Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262218/Gau-188371.inp" -scrdir="/scratch/webmo-1704971/262218/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 188372. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- C4H11OB BH3/THF --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 B 4 B7 5 A6 1 D5 0 H 8 B8 4 A7 5 D6 0 H 8 B9 4 A8 5 D7 0 H 8 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 5 D11 0 H 2 B14 1 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53663 B2 1.53486 B3 1.50388 B4 1.53491 B5 1.11457 B6 1.11461 B7 1.53307 B8 1.12037 B9 1.12023 B10 1.12023 B11 1.11468 B12 1.11454 B13 1.11593 B14 1.11594 B15 1.11599 B16 1.11596 A1 104.18738 A2 102.4859 A3 104.21988 A4 112.71757 A5 111.45821 A6 120.97019 A7 109.70649 A8 109.82752 A9 109.705 A10 108.7687 A11 111.23943 A12 109.27289 A13 112.63776 A14 109.25982 A15 112.64265 D1 30.69746 D2 -39.00645 D3 150.51491 D4 -85.4084 D5 141.47148 D6 -71.32089 D7 168.56181 D8 48.82756 D9 106.14581 D10 -132.65812 D11 77.67241 D12 -161.47244 D13 77.65345 D14 -161.48867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5366 estimate D2E/DX2 ! ! R2 R(1,5) 1.5349 estimate D2E/DX2 ! ! R3 R(1,16) 1.116 estimate D2E/DX2 ! ! R4 R(1,17) 1.116 estimate D2E/DX2 ! ! R5 R(2,3) 1.5349 estimate D2E/DX2 ! ! R6 R(2,14) 1.1159 estimate D2E/DX2 ! ! R7 R(2,15) 1.1159 estimate D2E/DX2 ! ! R8 R(3,4) 1.5039 estimate D2E/DX2 ! ! R9 R(3,12) 1.1147 estimate D2E/DX2 ! ! R10 R(3,13) 1.1145 estimate D2E/DX2 ! ! R11 R(4,5) 1.504 estimate D2E/DX2 ! ! R12 R(4,8) 1.5331 estimate D2E/DX2 ! ! R13 R(5,6) 1.1146 estimate D2E/DX2 ! ! R14 R(5,7) 1.1146 estimate D2E/DX2 ! ! R15 R(8,9) 1.1204 estimate D2E/DX2 ! ! R16 R(8,10) 1.1202 estimate D2E/DX2 ! ! R17 R(8,11) 1.1202 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.2199 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.2598 estimate D2E/DX2 ! ! A3 A(2,1,17) 112.6426 estimate D2E/DX2 ! ! A4 A(5,1,16) 109.2431 estimate D2E/DX2 ! ! A5 A(5,1,17) 112.699 estimate D2E/DX2 ! ! A6 A(16,1,17) 108.6566 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.1874 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.2729 estimate D2E/DX2 ! ! A9 A(1,2,15) 112.6378 estimate D2E/DX2 ! ! A10 A(3,2,14) 109.2689 estimate D2E/DX2 ! ! A11 A(3,2,15) 112.7054 estimate D2E/DX2 ! ! A12 A(14,2,15) 108.6498 estimate D2E/DX2 ! ! A13 A(2,3,4) 102.4859 estimate D2E/DX2 ! ! A14 A(2,3,12) 111.3886 estimate D2E/DX2 ! ! A15 A(2,3,13) 112.7965 estimate D2E/DX2 ! ! A16 A(4,3,12) 108.7687 estimate D2E/DX2 ! ! A17 A(4,3,13) 111.2394 estimate D2E/DX2 ! ! A18 A(12,3,13) 109.9107 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.168 estimate D2E/DX2 ! ! A20 A(3,4,8) 120.9491 estimate D2E/DX2 ! ! A21 A(5,4,8) 120.9702 estimate D2E/DX2 ! ! A22 A(1,5,4) 102.4836 estimate D2E/DX2 ! ! A23 A(1,5,6) 112.7176 estimate D2E/DX2 ! ! A24 A(1,5,7) 111.4582 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.4571 estimate D2E/DX2 ! ! A26 A(4,5,7) 108.6171 estimate D2E/DX2 ! ! A27 A(6,5,7) 109.8606 estimate D2E/DX2 ! ! A28 A(4,8,9) 109.7065 estimate D2E/DX2 ! ! A29 A(4,8,10) 109.8275 estimate D2E/DX2 ! ! A30 A(4,8,11) 109.705 estimate D2E/DX2 ! ! A31 A(9,8,10) 109.2691 estimate D2E/DX2 ! ! A32 A(9,8,11) 109.3563 estimate D2E/DX2 ! ! A33 A(10,8,11) 108.9587 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -39.0065 estimate D2E/DX2 ! ! D2 D(5,1,2,14) 77.6724 estimate D2E/DX2 ! ! D3 D(5,1,2,15) -161.4724 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 77.6535 estimate D2E/DX2 ! ! D5 D(16,1,2,14) -165.6677 estimate D2E/DX2 ! ! D6 D(16,1,2,15) -44.8125 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -161.4887 estimate D2E/DX2 ! ! D8 D(17,1,2,14) -44.8098 estimate D2E/DX2 ! ! D9 D(17,1,2,15) 76.0453 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 30.5901 estimate D2E/DX2 ! ! D11 D(2,1,5,6) 150.5149 estimate D2E/DX2 ! ! D12 D(2,1,5,7) -85.4084 estimate D2E/DX2 ! ! D13 D(16,1,5,4) -86.0815 estimate D2E/DX2 ! ! D14 D(16,1,5,6) 33.8434 estimate D2E/DX2 ! ! D15 D(16,1,5,7) 157.9201 estimate D2E/DX2 ! ! D16 D(17,1,5,4) 153.0353 estimate D2E/DX2 ! ! D17 D(17,1,5,6) -87.0399 estimate D2E/DX2 ! ! D18 D(17,1,5,7) 37.0368 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 30.6975 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -85.4477 estimate D2E/DX2 ! ! D21 D(1,2,3,13) 150.4033 estimate D2E/DX2 ! ! D22 D(14,2,3,4) -85.9842 estimate D2E/DX2 ! ! D23 D(14,2,3,12) 157.8707 estimate D2E/DX2 ! ! D24 D(14,2,3,13) 33.7217 estimate D2E/DX2 ! ! D25 D(15,2,3,4) 153.119 estimate D2E/DX2 ! ! D26 D(15,2,3,12) 36.9738 estimate D2E/DX2 ! ! D27 D(15,2,3,13) -87.1751 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -11.8724 estimate D2E/DX2 ! ! D29 D(2,3,4,8) -165.028 estimate D2E/DX2 ! ! D30 D(12,3,4,5) 106.1458 estimate D2E/DX2 ! ! D31 D(12,3,4,8) -47.0098 estimate D2E/DX2 ! ! D32 D(13,3,4,5) -132.6581 estimate D2E/DX2 ! ! D33 D(13,3,4,8) 74.1862 estimate D2E/DX2 ! ! D34 D(3,4,5,1) -11.6778 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -132.4758 estimate D2E/DX2 ! ! D36 D(3,4,5,7) 106.3533 estimate D2E/DX2 ! ! D37 D(8,4,5,1) 141.4715 estimate D2E/DX2 ! ! D38 D(8,4,5,6) 20.6734 estimate D2E/DX2 ! ! D39 D(8,4,5,7) -100.4975 estimate D2E/DX2 ! ! D40 D(3,4,8,9) 79.4882 estimate D2E/DX2 ! ! D41 D(3,4,8,10) -40.6291 estimate D2E/DX2 ! ! D42 