 -0.00147 -0.00176 -3.14137 D11 0.00754 -0.00009 0.00155 -0.00464 -0.00309 0.00445 D12 0.00316 -0.00004 -0.00300 -0.00063 -0.00363 -0.00047 D13 -3.13288 -0.00010 -0.00115 -0.00380 -0.00496 -3.13784 D14 -0.00001 0.00001 -0.00164 -0.00001 -0.00165 -0.00165 D15 3.13208 0.00006 0.00380 0.00243 0.00622 3.13830 D16 -3.13874 0.00000 -0.00113 -0.00075 -0.00187 -3.14061 D17 -0.00665 0.00005 0.00431 0.00169 0.00600 -0.00065 D18 0.00696 -0.00007 -0.00218 -0.00195 -0.00412 0.00283 D19 -3.13329 -0.00007 -0.00625 -0.00282 -0.00907 3.14082 D20 -3.12488 -0.00011 -0.00774 -0.00445 -0.01220 -3.13708 D21 0.01806 -0.00012 -0.01182 -0.00532 -0.01715 0.00091 D22 -0.00905 0.00007 0.00348 0.00268 0.00615 -0.00290 D23 3.13421 0.00006 0.00315 0.00264 0.00579 3.14000 D24 3.13124 0.00007 0.00743 0.00352 0.01094 -3.14101 D25 -0.00868 0.00007 0.00709 0.00349 0.01057 0.00189 D26 -3.05578 -0.00007 -0.03574 -0.02206 -0.05780 -3.11358 D27 0.08713 -0.00003 -0.04001 -0.02037 -0.06038 0.02676 D28 0.08719 -0.00008 -0.03992 -0.02295 -0.06287 0.02432 D29 -3.05308 -0.00004 -0.04419 -0.02127 -0.06545 -3.11853 D30 0.00415 -0.00001 -0.00094 -0.00143 -0.00237 0.00178 D31 3.14028 0.00004 -0.00276 0.00169 -0.00107 3.13921 D32 -3.13911 -0.00001 -0.00061 -0.00140 -0.00201 -3.14112 D33 -0.00299 0.00005 -0.00243 0.00172 -0.00071 -0.00369 D34 -3.13088 0.00004 -0.01087 -0.00092 -0.01179 3.14052 D35 0.00947 0.00000 -0.00688 -0.00249 -0.00938 0.00010 D36 0.04271 -0.00016 -0.00444 -0.02059 -0.02502 0.01769 D37 -3.09757 -0.00012 -0.00865 -0.01892 -0.02758 -3.12515 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.185756 0.001800 NO RMS Displacement 0.036674 0.001200 NO Predicted change in Energy=-1.754277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178480 0.455808 0.144128 2 8 0 0.196226 -0.554248 1.058226 3 6 0 1.361518 -0.392319 1.730655 4 6 0 1.695858 -1.414259 2.620633 5 6 0 2.865375 -1.332556 3.347865 6 6 0 3.741213 -0.246691 3.221166 7 6 0 3.380903 0.759461 2.326258 8 6 0 2.209472 0.702044 1.581800 9 1 0 1.968824 1.506275 0.901150 10 1 0 4.039064 1.612616 2.208887 11 5 0 5.069873 -0.126728 4.030957 12 8 0 5.835411 0.987820 3.857720 13 1 0 6.630035 0.967849 4.399451 14 8 0 5.522366 -1.071438 4.911840 15 1 0 4.957733 -1.842601 4.989025 16 1 0 3.089360 -2.145815 4.032357 17 1 0 1.019243 -2.253169 2.719778 18 1 0 -1.127227 0.140017 -0.281388 19 1 0 -0.305920 1.415988 0.651316 20 1 0 0.562920 0.559048 -0.652795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412866 0.000000 3 C 2.368117 1.355097 0.000000 4 C 3.625379 2.330158 1.395782 0.000000 5 C 4.767308 3.601746 2.400209 1.379605 0.000000 6 C 5.032461 4.164114 2.811722 2.430500 1.400802 7 C 4.186061 3.670955 2.399845 2.766060 2.384530 8 C 2.798186 2.430136 1.392413 2.412823 2.772868 9 H 2.507484 2.722597 2.159064 3.400096 3.853463 10 H 4.836229 4.559247 3.379012 3.849950 3.368806 11 B 6.556828 5.724713 4.371936 3.876947 2.603929 12 O 7.088066 6.481940 5.142461 4.943304 3.803315 13 H 8.045237 7.407730 6.060511 5.760619 4.535456 14 O 7.587042 6.594361 5.281458 4.473177 3.094156 15 H 7.425389 6.307376 5.064885 4.053713 2.707677 16 H 5.706622 4.443958 3.370166 2.114234 1.086319 17 H 3.925184 2.514845 2.135013 1.082316 2.156438 18 H 1.086697 2.007012 3.244311 4.336740 5.592927 19 H 1.093356 2.073538 2.686131 3.986932 4.988285 20 H 1.093353 2.074002 2.687692 3.986580 4.988461 6 7 8 9 10 6 C 0.000000 7 C 1.393925 0.000000 8 C 2.435951 1.389161 0.000000 9 H 3.405397 2.140709 1.080732 0.000000 10 H 2.137860 1.083893 2.137707 2.450996 0.000000 11 B 1.560605 2.558114 3.855792 4.698818 2.721731 12 O 2.512943 2.902091 4.290561 4.894956 2.517118 13 H 3.347948 3.859846 5.248923 5.852769 3.453610 14 O 2.590577 3.824041 5.020924 5.946251 4.087821 15 H 2.674355 4.043198 5.063334 6.071184 4.528978 16 H 2.165552 3.381774 3.858722 4.939415 4.284014 17 H 3.418547 3.848147 3.383035 4.282818 4.932000 18 H 6.009921 5.244690 3.862759 3.584772 5.921198 19 H 5.074241 4.102332 2.775376 2.290203 4.619912 20 H 5.075268 4.105600 2.779387 2.299684 4.624155 11 12 13 14 15 11 B 0.000000 12 O 1.363186 0.000000 13 H 1.941132 0.961924 0.000000 14 O 1.368643 2.334461 2.376587 0.000000 15 H 1.968423 3.171978 3.323073 0.958884 0.000000 16 H 2.828276 4.170247 4.729275 2.801302 2.120843 17 H 4.759048 5.915606 6.684104 5.145847 4.563963 18 H 7.554570 8.144281 9.097839 8.523751 8.290644 19 H 6.534608 6.941203 7.896633 7.635986 7.559112 20 H 6.536088 6.951816 7.905833 7.630187 7.544033 16 17 18 19 20 16 H 0.000000 17 H 2.453522 0.000000 18 H 6.450816 4.397917 0.000000 19 H 5.970411 4.415576 1.781176 0.000000 20 H 5.970748 4.414866 1.780486 1.786040 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.908253 -0.625460 0.007654 2 8 0 -3.059263 0.503814 -0.004548 3 6 0 -1.722014 0.284607 -0.003118 4 6 0 -0.919668 1.426699 -0.011812 5 6 0 0.453893 1.297707 -0.010801 6 6 0 1.079425 0.044381 0.000737 7 6 0 0.253242 -1.078294 0.007747 8 6 0 -1.132196 -0.976672 0.007019 9 1 0 -1.733934 -1.874381 0.010390 10 1 0 0.709923 -2.061255 0.015203 11 5 0 2.629998 -0.132283 0.001157 12 8 0 3.137613 -1.397243 -0.020696 13 1 0 4.099531 -1.400367 -0.019456 14 8 0 3.522844 0.904840 0.020721 15 1 0 3.118675 1.773890 0.050034 16 1 0 1.044272 2.209539 -0.020912 17 1 0 -1.402197 2.395450 -0.021635 18 1 0 -4.923821 -0.238788 0.003498 19 1 0 -3.748698 -1.245544 -0.878610 20 1 0 -3.749860 -1.226229 0.907325 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3126566 0.5429411 0.4678936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.6895293555 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.44D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000359 0.000023 0.000147 Ang= -0.04 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.755549721 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0035 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 0.000135668 -0.000019217 0.000156083 2 8 0.000069786 0.000112735 -0.000013282 3 6 -0.000119893 -0.000043859 -0.000315319 4 6 -0.000007926 0.000054192 0.000133890 5 6 0.000028596 -0.000120959 -0.000048147 6 6 0.000023450 -0.000275878 0.000278691 7 6 0.000267316 0.000017304 0.000005310 8 6 -0.000222759 -0.000014450 0.000172182 9 1 0.000139313 -0.000025040 -0.000087999 10 1 -0.000072564 0.000076436 -0.000032220 11 5 -0.000078821 0.000190224 -0.000066043 12 8 -0.000009170 0.000079967 0.000045109 13 1 0.000069124 -0.000119120 0.000017118 14 8 -0.000031987 -0.000040258 -0.000226762 15 1 -0.000107797 0.000085449 0.000062619 16 1 0.000088833 0.000016558 0.000031430 17 1 0.000030215 -0.000022263 -0.000002346 18 1 -0.000049780 0.000078935 0.000004486 19 1 -0.000111885 -0.000037032 -0.000168824 20 1 -0.000039719 0.000006276 0.000054025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315319 RMS 0.000113907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383408 RMS 0.000094915 Search for a local minimum. Step number 31 out of a maximum of 97 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 27 28 29 30 31 DE= -2.02D-05 DEPred=-1.75D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 6.7232D-01 4.0375D-01 Trust test= 1.15D+00 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 1 1 1 -1 1 0 1 1 0 -1 0 -1 0 -1 0 -1 -1 1 1 ITU= 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00096 0.00673 0.01094 0.01376 0.01896 Eigenvalues --- 0.02126 0.02529 0.02704 0.02788 0.02811 Eigenvalues --- 0.02844 0.02882 0.02896 0.02914 0.03890 Eigenvalues --- 0.10240 0.10894 0.12365 0.14974 0.15905 Eigenvalues --- 0.15984 0.16082 0.16157 0.16189 0.16588 Eigenvalues --- 0.17512 0.20389 0.22047 0.23247 0.23849 Eigenvalues --- 0.24375 0.25345 0.26005 0.27257 0.30887 Eigenvalues --- 0.31999 0.32161 0.32284 0.32956 0.33263 Eigenvalues --- 0.33279 0.33628 0.40465 0.44489 0.47818 Eigenvalues --- 0.50511 0.51286 0.53591 0.56126 0.56703 Eigenvalues --- 0.57872 0.59227 0.59980 0.66487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-1.80698581D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37517 -0.43072 0.04121 0.01435 Iteration 1 RMS(Cart)= 0.01965404 RMS(Int)= 0.00018239 Iteration 2 RMS(Cart)= 0.00027412 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66993 -0.00001 -0.00001 -0.00035 -0.00037 2.66956 R2 2.05356 0.00002 -0.00005 0.00007 0.00002 2.05358 R3 2.06614 -0.00010 -0.00003 -0.00007 -0.00009 2.06605 R4 2.06614 -0.00007 0.00005 -0.00020 -0.00015 2.06599 R5 2.56076 -0.00003 -0.00026 -0.00042 -0.00068 2.56009 R6 2.63765 0.00019 0.00016 0.00030 0.00046 2.63811 R7 2.63128 0.00001 -0.00007 0.00003 -0.00004 2.63124 R8 2.60708 0.00007 -0.00010 0.00001 -0.00009 2.60699 R9 2.04528 0.00000 -0.00003 0.00001 -0.00002 2.04526 R10 2.64713 -0.00004 -0.00016 0.00017 0.00001 2.64715 R11 2.05284 0.00003 -0.00007 0.00008 0.00001 2.05286 R12 2.63414 0.00005 0.00034 -0.00014 0.00020 2.63433 R13 2.94912 -0.00020 0.00057 -0.00070 -0.00013 2.94899 R14 2.62513 0.00011 0.00003 0.00024 0.00027 2.62540 R15 2.04826 0.00002 -0.00008 0.00007 -0.00001 2.04825 R16 2.04229 0.00001 0.00001 0.00001 0.00001 2.04230 R17 2.57605 0.00000 -0.00019 0.00053 0.00033 2.57638 R18 2.58636 -0.00019 0.00035 -0.00058 -0.00023 2.58613 R19 1.81777 0.00007 -0.00015 0.00019 0.00003 1.81781 R20 1.81203 -0.00001 -0.00012 -0.00011 -0.00023 1.81180 A1 1.85160 0.00003 -0.00006 0.00011 0.00005 1.85165 A2 1.93758 0.00022 -0.00004 0.00040 0.00036 1.93794 A3 1.93825 -0.00002 0.00020 0.00018 0.00038 1.93863 A4 1.91249 -0.00017 -0.00037 -0.00062 -0.00099 1.91150 A5 1.91139 -0.00001 0.00019 -0.00008 0.00010 1.91150 A6 1.91158 -0.00004 0.00007 -0.00001 0.00006 1.91165 A7 2.05294 0.00022 0.00027 0.00024 0.00051 2.05345 A8 2.02072 0.00005 -0.00003 -0.00004 -0.00007 2.02065 A9 2.17069 0.00007 0.00011 0.00028 0.00040 2.17108 A10 2.09178 -0.00012 -0.00008 -0.00024 -0.00033 2.09145 A11 2.08956 0.00006 0.00012 0.00004 0.00016 2.08972 A12 2.06709 0.00000 -0.00014 0.00010 -0.00004 2.06705 A13 2.12654 -0.00006 0.00001 -0.00014 -0.00012 2.12641 A14 2.12734 -0.00002 0.00016 0.00002 0.00018 2.12752 A15 2.05172 0.00011 -0.00061 0.00032 -0.00029 2.05143 A16 2.10412 -0.00009 0.00046 -0.00035 0.00011 2.10423 A17 2.04427 0.00004 -0.00036 0.00009 -0.00027 2.04400 A18 2.14715 -0.00003 0.00050 -0.00008 0.00042 2.14757 A19 2.09176 0.00000 -0.00014 0.00000 -0.00015 2.09161 A20 2.13199 -0.00004 0.00033 -0.00019 0.00014 2.13212 A21 2.07227 0.00012 -0.00024 0.00062 0.00038 2.07265 A22 2.07893 -0.00008 -0.00009 -0.00043 -0.00051 2.07842 A23 2.08143 0.00008 -0.00016 0.00028 0.00012 2.08154 A24 2.11366 0.00004 -0.00004 0.00035 0.00030 2.11396 A25 2.08809 -0.00012 0.00020 -0.00062 -0.00041 2.08768 A26 2.06579 0.00038 -0.00055 0.00141 0.00085 2.06664 A27 2.16807 -0.00038 0.00069 -0.00150 -0.00081 2.16726 A28 2.04933 0.00000 -0.00014 0.00009 -0.00005 2.04929 A29 1.95559 -0.00016 0.00027 -0.00051 -0.00024 1.95534 A30 1.99572 -0.00011 -0.00050 -0.00036 -0.00085 1.99486 D1 -3.14083 -0.00001 0.00154 0.00126 0.00280 -3.13803 D2 -1.06437 -0.00008 0.00104 0.00080 0.00184 -1.06252 D3 1.06684 0.00000 0.00125 0.00119 0.00244 1.06928 D4 -3.13872 -0.00004 -0.00114 -0.00586 -0.00700 3.13747 D5 0.00220 -0.00001 -0.00153 -0.00520 -0.00674 -0.00453 D6 3.14137 0.00000 0.00126 0.00033 0.00159 -3.14022 D7 -0.00277 0.00004 0.00140 0.00187 0.00326 0.00049 D8 0.00042 -0.00003 0.00163 -0.00029 0.00134 0.00176 D9 3.13946 0.00001 0.00177 0.00124 0.00301 -3.14071 D10 -3.14137 -0.00001 -0.00063 -0.00041 -0.00104 3.14077 D11 0.00445 -0.00008 -0.00133 -0.00238 -0.00371 0.00074 D12 -0.00047 0.00002 -0.00104 0.00026 -0.00077 -0.00125 D13 -3.13784 -0.00005 -0.00174 -0.00170 -0.00344 -3.14128 D14 -0.00165 0.00003 -0.00044 0.00100 0.00056 -0.00109 D15 3.13830 0.00003 0.00192 0.00180 0.00371 -3.14117 D16 -3.14061 0.00000 -0.00058 -0.00059 -0.00116 3.14141 D17 -0.00065 -0.00001 0.00178 0.00021 0.00199 0.00134 D18 0.00283 -0.00003 -0.00131 -0.00162 -0.00293 -0.00010 D19 3.14082 0.00001 -0.00272 0.00066 -0.00206 3.13876 D20 -3.13708 -0.00003 -0.00373 -0.00244 -0.00618 3.13993 D21 0.00091 0.00002 -0.00514 -0.00016 -0.00530 -0.00439 D22 -0.00290 0.00002 0.00193 0.00160 0.00353 0.00063 D23 3.14000 0.00001 0.00183 0.00106 0.00289 -3.14029 D24 -3.14101 -0.00002 0.00329 -0.00061 0.00269 -3.13832 D25 0.00189 -0.00003 0.00319 -0.00114 0.00205 0.00394 D26 -3.11358 -0.00007 -0.01777 -0.01469 -0.03247 3.13714 D27 0.02676 -0.00003 -0.01827 -0.01423 -0.03251 -0.00575 D28 0.02432 -0.00003 -0.01922 -0.01235 -0.03157 -0.00726 D29 -3.11853 0.00002 -0.01972 -0.01189 -0.03161 3.13304 D30 0.00178 -0.00001 -0.00079 -0.00096 -0.00174 0.00004 D31 3.13921 0.00005 -0.00010 0.00098 0.00088 3.14010 D32 -3.14112 0.00000 -0.00069 -0.00042 -0.00110 3.14096 D33 -0.00369 0.00007 0.00000 0.00152 0.00152 -0.00217 D34 3.14052 0.00008 -0.00322 0.00233 -0.00089 3.13962 D35 0.00010 0.00004 -0.00276 0.00190 -0.00086 -0.00076 D36 0.01769 -0.00013 -0.00891 -0.00766 -0.01656 0.00113 D37 -3.12515 -0.00009 -0.00940 -0.00720 -0.01660 3.14144 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.091200 0.001800 NO RMS Displacement 0.019660 0.001200 NO Predicted change in Energy=-4.516501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182795 0.459169 0.149973 2 8 0 0.200439 -0.557812 1.052482 3 6 0 1.365422 -0.395692 1.724679 4 6 0 1.703464 -1.421166 2.609562 5 6 0 2.872220 -1.338865 3.337858 6 6 0 3.743766 -0.248753 3.218142 7 6 0 3.381386 0.759407 2.326172 8 6 0 2.210157 0.701839 1.581140 9 1 0 1.968776 1.507508 0.902442 10 1 0 4.037128 1.614813 2.211717 11 5 0 5.070195 -0.126417 4.031099 12 8 0 5.851142 0.974032 3.836444 13 1 0 6.642398 0.956299 4.383192 14 8 0 5.506091 -1.056451 4.935466 15 1 0 4.923441 -1.811021 5.037287 16 1 0 3.100455 -2.156756 4.015402 17 1 0 1.030901 -2.263992 2.702749 18 1 0 -1.131577 0.142830 -0.275084 19 1 0 -0.314152 1.413549 0.666909 20 1 0 0.554911 0.574578 -0.648602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412671 0.000000 3 C 2.368008 1.354739 0.000000 4 C 3.625357 2.330014 1.396026 0.000000 5 C 4.767458 3.601583 2.400492 1.379558 0.000000 6 C 5.033160 4.164224 2.812213 2.430587 1.400810 7 C 4.186810 3.670937 2.400033 2.765977 2.384429 8 C 2.798812 2.430055 1.392392 2.412787 2.772879 9 H 2.508881 2.723064 2.159231 3.400262 3.853479 10 H 4.836740 4.558980 3.378956 3.849862 3.368889 11 B 6.557436 5.724752 4.372348 3.877115 2.604171 12 O 7.089679 6.482857 5.143673 4.944233 3.804215 13 H 8.046772 7.408441 6.061521 5.761178 4.535939 14 O 7.586927 6.593644 5.281182 4.472451 3.093442 15 H 7.423829 6.305232 5.063203 4.051430 2.705272 16 H 5.706517 4.443604 3.370326 2.114016 1.086325 17 H 3.924962 2.514776 2.135198 1.082303 2.156312 18 H 1.086706 2.006887 3.244081 4.336441 5.592777 19 H 1.093306 2.073580 2.685740 3.985007 4.986253 20 H 1.093275 2.074040 2.689017 3.989712 4.992299 6 7 8 9 10 6 C 0.000000 7 C 1.394028 0.000000 8 C 2.436258 1.389303 0.000000 9 H 3.405511 2.140591 1.080740 0.000000 10 H 2.138183 1.083890 2.137514 2.450264 0.000000 11 B 1.560539 2.558034 3.855921 4.698618 2.721996 12 O 2.513669 2.902874 4.291532 4.895480 2.518131 13 H 3.348367 3.860608 5.249857 5.853392 3.454906 14 O 2.589858 3.823627 5.020583 5.945735 4.088069 15 H 2.672378 4.041679 5.061751 6.069565 4.528325 16 H 2.165629 3.381778 3.858734 4.939438 4.284316 17 H 3.418546 3.848055 3.383017 4.283098 4.931900 18 H 6.010401 5.245334 3.863320 3.586238 5.921690 19 H 5.073335 4.103420 2.777497 2.296969 4.621750 20 H 5.079210 4.107603 2.779890 2.296761 4.624862 11 12 13 14 15 11 B 0.000000 12 O 1.363362 0.000000 13 H 1.941150 0.961943 0.000000 14 O 1.368519 2.334474 2.376418 0.000000 15 H 1.967699 3.171620 3.322757 0.958762 0.000000 16 H 2.828851 4.171347 4.729877 2.800762 2.118267 17 H 4.759164 5.916484 6.684539 5.144949 4.561482 18 H 7.554977 8.145791 9.099228 8.523305 8.288670 19 H 6.533029 6.946220 7.900217 7.628676 7.545225 20 H 6.540550 6.951637 7.907096 7.639126 7.556749 16 17 18 19 20 16 H 0.000000 17 H 2.453082 0.000000 18 H 6.450307 4.397339 0.000000 19 H 5.968167 4.413402 1.780522 0.000000 20 H 5.974354 4.417646 1.780495 1.785977 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.908718 -0.625143 -0.006940 2 8 0 -3.059159 0.503497 0.000825 3 6 0 -1.722287 0.284199 0.002173 4 6 0 -0.919758 1.426489 0.004739 5 6 0 0.453772 1.297669 0.004610 6 6 0 1.079689 0.044475 0.003258 7 6 0 0.253483 -1.078332 0.002158 8 6 0 -1.132115 -0.976932 0.001633 9 1 0 -1.733334 -1.875003 -0.000628 10 1 0 0.709823 -2.061475 0.002337 11 5 0 2.630172 -0.132352 -0.000622 12 8 0 3.138780 -1.397286 0.003665 13 1 0 4.100710 -1.399469 -0.000993 14 8 0 3.522215 0.905446 -0.009571 15 1 0 3.116685 1.774216 -0.012417 16 1 0 1.043779 2.209803 0.007063 17 1 0 -1.402282 2.395277 0.005950 18 1 0 -4.924062 -0.237854 -0.010482 19 1 0 -3.746252 -1.232482 -0.901403 20 1 0 -3.755005 -1.239054 0.884540 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3129446 0.5428805 0.4678368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.6805128399 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.43D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 0.000014 -0.000040 Ang= -0.03 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.755554147 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0035 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 0.000027244 0.000055557 0.000058569 2 8 -0.000087066 0.000001912 -0.000080527 3 6 0.000081979 -0.000068797 0.000024262 4 6 -0.000012137 0.000128962 -0.000015144 5 6 0.000050201 -0.000149080 -0.000032542 6 6 -0.000038487 -0.000055648 0.000134794 7 6 0.000169558 -0.000033202 -0.000003731 8 6 -0.000092450 -0.000045240 0.000129468 9 1 0.000051234 0.000000205 -0.000046837 10 1 -0.000046519 0.000064789 0.000011922 11 5 0.000041200 0.000229006 -0.000129295 12 8 -0.000098227 -0.000048158 -0.000013059 13 1 0.000020528 -0.000087240 0.000051517 14 8 -0.000010058 0.000024234 -0.000111395 15 1 -0.000071716 -0.000072280 0.000039303 16 1 0.000061747 0.000045747 0.000077853 17 1 0.000011291 -0.000013507 0.000009255 18 1 -0.000020626 0.000024870 -0.000039571 19 1 -0.000007629 -0.000014263 -0.000068678 20 1 -0.000030066 0.000012134 0.000003837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229006 RMS 0.000071552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214091 RMS 0.000061415 Search for a local minimum. Step number 32 out of a maximum of 97 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 27 28 29 30 31 32 DE= -4.43D-06 DEPred=-4.52D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 6.7902D-01 2.1140D-01 Trust test= 9.80D-01 RLast= 7.05D-02 DXMaxT set to 4.04D-01 ITU= 1 1 1 1 1 -1 1 0 1 1 0 -1 0 -1 0 -1 0 -1 -1 1 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00136 0.00672 0.01094 0.01288 0.01903 Eigenvalues --- 0.02103 0.02510 0.02694 0.02727 0.02792 Eigenvalues --- 0.02818 0.02853 0.02886 0.02939 0.03885 Eigenvalues --- 0.10187 0.10878 0.12032 0.14862 0.15677 Eigenvalues --- 0.15958 0.15999 0.16087 0.16157 0.16439 Eigenvalues --- 0.17235 0.20312 0.22017 0.23134 0.23849 Eigenvalues --- 0.24370 0.24888 0.25568 0.27444 0.30660 Eigenvalues --- 0.31923 0.32007 0.32250 0.32868 0.33263 Eigenvalues --- 0.33277 0.33598 0.40496 0.44457 0.47781 Eigenvalues --- 0.50390 0.51487 0.53370 0.56096 0.56545 Eigenvalues --- 0.57900 0.59177 0.59954 0.67160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.63663286D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16169 -0.31844 0.00435 0.13620 0.01620 Iteration 1 RMS(Cart)= 0.00891468 RMS(Int)= 0.00003604 Iteration 2 RMS(Cart)= 0.00005659 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66956 0.00008 -0.00005 0.00009 0.00004 2.66960 R2 2.05358 0.00003 0.00011 -0.00001 0.00010 2.05367 R3 2.06605 -0.00005 -0.00008 -0.00005 -0.00013 2.06592 R4 2.06599 -0.00002 -0.00008 0.00001 -0.00007 2.06592 R5 2.56009 0.00016 0.00014 0.00013 0.00028 2.56036 R6 2.63811 0.00003 0.00003 0.00004 0.00007 2.63817 R7 2.63124 -0.00002 -0.00008 -0.00001 -0.00009 2.63115 R8 2.60699 0.00007 0.00006 0.00004 0.00009 2.60708 R9 2.04526 0.00000 0.00005 -0.00001 0.00004 2.04530 R10 2.64715 -0.00003 0.00005 -0.00003 0.00002 2.64717 R11 2.05286 0.00003 0.00005 0.00002 0.00007 2.05293 R12 2.63433 -0.00005 -0.00022 0.00002 -0.00020 2.63413 R13 2.94899 -0.00018 -0.00046 -0.00014 -0.00060 2.94839 R14 2.62540 0.00001 0.00008 0.00004 0.00013 2.62553 R15 2.04825 0.00002 0.00010 -0.00003 0.00006 2.04832 R16 2.04230 0.00002 0.00005 0.00001 0.00007 2.04237 R17 2.57638 -0.00015 -0.00005 -0.00045 -0.00050 2.57588 R18 2.58613 -0.00005 -0.00015 0.00042 0.00027 2.58639 R19 1.81781 0.00005 0.00010 0.00004 0.00014 1.81794 R20 1.81180 0.00010 0.00004 0.00019 0.00023 1.81203 A1 1.85165 0.00004 0.00008 0.00011 0.00019 1.85185 A2 1.93794 0.00007 0.00051 0.00009 0.00060 1.93854 A3 1.93863 0.00001 -0.00003 0.00009 0.00006 1.93869 A4 1.91150 -0.00004 -0.00042 0.00001 -0.00041 1.91109 A5 1.91150 -0.00004 -0.00010 -0.00018 -0.00028 1.91122 A6 1.91165 -0.00003 -0.00005 -0.00013 -0.00018 1.91147 A7 2.05345 0.00004 0.00009 -0.00003 0.00006 2.05351 A8 2.02065 0.00011 0.00025 0.00023 0.00047 2.02112 A9 2.17108 -0.00006 -0.00004 -0.00021 -0.00025 2.17083 A10 2.09145 -0.00006 -0.00021 -0.00001 -0.00022 2.09123 A11 2.08972 0.00002 0.00012 0.00004 0.00015 2.08988 A12 2.06705 0.00001 0.00012 0.00002 0.00014 2.06719 A13 2.12641 -0.00004 -0.00024 -0.00006 -0.00029 2.12612 A14 2.12752 -0.00005 -0.00016 -0.00009 -0.00025 2.12728 A15 2.05143 0.00013 0.00062 0.00043 0.00106 2.05249 A16 2.10423 -0.00008 -0.00048 -0.00034 -0.00081 2.10342 A17 2.04400 0.00007 0.00021 0.00013 0.00034 2.04434 A18 2.14757 -0.00007 -0.00048 -0.00017 -0.00064 2.14692 A19 2.09161 0.00000 0.00027 0.00004 0.00031 2.09192 A20 2.13212 -0.00005 -0.00023 -0.00010 -0.00033 2.13180 A21 2.07265 0.00008 0.00056 0.00006 0.00062 2.07326 A22 2.07842 -0.00002 -0.00032 0.00003 -0.00029 2.07813 A23 2.08154 0.00007 0.00026 0.00004 0.00030 2.08185 A24 2.11396 0.00000 0.00014 -0.00008 0.00006 2.11402 A25 2.08768 -0.00006 -0.00040 0.00004 -0.00036 2.08731 A26 2.06664 0.00020 0.00115 0.00020 0.00135 2.06799 A27 2.16726 -0.00021 -0.00104 -0.00053 -0.00157 2.16569 A28 2.04929 0.00001 -0.00011 0.00033 0.00023 2.04951 A29 1.95534 -0.00015 -0.00091 -0.00028 -0.00118 1.95416 A30 1.99486 0.00002 0.00007 -0.00042 -0.00035 1.99452 D1 -3.13803 -0.00001 -0.00149 -0.00072 -0.00221 -3.14024 D2 -1.06252 0.00000 -0.00167 -0.00059 -0.00226 -1.06478 D3 1.06928 0.00001 -0.00140 -0.00063 -0.00202 1.06726 D4 3.13747 0.00001 0.00252 0.00059 0.00311 3.14058 D5 -0.00453 0.00001 0.00358 -0.00001 0.00357 -0.00096 D6 -3.14022 -0.00002 -0.00079 -0.00051 -0.00130 -3.14152 D7 0.00049 0.00000 -0.00046 -0.00031 -0.00077 -0.00028 D8 0.00176 -0.00003 -0.00180 0.00006 -0.00174 0.00002 D9 -3.14071 -0.00001 -0.00147 0.00025 -0.00121 3.14126 D10 3.14077 0.00001 0.00020 0.00031 0.00052 3.14129 D11 0.00074 -0.00002 -0.00044 -0.00029 -0.00073 0.00000 D12 -0.00125 0.00002 0.00130 -0.00030 0.00100 -0.00025 D13 -3.14128 -0.00001 0.00066 -0.00091 -0.00025 -3.14153 D14 -0.00109 0.00002 0.00072 0.00049 0.00121 0.00012 D15 -3.14117 0.00000 -0.00150 0.00045 -0.00104 3.14097 D16 3.14141 0.00000 0.00037 0.00029 0.00066 -3.14111 D17 0.00134 -0.00002 -0.00184 0.00024 -0.00159 -0.00026 D18 -0.00010 -0.00001 0.00083 -0.00075 0.00008 -0.00002 D19 3.13876 0.00002 0.00278 -0.00031 0.00247 3.14123 D20 3.13993 0.00002 0.00310 -0.00071 0.00239 -3.14086 D21 -0.00439 0.00005 0.00505 -0.00027 0.00478 0.00039 D22 0.00063 0.00000 -0.00134 0.00050 -0.00084 -0.00021 D23 -3.14029 -0.00002 -0.00136 0.00012 -0.00124 -3.14153 D24 -3.13832 -0.00003 -0.00323 0.00007 -0.00315 -3.14147 D25 0.00394 -0.00004 -0.00324 -0.00031 -0.00355 0.00039 D26 3.13714 -0.00002 0.01315 -0.00066 0.01249 -3.13356 D27 -0.00575 0.00000 0.01454 -0.00055 0.01399 0.00824 D28 -0.00726 0.00001 0.01514 -0.00021 0.01494 0.00768 D29 3.13304 0.00003 0.01654 -0.00010 0.01644 -3.13371 D30 0.00004 0.00000 0.00029 0.00002 0.00031 0.00035 D31 3.14010 0.00003 0.00093 0.00061 0.00154 -3.14155 D32 3.14096 0.00001 0.00031 0.00040 0.00071 -3.14152 D33 -0.00217 0.00004 0.00094 0.00100 0.00194 -0.00023 D34 3.13962 0.00002 0.00425 -0.00104 0.00322 -3.14034 D35 -0.00076 0.00000 0.00295 -0.00113 0.00182 0.00106 D36 0.00113 -0.00004 0.00259 0.00039 0.00297 0.00410 D37 3.14144 -0.00001 0.00397 0.00049 0.00446 -3.13729 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.044084 0.001800 NO RMS Displacement 0.008918 0.001200 NO Predicted change in Energy=-6.022009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180793 0.456823 0.146885 2 8 0 0.198870 -0.556594 1.054928 3 6 0 1.363635 -0.394102 1.727710 4 6 0 1.700501 -1.417572 2.615414 5 6 0 2.869684 -1.335138 3.343105 6 6 0 3.742056 -0.245953 3.220862 7 6 0 3.380391 0.761016 2.327427 8 6 0 2.209106 0.702572 1.582426 9 1 0 1.969003 1.506734 0.901435 10 1 0 4.036017 1.616377 2.211662 11 5 0 5.070137 -0.125592 4.030801 12 8 0 5.846035 0.979895 3.846649 13 1 0 6.639871 0.956860 4.389573 14 8 0 5.512642 -1.065027 4.922363 15 1 0 4.934737 -1.824695 5.013958 16 1 0 3.097312 -2.150528 4.023922 17 1 0 1.027027 -2.259425 2.711033 18 1 0 -1.128832 0.139821 -0.279465 19 1 0 -0.312666 1.413840 0.658642 20 1 0 0.559035 0.567790 -0.650302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412692 0.000000 3 C 2.368193 1.354886 0.000000 4 C 3.625777 2.330514 1.396061 0.000000 5 C 4.767846 3.602101 2.400673 1.379608 0.000000 6 C 5.033088 4.164365 2.812177 2.430475 1.400822 7 C 4.186804 3.671161 2.400263 2.766082 2.384593 8 C 2.798712 2.429980 1.392345 2.412624 2.772835 9 H 2.508642 2.722913 2.159255 3.400204 3.853468 10 H 4.836255 4.558896 3.379033 3.850000 3.369264 11 B 6.557155 5.724581 4.372012 3.876465 2.603444 12 O 7.091158 6.484211 5.144870 4.944618 3.804156 13 H 8.048099 7.409244 6.062119 5.760464 4.534607 14 O 7.585277 6.591793 5.279224 4.469756 3.090671 15 H 7.420403 6.301622 5.059525 4.047103 2.701085 16 H 5.707510 4.444831 3.370943 2.114758 1.086364 17 H 3.925772 2.515584 2.135335 1.082324 2.156201 18 H 1.086757 2.007085 3.244413 4.337156 5.593446 19 H 1.093237 2.073963 2.687294 3.987316 4.989045 20 H 1.093237 2.074070 2.688412 3.988673 4.990744 6 7 8 9 10 6 C 0.000000 7 C 1.393920 0.000000 8 C 2.436002 1.389370 0.000000 9 H 3.405198 2.140459 1.080775 0.000000 10 H 2.138497 1.083924 2.137424 2.449748 0.000000 11 B 1.560220 2.557890 3.855632 4.698346 2.722706 12 O 2.514168 2.904367 4.293119 4.897268 2.520806 13 H 3.348130 3.861996 5.251325 5.855466 3.458080 14 O 2.588622 3.822907 5.019257 5.944678 4.088796 15 H 2.670227 4.039721 5.058810 6.066865 4.527863 16 H 2.165180 3.381614 3.858755 4.939491 4.284277 17 H 3.418388 3.848186 3.382971 4.283214 4.932062 18 H 6.010546 5.245461 3.863309 3.586022 5.921283 19 H 5.075495 4.104838 2.778239 2.296430 4.622114 20 H 5.077372 4.106611 2.779564 2.297284 4.623827 11 12 13 14 15 11 B 0.000000 12 O 1.363097 0.000000 13 H 1.940228 0.962015 0.000000 14 O 1.368660 2.334527 2.375402 0.000000 15 H 1.967710 3.171561 3.321805 0.958885 0.000000 16 H 2.827092 4.169706 4.726445 2.796306 2.112455 17 H 4.758336 5.916558 6.683262 5.141722 4.556605 18 H 7.554870 8.147350 9.100561 8.521728 8.285319 19 H 6.535738 6.948475 7.903572 7.632713 7.549313 20 H 6.537855 6.953041 7.907483 7.632753 7.546827 16 17 18 19 20 16 H 0.000000 17 H 2.453898 0.000000 18 H 6.451754 4.398544 0.000000 19 H 5.971413 4.415876 1.780251 0.000000 20 H 5.973313 4.417096 1.780329 1.785776 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.908788 -0.624948 0.000963 2 8 0 -3.059172 0.503701 -0.000821 3 6 0 -1.722148 0.284417 -0.000271 4 6 0 -0.919088 1.426376 -0.003363 5 6 0 0.454454 1.297147 -0.003144 6 6 0 1.079699 0.043608 -0.000022 7 6 0 0.253328 -1.078941 0.002909 8 6 0 -1.132282 -0.976802 0.003036 9 1 0 -1.733672 -1.874800 0.005408 10 1 0 0.708876 -2.062486 0.005420 11 5 0 2.629889 -0.133028 -0.000172 12 8 0 3.140215 -1.396973 -0.006600 13 1 0 4.102228 -1.396625 -0.004998 14 8 0 3.520307 0.906370 0.006008 15 1 0 3.112986 1.774404 0.014145 16 1 0 1.045716 2.208513 -0.006202 17 1 0 -1.401050 2.395463 -0.006216 18 1 0 -4.924254 -0.237823 -0.001238 19 1 0 -3.750001 -1.237828 -0.890289 20 1 0 -3.752124 -1.233604 0.895480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3130063 0.5429340 0.4678763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.6941004791 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.43D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 -0.000012 -0.000024 Ang= 0.01 deg. ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -522.755555131 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0035 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 -0.000029619 0.000029702 -0.000011918 2 8 -0.000011898 -0.000008773 0.000000278 3 6 0.000042147 -0.000003286 0.000024206 4 6 -0.000024742 -0.000015178 -0.000019489 5 6 0.000009812 0.000049923 -0.000008141 6 6 0.000000662 -0.000039316 0.000008245 7 6 -0.000020213 0.000007734 -0.000016085 8 6 0.000024896 0.000006651 0.000016869 9 1 0.000006619 0.000000020 0.000001442 10 1 -0.000004670 0.000002962 0.000014394 11 5 -0.000016502 -0.000100433 0.000024323 12 8 0.000032574 0.000019835 0.000013576 13 1 0.000002104 -0.000006498 0.000007657 14 8 -0.000029014 0.000025362 -0.000072018 15 1 0.000041549 0.000041630 0.000042812 16 1 -0.000051323 -0.000007336 -0.000022107 17 1 -0.000000609 0.000003074 -0.000004518 18 1 0.000005603 -0.000004562 -0.000004998 19 1 0.000010956 0.000005298 0.000000463 20 1 0.000011667 -0.000006808 0.000005011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100433 RMS 0.000025898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117380 RMS 0.000028201 Search for a local minimum. Step number 33 out of a maximum of 97 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 27 28 29 30 31 32 33 DE= -9.84D-07 DEPred=-6.02D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 3.19D-02 DXMaxT set to 4.04D-01 ITU= 0 1 1 1 1 1 -1 1 0 1 1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00136 0.00658 0.01074 0.01295 0.01879 Eigenvalues --- 0.01950 0.02409 0.02670 0.02749 0.02785 Eigenvalues --- 0.02817 0.02853 0.02886 0.02957 0.03929 Eigenvalues --- 0.10237 0.10923 0.13387 0.14370 0.15807 Eigenvalues --- 0.15979 0.16082 0.16092 0.16203 0.16381 Eigenvalues --- 0.17879 0.21348 0.22163 0.22506 0.23992 Eigenvalues --- 0.24170 0.24718 0.25904 0.28168 0.30478 Eigenvalues --- 0.31940 0.32012 0.32241 0.32895 0.33269 Eigenvalues --- 0.33296 0.33601 0.40523 0.44541 0.47213 Eigenvalues --- 0.50493 0.51303 0.53449 0.56140 0.56535 Eigenvalues --- 0.57921 0.59611 0.59934 0.65300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.55726245D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.54252 0.61378 -0.20705 -0.03762 0.08836 Iteration 1 RMS(Cart)= 0.00234259 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66960 0.00001 -0.00008 0.00006 -0.00002 2.66958 R2 2.05367 0.00000 0.00002 0.00000 0.00001 2.05368 R3 2.06592 0.00000 0.00002 -0.00003 -0.00001 2.06591 R4 2.06592 0.00000 -0.00001 0.00001 0.00000 2.06592 R5 2.56036 0.00002 -0.00010 0.00010 0.00000 2.56037 R6 2.63817 -0.00004 0.00000 -0.00001 -0.00001 2.63817 R7 2.63115 0.00000 0.00001 -0.00003 -0.00002 2.63113 R8 2.60708 0.00000 -0.00002 0.00001 -0.00001 2.60707 R9 2.04530 0.00000 0.00001 -0.00001 0.00000 2.04529 R10 2.64717 0.00001 -0.00001 0.00001 0.00000 2.64717 R11 2.05293 -0.00002 -0.00001 -0.00001 -0.00002 2.05291 R12 2.63413 0.00001 0.00002 -0.00001 0.00002 2.63414 R13 2.94839 0.00004 0.00005 -0.00005 0.00000 2.94839 R14 2.62553 -0.00003 -0.00001 0.00000 -0.00001 2.62552 R15 2.04832 0.00000 0.00002 -0.00002 -0.00001 2.04831 R16 2.04237 0.00000 -0.00001 0.00001 0.00000 2.04237 R17 2.57588 0.00004 0.00021 -0.00013 0.00009 2.57597 R18 2.58639 -0.00007 -0.00020 0.00004 -0.00016 2.58624 R19 1.81794 0.00000 -0.00002 0.00003 0.00001 1.81796 R20 1.81203 -0.00006 -0.00011 0.00004 -0.00007 1.81196 A1 1.85185 -0.00001 -0.00006 0.00005 -0.00001 1.85183 A2 1.93854 0.00000 -0.00006 0.00007 0.00000 1.93854 A3 1.93869 -0.00003 0.00003 -0.00008 -0.00005 1.93864 A4 1.91109 0.00002 -0.00009 0.00012 0.00003 1.91113 A5 1.91122 0.00001 0.00010 -0.00009 0.00001 1.91123 A6 1.91147 0.00001 0.00008 -0.00007 0.00002 1.91149 A7 2.05351 0.00002 0.00011 -0.00008 0.00004 2.05354 A8 2.02112 -0.00003 -0.00014 0.00011 -0.00003 2.02110 A9 2.17083 0.00002 0.00017 -0.00012 0.00005 2.17088 A10 2.09123 0.00000 -0.00004 0.00001 -0.00002 2.09121 A11 2.08988 -0.00001 0.00001 -0.00001 0.00000 2.08988 A12 2.06719 0.00000 -0.00001 0.00003 0.00001 2.06720 A13 2.12612 0.00000 0.00001 -0.00002 -0.00001 2.12610 A14 2.12728 0.00002 0.00005 -0.00001 0.00004 2.12732 A15 2.05249 -0.00006 -0.00022 0.00000 -0.00021 2.05228 A16 2.10342 0.00004 0.00016 0.00001 0.00017 2.10359 A17 2.04434 -0.00003 -0.00008 0.00001 -0.00007 2.04427 A18 2.14692 0.00010 0.00009 0.00023 0.00032 2.14725 A19 2.09192 -0.00007 -0.00002 -0.00024 -0.00026 2.09166 A20 2.13180 0.00001 0.00004 -0.00001 0.00003 2.13183 A21 2.07326 -0.00001 0.00002 0.00000 0.00001 2.07328 A22 2.07813 0.00000 -0.00006 0.00002 -0.00005 2.07808 A23 2.08185 0.00000 0.00000 0.00001 0.00001 2.08186 A24 2.11402 0.00000 0.00007 -0.00003 0.00003 2.11406 A25 2.08731 0.00000 -0.00007 0.00002 -0.00005 2.08727 A26 2.06799 -0.00003 -0.00001 -0.00004 -0.00004 2.06794 A27 2.16569 0.00012 0.00016 0.00014 0.00030 2.16599 A28 2.04951 -0.00009 -0.00015 -0.00010 -0.00026 2.04925 A29 1.95416 0.00000 0.00008 -0.00019 -0.00011 1.95405 A30 1.99452 0.00007 0.00010 0.00033 0.00043 1.99495 D1 -3.14024 -0.00001 0.00078 -0.00065 0.00013 -3.14011 D2 -1.06478 0.00001 0.00061 -0.00044 0.00017 -1.06461 D3 1.06726 0.00000 0.00069 -0.00053 0.00016 1.06741 D4 3.14058 0.00001 -0.00043 0.00057 0.00014 3.14072 D5 -0.00096 0.00001 -0.00010 0.00019 0.00009 -0.00087 D6 -3.14152 0.00000 0.00043 -0.00040 0.00003 -3.14149 D7 -0.00028 0.00000 0.00047 -0.00026 0.00021 -0.00007 D8 0.00002 0.00000 0.00012 -0.00003 0.00009 0.00011 D9 3.14126 0.00000 0.00016 0.00010 0.00026 3.14153 D10 3.14129 0.00000 -0.00025 0.00029 0.00004 3.14133 D11 0.00000 0.00000 -0.00022 -0.00002 -0.00024 -0.00023 D12 -0.00025 0.00000 0.00009 -0.00011 -0.00002 -0.00026 D13 -3.14153 0.00000 0.00012 -0.00042 -0.00030 3.14136 D14 0.00012 -0.00001 -0.00022 0.00020 -0.00002 0.00009 D15 3.14097 0.00000 0.00010 0.00022 0.00032 3.14129 D16 -3.14111 -0.00001 -0.00026 0.00006 -0.00020 -3.14132 D17 -0.00026 0.00000 0.00005 0.00008 0.00013 -0.00012 D18 -0.00002 0.00001 0.00010 -0.00021 -0.00011 -0.00013 D19 3.14123 0.00001 -0.00008 0.00012 0.00004 3.14127 D20 -3.14086 0.00000 -0.00023 -0.00023 -0.00046 -3.14131 D21 0.00039 0.00000 -0.00041 0.00010 -0.00031 0.00009 D22 -0.00021 -0.00001 0.00011 0.00007 0.00018 -0.00003 D23 -3.14153 -0.00001 0.00020 -0.00017 0.00003 -3.14150 D24 -3.14147 -0.00001 0.00029 -0.00026 0.00003 -3.14144 D25 0.00039 -0.00001 0.00038 -0.00050 -0.00012 0.00028 D26 -3.13356 -0.00001 -0.00300 -0.00115 -0.00415 -3.13771 D27 0.00824 -0.00001 -0.00311 -0.00108 -0.00419 0.00405 D28 0.00768 -0.00001 -0.00320 -0.00080 -0.00400 0.00368 D29 -3.13371 -0.00001 -0.00330 -0.00074 -0.00403 -3.13774 D30 0.00035 0.00000 -0.00021 0.00009 -0.00012 0.00023 D31 -3.14155 0.00000 -0.00024 0.00040 0.00015 -3.14139 D32 -3.14152 0.00000 -0.00030 0.00033 0.00003 -3.14149 D33 -0.00023 0.00000 -0.00033 0.00064 0.00030 0.00008 D34 -3.14034 -0.00001 0.00017 -0.00058 -0.00041 -3.14075 D35 0.00106 0.00000 0.00026 -0.00064 -0.00037 0.00068 D36 0.00410 -0.00002 -0.00189 -0.00043 -0.00232 0.00178 D37 -3.13729 -0.00003 -0.00199 -0.00036 -0.00236 -3.13964 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012227 0.001800 NO RMS Displacement 0.002343 0.001200 NO Predicted change in Energy=-3.229037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181018 0.457158 0.147141 2 8 0 0.199075 -0.556741 1.054448 3 6 0 1.363779 -0.394293 1.727349 4 6 0 1.701094 -1.418381 2.614162 5 6 0 2.870222 -1.336052 3.341946 6 6 0 3.742149 -0.246397 3.220695 7 6 0 3.380091 0.761101 2.328003 8 6 0 2.208816 0.702824 1.582985 9 1 0 1.968544 1.507368 0.902507 10 1 0 4.035326 1.616852 2.212935 11 5 0 5.070269 -0.125779 4.030531 12 8 0 5.847852 0.978076 3.843386 13 1 0 6.641368 0.955475 4.386806 14 8 0 5.511489 -1.063083 4.924841 15 1 0 4.931871 -1.820903 5.020429 16 1 0 3.098159 -2.152177 4.021763 17 1 0 1.028094 -2.260709 2.708917 18 1 0 -1.129006 0.140124 -0.279311 19 1 0 -0.313109 1.413790 0.659546 20 1 0 0.558701 0.568848 -0.650046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412681 0.000000 3 C 2.368211 1.354887 0.000000 4 C 3.625766 2.330491 1.396057 0.000000 5 C 4.767855 3.602082 2.400667 1.379604 0.000000 6 C 5.033186 4.164410 2.812223 2.430501 1.400824 7 C 4.186889 3.671173 2.400257 2.766055 2.384553 8 C 2.798804 2.430003 1.392334 2.412596 2.772800 9 H 2.508812 2.722986 2.159264 3.400191 3.853430 10 H 4.836316 4.558884 3.379003 3.849969 3.369240 11 B 6.557175 5.724624 4.372049 3.876630 2.603674 12 O 7.090900 6.484021 5.144699 4.944654 3.804329 13 H 8.047859 7.409085 6.061974 5.760536 4.534796 14 O 7.585657 6.592273 5.279653 4.470413 3.091337 15 H 7.421599 6.302893 5.060719 4.048465 2.702366 16 H 5.707392 4.444666 3.370840 2.114613 1.086355 17 H 3.925742 2.515561 2.135338 1.082323 2.156189 18 H 1.086763 2.007070 3.244420 4.337117 5.593426 19 H 1.093230 2.073951 2.687251 3.987321 4.989037 20 H 1.093236 2.074026 2.688456 3.988633 4.990769 6 7 8 9 10 6 C 0.000000 7 C 1.393929 0.000000 8 C 2.436027 1.389364 0.000000 9 H 3.405197 2.140425 1.080774 0.000000 10 H 2.138511 1.083921 2.137387 2.449653 0.000000 11 B 1.560219 2.557705 3.855513 4.698127 2.722411 12 O 2.514173 2.904016 4.292757 4.896729 2.520249 13 H 3.348101 3.861655 5.250977 5.854930 3.457540 14 O 2.588755 3.822836 5.019371 5.944649 4.088465 15 H 2.670870 4.040287 5.059669 6.067617 4.528131 16 H 2.165278 3.381641 3.858705 4.939439 4.284358 17 H 3.418401 3.848158 3.382951 4.283220 4.932030 18 H 6.010623 5.245536 3.863396 3.586205 5.921346 19 H 5.075512 4.104811 2.778186 2.296459 4.622028 20 H 5.077559 4.106821 2.779795 2.297585 4.624057 11 12 13 14 15 11 B 0.000000 12 O 1.363142 0.000000 13 H 1.940205 0.962020 0.000000 14 O 1.368578 2.334313 2.375013 0.000000 15 H 1.967866 3.171551 3.321466 0.958846 0.000000 16 H 2.827646 4.170266 4.727060 2.797471 2.114137 17 H 4.758546 5.916656 6.683412 5.142515 4.558069 18 H 7.554895 8.147106 9.100338 8.522152 8.286561 19 H 6.535638 6.948678 7.903624 7.632404 7.549195 20 H 6.537932 6.952232 7.906845 7.633655 7.549160 16 17 18 19 20 16 H 0.000000 17 H 2.453673 0.000000 18 H 6.451573 4.398475 0.000000 19 H 5.971379 4.415959 1.780271 0.000000 20 H 5.973158 4.416940 1.780338 1.785780 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.908803 -0.625116 0.000069 2 8 0 -3.059251 0.503568 -0.000339 3 6 0 -1.722207 0.284400 0.000013 4 6 0 -0.919280 1.426451 -0.001508 5 6 0 0.454273 1.297382 -0.001405 6 6 0 1.079717 0.043937 0.000080 7 6 0 0.253444 -1.078697 0.001625 8 6 0 -1.132174 -0.976731 0.001751 9 1 0 -1.733410 -1.874832 0.003165 10 1 0 0.709066 -2.062206 0.002881 11 5 0 2.629876 -0.132957 -0.000188 12 8 0 3.139951 -1.397065 -0.003298 13 1 0 4.101971 -1.396810 -0.002437 14 8 0 3.520729 0.905974 0.002709 15 1 0 3.114199 1.774367 0.006534 16 1 0 1.045230 2.208939 -0.002908 17 1 0 -1.401341 2.395492 -0.002908 18 1 0 -4.924289 -0.238027 -0.001859 19 1 0 -3.749828 -1.237021 -0.891812 20 1 0 -3.752224 -1.234704 0.893965 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3131037 0.5429135 0.4678616 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.6913459502 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.43D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000000 0.000002 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) = -522.755555455 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 