D(3,4,8,11) -160.3633 estimate D2E/DX2 ! ! D43 D(5,4,8,9) -71.3209 estimate D2E/DX2 ! ! D44 D(5,4,8,10) 168.5618 estimate D2E/DX2 ! ! D45 D(5,4,8,11) 48.8276 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 102 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.536633 3 6 0 1.488049 0.000000 1.912818 4 8 0 2.112718 0.749582 0.768449 5 6 0 1.156192 0.936482 -0.377040 6 1 0 1.628093 0.667510 -1.350300 7 1 0 0.828366 2.001611 -0.396703 8 5 0 3.627129 0.710291 0.533262 9 1 0 3.905065 -0.246070 0.020093 10 1 0 4.165662 0.773897 1.513497 11 1 0 3.932603 1.577455 -0.106757 12 1 0 1.902354 -1.034635 1.932587 13 1 0 1.687744 0.507465 2.884830 14 1 0 -0.472963 0.941246 1.904967 15 1 0 -0.552882 -0.868989 1.966161 16 1 0 0.225269 -1.029160 -0.368110 17 1 0 -0.976655 0.326999 -0.429624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536633 0.000000 3 C 2.423461 1.534863 0.000000 4 O 2.369803 2.369717 1.503884 0.000000 5 C 1.534907 2.424030 2.496113 1.504001 0.000000 6 H 2.218009 3.380922 3.333635 2.175016 1.114572 7 H 2.202274 2.903520 3.126582 2.138858 1.114611 8 B 3.734294 3.829795 2.642604 1.533068 2.642980 9 H 3.912862 4.196425 3.079761 2.182629 3.018683 10 H 4.499147 4.237002 2.815668 2.184093 3.557734 11 H 4.238529 4.544718 3.541595 2.182508 2.862229 12 H 2.902467 2.201409 1.114679 2.140771 3.126729 13 H 3.380569 2.218927 1.114543 2.172163 3.332627 14 H 2.176818 1.115934 2.175218 2.830928 2.803877 15 H 2.219597 1.115937 2.218871 3.340616 3.416322 16 H 1.115985 2.176687 2.802931 2.831635 2.174959 17 H 1.115957 2.219673 3.415952 3.340387 2.218845 6 7 8 9 10 6 H 0.000000 7 H 1.824483 0.000000 8 B 2.746959 3.219537 0.000000 9 H 2.810197 3.832997 1.120365 0.000000 10 H 3.827781 4.036544 1.120233 1.827156 0.000000 11 H 2.772213 3.146468 1.120229 1.828139 1.823525 12 H 3.708080 3.974649 2.824487 2.879292 2.927283 13 H 4.238573 3.706678 3.054869 3.700141 2.844576 14 H 3.884086 2.848774 4.329627 4.912189 4.658121 15 H 4.256336 3.966273 4.692528 4.903928 5.016835 16 H 2.410664 3.090327 3.925661 3.782173 4.724209 17 H 2.783577 2.462420 4.718993 4.935772 5.515329 11 12 13 14 15 11 H 0.000000 12 H 3.886367 0.000000 13 H 3.890226 1.825074 0.000000 14 H 4.884752 3.089822 2.411836 0.000000 15 H 5.513770 2.461047 2.785496 1.813032 0.000000 16 H 4.539501 2.847078 3.883513 3.088189 2.465766 17 H 5.076288 3.965196 4.256430 2.466033 2.711044 16 17 16 H 0.000000 17 H 1.813167 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.397762 -0.759050 0.328668 2 6 0 -1.502205 0.705425 -0.124813 3 6 0 -0.076118 1.250638 0.032738 4 8 0 0.767744 0.031772 -0.220104 5 6 0 -0.048462 -1.231449 -0.230052 6 1 0 0.421825 -2.025664 0.394707 7 1 0 -0.144286 -1.584898 -1.282786 8 5 0 2.252890 0.008460 0.159495 9 1 0 2.358996 -0.182141 1.258418 10 1 0 2.724922 0.992698 -0.092268 11 1 0 2.775661 -0.802195 -0.410119 12 1 0 0.110437 1.606633 1.072437 13 1 0 0.158704 2.062188 -0.694208 14 1 0 -1.791884 0.737689 -1.202010 15 1 0 -2.252409 1.284936 0.463979 16 1 0 -1.368111 -0.797946 1.443581 17 1 0 -2.252976 -1.381163 -0.027625 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1587344 3.0715871 2.2741763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.4286786990 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 3.55D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.151866328 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0050 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20137 -10.26275 -10.26273 -10.21136 -10.21065 Alpha occ. eigenvalues -- -6.63796 -1.08360 -0.82705 -0.77399 -0.64466 Alpha occ. eigenvalues -- -0.62542 -0.57183 -0.53557 -0.48141 -0.46523 Alpha occ. eigenvalues -- -0.46115 -0.43950 -0.39299 -0.38939 -0.38588 Alpha occ. eigenvalues -- -0.36567 -0.34218 -0.27009 -0.25205 Alpha virt. eigenvalues -- -0.01476 0.00822 0.00912 0.00997 0.02492 Alpha virt. eigenvalues -- 0.04416 0.04749 0.04957 0.05515 0.06040 Alpha virt. eigenvalues -- 0.06898 0.08590 0.08774 0.08874 0.09294 Alpha virt. eigenvalues -- 0.09544 0.10679 0.11002 0.13164 0.13864 Alpha virt. eigenvalues -- 0.15227 0.15346 0.15859 0.18285 0.19797 Alpha virt. eigenvalues -- 0.20149 0.20749 0.22238 0.22727 0.23343 Alpha virt. eigenvalues -- 0.23600 0.24679 0.25105 0.25921 0.26136 Alpha virt. eigenvalues -- 0.27231 0.28270 0.29152 0.31301 0.32206 Alpha virt. eigenvalues -- 0.35111 0.38336 0.39255 0.40151 0.41038 Alpha virt. eigenvalues -- 0.42756 0.45035 0.46025 0.46685 0.47424 Alpha virt. eigenvalues -- 0.48459 0.50082 0.51045 0.53273 0.54647 Alpha virt. eigenvalues -- 0.56020 0.57639 0.58464 0.59172 0.60310 Alpha virt. eigenvalues -- 0.61743 0.62900 0.63721 0.65104 0.66025 Alpha virt. eigenvalues -- 0.66772 0.67625 0.70615 0.72004 0.73334 Alpha virt. eigenvalues -- 0.74897 0.79969 0.80998 0.87514 0.88520 Alpha virt. eigenvalues -- 0.90196 0.91544 0.92999 0.93752 0.95876 Alpha virt. eigenvalues -- 0.97909 1.03013 1.04622 1.07303 1.11208 Alpha virt. eigenvalues -- 1.11682 1.15609 1.18148 1.18898 1.21823 Alpha virt. eigenvalues -- 1.23162 1.23562 1.26548 1.29324 1.33384 Alpha virt. eigenvalues -- 1.34560 1.36409 1.38688 1.42319 1.45052 Alpha virt. eigenvalues -- 1.50531 1.52103 1.54514 1.63305 1.67032 Alpha virt. eigenvalues -- 1.70578 1.72126 1.72837 1.73478 1.76138 Alpha virt. eigenvalues -- 1.78421 1.80951 1.83146 1.87161 1.88144 Alpha virt. eigenvalues -- 1.92586 1.97945 2.01273 2.03098 2.06366 Alpha virt. eigenvalues -- 2.08437 2.09222 2.10780 2.12368 2.15031 Alpha virt. eigenvalues -- 2.15719 2.19272 2.20848 2.21249 2.25955 Alpha virt. eigenvalues -- 2.28617 2.29415 2.30452 2.33797 2.34620 Alpha virt. eigenvalues -- 2.37457 2.41257 2.41604 2.45409 2.46818 Alpha virt. eigenvalues -- 2.49664 2.53475 2.63863 2.64134 2.71821 Alpha virt. eigenvalues -- 2.73300 2.73818 2.76819 2.77827 2.81576 Alpha virt. eigenvalues -- 2.82012 2.84952 2.86573 2.87590 2.97303 Alpha virt. eigenvalues -- 3.01677 3.09010 3.19023 3.19862 3.27304 Alpha virt. eigenvalues -- 3.30521 3.30871 3.33541 3.35268 3.37964 Alpha virt. eigenvalues -- 3.40705 3.43236 3.46061 3.46223 3.52901 Alpha virt. eigenvalues -- 3.53721 3.54718 3.56714 3.59167 3.60812 Alpha virt. eigenvalues -- 3.62026 3.62710 3.64031 3.67647 3.75485 Alpha virt. eigenvalues -- 3.79477 3.89556 3.94055 4.07543 4.12481 Alpha virt. eigenvalues -- 4.21394 4.24940 4.37457 4.40275 4.45835 Alpha virt. eigenvalues -- 5.08916 5.46047 5.46663 7.02424 7.06650 Alpha virt. eigenvalues -- 7.14938 7.41455 7.45356 14.98576 23.79654 Alpha virt. eigenvalues -- 23.84090 23.94980 23.97560 49.98182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.275401 0.075847 -0.008702 -0.021490 0.220509 -0.044633 2 C 0.075847 5.295211 0.234869 -0.090909 0.040834 0.016924 3 C -0.008702 0.234869 4.996186 0.146731 -0.097043 0.000696 4 O -0.021490 -0.090909 0.146731 8.552246 0.135297 -0.040850 5 C 0.220509 0.040834 -0.097043 0.135297 4.996970 0.424932 6 H -0.044633 0.016924 0.000696 -0.040850 0.424932 0.517766 7 H -0.038004 -0.011777 -0.003871 -0.040351 0.429283 -0.038809 8 B -0.025427 -0.016305 -0.007881 -0.096755 -0.003607 0.002394 9 H -0.010322 -0.016190 -0.000550 -0.032602 -0.003077 0.003968 10 H -0.004547 0.015897 -0.010972 -0.043164 0.018365 -0.000256 11 H 0.011018 -0.001143 0.015467 -0.045777 -0.010515 -0.002611 12 H -0.008561 -0.052321 0.443602 -0.043551 -0.003447 0.000795 13 H 0.021697 -0.041501 0.414000 -0.039868 -0.002449 -0.000361 14 H -0.041195 0.442174 -0.058355 0.003092 -0.004127 -0.000184 15 H -0.022091 0.402650 -0.031275 0.005816 0.006330 -0.000205 16 H 0.446582 -0.050376 0.002537 -0.000500 -0.058373 -0.009655 17 H 0.410383 -0.022428 0.002815 0.005092 -0.033779 0.001957 7 8 9 10 11 12 1 C -0.038004 -0.025427 -0.010322 -0.004547 0.011018 -0.008561 2 C -0.011777 -0.016305 -0.016190 0.015897 -0.001143 -0.052321 3 C -0.003871 -0.007881 -0.000550 -0.010972 0.015467 0.443602 4 O -0.040351 -0.096755 -0.032602 -0.043164 -0.045777 -0.043551 5 C 0.429283 -0.003607 -0.003077 0.018365 -0.010515 -0.003447 6 H -0.038809 0.002394 0.003968 -0.000256 -0.002611 0.000795 7 H 0.565979 0.001859 -0.000629 0.000115 0.000974 -0.000916 8 B 0.001859 3.719783 0.477235 0.433731 0.442270 0.009628 9 H -0.000629 0.477235 0.742311 -0.036611 -0.039562 0.004665 10 H 0.000115 0.433731 -0.036611 0.741257 -0.026615 -0.001858 11 H 0.000974 0.442270 -0.039562 -0.026615 0.739283 -0.000500 12 H -0.000916 0.009628 0.004665 -0.001858 -0.000500 0.541353 13 H 0.000736 -0.000436 -0.000839 0.000317 0.000458 -0.038561 14 H 0.000984 0.000329 0.000029 -0.000018 -0.000004 0.006084 15 H -0.000149 0.000614 0.000054 -0.000047 0.000018 -0.007785 16 H 0.006472 0.002056 0.000205 -0.000006 -0.000017 0.000595 17 H -0.007062 -0.000333 -0.000055 0.000025 -0.000005 -0.000284 13 14 15 16 17 1 C 0.021697 -0.041195 -0.022091 0.446582 0.410383 2 C -0.041501 0.442174 0.402650 -0.050376 -0.022428 3 C 0.414000 -0.058355 -0.031275 0.002537 0.002815 4 O -0.039868 0.003092 0.005816 -0.000500 0.005092 5 C -0.002449 -0.004127 0.006330 -0.058373 -0.033779 6 H -0.000361 -0.000184 -0.000205 -0.009655 0.001957 7 H 0.000736 0.000984 -0.000149 0.006472 -0.007062 8 B -0.000436 0.000329 0.000614 0.002056 -0.000333 9 H -0.000839 0.000029 0.000054 0.000205 -0.000055 10 H 0.000317 -0.000018 -0.000047 -0.000006 0.000025 11 H 0.000458 -0.000004 0.000018 -0.000017 -0.000005 12 H -0.038561 0.006084 -0.007785 0.000595 -0.000284 13 H 0.542348 -0.010098 0.002602 -0.000200 -0.000162 14 H -0.010098 0.579452 -0.037387 0.006804 -0.009308 15 H 0.002602 -0.037387 0.567521 -0.008936 -0.000108 16 H -0.000200 0.006804 -0.008936 0.570369 -0.036725 17 H -0.000162 -0.009308 -0.000108 -0.036725 0.569664 Mulliken charges: 1 1 C -0.236463 2 C -0.221455 3 C -0.038253 4 O -0.352457 5 C -0.056103 6 H 0.168133 7 H 0.135168 8 B 0.060848 9 H -0.088030 10 H -0.085614 11 H -0.082740 12 H 0.151063 13 H 0.152317 14 H 0.121727 15 H 0.122378 16 H 0.129169 17 H 0.120313 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013019 2 C 0.022650 3 C 0.265127 4 O -0.352457 5 C 0.247198 8 B -0.195537 Electronic spatial extent (au): = 621.1677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3607 Y= -0.0174 Z= -0.4972 Tot= 6.