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 -0.000024236 0.000026511 -0.000016226 2 8 -0.000010051 -0.000014186 0.000005983 3 6 0.000034394 -0.000012856 0.000021423 4 6 -0.000022631 -0.000001984 -0.000020945 5 6 0.000010557 0.000026582 0.000003565 6 6 -0.000007846 -0.000020116 0.000005195 7 6 -0.000022863 0.000008466 -0.000018194 8 6 0.000024879 0.000009839 0.000004746 9 1 -0.000002986 0.000003187 0.000003179 10 1 0.000001584 -0.000001620 0.000009775 11 5 -0.000008158 -0.000051597 0.000002081 12 8 0.000019014 0.000008091 0.000004772 13 1 -0.000004617 -0.000003190 0.000005363 14 8 -0.000003375 -0.000000942 -0.000013909 15 1 0.000011109 0.000012683 0.000016496 16 1 -0.000020822 -0.000000499 -0.000009715 17 1 -0.000001233 0.000004186 -0.000003348 18 1 0.000008461 -0.000000542 -0.000004666 19 1 0.000008055 0.000008110 0.000002267 20 1 0.000010766 -0.000000122 0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051597 RMS 0.000014540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053318 RMS 0.000011960 Search for a local minimum. Step number 34 out of a maximum of 97 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 27 28 29 30 31 32 33 34 DE= -3.24D-07 DEPred=-3.23D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.94D-03 DXMaxT set to 4.04D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 1 1 0 -1 0 -1 0 -1 0 -1 ITU= -1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00138 0.00639 0.01085 0.01333 0.01812 Eigenvalues --- 0.01954 0.02394 0.02701 0.02738 0.02794 Eigenvalues --- 0.02816 0.02849 0.02888 0.02910 0.03882 Eigenvalues --- 0.10230 0.10882 0.13326 0.14462 0.15756 Eigenvalues --- 0.15978 0.16070 0.16094 0.16168 0.16418 Eigenvalues --- 0.17639 0.21212 0.22070 0.22667 0.24129 Eigenvalues --- 0.24315 0.24595 0.25849 0.28289 0.30723 Eigenvalues --- 0.31955 0.32013 0.32243 0.32921 0.33264 Eigenvalues --- 0.33289 0.33584 0.41421 0.44697 0.47427 Eigenvalues --- 0.50435 0.51231 0.53600 0.56158 0.56532 Eigenvalues --- 0.58045 0.59513 0.59983 0.65277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.95386139D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62217 -0.65149 0.02732 0.01261 -0.01062 Iteration 1 RMS(Cart)= 0.00228001 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66958 0.00002 -0.00001 0.00005 0.00004 2.66962 R2 2.05368 0.00000 0.00000 -0.00001 -0.00001 2.05367 R3 2.06591 0.00000 0.00000 0.00001 0.00001 2.06591 R4 2.06592 0.00000 0.00000 0.00001 0.00001 2.06593 R5 2.56037 0.00002 -0.00001 0.00003 0.00002 2.56038 R6 2.63817 -0.00003 0.00000 -0.00003 -0.00004 2.63813 R7 2.63113 0.00000 -0.00001 0.00001 0.00000 2.63113 R8 2.60707 0.00000 -0.00001 0.00001 0.00000 2.60708 R9 2.04529 0.00000 0.00000 -0.00001 -0.00001 2.04528 R10 2.64717 -0.00001 0.00000 -0.00003 -0.00003 2.64714 R11 2.05291 -0.00001 -0.00002 -0.00001 -0.00003 2.05289 R12 2.63414 0.00001 0.00003 0.00002 0.00005 2.63419 R13 2.94839 0.00002 0.00003 0.00000 0.00003 2.94842 R14 2.62552 -0.00002 -0.00001 -0.00002 -0.00003 2.62549 R15 2.04831 0.00000 -0.00001 0.00000 -0.00001 2.04831 R16 2.04237 0.00000 0.00000 0.00001 0.00001 2.04237 R17 2.57597 0.00002 0.00006 0.00000 0.00006 2.57603 R18 2.58624 -0.00001 -0.00010 0.00007 -0.00002 2.58621 R19 1.81796 0.00000 0.00000 -0.00001 -0.00001 1.81795 R20 1.81196 -0.00002 -0.00005 0.00001 -0.00005 1.81191 A1 1.85183 0.00000 -0.00002 0.00000 -0.00001 1.85182 A2 1.93854 0.00000 -0.00002 0.00002 0.00000 1.93854 A3 1.93864 -0.00002 -0.00003 -0.00007 -0.00009 1.93855 A4 1.91113 0.00001 0.00003 0.00006 0.00009 1.91122 A5 1.91123 0.00000 0.00002 -0.00001 0.00001 1.91124 A6 1.91149 0.00000 0.00002 -0.00001 0.00001 1.91149 A7 2.05354 0.00000 0.00003 -0.00004 -0.00001 2.05353 A8 2.02110 -0.00001 -0.00004 0.00000 -0.00003 2.02106 A9 2.17088 0.00000 0.00004 -0.00004 0.00001 2.17088 A10 2.09121 0.00001 -0.00001 0.00003 0.00003 2.09124 A11 2.08988 -0.00001 0.00000 -0.00002 -0.00002 2.08986 A12 2.06720 0.00000 0.00000 0.00002 0.00002 2.06722 A13 2.12610 0.00000 0.00000 0.00000 0.00001 2.12611 A14 2.12732 0.00001 0.00004 0.00000 0.00004 2.12736 A15 2.05228 -0.00002 -0.00018 0.00005 -0.00013 2.05214 A16 2.10359 0.00001 0.00015 -0.00005 0.00010 2.10369 A17 2.04427 -0.00001 -0.00006 0.00002 -0.00004 2.04423 A18 2.14725 0.00003 0.00024 -0.00005 0.00019 2.14744 A19 2.09166 -0.00002 -0.00018 0.00003 -0.00015 2.09151 A20 2.13183 0.00000 0.00004 -0.00002 0.00002 2.13185 A21 2.07328 -0.00001 -0.00002 -0.00001 -0.00003 2.07325 A22 2.07808 0.00000 -0.00002 0.00003 0.00001 2.07809 A23 2.08186 0.00000 -0.00001 -0.00001 -0.00002 2.08184 A24 2.11406 0.00000 0.00002 -0.00003 -0.00001 2.11405 A25 2.08727 0.00001 -0.00001 0.00004 0.00003 2.08730 A26 2.06794 -0.00002 -0.00009 0.00000 -0.00010 2.06785 A27 2.16599 0.00005 0.00026 0.00000 0.00026 2.16625 A28 2.04925 -0.00003 -0.00017 0.00000 -0.00017 2.04909 A29 1.95405 0.00000 -0.00002 -0.00004 -0.00006 1.95400 A30 1.99495 0.00002 0.00026 -0.00004 0.00022 1.99517 D1 -3.14011 -0.00001 0.00020 -0.00041 -0.00021 -3.14032 D2 -1.06461 0.00000 0.00022 -0.00033 -0.00011 -1.06472 D3 1.06741 0.00000 0.00020 -0.00037 -0.00017 1.06725 D4 3.14072 0.00000 -0.00004 0.00019 0.00015 3.14086 D5 -0.00087 0.00000 -0.00011 0.00028 0.00017 -0.00070 D6 -3.14149 0.00000 0.00010 0.00000 0.00010 -3.14139 D7 -0.00007 0.00000 0.00019 0.00001 0.00020 0.00013 D8 0.00011 0.00000 0.00016 -0.00009 0.00007 0.00018 D9 3.14153 0.00000 0.00026 -0.00008 0.00017 -3.14149 D10 3.14133 0.00000 -0.00001 0.00005 0.00004 3.14137 D11 -0.00023 0.00000 -0.00015 0.00004 -0.00011 -0.00034 D12 -0.00026 0.00000 -0.00008 0.00015 0.00007 -0.00019 D13 3.14136 0.00000 -0.00022 0.00014 -0.00008 3.14128 D14 0.00009 0.00000 -0.00007 -0.00005 -0.00012 -0.00002 D15 3.14129 0.00000 0.00029 0.00002 0.00031 -3.14158 D16 -3.14132 0.00000 -0.00016 -0.00006 -0.00022 -3.14154 D17 -0.00012 0.00000 0.00019 0.00002 0.00021 0.00008 D18 -0.00013 0.00001 -0.00011 0.00012 0.00001 -0.00012 D19 3.14127 0.00001 -0.00014 0.00019 0.00005 3.14132 D20 -3.14131 0.00000 -0.00047 0.00005 -0.00042 3.14145 D21 0.00009 0.00000 -0.00050 0.00011 -0.00039 -0.00031 D22 -0.00003 0.00000 0.00019 -0.00006 0.00014 0.00010 D23 -3.14150 -0.00001 0.00011 -0.00010 0.00001 -3.14149 D24 -3.14144 0.00000 0.00022 -0.00012 0.00011 -3.14134 D25 0.00028 -0.00001 0.00014 -0.00016 -0.00002 0.00025 D26 -3.13771 0.00000 -0.00350 -0.00050 -0.00400 3.14147 D27 0.00405 -0.00001 -0.00359 -0.00060 -0.00419 -0.00014 D28 0.00368 0.00000 -0.00353 -0.00044 -0.00397 -0.00029 D29 -3.13774 -0.00001 -0.00362 -0.00053 -0.00416 3.14129 D30 0.00023 0.00000 -0.00010 -0.00008 -0.00018 0.00005 D31 -3.14139 0.00000 0.00004 -0.00007 -0.00003 -3.14142 D32 -3.14149 0.00000 -0.00002 -0.00003 -0.00005 -3.14154 D33 0.00008 0.00000 0.00012 -0.00002 0.00010 0.00017 D34 -3.14075 -0.00001 -0.00047 -0.00037 -0.00084 -3.14159 D35 0.00068 0.00000 -0.00038 -0.00028 -0.00066 0.00002 D36 0.00178 -0.00001 -0.00176 -0.00015 -0.00192 -0.00014 D37 -3.13964 -0.00001 -0.00186 -0.00025 -0.00210 3.14144 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011582 0.001800 NO RMS Displacement 0.002280 0.001200 NO Predicted change in Energy=-8.728995D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181230 0.457484 0.147444 2 8 0 0.199258 -0.556910 1.054063 3 6 0 1.363950 -0.394506 1.727011 4 6 0 1.701716 -1.419163 2.612965 5 6 0 2.870804 -1.336876 3.340822 6 6 0 3.742303 -0.246808 3.220401 7 6 0 3.379818 0.761208 2.328429 8 6 0 2.208506 0.703090 1.583485 9 1 0 1.967879 1.508037 0.903604 10 1 0 4.034719 1.617294 2.213998 11 5 0 5.070455 -0.126041 4.030197 12 8 0 5.849726 0.976161 3.840110 13 1 0 6.642733 0.954198 4.384292 14 8 0 5.510213 -1.061274 4.927373 15 1 0 4.928803 -1.817227 5.026557 16 1 0 3.099146 -2.153647 4.019703 17 1 0 1.029161 -2.261926 2.706951 18 1 0 -1.129018 0.140302 -0.279325 19 1 0 -0.313727 1.413704 0.660521 20 1 0 0.558553 0.570000 -0.649573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412700 0.000000 3 C 2.368227 1.354896 0.000000 4 C 3.625752 2.330458 1.396038 0.000000 5 C 4.767839 3.602051 2.400636 1.379606 0.000000 6 C 5.033210 4.164416 2.812222 2.430513 1.400807 7 C 4.186884 3.671158 2.400229 2.766044 2.384531 8 C 2.798816 2.430013 1.392333 2.412597 2.772784 9 H 2.508806 2.722988 2.159259 3.400185 3.853418 10 H 4.836324 4.558879 3.378979 3.849955 3.369206 11 B 6.557169 5.724647 4.372061 3.876740 2.603810 12 O 7.090644 6.483838 5.144522 4.944639 3.804393 13 H 8.047613 7.408930 6.061823 5.760564 4.534898 14 O 7.585965 6.592660 5.279999 4.470931 3.091857 15 H 7.422432 6.303786 5.061553 4.049442 2.703295 16 H 5.707299 4.444541 3.370745 2.114519 1.086341 17 H 3.925724 2.515523 2.135327 1.082318 2.156190 18 H 1.086756 2.007074 3.244425 4.337087 5.593397 19 H 1.093234 2.073969 2.687308 3.987378 4.989082 20 H 1.093241 2.073980 2.688325 3.988451 4.990584 6 7 8 9 10 6 C 0.000000 7 C 1.393953 0.000000 8 C 2.436050 1.389349 0.000000 9 H 3.405234 2.140433 1.080777 0.000000 10 H 2.138512 1.083917 2.137375 2.449673 0.000000 11 B 1.560237 2.557632 3.855466 4.698061 2.722233 12 O 2.514145 2.903762 4.292484 4.896397 2.519831 13 H 3.348066 3.861403 5.250710 5.854587 3.457111 14 O 2.588940 3.822896 5.019546 5.944763 4.088303 15 H 2.671366 4.040740 5.060313 6.068213 4.528335 16 H 2.165310 3.381651 3.858672 4.939410 4.284375 17 H 3.418402 3.848142 3.382950 4.283208 4.932010 18 H 6.010634 5.245523 3.863400 3.586194 5.921347 19 H 5.075596 4.104868 2.778217 2.296456 4.622090 20 H 5.077415 4.106652 2.779677 2.297492 4.623915 11 12 13 14 15 11 B 0.000000 12 O 1.363175 0.000000 13 H 1.940195 0.962017 0.000000 14 O 1.368566 2.334214 2.374798 0.000000 15 H 1.967971 3.171557 3.321273 0.958822 0.000000 16 H 2.827960 4.170569 4.727434 2.798283 2.115320 17 H 4.758680 5.916680 6.683495 5.143118 4.559116 18 H 7.554892 8.146857 9.100103 8.522493 8.287431 19 H 6.535668 6.949056 7.903794 7.632157 7.548862 20 H 6.537735 6.951168 7.905988 7.634286 7.550921 16 17 18 19 20 16 H 0.000000 17 H 2.453544 0.000000 18 H 6.451451 4.398441 0.000000 19 H 5.971415 4.416048 1.780327 0.000000 20 H 5.972856 4.416733 1.780343 1.785793 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.908792 -0.625231 -0.000843 2 8 0 -3.059294 0.503518 0.000110 3 6 0 -1.722231 0.284412 0.000317 4 6 0 -0.919407 1.426513 0.000350 5 6 0 0.454156 1.297521 0.000312 6 6 0 1.079709 0.044148 0.000266 7 6 0 0.253480 -1.078550 0.000404 8 6 0 -1.132131 -0.976688 0.000461 9 1 0 -1.733329 -1.874818 0.000730 10 1 0 0.709180 -2.062019 0.000467 11 5 0 2.629868 -0.132899 -0.000139 12 8 0 3.139711 -1.397140 -0.000004 13 1 0 4.101728 -1.397013 -0.000278 14 8 0 3.521087 0.905707 -0.000646 15 1 0 3.115071 1.774321 -0.000858 16 1 0 1.044931 2.209179 0.000347 17 1 0 -1.401527 2.395518 0.000337 18 1 0 -4.924290 -0.238190 -0.002189 19 1 0 -3.749785 -1.236048 -0.893469 20 1 0 -3.752058 -1.235859 0.892322 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3131229 0.5429009 0.4678522 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.6885368955 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.43D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000000 0.000005 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) = -522.755555543 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 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 -0.000001801 0.000014225 -0.000011313 2 8 -0.000010444 -0.000005061 0.000000092 3 6 0.000011629 -0.000011443 0.000014529 4 6 -0.000015178 0.000009929 -0.000013596 5 6 0.000010471 -0.000001671 0.000002055 6 6 -0.000007210 -0.000000168 0.000005919 7 6 -0.000009960 0.000001952 -0.000010707 8 6 0.000019598 0.000006532 -0.000000738 9 1 -0.000000853 0.000003055 0.000006041 10 1 0.000004436 -0.000001566 0.000004393 11 5 -0.000001230 -0.000020037 0.000003497 12 8 0.000003086 -0.000002664 0.000002296 13 1 0.000000569 -0.000004094 0.000004080 14 8 -0.000002439 0.000004600 -0.000002912 15 1 -0.000007720 -0.000009825 -0.000000290 16 1 -0.000000938 -0.000000070 0.000002899 17 1 -0.000002748 0.000002280 -0.000002578 18 1 0.000003937 0.000003583 -0.000004124 19 1 0.000002912 0.000003202 0.000000210 20 1 0.000003883 0.000007239 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020037 RMS 0.000007325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014345 RMS 0.000003911 Search for a local minimum. Step number 35 out of a maximum of 97 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 27 28 29 30 31 32 33 34 35 DE= -8.76D-08 DEPred=-8.73D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.78D-03 DXMaxT set to 4.04D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 0 1 1 0 -1 0 -1 0 -1 0 ITU= -1 -1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00144 0.00594 0.01109 0.01319 0.01721 Eigenvalues --- 0.01939 0.02412 0.02692 0.02733 0.02796 Eigenvalues --- 0.02816 0.02852 0.02867 0.02890 0.03842 Eigenvalues --- 0.10216 0.10845 0.13541 0.14631 0.15736 Eigenvalues --- 0.15978 0.16085 0.16096 0.16118 0.16516 Eigenvalues --- 0.17506 0.21443 0.22061 0.22724 0.24095 Eigenvalues --- 0.24512 0.24554 0.25823 0.28499 0.30909 Eigenvalues --- 0.31950 0.32016 0.32248 0.32907 0.33262 Eigenvalues --- 0.33292 0.33648 0.40931 0.44686 0.47552 Eigenvalues --- 0.50330 0.51176 0.53518 0.56130 0.56537 Eigenvalues --- 0.57988 0.59534 0.59976 0.65727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.56818433D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12295 -0.15748 0.05212 -0.03009 0.01250 Iteration 1 RMS(Cart)= 0.00032176 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66962 0.00001 0.00001 0.00002 0.00003 2.66964 R2 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 R3 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R4 2.06593 0.00000 0.00000 0.00000 0.00000 2.06592 R5 2.56038 0.00001 0.00002 0.00002 0.00003 2.56042 R6 2.63813 -0.00001 -0.00001 -0.00001 -0.00002 2.63811 R7 2.63113 0.00001 0.00000 0.00001 0.00001 2.63114 R8 2.60708 0.00001 0.00000 0.00001 0.00002 2.60709 R9 2.04528 0.00000 0.00000 0.00000 0.00000 2.04528 R10 2.64714 -0.00001 0.00000 0.00000 0.00000 2.64714 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.63419 0.00000 0.00000 0.00001 0.00001 2.63420 R13 2.94842 0.00000 0.00000 0.00000 0.00000 2.94842 R14 2.62549 -0.00001 0.00000 -0.00001 -0.00001 2.62548 R15 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R16 2.04237 0.00000 0.00000 -0.00001 0.00000 2.04237 R17 2.57603 0.00001 -0.00001 0.00003 0.00002 2.57605 R18 2.58621 -0.00001 0.00001 -0.00004 -0.00003 2.58618 R19 1.81795 0.00000 0.00000 0.00000 0.00000 1.81795 R20 1.81191 0.00001 0.00000 0.00001 0.00001 1.81192 A1 1.85182 0.00000 0.00000 -0.00001 -0.00001 1.85181 A2 1.93854 0.00000 0.00001 -0.00002 -0.00001 1.93852 A3 1.93855 0.00000 -0.00001 0.00001 0.00000 1.93855 A4 1.91122 0.00000 0.00002 0.00001 0.00003 1.91124 A5 1.91124 0.00000 -0.00001 0.00001 0.00000 1.91124 A6 1.91149 0.00000 0.00000 0.00000 0.00000 1.91149 A7 2.05353 0.00000 -0.00001 0.00000 -0.00001 2.05352 A8 2.02106 0.00000 0.00001 -0.00001 0.00000 2.02106 A9 2.17088 0.00000 -0.00001 0.00000 -0.00001 2.17087 A10 2.09124 0.00000 0.00000 0.00001 0.00001 2.09125 A11 2.08986 0.00000 0.00000 -0.00001 -0.00001 2.08985 A12 2.06722 0.00000 0.00000 0.00000 0.00001 2.06723 A13 2.12611 0.00000 0.00000 0.00001 0.00000 2.12611 A14 2.12736 0.00000 0.00000 0.00000 -0.00001 2.12735 A15 2.05214 0.00001 0.00001 0.00001 0.00002 2.05217 A16 2.10369 0.00000 -0.00001 -0.00001 -0.00002 2.10367 A17 2.04423 0.00000 0.00001 0.00001 0.00001 2.04424 A18 2.14744 -0.00001 0.00000 -0.00001 -0.00002 2.14742 A19 2.09151 0.00000 0.00000 0.00001 0.00000 2.09152 A20 2.13185 0.00000 -0.00001 0.00000 -0.00001 2.13184 A21 2.07325 0.00000 0.00000 -0.00001 -0.00001 2.07324 A22 2.07809 0.00000 0.00000 0.00002 0.00002 2.07811 A23 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A24 2.11405 0.00000 -0.00001 -0.00001 -0.00001 2.11403 A25 2.08730 0.00000 0.00000 0.00001 0.00001 2.08731 A26 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 A27 2.16625 0.00000 0.00000 0.00000 0.00001 2.16626 A28 2.04909 0.00000 -0.00001 0.00000 -0.00001 2.04908 A29 1.95400 0.00000 -0.00002 0.00003 0.00001 1.95401 A30 1.99517 0.00000 0.00002 -0.00001 0.00001 1.99517 D1 -3.14032 0.00000 -0.00010 -0.00034 -0.00045 -3.14076 D2 -1.06472 0.00000 -0.00008 -0.00035 -0.00043 -1.06515 D3 1.06725 0.00000 -0.00009 -0.00035 -0.00044 1.06680 D4 3.14086 0.00000 0.00016 0.00012 0.00028 3.14114 D5 -0.00070 0.00000 0.00017 0.00008 0.00024 -0.00046 D6 -3.14139 0.00000 -0.00003 -0.00008 -0.00012 -3.14150 D7 0.00013 0.00000 -0.00004 -0.00006 -0.00009 0.00004 D8 0.00018 0.00000 -0.00004 -0.00004 -0.00008 0.00010 D9 -3.14149 0.00000 -0.00005 -0.00001 -0.00006 -3.14155 D10 3.14137 0.00000 0.00003 0.00009 0.00012 3.14149 D11 -0.00034 0.00000 0.00003 0.00012 0.00015 -0.00019 D12 -0.00019 0.00000 0.00004 0.00004 0.00008 -0.00011 D13 3.14128 0.00000 0.00004 0.00007 0.00011 3.14139 D14 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D15 -3.14158 0.00000 -0.00004 0.00002 -0.00002 3.14158 D16 -3.14154 0.00000 0.00001 -0.00002 -0.00001 -3.14155 D17 0.00008 0.00000 -0.00003 -0.00001 -0.00004 0.00004 D18 -0.00012 0.00000 0.00004 0.00001 0.00005 -0.00006 D19 3.14132 0.00000 0.00007 0.00009 0.00016 3.14148 D20 3.14145 0.00000 0.00008 0.00001 0.00009 3.14153 D21 -0.00031 0.00000 0.00011 0.00008 0.00020 -0.00011 D22 0.00010 0.00000 -0.00005 -0.00001 -0.00005 0.00005 D23 -3.14149 0.00000 -0.00006 0.00000 -0.00006 -3.14155 D24 -3.14134 0.00000 -0.00008 -0.00008 -0.00016 -3.14150 D25 0.00025 0.00000 -0.00009 -0.00008 -0.00017 0.00009 D26 3.14147 0.00000 0.00028 -0.00008 0.00019 -3.14152 D27 -0.00014 0.00000 0.00028 -0.00008 0.00020 0.00006 D28 -0.00029 0.00000 0.00031 0.00000 0.00031 0.00002 D29 3.14129 0.00000 0.00031 0.00000 0.00032 -3.14158 D30 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00004 D31 -3.14142 0.00000 0.00001 -0.00005 -0.00004 -3.14147 D32 -3.14154 0.00000 0.00002 -0.00002 0.00000 -3.14155 D33 0.00017 0.00000 0.00002 -0.00005 -0.00004 0.00014 D34 -3.14159 0.00000 -0.00002 0.00008 0.00006 -3.14153 D35 0.00002 0.00000 -0.00003 0.00008 0.00005 0.00007 D36 -0.00014 0.00000 0.00010 0.00001 0.00012 -0.00002 D37 3.14144 0.00000 0.00011 0.00002 0.00013 3.14156 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-5.205453D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4127 -DE/DX = 0.0 ! ! R2 R(1,18) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3549 -DE/DX = 0.0 ! ! R6 R(3,4) 1.396 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3923 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3796 -DE/DX = 0.0 ! ! R9 R(4,17) 1.0823 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4008 -DE/DX = 0.0 ! ! R11 R(5,16) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,7) 1.394 -DE/DX = 0.0 ! ! R13 R(6,11) 1.5602 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3632 -DE/DX = 0.0 ! ! R18 R(11,14) 1.3686 -DE/DX = 0.0 ! ! R19 R(12,13) 0.962 -DE/DX = 0.0 ! ! R20 R(14,15) 0.9588 -DE/DX = 0.0 ! ! A1 A(2,1,18) 106.1016 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.0701 -DE/DX = 0.0 ! ! A3 A(2,1,20) 111.0707 -DE/DX = 0.0 ! ! A4 A(18,1,19) 109.5047 -DE/DX = 0.0 ! ! A5 A(18,1,20) 109.5057 -DE/DX = 0.0 ! ! A6 A(19,1,20) 109.5206 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6588 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.7984 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.3825 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8191 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7399 -DE/DX = 0.0 ! ! A12 A(3,4,17) 118.443 -DE/DX = 0.0 ! ! A13 A(5,4,17) 121.8171 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.8885 -DE/DX = 0.0 ! ! A15 A(4,5,16) 117.5792 -DE/DX = 0.0 ! ! A16 A(6,5,16) 120.5323 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.1259 -DE/DX = 0.0 ! ! A18 A(5,6,11) 