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0955 YY= -36.2321 ZZ= -40.7152 XY= -0.0841 XZ= -0.9914 YZ= 0.3501 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7479 YY= 7.1155 ZZ= 2.6324 XY= -0.0841 XZ= -0.9914 YZ= 0.3501 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.6248 YYY= -0.1644 ZZZ= -4.7539 XYY= -9.3180 XXY= -0.3130 XXZ= -2.3684 XZZ= -10.6277 YZZ= 0.6310 YYZ= -1.3187 XYZ= -1.1109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.1789 YYYY= -248.6313 ZZZZ= -97.2174 XXXY= 0.5976 XXXZ= -6.1488 YYYX= -1.3006 YYYZ= -1.8290 ZZZX= -8.2787 ZZZY= 1.6496 XXYY= -149.1626 XXZZ= -123.0586 YYZZ= -56.2948 XXYZ= 1.7317 YYXZ= -1.0196 ZZXY= 0.5448 N-N= 2.544286786990D+02 E-N=-1.110419420149D+03 KE= 2.578625978562D+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 -0.003729154 -0.008514924 -0.008298594 2 6 -0.008107299 0.005591671 0.008008530 3 6 -0.005056648 -0.005781082 -0.008291542 4 8 -0.031456238 0.003648759 0.007115493 5 6 -0.006593951 -0.003572844 0.005217780 6 1 0.001188354 0.003769843 0.019793713 7 1 0.009669522 -0.012792029 0.003024070 8 5 -0.003727749 -0.001170932 -0.000147126 9 1 0.005174151 -0.044887361 -0.022889470 10 1 0.013406825 0.003082439 0.045900927 11 1 0.003390600 0.039305924 -0.027323853 12 1 -0.000516521 0.015709197 -0.002842610 13 1 0.003696872 -0.002666185 -0.019462402 14 1 0.004167566 -0.012700259 -0.002805271 15 1 0.008589954 0.012504839 -0.004964063 16 1 -0.004280506 0.012908077 0.002896000 17 1 0.014184221 -0.004435132 0.005068419 ------------------------------------------------------------------- Cartesian Forces: Max 0.045900927 RMS 0.014666691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050085412 RMS 0.011155577 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00339 0.00458 0.00461 0.00714 0.02466 Eigenvalues --- 0.02825 0.04475 0.04921 0.05206 0.05570 Eigenvalues --- 0.05857 0.05961 0.06230 0.06902 0.06938 Eigenvalues --- 0.07305 0.07319 0.07995 0.08005 0.08832 Eigenvalues --- 0.09693 0.11248 0.16000 0.16000 0.16000 Eigenvalues --- 0.20631 0.20824 0.21266 0.27382 0.27504 Eigenvalues --- 0.28226 0.29142 0.30854 0.31527 0.31529 Eigenvalues --- 0.31540 0.31541 0.31974 0.31977 0.31979 Eigenvalues --- 0.31980 0.32110 0.32117 0.32121 0.32124 RFO step: Lambda=-3.76648581D-02 EMin= 3.39329986D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.04104517 RMS(Int)= 0.00116804 Iteration 2 RMS(Cart)= 0.00135972 RMS(Int)= 0.00047818 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00047817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90382 -0.00519 0.00000 -0.01163 -0.01160 2.89221 R2 2.90055 -0.00787 0.00000 -0.01921 -0.01925 2.88130 R3 2.10891 -0.01372 0.00000 -0.03353 -0.03353 2.07537 R4 2.10885 -0.01566 0.00000 -0.03827 -0.03827 2.07058 R5 2.90047 -0.00709 0.00000 -0.01763 -0.01768 2.88279 R6 2.10881 -0.01340 0.00000 -0.03275 -0.03275 2.07606 R7 2.10882 -0.01590 0.00000 -0.03886 -0.03886 2.06996 R8 2.84193 -0.02481 0.00000 -0.06326 -0.06323 2.77870 R9 2.10644 -0.01482 0.00000 -0.03608 -0.03608 2.07035 R10 2.10618 -0.01752 0.00000 -0.04264 -0.04264 2.06354 R11 2.84215 -0.02395 0.00000 -0.06090 -0.06086 2.78129 R12 2.89708 0.01880 0.00000 0.04989 0.04989 2.94697 R13 2.10624 -0.01769 0.00000 -0.04305 -0.04305 2.06319 R14 2.10631 -0.01512 0.00000 -0.03680 -0.03680 2.06951 R15 2.11718 0.05009 0.00000 0.12393 0.12393 2.24111 R16 2.11693 0.04678 0.00000 0.11571 0.11571 2.23265 R17 2.11693 0.04696 0.00000 0.11616 0.11616 2.23308 A1 1.81898 -0.00660 0.00000 -0.02086 -0.02085 1.79813 A2 1.90694 0.00310 0.00000 0.01092 0.01098 1.91793 A3 1.96599 0.00201 0.00000 0.00972 0.00959 1.97558 A4 1.90665 0.00054 0.00000 0.00474 0.00465 1.91130 A5 1.96697 0.00277 0.00000 0.00121 0.00142 1.96838 A6 1.89642 -0.00182 0.00000 -0.00547 -0.00555 1.89087 A7 1.81841 -0.00655 0.00000 -0.02252 -0.02256 1.79585 A8 1.90717 0.00337 0.00000 0.01609 0.01622 1.92339 A9 1.96590 0.00180 0.00000 0.00608 0.00587 1.97177 A10 1.90710 0.00097 0.00000 0.00972 0.00969 1.91680 A11 1.96708 0.00240 0.00000 -0.00230 -0.00214 1.96494 A12 1.89630 -0.00193 0.00000 -0.00629 -0.00636 1.88994 A13 1.78872 0.00681 0.00000 0.02238 0.02232 1.81104 A14 1.94410 0.00276 0.00000 0.02742 0.02739 1.97149 A15 1.96867 0.00205 0.00000 0.02496 0.02505 1.99372 A16 1.89837 -0.00366 0.00000 -0.02362 -0.02413 1.87424 A17 1.94149 -0.00913 0.00000 -0.05809 -0.05839 1.88311 A18 1.91830 0.00102 0.00000 0.00476 0.00282 1.92112 A19 1.95770 -0.00265 0.00000 -0.01615 -0.01634 1.94136 A20 2.11096 0.00143 0.00000 0.00217 0.00215 2.11311 A21 2.11133 0.00067 0.00000 0.00289 0.00280 2.11413 A22 1.78868 0.00712 0.00000 0.02493 0.02495 1.81362 A23 1.96729 0.00196 0.00000 0.02449 0.02463 1.99192 A24 1.94531 0.00253 0.00000 0.02569 0.02575 1.97107 A25 1.94529 -0.00896 0.00000 -0.05516 -0.05553 1.88976 A26 1.89573 -0.00416 0.00000 -0.02911 -0.02964 1.86608 A27 1.91743 0.00133 0.00000 0.00677 0.00478 1.92221 A28 1.91474 -0.00651 0.00000 -0.02776 -0.02855 1.88619 A29 1.91685 -0.01177 0.00000 -0.05270 -0.05382 1.86303 A30 1.91471 -0.01085 0.00000 -0.04826 -0.04933 1.86538 A31 1.90711 0.00948 0.00000 0.04250 0.04158 1.94869 A32 1.90863 0.00927 0.00000 0.04234 0.04154 1.95016 A33 1.90169 0.01066 0.00000 0.04512 0.04355 1.94524 D1 -0.68079 0.00184 0.00000 -0.00272 -0.00238 -0.68317 D2 1.35564 0.00111 0.00000 0.00420 0.00432 1.35995 D3 -2.81823 0.00219 0.00000 0.01140 0.01161 -2.80662 D4 1.35531 0.00047 0.00000 -0.00305 -0.00291 1.35240 D5 -2.89145 -0.00026 0.00000 0.00387 0.00379 -2.88766 D6 -0.78213 0.00082 0.00000 0.01108 0.01108 -0.77105 D7 -2.81851 0.00164 0.00000 0.00398 0.00421 -2.81430 D8 -0.78208 0.00091 0.00000 0.01090 0.01090 -0.77118 D9 1.32724 0.00199 0.00000 0.01811 0.01819 1.34544 D10 0.53390 0.00233 0.00000 0.00707 0.00723 0.54113 D11 2.62698 -0.00303 0.00000 -0.03132 -0.03148 2.59550 D12 -1.49066 0.00217 0.00000 0.01600 0.01611 -1.47455 D13 -1.50240 0.00192 0.00000 0.00309 0.00327 -1.49914 D14 0.59068 -0.00344 0.00000 -0.03529 -0.03545 0.55523 D15 2.75622 0.00176 0.00000 0.01203 0.01214 2.76837 D16 2.67097 0.00203 0.00000 0.00594 0.00613 2.67710 D17 -1.51913 -0.00334 0.00000 -0.03245 -0.03258 -1.55172 D18 0.64641 0.00186 0.00000 0.01487 0.01501 0.66142 D19 0.53577 0.00321 0.00000 0.02421 0.02440 0.56017 D20 -1.49134 0.00254 0.00000 0.02739 0.02748 -1.46387 D21 2.62503 -0.00251 0.00000 -0.01904 -0.01926 2.60577 D22 -1.50071 0.00227 0.00000 0.01285 0.01308 -1.48763 D23 2.75536 0.00160 0.00000 0.01602 0.01616 2.77152 D24 0.58855 -0.00344 0.00000 -0.03041 -0.03058 0.55797 D25 2.67243 0.00246 0.00000 0.01556 0.01581 2.68824 D26 0.64532 0.00179 0.00000 0.01874 0.01889 0.66421 D27 -1.52149 -0.00325 0.00000 -0.02769 -0.02785 -1.54934 D28 -0.20721 -0.00248 0.00000 -0.02280 -0.02287 -0.23008 D29 -2.88028 -0.00140 0.00000 0.00021 0.00004 -2.88024 D30 1.85259 0.00252 0.00000 0.00954 0.00885 1.86145 D31 -0.82048 0.00359 0.00000 0.03254 0.03177 -0.78871 D32 -2.31532 -0.00441 0.00000 -0.03688 -0.03609 -2.35141 D33 1.29479 -0.00333 0.00000 -0.01387 -0.01318 1.28161 D34 -0.20382 -0.00098 0.00000 0.00702 0.00683 -0.19698 D35 -2.31214 -0.00309 0.00000 -0.00948 -0.00873 -2.32087 D36 1.85621 0.00367 0.00000 0.03623 0.03538 1.89160 D37 2.46914 -0.00182 0.00000 -0.01621 -0.01629 2.45285 D38 0.36082 -0.00393 0.00000 -0.03271 -0.03185 0.32897 D39 -1.75401 0.00282 0.00000 0.01300 0.01225 -1.74176 D40 1.38733 -0.00115 0.00000 -0.01658 -0.01662 1.37071 D41 -0.70911 -0.00143 0.00000 -0.01877 -0.01856 -0.72767 D42 -2.79887 -0.00054 0.00000 -0.01176 -0.01217 -2.81104 D43 -1.24478 0.00086 0.00000 0.01346 0.01358 -1.23120 D44 2.94196 0.00058 0.00000 0.01127 0.01164 2.95360 D45 0.85220 0.00147 0.00000 0.01828 0.01803 0.87023 Item Value Threshold Converged? Maximum Force 0.050085 0.000450 NO RMS Force 0.011156 0.000300 NO Maximum Displacement 0.148838 0.001800 NO RMS Displacement 0.041381 0.001200 NO Predicted change in Energy=-2.052258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006076 -0.009248 0.003648 2 6 0 -0.011021 0.006035 1.534056 3 6 0 1.474901 0.005453 1.879316 4 8 0 2.091566 0.751619 0.772468 5 6 0 1.149677 0.921907 -0.345576 6 1 0 1.667073 0.663250 -1.271538 7 1 0 0.858219 1.977464 -0.358805 8 5 0 3.631288 0.704875 0.529536 9 1 0 3.887015 -0.317457 -0.014438 10 1 0 4.145595 0.774455 1.590909 11 1 0 3.900940 1.638058 -0.143416 12 1 0 1.912797 -0.998812 1.881172 13 1 0 1.719062 0.522486 2.809627 14 1 0 -0.478827 0.929165 1.902734 15 1 0 -0.544128 -0.846597 1.968410 16 1 0 0.216153 -1.021728 -0.359165 17 1 0 -0.957492 0.312760 -0.434173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530492 0.000000 3 C 2.389904 1.525506 0.000000 4 O 2.360107 2.357283 1.470426 0.000000 5 C 1.524720 2.391455 2.428127 1.471793 0.000000 6 H 2.208570 3.334559 3.224516 2.089489 1.091791 7 H 2.196681 2.867932 3.046032 2.074516 1.095136 8 B 3.743922 3.842376 2.638389 1.559469 2.640326 9 H 3.905314 4.206800 3.083645 2.232887 3.023028 10 H 4.513309 4.227429 2.794127 2.211199 3.570328 11 H 4.242643 4.558602 3.555630 2.213245 2.850122 12 H 2.861190 2.198018 1.095584 2.079710 3.038079 13 H 3.336519 2.210654 1.091978 2.083574 3.230951 14 H 2.170401 1.098606 2.161214 2.813529 2.776144 15 H 2.202486 1.095376 2.193264 3.306275 3.369141 16 H 1.098241 2.166146 2.765926 2.818249 2.156239 17 H 1.095705 2.205405 3.370935 3.308374 2.195238 6 7 8 9 10 6 H 0.000000 7 H 1.792899 0.000000 8 B 2.665285 3.177821 0.000000 9 H 2.733173 3.815607 1.185946 0.000000 10 H 3.788013 4.006925 1.181467 1.958640 0.000000 11 H 2.685717 3.069160 1.181697 1.959813 1.952831 12 H 3.572452 3.871415 2.771765 2.820482 2.866027 13 H 4.083923 3.591236 2.981391 3.657987 2.727055 14 H 3.840781 2.828636 4.339242 4.928508 4.637504 15 H 4.203131 3.918907 4.680975 4.883308 4.976326 16 H 2.403485 3.067149 3.928625 3.753673 4.740208 17 H 2.777115 2.464494 4.705252 4.903326 5.509593 11 12 13 14 15 11 H 0.000000 12 H 3.873597 0.000000 13 H 3.837390 1.792738 0.000000 14 H 4.885859 3.072039 2.412168 0.000000 15 H 5.512890 2.463181 2.775619 1.778176 0.000000 16 H 4.549578 2.810380 3.832046 3.066784 2.454853 17 H 5.044336 3.914026 4.210720 2.463779 2.699515 16 17 16 H 0.000000 17 H 1.778743 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.399420 -0.754912 0.330786 2 6 0 -1.504571 0.701352 -0.128172 3 6 0 -0.078440 1.215632 0.041640 4 8 0 0.754018 0.033654 -0.226864 5 6 0 -0.053624 -1.196730 -0.233485 6 1 0 0.459688 -1.946471 0.371831 7 1 0 -0.116390 -1.531159 -1.274418 8 5 0 2.262771 0.005584 0.166610 9 1 0 2.335316 -0.205352 1.331389 10 1 0 2.707259 1.063869 -0.113260 11 1 0 2.766444 -0.855865 -0.466340 12 1 0 0.138678 1.543509 1.064216 13 1 0 0.204914 1.994184 -0.669686 14 1 0 -1.792894 0.745447 -1.187350 15 1 0 -2.232281 1.280512 0.450500 16 1 0 -1.369748 -0.799728 1.427711 17 1 0 -2.230650 -1.378152 -0.017349 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3702353 3.0695892 2.3052463 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.4029585804 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 3.53D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002530 0.000019 0.000177 Ang= -0.29 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.172628162 