123.0392 -DE/DX = 0.0 ! ! A19 A(7,6,11) 119.8349 -DE/DX = 0.0 ! ! A20 A(6,7,8) 122.146 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.7883 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.0656 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.2806 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.126 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5934 -DE/DX = 0.0 ! ! A26 A(6,11,12) 118.4789 -DE/DX = 0.0 ! ! A27 A(6,11,14) 124.117 -DE/DX = 0.0 ! ! A28 A(12,11,14) 117.4042 -DE/DX = 0.0 ! ! A29 A(11,12,13) 111.9557 -DE/DX = 0.0 ! ! A30 A(11,14,15) 114.3146 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.927 -DE/DX = 0.0 ! ! D2 D(19,1,2,3) -61.0042 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 61.1487 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.9583 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -0.0401 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.9883 -DE/DX = 0.0 ! ! D7 D(2,3,4,17) 0.0076 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0102 -DE/DX = 0.0 ! ! D9 D(8,3,4,17) -179.994 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 179.9874 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) -0.0197 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0109 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.982 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0013 -DE/DX = 0.0 ! ! D15 D(3,4,5,16) 180.0004 -DE/DX = 0.0 ! ! D16 D(17,4,5,6) -179.997 -DE/DX = 0.0 ! ! D17 D(17,4,5,16) 0.0047 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0066 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.9842 -DE/DX = 0.0 ! ! D20 D(16,5,6,7) 179.9916 -DE/DX = 0.0 ! ! D21 D(16,5,6,11) -0.0176 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0058 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.9943 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.9853 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0145 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -180.007 -DE/DX = 0.0 ! ! D27 D(5,6,11,14) -0.0081 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) -0.0165 -DE/DX = 0.0 ! ! D29 D(7,6,11,14) -180.0176 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0028 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -179.9902 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) -179.997 -DE/DX = 0.0 ! ! D33 D(10,7,8,9) 0.01 -DE/DX = 0.0 ! ! D34 D(6,11,12,13) -179.9999 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 0.0012 -DE/DX = 0.0 ! ! D36 D(6,11,14,15) -0.0079 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) 179.991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181230 0.457484 0.147444 2 8 0 0.199258 -0.556910 1.054063 3 6 0 1.363950 -0.394506 1.727011 4 6 0 1.701716 -1.419163 2.612965 5 6 0 2.870804 -1.336876 3.340822 6 6 0 3.742303 -0.246808 3.220401 7 6 0 3.379818 0.761208 2.328429 8 6 0 2.208506 0.703090 1.583485 9 1 0 1.967879 1.508037 0.903604 10 1 0 4.034719 1.617294 2.213998 11 5 0 5.070455 -0.126041 4.030197 12 8 0 5.849726 0.976161 3.840110 13 1 0 6.642733 0.954198 4.384292 14 8 0 5.510213 -1.061274 4.927373 15 1 0 4.928803 -1.817227 5.026557 16 1 0 3.099146 -2.153647 4.019703 17 1 0 1.029161 -2.261926 2.706951 18 1 0 -1.129018 0.140302 -0.279325 19 1 0 -0.313727 1.413704 0.660521 20 1 0 0.558553 0.570000 -0.649573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412700 0.000000 3 C 2.368227 1.354896 0.000000 4 C 3.625752 2.330458 1.396038 0.000000 5 C 4.767839 3.602051 2.400636 1.379606 0.000000 6 C 5.033210 4.164416 2.812222 2.430513 1.400807 7 C 4.186884 3.671158 2.400229 2.766044 2.384531 8 C 2.798816 2.430013 1.392333 2.412597 2.772784 9 H 2.508806 2.722988 2.159259 3.400185 3.853418 10 H 4.836324 4.558879 3.378979 3.849955 3.369206 11 B 6.557169 5.724647 4.372061 3.876740 2.603810 12 O 7.090644 6.483838 5.144522 4.944639 3.804393 13 H 8.047613 7.408930 6.061823 5.760564 4.534898 14 O 7.585965 6.592660 5.279999 4.470931 3.091857 15 H 7.422432 6.303786 5.061553 4.049442 2.703295 16 H 5.707299 4.444541 3.370745 2.114519 1.086341 17 H 3.925724 2.515523 2.135327 1.082318 2.156190 18 H 1.086756 2.007074 3.244425 4.337087 5.593397 19 H 1.093234 2.073969 2.687308 3.987378 4.989082 20 H 1.093241 2.073980 2.688325 3.988451 4.990584 6 7 8 9 10 6 C 0.000000 7 C 1.393953 0.000000 8 C 2.436050 1.389349 0.000000 9 H 3.405234 2.140433 1.080777 0.000000 10 H 2.138512 1.083917 2.137375 2.449673 0.000000 11 B 1.560237 2.557632 3.855466 4.698061 2.722233 12 O 2.514145 2.903762 4.292484 4.896397 2.519831 13 H 3.348066 3.861403 5.250710 5.854587 3.457111 14 O 2.588940 3.822896 5.019546 5.944763 4.088303 15 H 2.671366 4.040740 5.060313 6.068213 4.528335 16 H 2.165310 3.381651 3.858672 4.939410 4.284375 17 H 3.418402 3.848142 3.382950 4.283208 4.932010 18 H 6.010634 5.245523 3.863400 3.586194 5.921347 19 H 5.075596 4.104868 2.778217 2.296456 4.622090 20 H 5.077415 4.106652 2.779677 2.297492 4.623915 11 12 13 14 15 11 B 0.000000 12 O 1.363175 0.000000 13 H 1.940195 0.962017 0.000000 14 O 1.368566 2.334214 2.374798 0.000000 15 H 1.967971 3.171557 3.321273 0.958822 0.000000 16 H 2.827960 4.170569 4.727434 2.798283 2.115320 17 H 4.758680 5.916680 6.683495 5.143118 4.559116 18 H 7.554892 8.146857 9.100103 8.522493 8.287431 19 H 6.535668 6.949056 7.903794 7.632157 7.548862 20 H 6.537735 6.951168 7.905988 7.634286 7.550921 16 17 18 19 20 16 H 0.000000 17 H 2.453544 0.000000 18 H 6.451451 4.398441 0.000000 19 H 5.971415 4.416048 1.780327 0.000000 20 H 5.972856 4.416733 1.780343 1.785793 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.908792 -0.625231 -0.000843 2 8 0 -3.059294 0.503518 0.000110 3 6 0 -1.722231 0.284412 0.000317 4 6 0 -0.919407 1.426513 0.000350 5 6 0 0.454156 1.297521 0.000312 6 6 0 1.079709 0.044148 0.000266 7 6 0 0.253480 -1.078550 0.000404 8 6 0 -1.132131 -0.976688 0.000461 9 1 0 -1.733329 -1.874818 0.000730 10 1 0 0.709180 -2.062019 0.000467 11 5 0 2.629868 -0.132899 -0.000139 12 8 0 3.139711 -1.397140 -0.000004 13 1 0 4.101728 -1.397013 -0.000278 14 8 0 3.521087 0.905707 -0.000646 15 1 0 3.115071 1.774321 -0.000858 16 1 0 1.044931 2.209179 0.000347 17 1 0 -1.401527 2.395518 0.000337 18 1 0 -4.924290 -0.238190 -0.002189 19 1 0 -3.749785 -1.236048 -0.893469 20 1 0 -3.752058 -1.235859 0.892322 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3131229 0.5429009 0.4678522 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.66161 -19.63400 -19.62649 -10.61003 -10.59494 Alpha occ. eigenvalues -- -10.55111 -10.54513 -10.54215 -10.54021 -10.52046 Alpha occ. eigenvalues -- -7.07582 -1.20252 -1.16384 -1.12680 -0.96240 Alpha occ. eigenvalues -- -0.86058 -0.84944 -0.79426 -0.70048 -0.68452 Alpha occ. eigenvalues -- -0.64817 -0.63049 -0.61198 -0.56495 -0.55798 Alpha occ. eigenvalues -- -0.54831 -0.52136 -0.49693 -0.48906 -0.47683 Alpha occ. eigenvalues -- -0.47069 -0.45321 -0.45233 -0.43407 -0.40169 Alpha occ. eigenvalues -- -0.39545 -0.39351 -0.38950 -0.31378 -0.28222 Alpha virt. eigenvalues -- -0.00142 0.00816 0.01213 0.01586 0.01740 Alpha virt. eigenvalues -- 0.03161 0.03256 0.03405 0.04542 0.05036 Alpha virt. eigenvalues -- 0.05892 0.06581 0.07823 0.09431 0.10028 Alpha virt. eigenvalues -- 0.10135 0.10614 0.12424 0.12825 0.13179 Alpha virt. eigenvalues -- 0.13705 0.14129 0.15017 0.15404 0.15733 Alpha virt. eigenvalues -- 0.16111 0.17164 0.17981 0.18469 0.18569 Alpha virt. eigenvalues -- 0.19042 0.19572 0.21370 0.21814 0.22054 Alpha virt. eigenvalues -- 0.22451 0.22557 0.23358 0.24273 0.24456 Alpha virt. eigenvalues -- 0.24514 0.25046 0.25212 0.26054 0.26125 Alpha virt. eigenvalues -- 0.27454 0.27777 0.27967 0.28900 0.29626 Alpha virt. eigenvalues -- 0.31143 0.31826 0.32259 0.32672 0.34506 Alpha virt. eigenvalues -- 0.35176 0.36145 0.37547 0.38744 0.39821 Alpha virt. eigenvalues -- 0.41005 0.42508 0.44601 0.45297 0.45743 Alpha virt. eigenvalues -- 0.48403 0.48533 0.49245 0.50561 0.52233 Alpha virt. eigenvalues -- 0.52843 0.52939 0.53697 0.55077 0.56326 Alpha virt. eigenvalues -- 0.57322 0.57628 0.57828 0.57847 0.60312 Alpha virt. eigenvalues -- 0.60430 0.61559 0.63342 0.63601 0.63861 Alpha virt. eigenvalues -- 0.64902 0.65106 0.66702 0.67979 0.69192 Alpha virt. eigenvalues -- 0.69698 0.70019 0.71223 0.72432 0.73763 Alpha virt. eigenvalues -- 0.73938 0.75489 0.77628 0.78442 0.79495 Alpha virt. eigenvalues -- 0.79984 0.81401 0.82757 0.83559 0.85713 Alpha virt. eigenvalues -- 0.86737 0.87195 0.87682 0.90002 0.90819 Alpha virt. eigenvalues -- 0.91683 0.93323 0.94359 0.95129 0.95726 Alpha virt. eigenvalues -- 0.95765 0.98803 0.99950 1.02378 1.04788 Alpha virt. eigenvalues -- 1.07570 1.08601 1.09692 1.11136 1.13089 Alpha virt. eigenvalues -- 1.13713 1.15932 1.17753 1.17797 1.20407 Alpha virt. eigenvalues -- 1.21042 1.22491 1.23430 1.24901 1.27189 Alpha virt. eigenvalues -- 1.27441 1.27527 1.28659 1.32127 1.32615 Alpha virt. eigenvalues -- 1.35410 1.36883 1.39597 1.39732 1.41063 Alpha virt. eigenvalues -- 1.42001 1.44786 1.46752 1.46960 1.48575 Alpha virt. eigenvalues -- 1.49661 1.55649 1.55999 1.59631 1.61974 Alpha virt. eigenvalues -- 1.63694 1.65139 1.68177 1.69196 1.70106 Alpha virt. eigenvalues -- 1.72442 1.73195 1.74583 1.74873 1.76928 Alpha virt. eigenvalues -- 1.78693 1.81132 1.81658 1.83602 1.87557 Alpha virt. eigenvalues -- 1.88808 1.89525 1.90050 1.97548 1.98958 Alpha virt. eigenvalues -- 2.00792 2.03702 2.05259 2.08392 2.08802 Alpha virt. eigenvalues -- 2.09253 2.11353 2.15788 2.20146 2.20459 Alpha virt. eigenvalues -- 2.23626 2.24612 2.28807 2.31470 2.36037 Alpha virt. eigenvalues -- 2.40480 2.41060 2.41332 2.43276 2.44246 Alpha virt. eigenvalues -- 2.46920 2.48488 2.52308 2.55651 2.59002 Alpha virt. eigenvalues -- 2.63468 2.65551 2.65983 2.66331 2.68337 Alpha virt. eigenvalues -- 2.69960 2.72106 2.78113 2.78916 2.79523 Alpha virt. eigenvalues -- 2.81435 2.85195 2.85377 2.86924 2.91475 Alpha virt. eigenvalues -- 2.93272 2.95201 2.97508 2.98596 2.99586 Alpha virt. eigenvalues -- 3.02766 3.05839 3.10606 3.12402 3.12969 Alpha virt. eigenvalues -- 3.15632 3.17943 3.18196 3.18910 3.22789 Alpha virt. eigenvalues -- 3.24135 3.28246 3.30305 3.32517 3.32941 Alpha virt. eigenvalues -- 3.36221 3.37241 3.39382 3.40922 3.42262 Alpha virt. eigenvalues -- 3.46087 3.46107 3.49423 3.54230 3.56761 Alpha virt. eigenvalues -- 3.59474 3.60114 3.61564 3.62416 3.63190 Alpha virt. eigenvalues -- 3.64100 3.65285 3.67941 3.69949 3.77074 Alpha virt. eigenvalues -- 3.78885 3.82724 3.84231 3.88695 3.91967 Alpha virt. eigenvalues -- 3.92258 3.95639 3.98658 4.00230 4.03379 Alpha virt. eigenvalues -- 4.10705 4.13609 4.19182 4.20505 4.27937 Alpha virt. eigenvalues -- 4.40860 4.55034 4.61006 4.82007 4.85305 Alpha virt. eigenvalues -- 5.10857 5.13471 5.15834 5.28000 5.49246 Alpha virt. eigenvalues -- 5.56037 5.61603 5.87485 5.99490 6.00519 Alpha virt. eigenvalues -- 6.79235 6.83413 6.98311 6.98630 6.99618 Alpha virt. eigenvalues -- 6.99874 7.03092 7.03168 7.07843 7.21639 Alpha virt. eigenvalues -- 7.30730 7.34719 7.40396 7.42064 7.49259 Alpha virt. eigenvalues -- 15.16197 23.81998 24.07920 24.10744 24.13590 Alpha virt. eigenvalues -- 24.20153 24.21024 24.25205 50.08736 50.15278 Alpha virt. eigenvalues -- 50.16117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077714 0.145292 -0.007227 0.063932 0.048721 -0.034079 2 O 0.145292 8.383448 0.434648 -0.717689 0.040396 -0.041650 3 C -0.007227 0.434648 6.977351 -0.175760 0.142643 -1.491358 4 C 0.063932 -0.717689 -0.175760 11.175329 -1.170196 0.027293 5 C 0.048721 0.040396 0.142643 -1.170196 9.991913 -0.203992 6 C -0.034079 -0.041650 -1.491358 0.027293 -0.203992 9.091362 7 C -0.200185 0.070787 -0.582099 -1.758651 -2.547024 0.069722 8 C -0.070188 0.110726 0.668372 -1.514078 -0.485162 -1.530342 9 H 0.000782 -0.005742 -0.070609 -0.011562 -0.004304 0.013200 10 H 0.001008 -0.000314 -0.002413 -0.025467 0.047531 -0.011763 11 B -0.000683 -0.000655 0.024523 -0.081317 0.098442 0.230817 12 O -0.000242 -0.000024 -0.012805 0.015299 -0.062413 0.176562 13 H -0.000015 0.000001 -0.000790 0.003278 0.038709 0.036899 14 O 0.000092 0.000027 -0.002841 0.031943 -0.309059 0.107305 15 H -0.000025 -0.000004 0.001721 0.070814 0.074090 -0.064383 16 H 0.000273 -0.000534 0.003791 -0.054304 0.369029 -0.029694 17 H 0.000899 0.006189 0.051770 0.323254 -0.041772 -0.013995 18 H 0.411378 -0.058417 0.011865 -0.005047 -0.001646 0.000175 19 H 0.418706 -0.035459 -0.019675 0.003403 -0.000732 -0.000599 20 H 0.418719 -0.035512 -0.020037 0.003162 -0.000718 -0.000564 7 8 9 10 11 12 1 C -0.200185 -0.070188 0.000782 0.001008 -0.000683 -0.000242 2 O 0.070787 0.110726 -0.005742 -0.000314 -0.000655 -0.000024 3 C -0.582099 0.668372 -0.070609 -0.002413 0.024523 -0.012805 4 C -1.758651 -1.514078 -0.011562 -0.025467 -0.081317 0.015299 5 C -2.547024 -0.485162 -0.004304 0.047531 0.098442 -0.062413 6 C 0.069722 -1.530342 0.013200 -0.011763 0.230817 0.176562 7 C 16.283325 -5.288742 0.013175 0.333775 0.134394 -0.095870 8 C -5.288742 13.329209 0.407740 -0.001379 -0.092630 0.082010 9 H 0.013175 0.407740 0.539110 -0.004066 0.000817 0.000127 10 H 0.333775 -0.001379 -0.004066 0.517406 -0.001761 -0.001905 11 B 0.134394 -0.092630 0.000817 -0.001761 3.353967 0.244996 12 O -0.095870 0.082010 0.000127 -0.001905 0.244996 8.014000 13 H -0.055179 -0.040576 0.000000 -0.000616 0.015708 0.233700 14 O 0.093142 0.112444 -0.000006 0.001345 0.213092 -0.007918 15 H -0.052836 -0.019701 0.000003 -0.000063 -0.003331 0.007045 16 H 0.031831 -0.009427 0.000114 -0.000291 0.009678 0.000584 17 H -0.026380 0.055173 -0.000264 0.000081 0.000403 -0.000029 18 H 0.007381 0.010156 0.000446 -0.000001 -0.000008 0.000000 19 H 0.003212 0.008254 -0.002127 0.000046 -0.000009 -0.000002 20 H 0.003687 0.008371 -0.002114 0.000046 -0.000009 -0.000002 13 14 15 16 17 18 1 C -0.000015 0.000092 -0.000025 0.000273 0.000899 0.411378 2 O 0.000001 0.000027 -0.000004 -0.000534 0.006189 -0.058417 3 C -0.000790 -0.002841 0.001721 0.003791 0.051770 0.011865 4 C 0.003278 0.031943 0.070814 -0.054304 0.323254 -0.005047 5 C 0.038709 -0.309059 0.074090 0.369029 -0.041772 -0.001646 6 C 0.036899 0.107305 -0.064383 -0.029694 -0.013995 0.000175 7 C -0.055179 0.093142 -0.052836 0.031831 -0.026380 0.007381 8 C -0.040576 0.112444 -0.019701 -0.009427 0.055173 0.010156 9 H 0.000000 -0.000006 0.000003 0.000114 -0.000264 0.000446 10 H -0.000616 0.001345 -0.000063 -0.000291 0.000081 -0.000001 11 B 0.015708 0.213092 -0.003331 0.009678 0.000403 -0.000008 12 O 0.233700 -0.007918 0.007045 0.000584 -0.000029 0.000000 13 H 0.467609 -0.016687 0.002144 -0.000092 -0.000001 0.000000 14 O -0.016687 8.091715 0.282728 -0.008200 0.000111 0.000000 15 H 0.002144 0.282728 0.423751 0.010105 -0.000016 0.000000 16 H -0.000092 -0.008200 0.010105 0.592392 -0.004975 0.000000 17 H -0.000001 0.000111 -0.000016 -0.004975 0.520055 -0.000044 18 H 0.000000 0.000000 0.000000 0.000000 -0.000044 0.504024 19 H 0.000000 0.000000 0.000000 -0.000001 0.000089 -0.023651 20 H 0.000000 0.000000 0.000000 -0.000001 0.000089 -0.023665 19 20 1 C 0.418706 0.418719 2 O -0.035459 -0.035512 3 C -0.019675 -0.020037 4 C 0.003403 0.003162 5 C -0.000732 -0.000718 6 C -0.000599 -0.000564 7 C 0.003212 0.003687 8 C 0.008254 0.008371 9 H -0.002127 -0.002114 10 H 0.000046 0.000046 11 B -0.000009 -0.000009 12 O -0.000002 -0.000002 13 H 0.000000 0.000000 14 O 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000001 -0.000001 17 H 0.000089 0.000089 18 H -0.023651 -0.023665 19 H 0.534151 -0.047005 20 H -0.047005 0.534106 Mulliken charges: 1 1 C -0.274872 2 O -0.295516 3 C 0.068929 4 C -0.203635 5 C -0.024456 6 C -0.330915 7 C -0.437465 8 C 0.259772 9 H 0.125281 10 H 0.148804 11 B 0.853567 12 O -0.593113 13 H 0.315906 14 O -0.589234 15 H 0.267959 16 H 0.089724 17 H 0.129363 18 H 0.167053 19 H 0.161399 20 H 0.161448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215027 2 O -0.295516 3 C 0.068929 4 C -0.074272 5 C 0.065269 6 C -0.330915 7 C -0.288661 8 C 0.385053 11 B 0.853567 12 O -0.277206 14 O -0.321275 Electronic spatial extent (au): = 2257.5483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2689 Y= 0.0542 Z= -0.0015 Tot= 1.2701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8317 YY= -58.8246 ZZ= -67.8898 XY= 5.9850 XZ= 0.0029 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0170 YY= 2.0241 ZZ= -7.0410 XY= 5.9850 XZ= 0.0029 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.3502 YYY= 14.0071 ZZZ= -0.0071 XYY= 7.8079 XXY= -27.7200 XXZ= -0.0249 XZZ= 1.9899 YZZ= -1.3449 YYZ= -0.0031 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2051.7623 YYYY= -433.8939 ZZZZ= -80.7126 XXXY= -48.2469 XXXZ= 0.0862 YYYX= 26.7976 YYYZ= -0.0116 ZZZX= -0.0090 ZZZY= -0.0017 XXYY= -430.6758 XXZZ= -409.2956 YYZZ= -99.8214 XXYZ= -0.0012 YYXZ= -0.0221 ZZXY= 0.1654 N-N= 5.646885368955D+02 E-N=-2.351931998448D+03 KE= 5.209211811047D+02 B after Tr= -0.177966 0.419454 0.245036 Rot= 0.998909 0.019408 -0.017091 0.038886 Ang= 5.35 deg. Final structure in terms of initial Z-matrix: C O,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,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 B,6,B10,5,A9,4,D8,0 O,11,B11,6,A10,5,D9,0 H,12,B12,11,A11,6,D10,0 O,11,B13,6,A12,5,D11,0 H,14,B14,11,A13,6,D12,0 H,5,B15,4,A14,3,D13,0 H,4,B16,3,A15,8,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.41270025 B2=1.35489586 B3=1.39603779 B4=1.37960634 B5=1.40080678 B6=1.39395343 B7=1.38934945 B8=1.08077661 B9=1.08391654 B10=1.56023742 B11=1.36317516 B12=0.96201673 B13=1.36856575 B14=0.95882174 B15=1.08634066 B16=1.08231775 B17=1.08675646 B18=1.0932344 B19=1.0932406 A1=117.65876884 A2=115.79839007 A3=119.73987727 A4=121.88848045 A5=117.12591712 A6=122.14602219 A7=119.59342123 A8=118.78834913 A9=123.0392032 A10=118.4788609 A11=111.95567288 A12=124.11696433 A13=114.3146234 A14=117.57923707 A15=118.44298909 A16=106.10160521 A17=111.07014263 A18=111.07065737 D1=179.95825449 D2=-179.98827645 D3=-0.00128431 D4=-0.00659795 D5=0.00581519 D6=-179.99015528 D7=-179.99434099 D8=179.98420312 D9=179.99297575 D10=-179.99985554 D11=-0.00813307 D12=-0.00787923 D13=-179.99955856 D14=-179.99396228 D15=-179.92697719 D16=-61.0041794 D17=61.1487405 1\1\GINC-COMPUTE-0-2\FOpt\RM062X\6-311+G(2d,p)\C7H9B1O3\ZDANOVSKAIA\18 -May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\14. (4 -methoxyphenyl)-boronic acid\\0,1\C,-0.11320359,0.3308491935,0.0578345 489\O,0.2672838939,-0.6835444356,0.9644529029\C,1.4319761051,-0.521140 3049,1.637401453\C,1.7697417638,-1.5457974496,2.5233549605\C,2.9388297 897,-1.4635101768,3.25121185\C,3.8103295302,-0.373442834,3.1307916569\ C,3.4478436848,0.6345729766,2.2388195157\C,2.2765316633,0.5764559265,1 .4938749163\H,2.0359046188,1.3814026387,0.8139944186\H,4.1027450563,1. 