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0045 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 -0.000063204 -0.002627790 -0.003947605 2 6 -0.001322397 0.002470714 0.003855416 3 6 -0.000171459 -0.002070638 -0.003663015 4 8 -0.018313110 0.004303175 0.004829848 5 6 -0.000656229 -0.001932455 0.001354749 6 1 0.000852206 0.000820606 0.004053007 7 1 0.001608975 -0.002610722 -0.000190881 8 5 0.013447827 -0.001176436 -0.002350909 9 1 -0.001008613 -0.011968481 -0.005776841 10 1 0.000996153 0.000638673 0.012480505 11 1 -0.001603922 0.010189193 -0.006964513 12 1 -0.000549425 0.002774202 -0.000027269 13 1 0.001464967 -0.000684678 -0.003778470 14 1 0.000726704 -0.003550519 -0.000656267 15 1 0.002611125 0.002591622 -0.000728309 16 1 -0.001645291 0.003212776 0.000480485 17 1 0.003625693 -0.000379243 0.001030070 ------------------------------------------------------------------- Cartesian Forces: Max 0.018313110 RMS 0.004912981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012750975 RMS 0.003166591 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.08D-02 DEPred=-2.05D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7910D-01 Trust test= 1.01D+00 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00461 0.00466 0.00751 0.02428 Eigenvalues --- 0.02886 0.04561 0.04837 0.05140 0.05397 Eigenvalues --- 0.05611 0.05979 0.06202 0.06726 0.06768 Eigenvalues --- 0.07730 0.07881 0.08456 0.08637 0.08888 Eigenvalues --- 0.09642 0.11218 0.15174 0.16000 0.16008 Eigenvalues --- 0.20420 0.20767 0.21315 0.26532 0.27303 Eigenvalues --- 0.27802 0.28209 0.30915 0.31505 0.31525 Eigenvalues --- 0.31540 0.31676 0.31964 0.31976 0.31978 Eigenvalues --- 0.31991 0.32112 0.32118 0.32122 0.33256 RFO step: Lambda=-1.90967198D-03 EMin= 3.40805461D-03 Quartic linear search produced a step of 0.40329. Iteration 1 RMS(Cart)= 0.03251014 RMS(Int)= 0.00133091 Iteration 2 RMS(Cart)= 0.00186200 RMS(Int)= 0.00064989 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00064988 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89221 0.00140 -0.00468 0.01293 0.00795 2.90016 R2 2.88130 -0.00227 -0.00776 0.00010 -0.00789 2.87341 R3 2.07537 -0.00345 -0.01352 0.00053 -0.01299 2.06238 R4 2.07058 -0.00367 -0.01543 0.00179 -0.01364 2.05694 R5 2.88279 -0.00219 -0.00713 -0.00477 -0.01201 2.87078 R6 2.07606 -0.00351 -0.01321 -0.00008 -0.01329 2.06277 R7 2.06996 -0.00358 -0.01567 0.00247 -0.01320 2.05676 R8 2.77870 -0.00637 -0.02550 0.00030 -0.02482 2.75388 R9 2.07035 -0.00276 -0.01455 0.00478 -0.00978 2.06058 R10 2.06354 -0.00322 -0.01720 0.00587 -0.01133 2.05221 R11 2.78129 -0.00589 -0.02455 0.00378 -0.02047 2.76081 R12 2.94697 0.01216 0.02012 0.03475 0.05487 3.00184 R13 2.06319 -0.00323 -0.01736 0.00600 -0.01136 2.05182 R14 2.06951 -0.00294 -0.01484 0.00433 -0.01051 2.05900 R15 2.24111 0.01275 0.04998 -0.00131 0.04867 2.28978 R16 2.23265 0.01168 0.04667 -0.00223 0.04443 2.27708 R17 2.23308 0.01165 0.04684 -0.00259 0.04425 2.27734 A1 1.79813 -0.00159 -0.00841 0.00649 -0.00245 1.79568 A2 1.91793 0.00046 0.00443 0.00009 0.00469 1.92261 A3 1.97558 0.00103 0.00387 0.00231 0.00625 1.98183 A4 1.91130 0.00046 0.00188 0.00418 0.00604 1.91735 A5 1.96838 0.00014 0.00057 -0.01099 -0.01003 1.95836 A6 1.89087 -0.00049 -0.00224 -0.00155 -0.00393 1.88694 A7 1.79585 -0.00166 -0.00910 -0.00076 -0.01042 1.78543 A8 1.92339 0.00081 0.00654 0.00597 0.01279 1.93618 A9 1.97177 0.00080 0.00237 0.00055 0.00275 1.97452 A10 1.91680 0.00057 0.00391 0.00676 0.01072 1.92752 A11 1.96494 0.00003 -0.00086 -0.01213 -0.01266 1.95228 A12 1.88994 -0.00052 -0.00257 0.00008 -0.00260 1.88733 A13 1.81104 0.00073 0.00900 -0.00339 0.00568 1.81672 A14 1.97149 0.00051 0.01105 -0.00696 0.00398 1.97546 A15 1.99372 0.00099 0.01010 0.00578 0.01592 2.00964 A16 1.87424 -0.00006 -0.00973 0.01191 0.00199 1.87622 A17 1.88311 -0.00210 -0.02355 -0.00062 -0.02438 1.85873 A18 1.92112 -0.00025 0.00114 -0.00552 -0.00530 1.91583 A19 1.94136 0.00111 -0.00659 0.00266 -0.00641 1.93495 A20 2.11311 -0.00071 0.00087 -0.02755 -0.02903 2.08408 A21 2.11413 -0.00092 0.00113 -0.02498 -0.02632 2.08780 A22 1.81362 0.00077 0.01006 0.00640 0.01641 1.83003 A23 1.99192 0.00082 0.00993 0.00192 0.01199 2.00392 A24 1.97107 0.00068 0.01039 -0.00600 0.00442 1.97549 A25 1.88976 -0.00191 -0.02240 -0.00231 -0.02493 1.86483 A26 1.86608 -0.00043 -0.01195 0.00720 -0.00506 1.86103 A27 1.92221 -0.00013 0.00193 -0.00581 -0.00489 1.91732 A28 1.88619 -0.00451 -0.01151 -0.02482 -0.03761 1.84858 A29 1.86303 -0.00571 -0.02171 -0.02196 -0.04512 1.81791 A30 1.86538 -0.00538 -0.01989 -0.02121 -0.04251 1.82287 A31 1.94869 0.00462 0.01677 0.01918 0.03431 1.98299 A32 1.95016 0.00455 0.01675 0.01884 0.03406 1.98423 A33 1.94524 0.00508 0.01756 0.02414 0.03974 1.98497 D1 -0.68317 0.00008 -0.00096 0.01552 0.01494 -0.66823 D2 1.35995 0.00022 0.00174 0.02558 0.02744 1.38740 D3 -2.80662 0.00068 0.00468 0.03036 0.03533 -2.77129 D4 1.35240 -0.00002 -0.00117 0.02374 0.02269 1.37509 D5 -2.88766 0.00012 0.00153 0.03381 0.03519 -2.85247 D6 -0.77105 0.00058 0.00447 0.03859 0.04308 -0.72797 D7 -2.81430 0.00039 0.00170 0.02339 0.02535 -2.78895 D8 -0.77118 0.00053 0.00440 0.03345 0.03786 -0.73332 D9 1.34544 0.00099 0.00734 0.03824 0.04574 1.39118 D10 0.54113 0.00017 0.00292 -0.05418 -0.05120 0.48993 D11 2.59550 -0.00123 -0.01270 -0.05191 -0.06469 2.53081 D12 -1.47455 -0.00011 0.00650 -0.06361 -0.05711 -1.53165 D13 -1.49914 0.00025 0.00132 -0.05945 -0.05799 -1.55713 D14 0.55523 -0.00114 -0.01430 -0.05719 -0.07148 0.48375 D15 2.76837 -0.00002 0.00490 -0.06889 -0.06389 2.70448 D16 2.67710 0.00047 0.00247 -0.05313 -0.05058 2.62652 D17 -1.55172 -0.00093 -0.01314 -0.05086 -0.06407 -1.61578 D18 0.66142 0.00019 0.00605 -0.06256 -0.05649 0.60494 D19 0.56017 0.00095 0.00984 0.02732 0.03734 0.59750 D20 -1.46387 0.00035 0.01108 0.01852 0.02965 -1.43421 D21 2.60577 -0.00061 -0.00777 0.02736 0.01950 2.62528 D22 -1.48763 0.00063 0.00527 0.01783 0.02334 -1.46429 D23 2.77152 0.00003 0.00652 0.00903 0.01566 2.78718 D24 0.55797 -0.00093 -0.01233 0.01787 0.00551 0.56348 D25 2.68824 0.00089 0.00638 0.02109 0.02768 2.71592 D26 0.66421 0.00028 0.00762 0.01230 0.02000 0.68421 D27 -1.54934 -0.00068 -0.01123 0.02113 0.00985 -1.53949 D28 -0.23008 -0.00128 -0.00922 -0.06575 -0.07502 -0.30510 D29 -2.88024 -0.00004 0.00002 0.03937 0.03933 -2.84091 D30 1.86145 -0.00036 0.00357 -0.06993 -0.06665 1.79480 D31 -0.78871 0.00089 0.01281 0.03519 0.04770 -0.74101 D32 -2.35141 -0.00180 -0.01456 -0.07035 -0.08453 -2.43594 D33 1.28161 -0.00056 -0.00532 0.03477 0.02982 1.31143 D34 -0.19698 0.00009 0.00276 0.07418 0.07686 -0.12012 D35 -2.32087 -0.00034 -0.00352 0.06962 0.06664 -2.25423 D36 1.89160 0.00105 0.01427 0.07377 0.08768 1.97928 D37 2.45285 -0.00109 -0.00657 -0.03184 -0.03862 2.41423 D38 0.32897 -0.00151 -0.01285 -0.03639 -0.04884 0.28012 D39 -1.74176 -0.00012 0.00494 -0.03224 -0.02780 -1.76956 D40 1.37071 -0.00045 -0.00670 -0.06003 -0.06609 1.30462 D41 -0.72767 -0.00033 -0.00748 -0.05719 -0.06393 -0.79160 D42 -2.81104 -0.00052 -0.00491 -0.06301 -0.06754 -2.87857 D43 -1.23120 0.00034 0.00548 0.04796 0.05289 -1.17831 D44 2.95360 0.00047 0.00469 0.05080 0.05506 3.00866 D45 0.87023 0.00028 0.00727 0.04498 0.05145 0.92168 Item Value Threshold Converged? Maximum Force 0.012751 0.000450 NO RMS Force 0.003167 0.000300 NO Maximum Displacement 0.127307 0.001800 NO RMS Displacement 0.033122 0.001200 NO Predicted change in Energy=-2.591334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005673 -0.004547 0.004798 2 6 0 -0.007348 0.005560 1.539464 3 6 0 1.476586 0.011562 1.864615 4 8 0 2.071204 0.801253 0.793859 5 6 0 1.155756 0.914639 -0.339059 6 1 0 1.715033 0.630311 -1.225220 7 1 0 0.868109 1.963566 -0.403738 8 5 0 3.635479 0.709367 0.533176 9 1 0 3.819647 -0.357850 -0.010285 10 1 0 4.122312 0.781372 1.633078 11 1 0 3.879550 1.658403 -0.168296 12 1 0 1.927739 -0.980527 1.829732 13 1 0 1.743057 0.503723 2.795275 14 1 0 -0.485273 0.908885 1.923031 15 1 0 -0.513502 -0.855358 1.972160 16 1 0 0.196580 -1.011440 -0.364448 17 1 0 -0.942511 0.334765 -0.433380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534700 0.000000 3 C 2.378291 1.519151 0.000000 4 O 2.363334 2.347219 1.457293 0.000000 5 C 1.520545 2.389160 2.403052 1.460960 0.000000 6 H 2.208352 3.316684 3.160188 2.057367 1.085778 7 H 2.191773 2.894175 3.053849 2.057340 1.089575 8 B 3.747912 3.844236 2.630681 1.588507 2.636656 9 H 3.841631 4.144838 3.023516 2.246602 2.970460 10 H 4.506576 4.202944 2.765155 2.216242 3.564763 11 H 4.229695 4.555910 3.552330 2.220487 2.828674 12 H 2.832137 2.191161 1.090411 2.066000 2.981822 13 H 3.332139 2.211141 1.085982 2.049847 3.215248 14 H 2.178071 1.091573 2.158123 2.796818 2.794649 15 H 2.202790 1.088392 2.173377 3.288383 3.355748 16 H 1.091367 2.168123 2.766527 2.853375 2.151846 17 H 1.088485 2.207945 3.352205 3.287280 2.178962 6 7 8 9 10 6 H 0.000000 7 H 1.780361 0.000000 8 B 2.605056 3.179491 0.000000 9 H 2.623343 3.775627 1.211702 0.000000 10 H 3.740011 4.016969 1.204980 2.022394 0.000000 11 H 2.619007 3.036006 1.205115 2.023322 2.018184 12 H 3.460169 3.844332 2.730050 2.711587 2.821189 13 H 4.022585 3.623584 2.956458 3.595234 2.662451 14 H 3.851030 2.890994 4.353401 4.886171 4.618460 15 H 4.170950 3.937014 4.661876 4.791011 4.927944 16 H 2.396241 3.050107 3.948789 3.698544 4.755592 17 H 2.788709 2.435614 4.693885 4.830826 5.488364 11 12 13 14 15 11 H 0.000000 12 H 3.842607 0.000000 13 H 3.831532 1.780275 0.000000 14 H 4.897663 3.066139 2.427019 0.000000 15 H 5.495403 2.448594 2.759833 1.765153 0.000000 16 H 4.553109 2.795048 3.830295 3.063516 2.447103 17 H 5.007451 3.884586 4.202979 2.468067 2.717916 16 17 16 H 0.000000 17 H 1.764808 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.400347 -0.755904 0.325504 2 6 0 -1.500534 0.707325 -0.126412 3 6 0 -0.074298 1.199287 0.051475 4 8 0 0.744480 0.037596 -0.270671 5 6 0 -0.049132 -1.188044 -0.221793 6 1 0 0.493275 -1.889347 0.405011 7 1 0 -0.100797 -1.566951 -1.242054 8 5 0 2.266520 0.006069 0.182930 9 1 0 2.253328 -0.203859 1.376235 10 1 0 2.684226 1.097548 -0.110622 11 1 0 2.753504 -0.888827 -0.460740 12 1 0 0.155420 1.487971 1.077578 13 1 0 0.229645 1.989094 -0.629099 14 1 0 -1.798221 0.772291 -1.174599 15 1 0 -2.206458 1.289474 0.462969 16 1 0 -1.394439 -0.813364 1.415341 17 1 0 -2.212060 -1.381124 -0.041948 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4009325 3.0793153 2.3209626 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 257.0042680427 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 3.44D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000985 0.001105 0.000218 Ang= -0.17 