4906597965,2.1243878539\B,5.1384813489,-0.25267604,3.9405872747\O,5.91 77522226,0.8495265498,3.7505007501\H,6.7107591282,0.827562969,4.294682 5508\O,5.5782386109,-1.1879087378,4.8377637177\H,4.9968294814,-1.94386 18313,4.9369477273\H,3.1671719087,-2.2802816353,3.9300934947\H,1.09718 73677,-2.3885600919,2.6173413052\H,-1.0609923352,0.0136677102,-0.36893 47214\H,-0.2457008407,1.2870698377,0.5709115488\H,0.6265790852,0.44336 59518,-0.7391827489\\Version=EM64L-G09RevD.01\State=1-A\HF=-522.755555 5\RMSD=6.135e-09\RMSF=7.325e-06\Dipole=-0.4179603,-0.0070999,-0.273757 8\Quadrupole=-0.6784943,0.180862,0.4976323,-1.6877495,4.1284006,-4.618 2335\PG=C01 [X(C7H9B1O3)]\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 9 hours 53 minutes 16.1 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 21:52:32 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.chk" ---------------------------------- 14. (4-methoxyphenyl)-boronic acid ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1812296741,0.4574837404,0.1474442866 O,0,0.1992578098,-0.5569098887,1.0540626406 C,0,1.363950021,-0.394505758,1.7270111907 C,0,1.7017156797,-1.4191629026,2.6129646982 C,0,2.8708037056,-1.3368756299,3.3408215877 C,0,3.7423034461,-0.2468082871,3.2204013946 C,0,3.3798176006,0.7612075235,2.3284292533 C,0,2.2085055791,0.7030904734,1.583484654 H,0,1.9678785347,1.5080371856,0.9036041563 H,0,4.0347189722,1.6172943434,2.2139975916 B,0,5.0704552648,-0.1260414931,4.0301970123 O,0,5.8497261384,0.9761610967,3.8401104878 H,0,6.6427330441,0.9541975159,4.3842922885 O,0,5.5102125267,-1.0612741909,4.9273734554 H,0,4.9288033973,-1.8172272844,5.026557465 H,0,3.0991458245,-2.1536470884,4.0197032324 H,0,1.0291612836,-2.261925545,2.7069510429 H,0,-1.1290184193,0.1403022571,-0.2793249837 H,0,-0.3137269249,1.4137043846,0.6605212865 H,0,0.5585530011,0.5700004987,-0.6495730112 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4127 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3549 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.396 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3923 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3796 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.0823 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4008 calculate D2E/DX2 analytically ! ! R11 R(5,16) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.394 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.5602 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3632 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.3686 calculate D2E/DX2 analytically ! ! R19 R(12,13) 0.962 calculate D2E/DX2 analytically ! ! R20 R(14,15) 0.9588 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 106.1016 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.0701 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 111.0707 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 109.5047 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 109.5057 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 109.5206 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.6588 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.7984 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.3825 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.8191 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.7399 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 118.443 calculate D2E/DX2 analytically ! ! A13 A(5,4,17) 121.8171 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.8885 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 117.5792 calculate D2E/DX2 analytically ! ! A16 A(6,5,16) 120.5323 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.1259 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 123.0392 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 119.8349 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 122.146 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 118.7883 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.0656 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.2806 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.126 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.5934 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 118.4789 calculate D2E/DX2 analytically ! ! A27 A(6,11,14) 124.117 calculate D2E/DX2 analytically ! ! A28 A(12,11,14) 117.4042 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 111.9557 calculate D2E/DX2 analytically ! ! A30 A(11,14,15) 114.3146 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -179.927 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,3) -61.0042 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 61.1487 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 179.9583 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -0.0401 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.9883 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,17) 0.0076 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0102 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,17) -179.994 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 179.9874 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) -0.0197 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.0109 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.982 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.0013 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,16) -179.9996 calculate D2E/DX2 analytically ! ! D16 D(17,4,5,6) -179.997 calculate D2E/DX2 analytically ! ! D17 D(17,4,5,16) 0.0047 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.0066 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 179.9842 calculate D2E/DX2 analytically ! ! D20 D(16,5,6,7) 179.9916 calculate D2E/DX2 analytically ! ! D21 D(16,5,6,11) -0.0176 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0058 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -179.9943 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -179.9853 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0145 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 179.993 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,14) -0.0081 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) -0.0165 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,14) 179.9824 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0028 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -179.9902 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) -179.997 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,9) 0.01 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,13) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 0.0012 calculate D2E/DX2 analytically ! ! D36 D(6,11,14,15) -0.0079 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) 179.991 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 -0.181230 0.457484 0.147444 2 8 0 0.199258 -0.556910 1.054063 3 6 0 1.363950 -0.394506 1.727011 4 6 0 1.701716 -1.419163 2.612965 5 6 0 2.870804 -1.336876 3.340822 6 6 0 3.742303 -0.246808 3.220401 7 6 0 3.379818 0.761208 2.328429 8 6 0 2.208506 0.703090 1.583485 9 1 0 1.967879 1.508037 0.903604 10 1 0 4.034719 1.617294 2.213998 11 5 0 5.070455 -0.126041 4.030197 12 8 0 5.849726 0.976161 3.840110 13 1 0 6.642733 0.954198 4.384292 14 8 0 5.510213 -1.061274 4.927373 15 1 0 4.928803 -1.817227 5.026557 16 1 0 3.099146 -2.153647 4.019703 17 1 0 1.029161 -2.261926 2.706951 18 1 0 -1.129018 0.140302 -0.279325 19 1 0 -0.313727 1.413704 0.660521 20 1 0 0.558553 0.570000 -0.649573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412700 0.000000 3 C 2.368227 1.354896 0.000000 4 C 3.625752 2.330458 1.396038 0.000000 5 C 4.767839 3.602051 2.400636 1.379606 0.000000 6 C 5.033210 4.164416 2.812222 2.430513 1.400807 7 C 4.186884 3.671158 2.400229 2.766044 2.384531 8 C 2.798816 2.430013 1.392333 2.412597 2.772784 9 H 2.508806 2.722988 2.159259 3.400185 3.853418 10 H 4.836324 4.558879 3.378979 3.849955 3.369206 11 B 6.557169 5.724647 4.372061 3.876740 2.603810 12 O 7.090644 6.483838 5.144522 4.944639 3.804393 13 H 8.047613 7.408930 6.061823 5.760564 4.534898 14 O 7.585965 6.592660 5.279999 4.470931 3.091857 15 H 7.422432 6.303786 5.061553 4.049442 2.703295 16 H 5.707299 4.444541 3.370745 2.114519 1.086341 17 H 3.925724 2.515523 2.135327 1.082318 2.156190 18 H 1.086756 2.007074 3.244425 4.337087 5.593397 19 H 1.093234 2.073969 2.687308 3.987378 4.989082 20 H 1.093241 2.073980 2.688325 3.988451 4.990584 6 7 8 9 10 6 C 0.000000 7 C 1.393953 0.000000 8 C 2.436050 1.389349 0.000000 9 H 3.405234 2.140433 1.080777 0.000000 10 H 2.138512 1.083917 2.137375 2.449673 0.000000 11 B 1.560237 2.557632 3.855466 4.698061 2.722233 12 O 2.514145 2.903762 4.292484 4.896397 2.519831 13 H 3.348066 3.861403 5.250710 5.854587 3.457111 14 O 2.588940 3.822896 5.019546 5.944763 4.088303 15 H 2.671366 4.040740 5.060313 6.068213 4.528335 16 H 2.165310 3.381651 3.858672 4.939410 4.284375 17 H 3.418402 3.848142 3.382950 4.283208 4.932010 18 H 6.010634 5.245523 3.863400 3.586194 5.921347 19 H 5.075596 4.104868 2.778217 2.296456 4.622090 20 H 5.077415 4.106652 2.779677 2.297492 4.623915 11 12 13 14 15 11 B 0.000000 12 O 1.363175 0.000000 13 H 1.940195 0.962017 0.000000 14 O 1.368566 2.334214 2.374798 0.000000 15 H 1.967971 3.171557 3.321273 0.958822 0.000000 16 H 2.827960 4.170569 4.727434 2.798283 2.115320 17 H 4.758680 5.916680 6.683495 5.143118 4.559116 18 H 7.554892 8.146857 9.100103 8.522493 8.287431 19 H 6.535668 6.949056 7.903794 7.632157 7.548862 20 H 6.537735 6.951168 7.905988 7.634286 7.550921 16 17 18 19 20 16 H 0.000000 17 H 2.453544 0.000000 18 H 6.451451 4.398441 0.000000 19 H 5.971415 4.416048 1.780327 0.000000 20 H 5.972856 4.416733 1.780343 1.785793 0.000000 Stoichiometry C7H9BO3 Framework group C1[X(C7H9BO3)] Deg. of freedom 54 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 -3.908792 -0.625231 -0.000843 2 8 0 -3.059294 0.503518 0.000110 3 6 0 -1.722231 0.284412 0.000317 4 6 0 -0.919407 1.426513 0.000350 5 6 0 0.454156 1.297521 0.000312 6 6 0 1.079709 0.044148 0.000266 7 6 0 0.253480 -1.078550 0.000404 8 6 0 -1.132131 -0.976688 0.000461 9 1 0 -1.733329 -1.874818 0.000730 10 1 0 0.709180 -2.062019 0.000467 11 5 0 2.629868 -0.132899 -0.000139 12 8 0 3.139711 -1.397140 -0.000004 13 1 0 4.101728 -1.397013 -0.000278 14 8 0 3.521087 0.905707 -0.000646 15 1 0 3.115071 1.774321 -0.000858 16 1 0 1.044931 2.209179 0.000347 17 1 0 -1.401527 2.395518 0.000337 18 1 0 -4.924290 -0.238190 -0.002189 19 1 0 -3.749785 -1.236048 -0.893469 20 1 0 -3.752058 -1.235859 0.892322 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3131229 0.5429009 0.4678522 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 373 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 534 primitive gaussians, 373 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 564.6885368955 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 351 RedAO= T EigKep= 1.43D-06 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/124454/Gau-27490.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) = -522.755555543 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 351 NBasis= 351 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 351 NOA= 40 NOB= 40 NVA= 311 NVB= 311 **** Warning!!: The largest alpha MO coefficient is 0.22274786D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.97D-14 1.59D-09 XBig12= 9.08D+01 6.13D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.97D-14 1.59D-09 XBig12= 1.52D+01 8.03D-01. 60 vectors produced by pass 2 Test12= 1.97D-14 1.59D-09 XBig12= 2.52D-01 9.14D-02. 60 vectors produced by pass 3 Test12= 1.97D-14 1.59D-09 XBig12= 2.11D-03 4.63D-03. 60 vectors produced by pass 4 Test12= 1.97D-14 1.59D-09 XBig12= 1.68D-05 5.65D-04. 60 vectors produced by pass 5 Test12= 1.97D-14 1.59D-09 XBig12= 9.43D-08 3.56D-05. 49 vectors produced by pass 6 Test12= 1.97D-14 1.59D-09 XBig12= 3.78D-10 1.68D-06. 22 vectors produced by pass 7 Test12= 1.97D-14 1.59D-09 XBig12= 8.69D-12 6.80D-07. 15 vectors produced by pass 8 Test12= 1.97D-14 1.59D-09 XBig12= 1.88D-13 5.66D-08. 13 vectors produced by pass 9 Test12= 1.97D-14 1.59D-09 XBig12= 3.07D-14 2.20D-08. 10 vectors produced by pass 10 Test12= 1.97D-14 1.59D-09 XBig12= 2.61D-15 7.56D-09. 9 vectors produced by pass 11 Test12= 1.97D-14 1.59D-09 XBig12= 2.63D-15 6.70D-09. 9 vectors produced by pass 12 Test12= 1.97D-14 1.59D-09 XBig12= 1.86D-15 7.36D-09. 8 vectors produced by pass 13 Test12= 1.97D-14 1.59D-09 XBig12= 1.60D-15 5.18D-09. 8 vectors produced by pass 14 Test12= 1.97D-14 1.59D-09 XBig12= 1.21D-15 4.00D-09. 8 vectors produced by pass 15 Test12= 1.97D-14 1.59D-09 XBig12= 1.49D-15 4.08D-09. 8 vectors produced by pass 16 Test12= 1.97D-14 1.59D-09 XBig12= 1.65D-15 4.94D-09. 8 vectors produced by pass 17 Test12= 1.97D-14 1.59D-09 XBig12= 8.60D-16 3.09D-09. 8 vectors produced by pass 18 Test12= 1.97D-14 1.59D-09 XBig12= 9.69D-16 2.91D-09. 2 vectors produced by pass 19 Test12= 1.97D-14 1.59D-09 XBig12= 4.14D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 537 with 63 vectors. Isotropic polarizability for W= 0.000000 105.63 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.66161 -19.63400 -19.62649 -10.61003 -10.59494 Alpha occ. eigenvalues -- -10.55111 -10.54513 -10.54215 -10.54021 -10.52046 Alpha occ. eigenvalues -- -7.07582 -1.20252 -1.16384 -1.12680 -0.96240 Alpha occ. eigenvalues -- -0.86058 -0.84944 -0.79426 -0.70048 -0.68452 Alpha occ. eigenvalues -- -0.64817 -0.63049 -0.61198 -0.56495 -0.55798 Alpha occ. eigenvalues -- -0.54831 -0.52136 -0.49693 -0.48906 -0.47683 Alpha occ. eigenvalues -- -0.47069 -0.45321 -0.45232 -0.43407 -0.40169 Alpha occ. eigenvalues -- -0.39545 -0.39351 -0.38950 -0.31378 -0.28222 Alpha virt. eigenvalues -- -0.00142 0.00816 0.01213 0.01586 0.01740 Alpha virt. eigenvalues -- 0.03161 0.03256 0.03405 0.04542 0.05036 Alpha virt. eigenvalues -- 0.05892 0.06581 0.07823 0.09431 0.10028 Alpha virt. eigenvalues -- 0.10135 0.10614 0.12424 0.12825 0.13179 Alpha virt. eigenvalues -- 0.13705 0.14129 0.15017 0.15404 0.15733 Alpha virt. eigenvalues -- 0.16111 0.17164 0.17981 0.18469 0.18569 Alpha virt. eigenvalues -- 0.19042 0.19572 0.21370 0.21814 0.22054 Alpha virt. eigenvalues -- 0.22451 0.22557 0.23358 0.24273 0.24456 Alpha virt. eigenvalues -- 0.24514 0.25046 0.25212 0.26054 0.26125 Alpha virt. eigenvalues -- 0.27454 0.27777 0.27967 0.28900 0.29626 Alpha virt. eigenvalues -- 0.31143 0.31826 0.32259 0.32672 0.34506 Alpha virt. eigenvalues -- 0.35176 0.36145 0.37547 0.38744 0.39821 Alpha virt. eigenvalues -- 0.41005 0.42508 0.44601 0.45297 0.45742 Alpha virt. eigenvalues -- 0.48403 0.48533 0.49245 0.50561 0.52233 Alpha virt. eigenvalues -- 0.52843 0.52939 0.53697 0.55077 0.56326 Alpha virt. eigenvalues -- 0.57322 0.57628 0.57828 0.57847 0.60312 Alpha virt. eigenvalues -- 0.60430 0.61559 0.63342 0.63601 0.63861 Alpha virt. eigenvalues -- 0.64902 0.65106 0.66702 0.67979 0.69192 Alpha virt. eigenvalues -- 0.69698 0.70019 0.71223 0.72432 0.73763 Alpha virt. eigenvalues -- 0.73938 0.75489 0.77628 0.78442 0.79495 Alpha virt. eigenvalues -- 0.79984 0.81401 0.82757 0.83559 0.85713 Alpha virt. eigenvalues -- 0.86737 0.87195 0.87682 0.90002 0.90819 Alpha virt. eigenvalues -- 0.91683 0.93323 0.94359 0.95129 0.95726 Alpha virt. eigenvalues -- 0.95765 0.98803 0.99950 1.02378 1.04788 Alpha virt. eigenvalues -- 1.07570 1.08601 1.09692 1.11136 1.13089 Alpha virt. eigenvalues -- 1.13713 1.15932 1.17753 1.17797 1.20407 Alpha virt. eigenvalues -- 1.21042 1.22491 1.23430 1.24901 1.27189 Alpha virt. eigenvalues -- 1.27441 1.27527 1.28659 1.32127 1.32615 Alpha virt. eigenvalues -- 1.35410 1.36883 1.39597 1.39732 1.41063 Alpha virt. eigenvalues -- 1.42001 1.44786 1.46752 1.46960 1.48575 Alpha virt. eigenvalues -- 1.49661 1.55649 1.55999 1.59631 1.61974 Alpha virt. eigenvalues -- 1.63694 1.65139 1.68177 1.69196 1.70106 Alpha virt. eigenvalues -- 1.72442 1.73195 1.74583 1.74873 1.76928 Alpha virt. eigenvalues -- 1.78693 1.81132 1.81658 1.83602 1.87557 Alpha virt. eigenvalues -- 1.88808 1.89525 1.90050 1.97548 1.98958 Alpha virt. eigenvalues -- 2.00792 2.03702 2.05259 2.08392 2.08802 Alpha virt. eigenvalues -- 2.09253 2.11353 2.15788 2.20146 2.20459 Alpha virt. eigenvalues -- 2.23626 2.24612 2.28807 2.31470 2.36037 Alpha virt. eigenvalues -- 2.40480 2.41060 2.41332 2.43276 2.44246 Alpha virt. eigenvalues -- 2.46920 2.48488 2.52308 2.55651 2.59002 Alpha virt. eigenvalues -- 2.63468 2.65551 2.65983 2.66331 2.68337 Alpha virt. eigenvalues -- 2.69960 2.72106 2.78113 2.78916 2.79523 Alpha virt. eigenvalues -- 2.81435 2.85195 2.85377 2.86924 2.91475 Alpha virt. eigenvalues -- 2.93272 2.95201 2.97508 2.98596 2.99586 Alpha virt. eigenvalues -- 3.02766 3.05839 3.10606 3.12402 3.12969 Alpha virt. eigenvalues -- 3.15632 3.17943 3.18196 3.18910 3.22789 Alpha virt. eigenvalues -- 3.24135 3.28246 3.30305 3.32517 3.32941 Alpha virt. eigenvalues -- 3.36221 3.37241 3.39382 3.40922 3.42262 Alpha virt. eigenvalues -- 3.46087 3.46107 3.49423 3.54230 3.56761 Alpha virt. eigenvalues -- 3.59474 3.60114 3.61564 3.62417 3.63190 Alpha virt. eigenvalues -- 3.64100 3.65285 3.67941 3.69949 3.77074 Alpha virt. eigenvalues -- 3.78885 3.82724 3.84231 3.88695 3.91967 Alpha virt. eigenvalues -- 3.92258 3.95639 3.98658 4.00230 4.03379 Alpha virt. eigenvalues -- 4.10705 4.13609 4.19182 4.20505 4.27937 Alpha virt. eigenvalues -- 4.40860 4.55034 4.61006 4.82007 4.85305 Alpha virt. eigenvalues -- 5.10857 5.13471 5.15834 5.28000 5.49246 Alpha virt. eigenvalues -- 5.56037 5.61603 5.87485 5.99490 6.00519 Alpha virt. eigenvalues -- 6.79235 6.83413 6.98311 6.98630 6.99618 Alpha virt. eigenvalues -- 6.99874 7.03092 7.03168 7.07843 7.21639 Alpha virt. eigenvalues -- 7.30730 7.34719 7.40396 7.42064 7.49259 Alpha virt. eigenvalues -- 15.16197 23.81998 24.07920 24.10744 24.13590 Alpha virt. eigenvalues -- 24.20153 24.21024 24.25205 50.08736 50.15278 Alpha virt. eigenvalues -- 50.16117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077714 0.145292 -0.007227 0.063932 0.048721 -0.034079 2 O 0.145292 8.383448 0.434648 -0.717689 0.040396 -0.041650 3 C -0.007227 0.434648 6.977351 -0.175760 0.142643 -1.491358 4 C 0.063932 -0.717689 -0.175760 11.175329 -1.170196 0.027292 5 C 0.048721 0.040396 0.142643 -1.170196 9.991913 -0.203992 6 C -0.034079 -0.041650 -1.491358 0.027292 -0.203992 9.091363 7 C -0.200185 0.070787 -0.582099 -1.758652 -2.547024 0.069722 8 C -0.070188 0.110726 0.668372 -1.514079 -0.485162 -1.530343 9 H 0.000782 -0.005742 -0.070609 -0.011562 -0.004304 0.013200 10 H 0.001008 -0.000314 -0.002413 -0.025467 0.047531 -0.011763 11 B -0.000683 -0.000655 0.024523 -0.081317 0.098442 0.230817 12 O -0.000242 -0.000024 -0.012805 0.015299 -0.062413 0.176562 13 H -0.000015 0.000001 -0.000790 0.003278 0.038709 0.036899 14 O 0.000092 0.000027 -0.002841 0.031943 -0.309059 0.107306 15 H -0.000025 -0.000004 0.001721 0.070814 0.074090 -0.064383 16 H 0.000273 -0.000534 0.003791 -0.054304 0.369029 -0.029694 17 H 0.000899 0.006189 0.051770 0.323254 -0.041772 -0.013995 18 H 0.411378 -0.058417 0.011865 -0.005047 -0.001646 0.000175 19 H 0.418706 -0.035459 -0.019675 0.003403 -0.000732 -0.000599 20 H 0.418719 -0.035512 -0.020037 0.003162 -0.000718 -0.000564 7 8 9 10 11 12 1 C -0.200185 -0.070188 0.000782 0.001008 -0.000683 -0.000242 2 O 0.070787 0.110726 -0.005742 -0.000314 -0.000655 -0.000024 3 C -0.582099 0.668372 -0.070609 -0.002413 0.024523 -0.012805 4 C -1.758652 -1.514079 -0.011562 -0.025467 -0.081317 0.015299 5 C -2.547024 -0.485162 -0.004304 0.047531 0.098442 -0.062413 6 C 0.069722 -1.530343 0.013200 -0.011763 0.230817 0.176562 7 C 16.283325 -5.288741 0.013175 0.333775 0.134394 -0.095870 8 C -5.288741 13.329209 0.407740 -0.001379 -0.092630 0.082010 9 H 0.013175 0.407740 0.539110 -0.004066 0.000817 0.000127 10 H 0.333775 -0.001379 -0.004066 0.517406 -0.001761 -0.001905 11 B 0.134394 -0.092630 0.000817 -0.001761 3.353967 0.244996 12 O -0.095870 0.082010 0.000127 -0.001905 0.244996 8.014000 13 H -0.055179 -0.040576 0.000000 -0.000616 0.015708 0.233700 14 O 0.093142 0.112444 -0.000006 0.001345 0.213092 -0.007918 15 H -0.052836 -0.019701 0.000003 -0.000063 -0.003331 0.007045 16 H 0.031831 -0.009427 0.000114 -0.000291 0.009678 0.000584 17 H -0.026380 0.055173 -0.000264 0.000081 0.000403 -0.000029 18 H 0.007381 0.010156 0.000446 -0.000001 -0.000008 0.000000 19 H 0.003212 0.008254 -0.002127 0.000046 -0.000009 -0.000002 20 H 0.003687 0.008371 -0.002114 0.000046 -0.000009 -0.000002 13 14 15 16 17 18 1 C -0.000015 0.000092 -0.000025 0.000273 0.000899 0.411378 2 O 0.000001 0.000027 -0.000004 -0.000534 0.006189 -0.058417 3 C -0.000790 -0.002841 0.001721 0.003791 0.051770 0.011865 4 C 0.003278 0.031943 0.070814 -0.054304 0.323254 -0.005047 5 C 0.038709 -0.309059 0.074090 0.369029 -0.041772 -0.001646 6 C 0.036899 0.107306 -0.064383 -0.029694 -0.013995 0.000175 7 C -0.055179 0.093142 -0.052836 0.031831 -0.026380 0.007381 8 C -0.040576 0.112444 -0.019701 -0.009427 0.055173 0.010156 9 H 0.000000 -0.000006 0.000003 0.000114 -0.000264 0.000446 10 H -0.000616 0.001345 -0.000063 -0.000291 0.000081 -0.000001 11 B 0.015708 0.213092 -0.003331 0.009678 0.000403 -0.000008 12 O 0.233700 -0.007918 0.007045 0.000584 -0.000029 0.000000 13 H 0.467609 -0.016687 0.002144 -0.000092 -0.000001 0.000000 14 O -0.016687 8.091715 0.282728 -0.008200 0.000111 0.000000 15 H 0.002144 0.282728 0.423751 0.010105 -0.000016 0.000000 16 H -0.000092 -0.008200 0.010105 0.592392 -0.004975 0.000000 17 H -0.000001 0.000111 -0.000016 -0.004975 0.520055 -0.000044 18 H 0.000000 0.000000 0.000000 0.000000 -0.000044 0.504024 19 H 0.000000 0.000000 0.000000 -0.000001 0.000089 -0.023651 20 H 0.000000 0.000000 0.000000 -0.000001 0.000089 -0.023665 19 20 1 C 0.418706 0.418719 2 O -0.035459 -0.035512 3 C -0.019675 -0.020037 4 C 0.003403 0.003162 5 C -0.000732 -0.000718 6 C -0.000599 -0.000564 7 C 0.003212 0.003687 8 C 0.008254 0.008371 9 H -0.002127 -0.002114 10 H 0.000046 0.000046 11 B -0.000009 -0.000009 12 O -0.000002 -0.000002 13 H 0.000000 0.000000 14 O 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000001 -0.000001 17 H 0.000089 0.000089 18 H -0.023651 -0.023665 19 H 0.534151 -0.047005 20 H -0.047005 0.534106 Mulliken charges: 1 1 C -0.274872 2 O -0.295515 3 C 0.068929 4 C -0.203634 5 C -0.024456 6 C -0.330916 7 C -0.437465 8 C 0.259772 9 H 0.125281 10 H 0.148804 11 B 0.853567 12 O -0.593113 13 H 0.315906 14 O -0.589234 15 H 0.267959 16 H 0.089724 17 H 0.129363 18 H 0.167053 19 H 0.161399 20 H 0.161448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215027 2 O -0.295515 3 C 0.068929 4 C -0.074272 5 C 0.065268 6 C -0.330916 7 C -0.288661 8 C 0.385053 11 B 0.853567 12 O -0.277206 14 O -0.321275 APT charges: 1 1 C 0.490558 2 O -0.958389 3 C 0.690865 4 C -0.221047 5 C 0.109167 6 C -0.498788 7 C 0.105358 8 C -0.222446 9 H 0.058212 10 H 0.062991 11 B 1.433337 12 O -0.858772 13 H 0.312340 14 O -0.871281 15 H 0.317534 16 H 0.015561 17 H 0.064208 18 H 0.009503 19 H -0.019431 20 H -0.019480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.461150 2 O -0.958389 3 C 0.690865 4 C -0.156840 5 C 0.124728 6 C -0.498788 7 C 0.168349 8 C -0.164234 11 B 1.433337 12 O -0.546432 14 O -0.553747 Electronic spatial extent (au): = 2257.5483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2689 Y= 0.0542 Z= -0.0015 Tot= 1.2701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.8317 YY= -58.8246 ZZ= -67.8898 XY= 5.9850 XZ= 0.0029 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0170 YY= 2.0241 ZZ= -7.0410 XY= 5.9850 XZ= 0.0029 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.3502 YYY= 14.0071 ZZZ= -0.0071 XYY= 7.8079 XXY= -27.7200 XXZ= -0.0249 XZZ= 1.9899 YZZ= -1.3449 YYZ= -0.0031 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2051.7623 YYYY= -433.8939 ZZZZ= -80.7126 XXXY= -48.2469 XXXZ= 0.0862 YYYX= 26.7976 YYYZ= -0.0116 ZZZX= -0.0090 ZZZY= -0.0017 XXYY= -430.6758 XXZZ= -409.2956 YYZZ= -99.8214 XXYZ= -0.0012 YYXZ= -0.0221 ZZXY= 0.1654 N-N= 5.646885368955D+02 E-N=-2.351931996505D+03 KE= 5.209211803891D+02 Exact polarizability: 147.437 2.073 105.255 0.000 -0.002 64.202 Approx polarizability: 161.248 -0.825 141.890 -0.002 -0.003 86.634 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 --- -19.5635 -0.0007 0.0004 0.0007 6.5723 16.6956 Low frequencies --- 38.6713 63.5307 116.7054 Diagonal vibrational polarizability: 30.9748770 13.8593054 122.5499367 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 -- 36.5718 63.0898 116.4252 Red. masses -- 4.5587 3.4444 4.7328 Frc consts -- 0.0036 0.0081 0.0378 IR Inten -- 4.4448 0.5285 1.3864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 0.00 0.00 0.26 0.00 0.00 -0.14 2 8 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.35 3 6 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 0.09 4 6 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 0.00 -0.08 5 6 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 -0.23 6 6 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.20 7 6 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 -0.11 8 6 0.00 0.00 -0.06 0.00 0.00 -0.22 0.00 0.00 0.01 9 1 0.00 0.00 -0.14 0.00 0.00 -0.31 0.00 0.00 0.10 10 1 0.00 0.00 -0.14 0.00 0.00 -0.29 0.00 0.00 -0.10 11 5 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.02 12 8 0.00 0.00 0.25 0.00 0.00 0.17 0.00 0.00 0.11 13 1 0.00 0.00 0.15 0.00 0.00 0.23 0.00 0.00 0.27 14 8 0.00 0.00 -0.32 0.00 0.00 0.05 0.00 0.00 0.12 15 1 0.00 0.00 -0.57 0.00 0.00 -0.07 0.00 0.00 0.08 16 1 0.00 0.00 0.27 0.00 0.00 0.09 0.00 0.00 -0.35 17 1 0.00 0.00 0.27 0.00 0.00 0.09 0.00 0.00 -0.08 18 1 0.00 0.00 -0.18 0.00 0.00 0.54 0.00 0.00 -0.11 19 1 0.06 0.13 -0.25 -0.26 -0.03 0.23 0.11 0.33 -0.35 20 1 -0.06 -0.13 -0.25 0.26 0.03 0.23 -0.11 -0.33 -0.35 4 5 6 A A A Frequencies -- 144.5278 218.5672 268.3377 Red. masses -- 5.1725 1.2543 3.5816 Frc consts -- 0.0637 0.0353 0.1519 IR Inten -- 3.4063 0.1868 1.1012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.21 0.00 0.00 0.00 -0.02 0.27 -0.14 0.00 2 8 0.03 0.09 0.00 0.00 0.00 0.02 0.02 0.05 0.00 3 6 0.00 -0.04 0.00 0.00 0.00 -0.04 0.03 0.13 0.00 4 6 0.06 -0.09 0.00 0.00 0.00 -0.06 0.07 0.10 0.00 5 6 0.05 -0.16 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 6 6 0.00 -0.19 0.00 0.00 0.00 0.09 -0.04 -0.07 0.00 7 6 -0.05 -0.15 0.00 0.00 0.00 0.07 -0.08 -0.02 0.00 8 6 -0.06 -0.08 0.00 0.00 0.00 -0.03 -0.05 0.09 0.00 9 1 -0.12 -0.04 0.00 0.00 0.00 -0.09 -0.09 0.13 0.00 10 1 -0.10 -0.18 0.00 0.00 0.00 0.09 -0.14 -0.05 0.00 11 5 0.02 -0.01 0.00 0.00 0.00 0.03 -0.08 -0.07 0.00 12 8 0.27 0.09 0.00 0.00 0.00 -0.03 0.01 -0.04 0.00 13 1 0.27 0.29 0.00 0.00 0.00 -0.09 0.01 0.02 0.00 14 8 -0.18 0.16 0.00 0.00 0.00 -0.03 -0.22 0.03 0.00 15 1 -0.34 0.09 0.00 0.00 0.00 0.02 -0.34 -0.03 0.00 16 1 0.08 -0.18 0.00 0.00 0.00 -0.01 0.12 -0.07 0.00 17 1 0.11 -0.07 0.00 0.00 0.00 -0.11 0.14 0.13 0.00 18 1 -0.07 0.35 0.00 0.00 0.00 0.54 0.18 -0.39 0.00 19 1 -0.21 0.19 0.00 -0.36 0.32 -0.30 0.42 -0.11 0.00 20 1 -0.21 0.19 0.00 0.36 -0.32 -0.30 0.42 -0.10 0.00 7 8 9 A A A Frequencies -- 293.9523 310.7235 417.9046 Red. masses -- 3.2840 6.5057 2.6615 Frc consts -- 0.1672 0.3701 0.2739 IR Inten -- 2.2801 1.2346 7.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.05 0.16 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.19 0.23 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.10 0.18 -0.14 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.20 0.07 -0.08 0.00 0.00 0.00 0.20 5 6 0.00 0.00 0.05 0.04 0.02 0.00 0.00 0.00 -0.19 6 6 0.00 0.00 0.23 -0.02 0.02 0.00 0.00 0.00 0.02 7 6 0.00 0.00 0.00 0.13 -0.07 0.00 0.00 0.00 0.18 8 6 0.00 0.00 -0.19 0.13 -0.16 0.00 0.00 0.00 -0.20 9 1 0.00 0.00 -0.23 0.12 -0.15 0.00 0.00 0.00 -0.41 10 1 0.00 0.00 -0.01 0.25 -0.01 0.00 0.00 0.00 0.42 11 5 0.00 0.00 0.12 -0.13 0.08 0.00 0.00 0.00 0.01 12 8 0.00 0.00 -0.03 -0.36 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.25 -0.36 -0.27 0.00 0.00 0.00 0.10 14 8 0.00 0.00 -0.05 -0.20 0.12 0.00 0.00 0.00 -0.03 15 1 0.00 0.00 0.02 -0.29 0.08 0.00 0.00 0.00 0.34 16 1 0.00 0.00 0.08 0.03 0.02 0.00 0.00 0.00 -0.49 17 1 0.00 0.00 -0.31 -0.06 -0.14 0.00 0.00 0.00 0.37 18 1 0.00 0.00 -0.46 0.12 0.34 0.01 0.00 0.00 -0.07 19 1 0.36 -0.15 0.19 -0.06 0.13 0.00 0.04 -0.05 0.04 20 1 -0.35 0.15 0.19 -0.06 0.12 0.00 -0.04 0.05 0.04 10 11 12 A A A Frequencies -- 423.4882 479.0838 499.0681 Red. masses -- 4.8208 4.2764 1.3969 Frc consts -- 0.5094 0.5783 0.2050 IR Inten -- 8.0225 22.9577 62.2494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.00 0.19 0.11 0.00 0.00 0.00 0.00 2 8 0.01 -0.12 0.00 0.11 0.09 0.00 0.00 0.00 0.03 3 6 0.03 -0.01 0.00 0.03 -0.12 0.00 0.00 0.00 -0.10 4 6 -0.02 0.06 0.00 -0.12 -0.05 0.00 0.00 0.00 0.01 5 6 0.01 0.18 0.00 -0.15 0.12 0.00 0.00 0.00 0.01 6 6 0.06 0.15 0.00 -0.13 0.10 0.00 0.00 0.00 -0.07 7 6 0.11 0.16 0.00 -0.02 0.02 0.00 0.00 0.00 0.09 8 6 0.12 0.05 0.00 -0.03 -0.15 0.00 0.00 0.00 -0.04 9 1 0.16 0.02 0.00 0.02 -0.18 0.00 0.00 0.00 0.06 10 1 0.18 0.20 0.00 0.12 0.09 0.00 0.00 0.00 0.28 11 5 0.00 -0.19 0.00 -0.15 -0.05 0.00 0.00 0.00 -0.02 12 8 0.15 -0.18 0.00 0.14 0.07 0.00 0.00 0.00 -0.01 13 1 0.15 -0.03 0.00 0.14 0.50 0.00 0.00 0.00 -0.20 14 8 -0.24 -0.05 0.00 -0.01 -0.19 0.00 0.00 0.00 0.08 15 1 -0.53 -0.18 0.00 0.20 -0.09 0.00 0.00 0.00 -0.88 16 1 -0.08 0.24 0.00 -0.18 0.14 0.00 0.00 0.00 0.17 17 1 -0.09 0.03 0.00 -0.33 -0.15 0.00 0.00 0.00 0.20 18 1 -0.08 0.18 0.00 0.15 0.01 0.00 0.00 0.00 -0.02 19 1 -0.27 -0.03 0.00 0.24 0.11 0.00 0.02 0.01 0.00 20 1 -0.27 -0.03 0.00 0.24 0.11 0.00 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 513.4128 540.1503 583.1169 Red. masses -- 1.7772 3.7958 1.2866 Frc consts -- 0.2760 0.6525 0.2578 IR Inten -- 89.3933 33.0085 0.9476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.11 0.05 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.05 -0.11 0.19 0.00 0.00 0.00 0.02 3 6 0.00 0.00 -0.16 -0.13 -0.09 0.00 0.00 0.00 -0.09 4 6 0.00 0.00 -0.04 -0.08 -0.17 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.11 -0.07 -0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.07 0.10 0.05 0.00 0.00 0.00 -0.09 7 6 0.00 0.00 0.08 0.04 0.09 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.02 9 1 0.00 0.00 0.18 0.16 -0.18 0.00 0.00 0.00 0.21 10 1 0.00 0.00 0.27 0.05 0.09 0.00 0.00 0.00 0.14 11 5 0.00 0.00 -0.13 0.18 -0.03 0.00 0.00 0.00 0.04 12 8 0.00 0.00 -0.01 -0.01 -0.15 0.00 0.00 0.00 0.06 13 1 0.00 0.00 0.70 -0.01 -0.48 0.00 0.00 0.00 -0.80 14 8 0.00 0.00 -0.02 0.00 0.14 0.00 0.00 0.00 -0.03 15 1 0.00 0.00 0.46 -0.32 -0.01 0.00 0.00 0.00 0.45 16 1 0.00 0.00 0.32 -0.24 0.10 0.00 0.00 0.00 0.14 17 1 0.00 0.00 0.15 -0.12 -0.19 0.00 0.00 0.00 0.21 18 1 0.00 0.00 -0.01 0.00 -0.25 0.00 0.00 0.00 0.01 19 1 0.03 0.02 0.00 0.30 0.09 0.01 0.01 0.01 -0.01 20 1 -0.03 -0.02 0.00 0.30 0.09 -0.01 -0.01 -0.01 -0.01 16 17 18 A A A Frequencies -- 649.7202 665.4581 679.9446 Red. masses -- 6.8737 3.6328 4.9978 Frc consts -- 1.7096 0.9478 1.3614 IR Inten -- 0.3873 106.0721 6.4042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 0.00 0.00 0.00 0.06 0.03 0.00 2 8 -0.04 -0.01 0.00 0.00 0.00 0.01 0.21 -0.16 0.00 3 6 -0.02 -0.11 0.00 0.00 0.00 -0.11 0.09 -0.01 0.00 4 6 0.30 -0.23 0.00 0.00 0.00 0.06 -0.07 0.12 0.00 5 6 0.35 0.17 0.00 0.00 0.00 -0.10 -0.08 0.09 0.00 6 6 0.03 0.10 0.00 0.00 0.00 -0.04 -0.09 0.00 0.00 7 6 -0.22 0.24 0.00 0.00 0.00 -0.10 -0.24 0.01 0.00 8 6 -0.25 -0.15 0.00 0.00 0.00 0.07 -0.21 -0.06 0.00 9 1 -0.10 -0.25 0.00 0.00 0.00 0.42 -0.35 0.04 0.00 10 1 -0.14 0.28 0.00 0.00 0.00 0.09 -0.25 0.00 0.00 11 5 -0.05 0.01 0.00 0.00 0.00 0.42 0.17 -0.01 0.00 12 8 -0.02 0.06 0.00 0.00 0.00 -0.13 0.04 -0.14 0.00 13 1 -0.02 0.15 0.00 0.00 0.00 0.56 0.04 -0.50 0.00 14 8 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.11 0.17 0.00 15 1 0.09 0.02 0.00 0.00 0.00 -0.13 -0.14 0.06 0.00 16 1 0.25 0.23 0.00 0.00 0.00 0.14 -0.06 0.08 0.00 17 1 0.24 -0.27 0.00 0.00 0.00 0.47 -0.23 0.04 0.00 18 1 -0.05 -0.09 0.00 0.00 0.00 0.02 0.17 0.31 0.00 19 1 -0.03 -0.06 0.00 0.00 0.02 -0.01 -0.13 -0.01 -0.01 20 1 -0.03 -0.06 0.00 0.00 -0.02 -0.01 -0.13 -0.01 0.01 19 20 21 A A A Frequencies -- 759.7978 835.9676 842.0151 Red. masses -- 3.9851 5.6486 1.3153 Frc consts -- 1.3555 2.3258 0.5494 IR Inten -- 14.5068 12.0272 5.6087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 -0.07 0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.03 -0.16 0.14 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.26 0.07 -0.01 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 -0.11 0.04 0.22 0.00 0.00 0.00 0.11 5 6 0.00 0.00 0.14 0.11 0.28 0.00 0.00 0.00 0.08 6 6 0.00 0.00 -0.30 -0.14 0.01 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 0.13 0.08 -0.30 0.00 0.00 0.00 -0.05 8 6 0.00 0.00 -0.14 0.00 -0.26 0.00 0.00 0.00 -0.05 9 1 0.00 0.00 -0.35 -0.13 -0.19 0.00 0.00 0.00 0.45 10 1 0.00 0.00 0.47 0.37 -0.17 0.00 0.00 0.00 0.26 11 5 0.00 0.00 0.19 0.01 0.00 0.00 0.00 0.00 0.01 12 8 0.00 0.00 -0.04 0.03 -0.07 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.02 0.03 -0.17 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.05 0.04 0.07 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.10 0.04 0.07 0.00 0.00 0.00 -0.04 16 1 0.00 0.00 0.35 0.31 0.15 0.00 0.00 0.00 -0.50 17 1 0.00 0.00 -0.50 -0.16 0.14 0.00 0.00 0.00 -0.67 18 1 0.00 0.00 0.00 -0.21 -0.35 0.00 0.00 0.00 0.02 19 1 -0.02 -0.02 0.01 0.08 -0.04 0.01 0.00 0.01 0.00 20 1 0.02 0.02 0.01 0.07 -0.04 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 857.6313 972.9460 992.3950 Red. masses -- 1.6726 1.3644 1.3673 Frc consts -- 0.7248 0.7610 0.7934 IR Inten -- 37.2535 0.1092 0.0237 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 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 -0.05 5 6 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.06 6 6 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.02 7 6 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.13 8 6 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 0.09 9 1 0.00 0.00 0.75 0.00 0.00 -0.25 0.00 0.00 -0.49 10 1 0.00 0.00 0.49 0.00 0.00 0.33 0.00 0.00 0.75 11 5 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 16 1 0.00 0.00 0.25 0.00 0.00 0.72 0.00 0.00 -0.34 17 1 0.00 0.00 0.28 0.00 0.00 -0.53 0.00 0.00 0.23 18 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 19 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1002.1054 1034.2806 1044.3454 Red. masses -- 1.5517 2.4495 1.5007 Frc consts -- 0.9181 1.5439 0.9643 IR Inten -- 105.3609 44.2009 134.5457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 0.00 -0.02 0.18 0.00 0.01 0.05 0.00 5 6 0.00 0.00 0.00 -0.04 -0.14 0.00 -0.02 -0.06 0.00 6 6 -0.05 0.00 0.00 0.06 0.00 0.00 0.01 0.01 0.00 7 6 0.00 0.02 0.00 0.00 0.15 0.00 0.00 0.05 0.00 8 6 0.03 0.05 0.00 -0.04 -0.18 0.00 -0.01 -0.06 0.00 9 1 0.06 0.03 0.00 0.19 -0.35 0.00 0.08 -0.12 0.00 10 1 0.00 0.02 0.00 0.20 0.25 0.00 0.07 0.08 0.00 11 5 -0.08 0.01 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 12 8 0.03 -0.13 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 13 1 0.04 0.12 0.00 0.01 -0.40 0.00 -0.02 0.88 0.00 14 8 -0.03 0.08 0.00 -0.07 -0.04 0.00 0.08 0.07 0.00 15 1 0.84 0.47 0.00 0.35 0.14 0.00 -0.29 -0.09 0.00 16 1 0.08 -0.06 0.00 0.18 -0.29 0.00 0.01 -0.09 0.00 17 1 -0.01 -0.06 0.00 0.28 0.34 0.00 0.18 0.14 0.00 18 1 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.02 -0.02 0.00 19 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1104.3748 1139.1650 1158.2962 Red. masses -- 6.1357 1.6684 1.8514 Frc consts -- 4.4091 1.2756 1.4635 IR Inten -- 59.9476 6.2181 32.5872 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.31 0.00 -0.03 -0.01 0.00 0.00 -0.06 0.00 2 8 -0.19 -0.31 0.00 0.01 0.02 0.00 0.03 0.04 0.00 3 6 -0.25 -0.01 0.00 0.03 -0.02 0.00 0.00 0.02 0.00 4 6 -0.03 0.08 0.00 -0.09 0.07 0.00 0.01 0.00 0.00 5 6 0.12 0.11 0.00 0.06 0.03 0.00 -0.06 0.02 0.00 6 6 0.10 -0.02 0.00 0.16 -0.06 0.00 0.17 0.02 0.00 7 6 0.07 -0.10 0.00 -0.04 0.01 0.00 0.07 -0.07 0.00 8 6 -0.05 -0.04 0.00 0.00 -0.01 0.00 -0.12 -0.04 0.00 9 1 0.07 -0.14 0.00 0.12 -0.09 0.00 -0.50 0.21 0.00 10 1 0.03 -0.13 0.00 -0.44 -0.17 0.00 0.12 -0.06 0.00 11 5 0.02 -0.01 0.00 0.06 -0.02 0.00 0.05 0.01 0.00 12 8 -0.03 0.00 0.00 -0.04 0.01 0.00 -0.03 0.00 0.00 13 1 -0.02 0.25 0.00 -0.03 0.30 0.00 -0.02 0.23 0.00 14 8 -0.03 0.00 0.00 -0.04 -0.02 0.00 -0.06 -0.03 0.00 15 1 0.10 0.05 0.00 0.17 0.07 0.00 0.28 0.12 0.00 16 1 0.15 0.10 0.00 0.19 -0.05 0.00 -0.50 0.31 0.00 17 1 0.25 0.24 0.00 -0.69 -0.21 0.00 0.26 0.12 0.00 18 1 0.25 0.32 0.00 -0.05 -0.08 0.00 0.06 0.09 0.00 19 1 0.13 0.23 0.01 0.03 0.00 0.01 -0.10 -0.05 -0.02 20 1 0.13 0.23 -0.01 0.03 0.00 -0.01 -0.10 -0.05 0.02 31 32 33 A A A Frequencies -- 1177.2278 1211.5217 1218.5628 Red. masses -- 1.2820 1.3681 1.2103 Frc consts -- 1.0468 1.1831 1.0589 IR Inten -- 1.0071 5.2200 59.9953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.10 -0.09 0.00 0.01 -0.05 0.00 2 8 0.00 0.00 0.06 -0.04 0.05 0.00 0.02 0.04 0.00 3 6 0.00 0.00 0.00 -0.03 0.05 0.00 -0.05 0.01 0.00 4 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.04 -0.03 0.00 -0.01 0.05 0.00 6 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.03 0.00 8 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.06 -0.02 0.00 9 1 0.00 0.00 0.02 -0.03 -0.02 0.00 0.49 -0.32 0.00 10 1 0.00 0.00 0.00 0.24 0.10 0.00 -0.49 -0.24 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.01 0.00 0.00 -0.05 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.03 0.01 0.00 16 1 0.00 0.00 0.00 0.23 -0.16 0.00 -0.24 0.20 0.00 17 1 0.00 0.00 0.01 -0.26 -0.12 0.00 0.34 0.17 0.00 18 1 0.00 0.00 0.29 0.34 0.54 0.00 0.12 0.22 0.00 19 1 -0.33 -0.55 0.18 -0.39 -0.09 -0.09 -0.13 -0.04 -0.03 20 1 0.34 0.55 0.18 -0.39 -0.08 0.09 -0.13 -0.04 0.03 34 35 36 A A A Frequencies -- 1298.7972 1332.0023 1347.1899 Red. masses -- 6.1364 4.0695 1.3888 Frc consts -- 6.0989 4.2540 1.4850 IR Inten -- 146.5584 207.4682 14.3292 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.00 -0.12 -0.05 0.00 -0.03 0.01 0.00 2 8 -0.17 -0.06 0.00 0.22 0.01 0.00 0.02 -0.03 0.00 3 6 0.28 0.21 0.00 -0.25 0.13 0.00 -0.01 0.14 0.00 4 6 -0.07 -0.10 0.00 -0.14 -0.08 0.00 0.01 0.00 0.00 5 6 0.05 -0.17 0.00 0.10 -0.02 0.00 0.05 -0.04 0.00 6 6 0.01 0.34 0.00 0.04 0.22 0.00 0.01 -0.05 0.00 7 6 -0.20 -0.08 0.00 -0.01 -0.14 0.00 -0.06 -0.03 0.00 8 6 0.17 -0.16 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 9 1 -0.29 0.15 0.00 0.01 -0.07 0.00 0.35 -0.26 0.00 10 1 -0.50 -0.21 0.00 0.13 -0.10 0.00 0.48 0.22 0.00 11 5 0.06 0.09 0.00 0.01 0.09 0.00 -0.02 0.01 0.00 12 8 0.02 -0.04 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 13 1 0.02 0.05 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 14 8 -0.04 -0.04 0.00 -0.03 -0.03 0.00 0.01 0.00 0.00 15 1 0.02 -0.01 0.00 -0.08 -0.06 0.00 0.03 0.02 0.00 16 1 -0.23 0.00 0.00 0.59 -0.34 0.00 -0.49 0.32 0.00 17 1 0.10 -0.04 0.00 0.14 0.07 0.00 -0.32 -0.16 0.00 18 1 -0.08 -0.22 0.00 -0.10 -0.03 0.00 -0.03 0.00 0.00 19 1 -0.11 0.00 0.03 0.31 0.05 0.02 0.08 0.01 0.02 20 1 -0.11 0.00 -0.03 0.31 0.05 -0.02 0.08 0.01 -0.02 37 38 39 A A A Frequencies -- 1400.0560 1421.4525 1467.1113 Red. masses -- 3.8402 5.6713 3.2854 Frc consts -- 4.4350 6.7514 4.1665 IR Inten -- 610.0278 217.2142 82.6281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 0.00 0.00 2 8 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.03 -0.04 0.00 3 6 0.02 -0.01 0.00 0.02 -0.03 0.00 0.04 0.12 0.00 4 6 0.02 -0.05 0.00 0.19 0.05 0.00 0.19 -0.02 0.00 5 6 -0.05 0.06 0.00 -0.10 -0.03 0.00 -0.16 -0.04 0.00 6 6 -0.18 -0.03 0.00 -0.01 -0.01 0.00 -0.03 0.15 0.00 7 6 -0.08 -0.03 0.00 0.11 0.00 0.00 0.15 -0.04 0.00 8 6 0.03 0.07 0.00 -0.14 0.05 0.00 -0.16 0.00 0.00 9 1 0.34 -0.13 0.00 0.27 -0.23 0.00 0.27 -0.31 0.00 10 1 0.35 0.17 0.00 -0.26 -0.17 0.00 -0.29 -0.27 0.00 11 5 0.43 0.02 0.00 -0.01 0.53 0.00 0.03 -0.20 0.00 12 8 -0.07 0.02 0.00 0.07 -0.19 0.00 -0.02 0.07 0.00 13 1 -0.05 0.53 0.00 0.08 0.06 0.00 -0.03 -0.02 0.00 14 8 -0.12 -0.08 0.00 -0.05 -0.13 0.00 0.01 0.04 0.00 15 1 0.25 0.07 0.00 -0.31 -0.23 0.00 0.11 0.08 0.00 16 1 0.17 -0.09 0.00 -0.02 -0.08 0.00 0.12 -0.25 0.00 17 1 0.23 0.05 0.00 -0.36 -0.22 0.00 -0.31 -0.29 0.00 18 1 -0.01 0.00 0.00 0.03 0.06 0.00 0.07 0.28 0.00 19 1 -0.01 -0.05 0.03 0.01 0.00 0.01 0.22 0.00 0.04 20 1 -0.01 -0.05 -0.03 0.01 0.00 -0.01 0.22 0.00 -0.04 40 41 42 A A A Frequencies -- 1479.0305 1497.9656 1510.2619 Red. masses -- 1.2160 1.0435 1.0634 Frc consts -- 1.5672 1.3795 1.4291 IR Inten -- 7.1272 10.1165 21.3907 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.00 0.00 0.00 -0.06 0.04 -0.03 0.00 2 8 0.04 0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 3 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 9 1 0.15 -0.12 0.00 0.00 0.00 -0.03 0.07 -0.06 0.00 10 1 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 11 5 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.08 -0.05 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 17 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 18 1 -0.18 -0.53 0.01 0.00 0.00 0.72 -0.12 -0.40 -0.01 19 1 -0.37 -0.36 0.21 0.49 -0.01 0.06 -0.25 0.46 -0.37 20 1 -0.38 -0.35 -0.21 -0.49 0.02 0.07 -0.25 0.46 0.37 43 44 45 A A A Frequencies -- 1576.5636 1642.5606 1684.6651 Red. masses -- 2.8010 6.6160 5.9353 Frc consts -- 4.1019 10.5170 9.9248 IR Inten -- 22.7491 27.8962 208.5785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 2 8 -0.06 -0.01 0.00 0.02 -0.04 0.00 -0.01 0.00 0.00 3 6 0.20 -0.01 0.00 0.01 0.41 0.00 0.19 0.00 0.00 4 6 -0.10 -0.10 0.00 -0.07 -0.21 0.00 -0.31 -0.05 0.00 5 6 -0.09 0.11 0.00 -0.12 0.21 0.00 0.30 -0.10 0.00 6 6 0.18 -0.02 0.00 -0.03 -0.31 0.00 -0.21 0.00 0.00 7 6 -0.09 -0.08 0.00 0.14 0.20 0.00 0.30 0.07 0.00 8 6 -0.10 0.10 0.00 0.07 -0.25 0.00 -0.26 0.07 0.00 9 1 0.42 -0.23 0.00 -0.36 0.01 0.00 0.21 -0.25 0.00 10 1 0.38 0.12 0.00 -0.36 -0.02 0.00 -0.32 -0.22 0.00 11 5 -0.09 0.02 0.00 0.00 0.07 0.00 0.04 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 0.01 -0.06 0.00 0.00 0.03 0.00 0.00 0.02 0.00 14 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.07 -0.03 0.00 -0.05 -0.04 0.00 0.02 0.01 0.00 16 1 0.43 -0.22 0.00 0.38 -0.11 0.00 -0.27 0.29 0.00 17 1 0.38 0.12 0.00 0.22 -0.10 0.00 0.25 0.23 0.00 18 1 0.04 0.13 0.00 -0.05 -0.09 0.00 0.00 0.05 0.00 19 1 0.09 0.08 -0.05 0.00 0.01 0.00 0.05 0.05 -0.04 20 1 0.09 0.08 0.05 0.00 0.01 0.00 0.05 0.05 0.04 46 47 48 A A A Frequencies -- 3038.4408 3104.8942 3163.1526 Red. masses -- 1.0335 1.1063 1.1017 Frc consts -- 5.6216 6.2839 6.4945 IR Inten -- 39.8475 23.1202 14.0843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 0.00 0.09 -0.08 0.05 0.00 2 8 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 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 11 5 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 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.32 -0.12 0.00 0.00 0.00 0.02 0.88 -0.34 0.00 19 1 -0.10 0.36 0.55 0.12 -0.40 -0.57 0.03 -0.12 -0.20 20 1 -0.10 0.36 -0.55 -0.12 0.39 -0.57 0.02 -0.12 0.19 49 50 51 A A A Frequencies -- 3164.2274 3173.2496 3191.5097 Red. masses -- 1.0880 1.0909 1.0948 Frc consts -- 6.4181 6.4722 6.5700 IR Inten -- 19.8303 0.8466 2.4447 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.04 0.08 0.00 5 6 -0.04 -0.07 0.00 0.00 0.00 0.00 0.02 0.02 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 0.04 -0.08 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.00 -0.06 -0.09 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 -0.41 0.90 0.00 -0.02 0.04 0.00 11 5 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 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.52 0.79 0.00 0.00 0.00 0.00 -0.17 -0.25 0.00 17 1 0.13 -0.28 0.00 -0.02 0.04 0.00 0.42 -0.85 0.00 18 1 -0.03 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3237.7769 3913.8798 3954.9636 Red. masses -- 1.0912 1.0653 1.0659 Frc consts -- 6.7397 9.6145 9.8235 IR Inten -- 4.1962 106.7011 52.4510 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 8 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 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.56 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 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 -0.06 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 1.00 -0.03 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.41 -0.91 0.00 16 1 -0.01 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.02 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 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 8 and mass 15.99491 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 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 152.06447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 544.725103324.255013857.50246 X 0.99989 0.01455 0.00001 Y -0.01455 0.99989 0.00000 Z -0.00001 0.00000 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) 0.15900 0.02606 0.02245 Rotational constants (GHZ): 3.31312 0.54290 0.46785 Zero-point vibrational energy 417819.3 (Joules/Mol) 99.86120 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.62 90.77 167.51 207.94 314.47 (Kelvin) 386.08 422.93 447.06 601.27 609.30 689.29 718.05 738.69 777.15 838.97 934.80 957.44 978.29 1093.18 1202.77 1211.47 1233.94 1399.85 1427.83 1441.80 1488.10 1502.58 1588.95 1639.00 1666.53 1693.77 1743.11 1753.24 1868.68 1916.45 1938.30 2014.37 2045.15 2110.84 2127.99 2155.24 2172.93 2268.32 2363.28 2423.85 4371.63 4467.24 4551.07 4552.61 4565.59 4591.86 4658.43 5631.19 5690.30 Zero-point correction= 0.159139 (Hartree/Particle) Thermal correction to Energy= 0.169492 Thermal correction to Enthalpy= 0.170437 Thermal correction to Gibbs Free Energy= 0.122480 Sum of electronic and zero-point Energies= -522.596417 Sum of electronic and thermal Energies= -522.586063 Sum of electronic and thermal Enthalpies= -522.585119 Sum of electronic and thermal Free Energies= -522.633075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.358 38.917 100.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.325 Vibrational 104.581 32.956 29.640 Vibration 1 0.594 1.982 5.437 Vibration 2 0.597 1.972 4.358 Vibration 3 0.608 1.936 3.159 Vibration 4 0.616 1.909 2.743 Vibration 5 0.646 1.813 1.971 Vibration 6 0.673 1.731 1.607 Vibration 7 0.689 1.685 1.451 Vibration 8 0.700 1.653 1.358 Vibration 9 0.781 1.431 0.899 Vibration 10 0.786 1.419 0.880 Vibration 11 0.836 1.296 0.713 Vibration 12 0.855 1.252 0.660 Vibration 13 0.868 1.220 0.625 Vibration 14 0.895 1.161 0.565 Vibration 15 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.460302D-56 -56.336957 -129.720637 Total V=0 0.727318D+17 16.861725 38.825556 Vib (Bot) 0.660102D-70 -70.180389 -161.596318 Vib (Bot) 1 0.565889D+01 0.752732 1.733229 Vib (Bot) 2 0.327195D+01 0.514807 1.185386 Vib (Bot) 3 0.175670D+01 0.244698 0.563438 Vib (Bot) 4 0.140515D+01 0.147724 0.340146 Vib (Bot) 5 0.905544D+00 -0.043090 -0.099219 Vib (Bot) 6 0.720826D+00 -0.142169 -0.327357 Vib (Bot) 7 0.649150D+00 -0.187655 -0.432092 Vib (Bot) 8 0.608301D+00 -0.215881 -0.497085 Vib (Bot) 9 0.420838D+00 -0.375885 -0.865507 Vib (Bot) 10 0.413519D+00 -0.383505 -0.883053 Vib (Bot) 11 0.349371D+00 -0.456713 -1.051621 Vib (Bot) 12 0.329592D+00 -0.482023 -1.109899 Vib (Bot) 13 0.316289D+00 -0.499916 -1.151100 Vib (Bot) 14 0.293275D+00 -0.532725 -1.226645 Vib (Bot) 15 0.260507D+00 -0.584180 -1.345125 Vib (V=0) 0.104302D+04 3.018292 6.949875 Vib (V=0) 1 0.618094D+01 0.791055 1.821471 Vib (V=0) 2 0.380993D+01 0.580917 1.337611 Vib (V=0) 3 0.232647D+01 0.366698 0.844353 Vib (V=0) 4 0.199146D+01 0.299172 0.688868 Vib (V=0) 5 0.153441D+01 0.185942 0.428148 Vib (V=0) 6 0.137726D+01 0.139017 0.320098 Vib (V=0) 7 0.131939D+01 0.120372 0.277167 Vib (V=0) 8 0.128742D+01 0.109720 0.252640 Vib (V=0) 9 0.115353D+01 0.062030 0.142829 Vib (V=0) 10 0.114884D+01 0.060261 0.138756 Vib (V=0) 11 0.110997D+01 0.045310 0.104331 Vib (V=0) 12 0.109886D+01 0.040942 0.094272 Vib (V=0) 13 0.109164D+01 0.038080 0.087682 Vib (V=0) 14 0.107966D+01 0.033289 0.076650 Vib (V=0) 15 0.106379D+01 0.026858 0.061842 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737050D+08 7.867497 18.115581 Rotational 0.946096D+06 5.975935 13.760100 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001793 0.000014219 -0.000011332 2 8 -0.000010448 -0.000005062 0.000000096 3 6 0.000011661 -0.000011512 0.000014597 4 6 -0.000015129 0.000010007 -0.000013623 5 6 0.000010364 -0.000001733 0.000002024 6 6 -0.000007194 -0.000000160 0.000005915 7 6 -0.000010015 0.000002012 -0.000010779 8 6 0.000019560 0.000006469 -0.000000709 9 1 -0.000000845 0.000003047 0.000006048 10 1 0.000004452 -0.000001557 0.000004397 11 5 -0.000001224 -0.000020060 0.000003524 12 8 0.000003100 -0.000002636 0.000002287 13 1 0.000000582 -0.000004088 0.000004086 14 8 -0.000002421 0.000004603 -0.000002910 15 1 -0.000007731 -0.000009831 -0.000000288 16 1 -0.000000924 -0.000000074 0.000002909 17 1 -0.000002713 0.000002317 -0.000002582 18 1 0.000003937 0.000003588 -0.000004125 19 1 0.000002911 0.000003209 0.000000209 20 1 0.000003870 0.000007241 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020060 RMS 0.000007330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014351 RMS 0.000003914 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 --- 0.00188 0.00295 0.01136 0.01193 0.01340 Eigenvalues --- 0.01605 0.01729 0.01988 0.02087 0.02237 Eigenvalues --- 0.02446 0.02782 0.02872 0.03264 0.03998 Eigenvalues --- 0.08603 0.08684 0.10708 0.11046 0.11535 Eigenvalues --- 0.11680 0.12225 0.12909 0.13325 0.16178 Eigenvalues --- 0.17706 0.18479 0.18757 0.19036 0.19394 Eigenvalues --- 0.19664 0.20328 0.22382 0.27692 0.29859 Eigenvalues --- 0.33401 0.33427 0.34507 0.35039 0.35381 Eigenvalues --- 0.35657 0.35981 0.36952 0.39037 0.39289 Eigenvalues --- 0.41059 0.42875 0.46552 0.47989 0.49249 Eigenvalues --- 0.51991 0.55336 0.56433 0.58307 Angle between quadratic step and forces= 71.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055394 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66962 0.00001 0.00000 0.00004 0.00004 2.66965 R2 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367 R3 2.06591 0.00000 0.00000 0.00000 0.00000 2.06592 R4 2.06593 0.00000 0.00000 -0.00001 -0.00001 2.06592 R5 2.56038 0.00001 0.00000 0.00004 0.00004 2.56042 R6 2.63813 -0.00001 0.00000 -0.00004 -0.00004 2.63809 R7 2.63113 0.00001 0.00000 0.00003 0.00003 2.63116 R8 2.60708 0.00001 0.00000 0.00003 0.00003 2.60711 R9 2.04528 0.00000 0.00000 0.00000 0.00000 2.04528 R10 2.64714 -0.00001 0.00000 -0.00002 -0.00002 2.64712 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.63419 0.00000 0.00000 0.00002 0.00002 2.63421 R13 2.94842 0.00000 0.00000 0.00000 0.00000 2.94842 R14 2.62549 -0.00001 0.00000 -0.00004 -0.00004 2.62545 R15 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 R16 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R17 2.57603 0.00001 0.00000 0.00001 0.00001 2.57604 R18 2.58621 -0.00001 0.00000 -0.00002 -0.00002 2.58619 R19 1.81795 0.00000 0.00000 0.00000 0.00000 1.81795 R20 1.81191 0.00001 0.00000 0.00001 0.00001 1.81192 A1 1.85182 0.00000 0.00000 -0.00002 -0.00002 1.85181 A2 1.93854 0.00000 0.00000 -0.00001 -0.00001 1.93853 A3 1.93855 0.00000 0.00000 0.00000 0.00000 1.93854 A4 1.91122 0.00000 0.00000 0.00003 0.00003 1.91125 A5 1.91124 0.00000 0.00000 0.00001 0.00001 1.91124 A6 1.91149 0.00000 0.00000 0.00000 0.00000 1.91149 A7 2.05353 0.00000 0.00000 -0.00001 -0.00001 2.05353 A8 2.02106 0.00000 0.00000 0.00000 0.00000 2.02106 A9 2.17088 0.00000 0.00000 -0.00001 -0.00001 2.17087 A10 2.09124 0.00000 0.00000 0.00002 0.00002 2.09125 A11 2.08986 0.00000 0.00000 -0.00001 -0.00001 2.08984 A12 2.06722 0.00000 0.00000 0.00001 0.00001 2.06723 A13 2.12611 0.00000 0.00000 0.00000 0.00000 2.12611 A14 2.12736 0.00000 0.00000 -0.00001 -0.00001 2.12735 A15 2.05214 0.00001 0.00000 0.00003 0.00003 2.05217 A16 2.10369 0.00000 0.00000 -0.00002 -0.00002 2.10366 A17 2.04423 0.00000 0.00000 0.00002 0.00002 2.04425 A18 2.14744 -0.00001 0.00000 -0.00005 -0.00005 2.14739 A19 2.09151 0.00000 0.00000 0.00003 0.00003 2.09154 A20 2.13185 0.00000 0.00000 -0.00001 -0.00001 2.13184 A21 2.07325 0.00000 0.00000 -0.00002 -0.00002 2.07322 A22 2.07809 0.00000 0.00000 0.00004 0.00004 2.07812 A23 2.08184 0.00000 0.00000 0.00000 0.00000 2.08184 A24 2.11405 0.00000 0.00000 -0.00002 -0.00002 2.11403 A25 2.08730 0.00000 0.00000 0.00002 0.00002 2.08732 A26 2.06785 0.00000 0.00000 -0.00001 -0.00001 2.06783 A27 2.16625 0.00000 0.00000 0.00000 0.00000 2.16625 A28 2.04909 0.00000 0.00000 0.00001 0.00001 2.04910 A29 1.95400 0.00000 0.00000 0.00003 0.00003 1.95403 A30 1.99517 0.00000 0.00000 0.00000 0.00000 1.99516 D1 -3.14032 0.00000 0.00000 -0.00108 -0.00108 -3.14140 D2 -1.06472 0.00000 0.00000 -0.00107 -0.00107 -1.06579 D3 1.06725 0.00000 0.00000 -0.00108 -0.00108 1.06617 D4 3.14086 0.00000 0.00000 0.00054 0.00054 3.14140 D5 -0.00070 0.00000 0.00000 0.00051 0.00051 -0.00019 D6 -3.14139 0.00000 0.00000 -0.00018 -0.00018 -3.14157 D7 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00001 D8 0.00018 0.00000 0.00000 -0.00016 -0.00016 0.00002 D9 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D10 3.14137 0.00000 0.00000 0.00020 0.00020 3.14157 D11 -0.00034 0.00000 0.00000 0.00032 0.00032 -0.00002 D12 -0.00019 0.00000 0.00000 0.00018 0.00018 -0.00001 D13 3.14128 0.00000 0.00000 0.00030 0.00030 3.14157 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D17 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D18 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00001 D19 3.14132 0.00000 0.00000 0.00026 0.00026 3.14157 D20 3.14145 0.00000 0.00000 0.00014 0.00014 3.14158 D21 -0.00031 0.00000 0.00000 0.00029 0.00029 -0.00002 D22 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00002 D23 -3.14149 0.00000 0.00000 -0.00009 -0.00009 -3.14158 D24 -3.14134 0.00000 0.00000 -0.00023 -0.00023 -3.14157 D25 0.00025 0.00000 0.00000 -0.00023 -0.00023 0.00002 D26 3.14147 0.00000 0.00000 0.00006 0.00006 3.14153 D27 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00008 D28 -0.00029 0.00000 0.00000 0.00021 0.00021 -0.00007 D29 3.14129 0.00000 0.00000 0.00022 0.00022 3.14151 D30 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D31 -3.14142 0.00000 0.00000 -0.00017 -0.00017 -3.14159 D32 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D33 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D34 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D35 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D36 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D37 3.14144 0.00000 0.00000 0.00013 0.00013 3.14156 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002065 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-1.273796D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RM062X\6-311+G(2d,p)\C7H9B1O3\ZDANOVSKAIA\18 -May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6- 311+G(2d,p) Freq\\14. (4-methoxyphenyl)-boronic acid\\0,1\C,-0.1812296 741,0.4574837404,0.1474442866\O,0.1992578098,-0.5569098887,1.054062640 6\C,1.363950021,-0.394505758,1.7270111907\C,1.7017156797,-1.4191629026 ,2.6129646982\C,2.8708037056,-1.3368756299,3.3408215877\C,3.7423034461 ,-0.2468082871,3.2204013946\C,3.3798176006,0.7612075235,2.3284292533\C ,2.2085055791,0.7030904734,1.583484654\H,1.9678785347,1.5080371856,0.9 036041563\H,4.0347189722,1.6172943434,2.2139975916\B,5.0704552648,-0.1 260414931,4.0301970123\O,5.8497261384,0.9761610967,3.8401104878\H,6.64 27330441,0.9541975159,4.3842922885\O,5.5102125267,-1.0612741909,4.9273 734554\H,4.9288033973,-1.8172272844,5.026557465\H,3.0991458245,-2.1536 470884,4.0197032324\H,1.0291612836,-2.261925545,2.7069510429\H,-1.1290 184193,0.1403022571,-0.2793249837\H,-0.3137269249,1.4137043846,0.66052 12865\H,0.5585530011,0.5700004987,-0.6495730112\\Version=EM64L-G09RevD .01\State=1-A\HF=-522.7555555\RMSD=3.484e-09\RMSF=7.330e-06\ZeroPoint= 0.159139\Thermal=0.1694923\Dipole=-0.4179613,-0.0071011,-0.2737592\Dip oleDeriv=0.3981013,-0.092845,0.1313271,-0.368887,0.4644567,-0.3579734, 0.3089899,-0.1737174,0.609116,-1.4446266,0.137288,-0.8729079,0.0871408 ,-0.4613165,0.1815215,-0.8405842,0.2148658,-0.9692237,1.3286854,-0.052 5919,0.8551684,0.1379956,0.1234181,0.0760026,0.7324355,-0.0511373,0.62 04925,-0.2940079,0.0458458,-0.1184246,0.2786302,-0.0538143,0.1171051,- 0.2683819,-0.0383673,-0.315319,0.2125642,0.0981516,0.1630151,0.1506754 ,0.1023391,-0.046666,0.1290325,-0.0817357,0.0125987,-0.7169703,-0.0221 51,-0.3501814,-0.0761131,-0.3377462,0.0564063,-0.3153628,0.092468,-0.4 416489,0.1565078,0.0110108,0.1735299,-0.0141346,0.0736299,-0.1304089,0 .1897494,-0.1135607,0.0859351,-0.4169795,0.0308925,-0.1916009,-0.24937 57,-0.0964121,-0.2074054,-0.0109919,-0.0203475,-0.1539463,0.0826505,0. 006738,-0.0452357,0.0272903,0.0352717,0.0882238,-0.0584671,0.0745271,0 .0567148,0.0675676,-0.053721,0.0007637,-0.0559086,0.0195615,0.0263001, 0.0021664,0.0277568,0.1018451,1.8107719,0.2058283,0.7349456,0.3762609, 1.3143112,-0.2659824,0.6251829,-0.3798465,1.1749294,-1.093591,-0.40439 32,-0.125621,-0.5518791,-0.9432988,-0.0926498,-0.0306164,0.0058538,-0. 5394254,0.3265345,0.0454638,-0.0309772,0.0717095,0.331903,0.0460409,-0 .0479018,0.028511,0.2785823,-0.7869173,0.2226466,-0.3347719,0.2061794, -0.8628601,0.371295,-0.3242384,0.3823034,-0.9640655,0.285117,-0.105147 6,0.0565263,-0.1101483,0.2866059,-0.0636721,0.0597951,-0.0603202,0.380 8791,0.0651752,0.0368361,-0.0569157,0.038713,-0.0218654,0.1139862,-0.0 581431,0.1127018,0.0033721,0.0437468,-0.0683498,-0.0258955,-0.0693416, 0.0349722,0.0268395,-0.0251941,0.0275064,0.1139036,-0.0666584,-0.01077 84,-0.0997432,-0.0550427,0.0589091,-0.0143025,-0.0712211,0.0151624,0.0 362571,0.064207,-0.0133547,0.0028318,0.1003423,-0.0880975,0.0202286,-0 .0043619,-0.0907975,-0.0344018,-0.0218782,-0.017369,0.134167,0.0758931 ,0.0200325,0.0551108,0.0081129,0.0281737,-0.056595\Polar=123.1221549,7 .2066949,96.1973939,34.7068168,-15.8107383,97.5739916\PG=C01 [X(C7H9B1 O3)]\NImag=0\\0.61156620,0.03735328,0.53340659,-0.00090712,0.05297571, 0.54223978,-0.08780110,0.02921823,-0.03707536,0.38364106,0.00397012,-0 .17450324,0.07607440,0.00668963,0.30819864,-0.02083840,0.09293932,-0.1 3408237,0.20447476,-0.14828798,0.30277044,-0.02265835,0.01236373,-0.01 979406,-0.23785964,-0.02750868,-0.11012132,0.56438925,0.02892989,0.004 27792,0.01340195,-0.05600802,-0.10289696,-0.00098821,0.12401498,0.5944 6452,-0.03045574,0.00233699,-0.02673887,-0.09180373,0.01804206,-0.1192 4810,0.18469023,-0.19197323,0.41510403,-0.00190748,-0.00414716,-0.0006 3600,-0.02531148,0.03509922,-0.04441447,-0.11322073,-0.02008585,-0.015 06138,0.60846866,-0.00390756,0.00172695,-0.00176291,0.01047306,0.00991 487,0.00533464,0.03759182,-0.22992950,0.12734523,0.16688559,0.58556293 ,-0.00078440,-0.00192643,0.00375423,-0.02854073,0.02177425,-0.02576222 ,-0.05224566,0.08881822,-0.16340469,0.21479767,-0.18484718,0.38840000, -0.00015895,-0.00023520,-0.00104524,0.00772775,-0.00510137,0.00526869, -0.00042564,0.07448164,-0.04948933,-0.28658735,-0.05735256,-0.11452675 ,0.56117075,0.00069054,0.00024876,0.00135076,0.00014132,-0.00570806,0. 00685054,0.02765267,0.04152184,-0.00714477,-0.00272300,-0.11752471,0.0 3540615,0.10669682,0.57755947,-0.00164101,0.00073212,0.00006145,0.0018 8560,0.00334861,0.00387753,-0.01929897,0.02413412,-0.02666163,-0.14974 630,-0.00108546,-0.15910541,0.21062034,-0.20885014,0.41820482,0.001063 17,-0.00248251,0.00231626,-0.01073011,0.00110818,-0.00702484,0.0039813 6,-0.01186940,0.01471857,-0.03634567,-0.01656831,-0.02131103,-0.183775 98,-0.12553445,0.00128499,0.51976535,0.00014900,0.00055933,-0.00026602 ,-0.00098521,0.00371351,-0.00388479,-0.01091051,-0.06456462,0.03007557 ,-0.05536576,0.02511726,-0.04572846,-0.08560576,-0.22491316,0.04614269 ,0.11941921,0.53470470,0.00062113,-0.00202594,0.00170727,-0.00567612,- 0.00248026,-0.00347052,0.01410589,0.02943612,-0.01616011,0.00369678,-0 .01981744,0.02679499,-0.02445683,0.01947566,-0.09347373,0.18318785,-0. 18084341,0.36939004,0.00002650,0.00116117,-0.00110204,0.00570500,0.000 47526,-0.00119069,-0.04029560,-0.06409649,0.01330566,-0.03069674,0.017 17304,-0.02837240,0.04823452,0.00770781,0.02236412,-0.12351497,0.00462 280,-0.04045836,0.57539860,0.00121544,-0.00134586,0.00203426,-0.004979 32,-0.00523602,0.00458080,-0.01837534,0.03001066,-0.03055918,0.0203131 0,-0.01405785,0.01953857,-0.03032120,-0.04902167,0.01606261,0.04660261 ,-0.21739942,0.12782476,0.15220925,0.59132720,-0.00113694,0.00200367,- 0.00148726,0.00233230,0.00821600,0.00327381,-0.01616620,-0.06109595,0. 03022814,-0.03039646,0.01744116,-0.03634010,0.04687707,0.04146002,0.01 189784,-0.06751951,0.09979011,-0.17685082,0.18726692,-0.18402121,0.391 91209,-0.00131911,-0.00697271,0.00455820,-0.03715637,-0.03257162,-0.01 038561,-0.17309398,-0.06660832,-0.02692271,0.04704651,-0.02696243,0.04 266046,-0.05378051,-0.03013648,-0.01320322,0.00062679,0.06040150,-0.04 662342,-0.26619995,-0.05048812,-0.10336655,0.55545100,0.00051335,0.000 86288,-0.00112644,-0.01386562,0.00318636,-0.00496118,-0.12284614,-0.24 538753,0.03199209,0.00675838,-0.03611874,0.03373891,-0.02537028,-0.018 84746,-0.00797668,0.02055553,0.03340038,0.00002091,0.00488715,-0.11602 708,0.03761606,0.11030585,0.59264389,-0.00025917,-0.00612588,0.0023498 9,-0.02246136,-0.01745644,0.00612490,0.00933395,0.06956348,-0.10709914 ,0.02092057,0.01120795,0.01595306,-0.01627120,-0.01116142,-0.00860640, -0.02094044,0.02663498,-0.01902774,-0.13905831,0.00063365,-0.15603625, 0.21564218,-0.22711922,0.41664973,-0.00337278,-0.00164848,-0.00085683, -0.00032816,0.00257334,-0.00009151,0.01015770,-0.01244127,0.01262021,- 0.00091986,-0.00434719,-0.00154874,-0.00125548,-0.00071475,-0.00001802 ,-0.00233519,-0.00219923,-0.00506901,-0.00170364,0.02150583,-0.0164113 4,-0.06622655,0.04015822,-0.04767924,0.06878960,0.00065883,-0.00065897 ,0.00054534,0.00125173,0.00049816,-0.00120966,0.00864269,-0.01289071,0 .01619794,-0.00473183,-0.00164587,0.00150798,-0.00093753,-0.00021432,- 0.00083512,-0.00199101,0.00322785,0.00134564,-0.00063538,0.00490203,-0 .00222770,0.03912610,-0.21541989,0.14337923,-0.04374425,0.22247915,-0. 00234843,-0.00098840,-0.00141395,0.00076309,-0.00032522,-0.00195310,-0 .00097854,0.00210178,0.00126553,-0.00130167,0.00176496,0.00358705,0.00 012729,-0.00068563,-0.00001120,-0.00520316,0.00120298,0.00312352,-0.00 213516,0.01256176,-0.00742073,-0.04701253,0.14407467,-0.15794897,0.057 74158,-0.15685167,0.16429875,0.00019028,-0.00033544,0.00034752,-0.0012 6474,-0.00103172,0.00008902,-0.00113002,-0.00068904,-0.00553187,-0.000 57700,0.00086482,-0.00026239,0.00215012,0.00054371,-0.00360792,0.00857 847,0.00634176,-0.00038463,-0.15496927,-0.13617316,0.01108483,-0.01101 746,-0.02099574,0.00303375,-0.00023660,0.00134014,0.00179609,0.1592399 1,0.00000978,-0.00008757,0.00005825,0.00008924,0.00001800,-0.00021048, -0.00079966,0.00310821,0.00250093,0.00086327,0.00008322,-0.00013381,0. 00044687,-0.00078830,0.00533666,-0.01378434,-0.01363777,0.00153986,-0. 13530649,-0.22717940,0.03019385,0.00081573,0.00353282,0.00129978,0.000 91418,-0.00041870,-0.00183904,0.14790498,0.23741380,0.00012577,-0.0001 7239,0.00018766,-0.00063484,-0.00095869,-0.00020662,-0.00546143,0.0025 7055,0.00251095,-0.00026412,-0.00013148,-0.00111091,-0.00354298,0.0054 0373,0.00117633,0.01259051,0.01497708,0.00178845,0.01051953,0.02961781 ,-0.05221275,-0.01102089,-0.01326738,0.00589555,0.00207060,-0.00155543 ,-0.00183293,-0.00681956,-0.03703772,0.04603049,-0.00120113,0.00297808 ,-0.00256821,0.00939801,-0.00015877,0.00677358,-0.00762036,-0.00157323 ,-0.00392592,0.00476163,-0.00471643,0.00258123,-0.01675889,-0.00899962 ,-0.00543121,-0.16307869,-0.01116299,-0.06122636,-0.00589627,0.0092918 8,-0.01045467,0.00691543,0.00124892,-0.00014389,0.00077363,-0.00031805 ,0.00036809,-0.00011053,-0.00060726,0.00237052,0.46315857,-0.00001543, 0.00050422,-0.00048080,0.00128034,-0.00029063,0.00065890,-0.00169343,- 0.00373863,0.00113682,-0.00551669,-0.00272683,0.00158093,-0.01412089,0 .00456378,-0.01234323,-0.01111416,-0.07328614,0.00068605,0.01632909,0. 00855574,0.00590129,0.00255005,-0.00139989,0.00642422,0.00092830,0.000 21984,0.00081935,0.00194133,-0.00244305,0.00089221,0.11493722,0.521570 17,-0.00064190,0.00151908,-0.00163309,0.00585175,-0.00030096,0.0035075 4,-0.00385271,0.00121577,-0.00357633,0.00310246,0.00211612,0.00615022, -0.00212812,-0.00892220,0.00438182,-0.06126550,0.00065061,-0.10206904, -0.01498891,0.00119809,-0.01000382,-0.00097986,0.00555637,0.00168758,- 0.00043472,-0.00001276,0.00024727,0.00072610,-0.00081105,-0.00206346,0 .13641985,-0.16405170,0.34512480,0.00045165,-0.00118520,0.00110755,-0. 00363905,0.00031862,-0.00271914,0.00259657,-0.00069292,0.00227188,-0.0 0262924,0.00003694,-0.00149215,-0.00076487,0.00371979,-0.00369361,-0.0 1982174,-0.02512140,-0.00296208,-0.00085091,-0.00274796,0.00154267,-0. 00056377,-0.00077400,0.00003926,-0.00021019,0.00011172,-0.00017812,-0. 00116804,-0.00005823,-0.00067051,-0.16620438,-0.14476963,0.01528542,0. 54296624,0.00032617,-0.00093501,0.00077845,-0.00263070,0.00040721,-0.0 0193715,0.00212755,-0.00007452,0.00137982,-0.00092615,0.00100061,-0.00 154115,0.00052119,0.00167293,0.00002541,-0.01288633,-0.00098839,-0.002 26350,0.00035989,-0.00374117,0.00232444,-0.00123056,0.00010275,-0.0008 0881,-0.00025471,0.00002446,-0.00021913,0.00007083,0.00054823,-0.00037 550,-0.11834196,-0.24121302,0.04464826,0.15711891,0.32149928,0.0001342 6,-0.00023061,0.00017408,-0.00082017,0.00003178,-0.00044170,0.00045536 ,-0.00050322,0.00049084,-0.00087196,-0.00089821,-0.00043417,-0.0016318 0,0.00216353,-0.00131132,-0.01085370,-0.01044230,0.00833508,-0.0004606 7,0.00024809,-0.00097710,0.00033369,-0.00050394,0.00067118,0.00005812, 0.00002570,-0.00002919,-0.00075404,-0.00046239,-0.00031430,-0.00175933 ,0.02698647,-0.06794566,0.23771828,-0.07936686,0.24571787,-0.00004360, 0.00011680,-0.00013910,0.00038740,-0.00000778,0.00030946,-0.00024068,0 .00000702,-0.00025976,0.00000534,-0.00032138,0.00050456,-0.00053567,0. 00012182,-0.00081667,0.00133603,-0.00335987,0.00050596,0.00039590,-0.0 0001379,0.00024932,0.00007437,0.00018711,0.00002681,0.00001100,-0.0000 1804,0.00000087,-0.00006104,0.00013113,0.00001812,-0.02273494,-0.00278 882,-0.01529867,-0.36725550,-0.00745951,-0.23138047,0.38703815,-0.0000 3969,0.00009754,-0.00005577,0.00021669,-0.00003023,0.00011988,-0.00013 334,-0.00003668,0.00002581,0.00000811,-0.00037902,-0.00003397,-0.00068 941,0.00048788,-0.00040771,-0.00189218,-0.00231391,0.00269206,0.000254 45,-0.00021223,0.00032988,0.00024400,0.00018129,-0.00004809,0.00000958 ,0.00000054,0.00002353,0.00001445,0.00027337,-0.00030500,-0.03047311,- 0.00004068,-0.01850524,0.02124642,-0.03047061,0.02492171,0.00744260,0. 03171311,-0.00003826,0.00004877,-0.00000487,0.00016494,-0.00002997,0.0 0006089,-0.00016940,0.00011965,-0.00004871,0.00029220,-0.00025395,-0.0 0008103,-0.00029411,0.00013390,0.00028678,-0.00043998,0.00171119,0.002 42292,0.00007658,0.00015080,-0.00000991,-0.00001002,-0.00008620,-0.000 09741,-0.00001695,0.00000506,0.00001251,0.00009337,-0.00022697,-0.0000 0604,0.00255710,-0.00000331,0.00455747,-0.24989541,0.00573663,-0.18456 594,0.24639973,-0.00827140,0.18119239,0.00030756,-0.00083771,0.0007389 4,-0.00260737,0.00008846,-0.00184351,0.00224018,0.00115089,0.00086099, -0.00001104,0.00062611,-0.00054964,0.00140160,0.00145801,0.00059383,-0 .00126535,0.01699440,-0.02296020,-0.00347730,-0.00429369,-0.00082749,- 0.00200098,0.00085972,-0.00103698,-0.00057083,0.00007505,-0.00022741,0 .00013225,0.00012824,-0.00037570,-0.10745612,0.03438295,-0.06384840,0. 01489662,-0.01858535,0.01373155,0.00182936,0.00335442,0.00117169,0.316 61142,-0.00024882,0.00043674,-0.00044178,0.00190384,0.00028238,0.00113 362,-0.00159369,-0.00028968,-0.00098050,0.00155762,0.00077143,0.000676 52,-0.00236931,-0.00525967,0.00123084,0.00354284,0.00502352,0.00989064 ,-0.00063364,0.00128630,-0.00002584,0.00110380,0.00073825,-0.00056195, 0.00015391,-0.00009606,-0.00003028,-0.00052455,0.00053667,-0.00032855, 0.06332240,-0.18595207,0.13317112,-0.00788534,-0.04910710,0.03433046,0 .00536003,0.00093181,0.00094256,0.20146755,0.57409319,0.00036034,-0.00 083592,0.00078761,-0.00301646,-0.00007866,-0.00189443,0.00263155,0.000 85206,0.00104776,-0.00115123,0.00005519,-0.00059658,0.00306236,0.00378 941,-0.00128927,-0.01428118,0.01888354,-0.00503673,-0.00318962,-0.0024 7231,0.00136430,-0.00119498,-0.00072394,-0.00160850,-0.00027898,-0.000 08296,-0.00043501,0.00004554,0.00010757,0.00053142,-0.08251792,0.11383 267,-0.17368582,0.00682966,0.02717903,-0.00068071,-0.00012194,-0.00039 861,-0.00298601,0.06122037,-0.21604333,0.21079365,-0.00002706,0.000146 73,-0.00012493,0.00027358,-0.00023210,0.00033480,-0.00001237,0.0001045 2,-0.00029099,-0.00042936,-0.00083617,0.00076926,0.00041512,0.00330040 ,-0.00201719,-0.00202357,0.00056882,0.00019897,-0.00019821,-0.00018920 ,0.00001383,0.00010423,-0.00022228,0.00014699,0.00000290,-0.00003146,- 0.00000530,0.00003595,-0.00009951,0.00013562,0.00630202,0.00857342,0.0 0013283,0.00245477,0.00158921,-0.00361802,-0.00016405,0.00056421,0.000 12931,-0.21963657,-0.26563495,0.03176478,0.21475345,0.00007961,-0.0001 9833,0.00019290,-0.00072543,-0.00003921,-0.00046170,0.00057671,0.00050 835,0.00026475,0.00011330,-0.00030063,-0.00022846,0.00058420,0.0017145 2,-0.00055342,-0.00003150,0.00079114,-0.00238264,-0.00054403,-0.000750 83,0.00009592,-0.00055241,-0.00005742,-0.00026819,-0.00010667,0.000010 51,-0.00005129,0.00000636,-0.00000747,-0.00003680,-0.01700061,-0.02185 343,0.00133485,0.00053719,0.00045199,0.00415392,0.00078251,-0.00006304 ,-0.00001824,-0.23763111,-0.34512680,0.05693637,0.25469689,0.36424656, -0.00008189,0.00023808,-0.00018935,0.00065370,-0.00013268,0.00051759,- 0.00059494,-0.00004981,-0.00004346,0.00015647,-0.00086430,-0.00011041, -0.00026646,0.00126401,-0.00074241,0.00058507,-0.00198117,-0.00120018, 0.00024391,0.00033355,-0.00008866,0.00035976,-0.00004844,0.00036982,0. 00004320,-0.00000119,0.00007087,0.00006740,-0.00010757,0.00004342,0.01 663312,0.01842190,-0.00294249,-0.00293973,0.00485556,0.00123811,-0.000 01136,-0.00016382,-0.00080402,0.01369821,0.03822637,-0.02623677,-0.026 86828,-0.05892963,0.02914355,-0.00032800,-0.00021653,0.00012613,-0.000 39983,0.00134325,-0.00117823,-0.00176375,-0.00299124,-0.00480078,-0.00 192811,0.02156219,-0.01821894,-0.06758358,0.03584693,-0.04212825,0.009 25954,-0.01192673,0.01247890,-0.00050094,-0.00502053,-0.00162095,-0.00 116170,-0.00028406,-0.00003694,-0.00018040,0.00029574,0.00036707,0.000 40854,-0.00076915,0.00063465,-0.00062108,0.00009212,0.00141879,0.00027 068,0.00030858,-0.00010731,0.00001837,-0.00009141,-0.00005821,-0.00026 327,0.00026227,0.00004914,-0.00182450,-0.00069445,-0.00172047,0.066979 67,-0.00001571,0.00007607,-0.00025822,0.00032020,-0.00003131,0.0002789 1,-0.00250983,0.00334715,0.00152161,-0.00170801,0.00381978,-0.00067608 ,0.03918683,-0.20842438,0.13529631,0.00682847,-0.01328794,0.01446885,- 0.00538115,-0.00162228,0.00181398,-0.00040311,-0.00001806,-0.00079419, 0.00030730,-0.00024760,-0.00028934,0.00046449,-0.00078015,0.00094336,0 .00244341,-0.00260955,0.00148910,-0.00025714,0.00059625,-0.00047045,-0 .00017736,-0.00010799,0.00007591,0.00057954,0.00188382,-0.00120620,-0. 00227106,0.00062550,-0.00100976,-0.03880536,0.21732242,-0.00000306,-0. 00039216,-0.00005827,-0.00052010,0.00096268,-0.00089725,-0.00511091,0. 00120321,0.00412138,-0.00321725,0.01486909,-0.00719100,-0.04428428,0.1 3305802,-0.15442993,0.00039314,0.00194551,0.00109446,-0.00138846,0.002 05447,0.00451870,0.00003755,-0.00071585,-0.00034605,0.00035943,-0.0002 9744,-0.00058341,-0.00016070,0.00011867,0.00001765,-0.00009567,-0.0000 8305,-0.00284512,0.00025764,-0.00009177,0.00036488,-0.00000283,0.00013 339,0.00010579,-0.00015637,-0.00141821,0.00022159,-0.00070337,0.000044 94,0.00091531,0.05273383,-0.14955513,0.15708334,-0.00006568,0.00022242 ,0.00024394,-0.00031852,0.00066033,0.00159015,0.00770077,0.00584496,-0 .00214674,-0.15800169,-0.14083066,0.00794143,-0.01082304,-0.02069195,0 .00451828,-0.00152263,-0.00061114,-0.00575849,-0.00033594,0.00082443,- 0.00024415,0.00133185,0.00031681,-0.00264711,0.00025172,0.00046885,-0. 00011522,-0.00021401,0.00011955,0.00035717,0.00049950,-0.00091567,0.00 052918,-0.00054287,-0.00012129,-0.00016262,-0.00005627,-0.00003733,0.0 0003603,-0.00017035,0.00024044,-0.00024563,-0.00003021,-0.00010468,0.0 0004318,-0.00035834,0.00138751,0.00187079,0.16265544,0.00045459,-0.000 12926,-0.00002975,0.00029101,0.00079731,-0.00246948,-0.01737463,-0.013 64448,0.00058978,-0.13922922,-0.22479066,0.02998593,0.00120639,0.00346 734,0.00010494,-0.00102586,0.00336215,0.00210244,0.00121133,-0.0000652 2,0.00035772,0.00085052,-0.00136370,0.00466276,-0.00077670,-0.00073054 ,-0.00006629,0.00015010,-0.00020788,-0.00032263,0.00012299,0.00024065, 0.00030846,-0.00000895,-0.00008349,-0.00006991,0.00003608,-0.00001015, -0.00001718,-0.00007793,0.00000700,-0.00007915,0.00002540,-0.00001254, 0.00002912,0.00091509,-0.00048457,-0.00197575,0.15330345,0.23346237,0. 00009454,-0.00018398,-0.00046343,0.00182819,-0.00222337,-0.00068385,0. 01281613,0.01610273,0.00345666,0.00691434,0.02891434,-0.04800421,-0.00 960085,-0.01452311,0.00532912,-0.00548964,0.00238249,0.00248468,-0.000 49119,0.00009816,-0.00115691,-0.00299193,0.00430421,0.00021640,0.00068 714,0.00076517,-0.00006298,0.00033757,-0.00034327,-0.00041755,-0.00014 110,-0.00038512,0.00074548,-0.00023451,-0.00014476,-0.00024603,-0.0000 1130,-0.00006622,-0.00003904,-0.00004026,0.00013354,-0.00014794,-0.000 04066,-0.00005783,0.00001630,0.00217511,-0.00165972,-0.00197568,-0.005 84705,-0.03295437,0.04080468,-0.26005295,-0.07401255,-0.09115311,-0.00 903759,0.00156075,-0.00730180,0.00208760,0.00135410,0.00021932,-0.0003 9857,-0.00019346,-0.00028603,0.00001269,0.00013324,-0.00008798,-0.0002 1094,0.00006108,-0.00011458,0.00014481,0.00001608,-0.00004958,0.000109 13,-0.00026423,-0.00004797,-0.00007273,0.00032708,0.00002121,0.0000001 0,-0.00001264,-0.00001384,0.00028563,0.00005534,0.00017599,-0.00013262 ,-0.00008475,-0.00003559,0.00001716,0.00001054,0.00000352,-0.00010860, 0.00005462,-0.00011340,0.00002595,-0.00002890,0.00003613,-0.00005552,0 .00002182,-0.00002119,-0.00000035,0.00001706,-0.00002041,0.27823005,-0 .08453649,-0.07749784,-0.03960034,0.03105736,0.00375668,0.01852711,-0. 00005905,-0.00353826,0.00252729,0.00125077,0.00035981,0.00074443,-0.00 028710,-0.00039734,0.00007521,0.00003844,0.00013512,-0.00012532,0.0001 9070,0.00046715,-0.00004119,-0.00061046,-0.00093073,0.00047554,-0.0001 3619,0.00055078,-0.00071854,0.00003875,0.00000431,0.00004447,-0.000042 03,0.00000450,-0.00005123,0.00002177,0.00002819,-0.00000209,-0.0000002 6,0.00000126,0.00000014,-0.00000776,0.00000891,-0.00000552,-0.00000671 ,-0.00000203,-0.00000331,0.00010975,-0.00000740,0.00004899,-0.00003109 ,-0.00001244,-0.00000419,0.07748613,0.08308447,-0.08437097,-0.03258831 ,-0.08673446,-0.02629089,-0.00112628,-0.01639519,0.00111526,0.00347906 ,-0.00102600,-0.00121507,-0.00022159,-0.00045118,0.00018148,0.00035384 ,-0.00009220,-0.00009955,-0.00010846,-0.00009506,-0.00016118,-0.000158 51,0.00019888,0.00017115,0.00070483,0.00009677,0.00031934,-0.00040767, 0.00005387,-0.00004695,0.00001008,-0.00000478,0.00023865,0.00001401,0. 00011915,-0.00010412,-0.00007320,-0.00002000,0.00001044,0.00000735,0.0 0000400,-0.00007312,0.00003612,-0.00006377,0.00002177,-0.00001812,0.00 002605,-0.00007765,-0.00000967,-0.00009070,0.00001056,0.00002838,0.000 00297,0.10420118,0.02822669,0.09798154,-0.05458406,0.02179062,0.013941 04,-0.00221633,0.01201235,-0.00039981,0.00259537,0.00145512,0.00244849 ,-0.00066049,0.00022882,-0.00094685,0.00079153,0.00029812,0.00016672,- 0.00007059,-0.00063198,0.00040658,-0.00038539,-0.00014131,-0.00072127, 0.00043572,-0.00000666,0.00048009,-0.00209670,0.00040142,0.00028086,-0 .00003454,0.00003075,0.00001240,-0.00015981,-0.00002048,0.00000128,0.0 0004851,0.00001242,0.00000721,-0.00000779,-0.00000368,-0.00000140,0.00 007708,-0.00004373,0.00005693,-0.00001194,0.00002079,-0.00001790,-0.00 001102,0.00001002,0.00002693,-0.00002297,-0.00004471,0.00010301,0.0057 8031,-0.02417043,-0.01378865,0.05259523,0.02463666,-0.23601772,-0.1119 7270,0.00988353,-0.03142995,0.00403066,-0.00510064,-0.00047245,-0.0032 7829,0.00078450,-0.00025681,0.00106031,-0.00051473,0.00005255,-0.00013 069,0.00063382,0.00013923,0.00024174,-0.00004619,0.00031440,-0.0002145 7,0.00036684,0.00008549,0.00054486,-0.00006352,0.00058744,-0.00021262, 0.00004520,0.00002042,0.00004271,-0.00054282,-0.00007590,-0.00034132,0 .00022081,0.00017428,0.00004560,-0.00002152,-0.00001229,-0.00000895,0. 00013557,-0.00008420,0.00015537,-0.00002096,0.00003104,-0.00004088,0.0 0005890,-0.00004067,0.00002351,0.00004094,0.00005893,-0.00021123,0.000 96399,-0.00601712,-0.00535058,-0.03033903,0.26869694,0.01600835,-0.117 93967,-0.11945549,-0.00721388,0.03040002,0.00972765,0.00263262,0.00111 630,0.00323303,-0.00028758,0.00019827,-0.00120632,0.00072524,0.0002319 7,0.00001087,-0.00024438,-0.00057166,0.00023818,-0.00028999,0.00036189 ,-0.00091237,-0.00004847,-0.00160065,0.00074391,-0.00095034,0.00068705 ,-0.00006670,-0.00001114,0.00001250,0.00003027,0.00000328,0.00000987,0 .00009833,-0.00003313,-0.00000756,-0.00002169,0.00000556,-0.00000157,- 0.00000158,-0.00002334,0.00001753,-0.00004491,0.00001003,-0.00000604,0 .00000970,-0.00002676,0.00004512,0.00003017,-0.00006949,0.00001984,0.0 0013390,0.00280076,-0.00872844,-0.00494265,-0.01391043,0.11554356,0.12 216542,-0.18008508,-0.01327757,0.13202241,0.01153750,0.00071255,-0.011 33115,0.00257234,-0.00028732,-0.00044639,-0.00065735,0.00059374,-0.000 16891,0.00054588,0.00048906,0.00025647,0.00008472,-0.00067799,0.000488 01,-0.00088020,0.00076498,-0.00045185,0.00042537,-0.00116201,0.0009590 2,-0.00047744,-0.00029180,-0.00196061,0.00004764,-0.00001644,-0.000031 02,-0.00025222,-0.00011497,-0.00020487,0.00009816,0.00008655,0.0000172 2,-0.00001354,-0.00000531,-0.00000073,0.00007171,-0.00003528,0.0000906 8,-0.00001012,0.00002222,-0.00001913,0.00004324,-0.00002087,-0.0000151 1,0.00002361,-0.00004601,-0.00004714,-0.01662356,-0.00030610,0.0199583 2,-0.00206212,-0.00112136,0.00092309,0.18561148,-0.01022355,-0.0508231 8,0.00858271,-0.01362186,-0.01060750,0.02995625,-0.00406520,0.00022536 ,-0.00200071,0.00079982,-0.00062624,0.00028335,-0.00021860,-0.00019000 ,-0.00030707,0.00045096,0.00021716,0.00021381,0.00006142,-0.00020445,0 .00008237,0.00077184,0.00083639,-0.00048227,-0.00011772,-0.00017808,-0 .00027157,0.00002272,0.00001122,-0.00000037,-0.00040802,-0.00002910,-0 .00021137,0.00016859,0.00010712,0.00004271,-0.00001677,-0.00000997,-0. 00000845,0.00013263,-0.00008445,0.00013540,-0.00002520,0.00003209,-0.0 0003604,0.00000463,-0.00000909,0.00006686,-0.00008587,0.00013920,0.000 05654,-0.00746531,0.00000196,0.00720204,0.01914155,0.00424638,-0.01978 833,0.01469393,0.05694515,0.12616290,0.01061594,-0.17900056,0.00609931 ,0.01455072,-0.02482500,0.00601315,0.00049542,0.00254874,-0.00131703,0 .00063559,-0.00084133,0.00067547,0.00034573,0.00049694,-0.00040349,-0. 00057050,0.00000435,-0.00048975,-0.00008805,0.00010293,-0.00000280,0.0 0012187,0.00001166,-0.00054392,-0.00097750,-0.00090119,-0.00004199,-0. 00000585,-0.00004283,0.00031885,-0.00001747,0.00014516,-0.00012984,-0. 00009822,-0.00000424,0.00001128,0.00000380,0.00000183,-0.00005316,0.00 004112,-0.00003986,0.00001055,-0.00001128,0.00000703,-0.00000912,-0.00 000441,-0.00005587,0.00009579,-0.00020486,0.00000744,-0.00821262,-0.00 138970,0.01143275,0.01185476,0.00007350,-0.00976974,-0.14003833,-0.023 51586,0.20072180\\0.00000179,-0.00001422,0.00001133,0.00001045,0.00000 506,-0.00000010,-0.00001166,0.00001151,-0.00001460,0.00001513,-0.00001 001,0.00001362,-0.00001036,0.00000173,-0.00000202,0.00000719,0.0000001 6,-0.00000592,0.00001001,-0.00000201,0.00001078,-0.00001956,-0.0000064 7,0.00000071,0.00000085,-0.00000305,-0.00000605,-0.00000445,0.00000156 ,-0.00000440,0.00000122,0.00002006,-0.00000352,-0.00000310,0.00000264, -0.00000229,-0.00000058,0.00000409,-0.00000409,0.00000242,-0.00000460, 0.00000291,0.00000773,0.00000983,0.00000029,0.00000092,0.00000007,-0.0 0000291,0.00000271,-0.00000232,0.00000258,-0.00000394,-0.00000359,0.00 000413,-0.00000291,-0.00000321,-0.00000021,-0.00000387,-0.00000724,-0. 00000026\\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 2 hours 27 minutes 23.4 seconds. File lengths (MBytes): RWF= 213 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Thu May 18 22:04:50 2017.