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.175800435 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0044 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 0.000570126 -0.000873847 -0.000396892 2 6 0.000600185 -0.000106924 0.000405199 3 6 0.001079085 -0.000222797 -0.000413458 4 8 -0.008893262 0.004458295 0.003684587 5 6 0.001223952 -0.000090880 -0.001406211 6 1 -0.000194376 -0.000525528 -0.001406297 7 1 -0.000210738 0.000638918 -0.000377059 8 5 0.009179894 -0.000630486 -0.001367245 9 1 -0.000570847 -0.000656022 -0.000226685 10 1 -0.000157740 -0.000127639 0.000308544 11 1 -0.000320792 0.000023930 -0.000263174 12 1 -0.000159230 -0.001240174 0.000098067 13 1 0.000128834 -0.000168657 0.001254870 14 1 -0.000413174 0.000541534 -0.000079895 15 1 -0.000508756 -0.000950626 0.000276577 16 1 -0.000485577 -0.000731826 -0.000087637 17 1 -0.000867584 0.000662728 -0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.009179894 RMS 0.002060873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008341021 RMS 0.001015476 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.17D-03 DEPred=-2.59D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 8.4853D-01 1.1172D+00 Trust test= 1.22D+00 RLast= 3.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00460 0.00467 0.00797 0.02397 Eigenvalues --- 0.02916 0.04607 0.04790 0.05069 0.05303 Eigenvalues --- 0.05544 0.05963 0.06151 0.06657 0.06764 Eigenvalues --- 0.08171 0.08315 0.08610 0.08795 0.08950 Eigenvalues --- 0.09716 0.11227 0.14266 0.16000 0.16041 Eigenvalues --- 0.18953 0.20751 0.20936 0.23517 0.27247 Eigenvalues --- 0.27534 0.28232 0.30945 0.31486 0.31528 Eigenvalues --- 0.31540 0.31759 0.31975 0.31978 0.31980 Eigenvalues --- 0.32059 0.32113 0.32118 0.32123 0.38462 RFO step: Lambda=-7.74086299D-04 EMin= 3.33414775D-03 Quartic linear search produced a step of 0.20661. Iteration 1 RMS(Cart)= 0.02218471 RMS(Int)= 0.00079539 Iteration 2 RMS(Cart)= 0.00103628 RMS(Int)= 0.00046607 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00046607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90016 0.00096 0.00164 0.00146 0.00278 2.90294 R2 2.87341 0.00130 -0.00163 0.00651 0.00464 2.87806 R3 2.06238 0.00062 -0.00268 0.00247 -0.00022 2.06217 R4 2.05694 0.00095 -0.00282 0.00366 0.00084 2.05778 R5 2.87078 0.00052 -0.00248 0.00035 -0.00217 2.86861 R6 2.06277 0.00060 -0.00275 0.00245 -0.00029 2.06248 R7 2.05676 0.00110 -0.00273 0.00415 0.00142 2.05819 R8 2.75388 0.00124 -0.00513 0.00535 0.00061 2.75449 R9 2.06058 0.00106 -0.00202 0.00380 0.00178 2.06236 R10 2.05221 0.00103 -0.00234 0.00367 0.00132 2.05353 R11 2.76081 0.00191 -0.00423 0.00949 0.00551 2.76632 R12 3.00184 0.00834 0.01134 0.03111 0.04245 3.04429 R13 2.05182 0.00119 -0.00235 0.00423 0.00188 2.05370 R14 2.05900 0.00069 -0.00217 0.00249 0.00031 2.05931 R15 2.28978 0.00059 0.01006 0.00152 0.01157 2.30136 R16 2.27708 0.00021 0.00918 0.00019 0.00937 2.28646 R17 2.27734 0.00011 0.00914 -0.00017 0.00898 2.28631 A1 1.79568 0.00041 -0.00051 0.00469 0.00365 1.79933 A2 1.92261 -0.00038 0.00097 -0.00283 -0.00180 1.92081 A3 1.98183 -0.00017 0.00129 -0.00504 -0.00355 1.97828 A4 1.91735 0.00032 0.00125 0.00627 0.00754 1.92489 A5 1.95836 -0.00025 -0.00207 -0.00220 -0.00398 1.95438 A6 1.88694 0.00008 -0.00081 -0.00043 -0.00133 1.88561 A7 1.78543 0.00041 -0.00215 -0.00039 -0.00311 1.78232 A8 1.93618 -0.00021 0.00264 -0.00150 0.00143 1.93761 A9 1.97452 -0.00028 0.00057 -0.00329 -0.00272 1.97180 A10 1.92752 -0.00001 0.00221 0.00197 0.00423 1.93175 A11 1.95228 -0.00005 -0.00261 0.00184 -0.00049 1.95179 A12 1.88733 0.00013 -0.00054 0.00134 0.00071 1.88804 A13 1.81672 -0.00053 0.00117 -0.00107 0.00017 1.81689 A14 1.97546 -0.00042 0.00082 -0.00679 -0.00601 1.96946 A15 2.00964 0.00012 0.00329 -0.00020 0.00309 2.01273 A16 1.87622 0.00053 0.00041 0.00436 0.00486 1.88108 A17 1.85873 0.00049 -0.00504 0.00705 0.00187 1.86059 A18 1.91583 -0.00010 -0.00109 -0.00182 -0.00294 1.91289 A19 1.93495 0.00070 -0.00133 -0.00545 -0.00913 1.92582 A20 2.08408 -0.00075 -0.00600 -0.01977 -0.02796 2.05612 A21 2.08780 -0.00044 -0.00544 -0.01832 -0.02609 2.06171 A22 1.83003 -0.00092 0.00339 0.00443 0.00771 1.83774 A23 2.00392 -0.00039 0.00248 -0.00690 -0.00450 1.99941 A24 1.97549 0.00026 0.00091 -0.00224 -0.00123 1.97426 A25 1.86483 0.00116 -0.00515 0.01119 0.00612 1.87094 A26 1.86103 0.00011 -0.00104 -0.00217 -0.00325 1.85777 A27 1.91732 -0.00014 -0.00101 -0.00261 -0.00369 1.91364 A28 1.84858 -0.00120 -0.00777 -0.00758 -0.01565 1.83292 A29 1.81791 -0.00020 -0.00932 0.00089 -0.00873 1.80918 A30 1.82287 -0.00032 -0.00878 -0.00026 -0.00933 1.81353 A31 1.98299 0.00043 0.00709 0.00105 0.00775 1.99074 A32 1.98423 0.00043 0.00704 0.00068 0.00733 1.99155 A33 1.98497 0.00053 0.00821 0.00397 0.01183 1.99680 D1 -0.66823 -0.00015 0.00309 0.00983 0.01318 -0.65506 D2 1.38740 -0.00003 0.00567 0.01124 0.01702 1.40442 D3 -2.77129 -0.00021 0.00730 0.00953 0.01705 -2.75424 D4 1.37509 0.00027 0.00469 0.01829 0.02302 1.39811 D5 -2.85247 0.00039 0.00727 0.01969 0.02686 -2.82560 D6 -0.72797 0.00021 0.00890 0.01799 0.02690 -0.70107 D7 -2.78895 -0.00002 0.00524 0.01215 0.01754 -2.77141 D8 -0.73332 0.00010 0.00782 0.01355 0.02138 -0.71194 D9 1.39118 -0.00008 0.00945 0.01185 0.02141 1.41259 D10 0.48993 -0.00048 -0.01058 -0.03773 -0.04842 0.44151 D11 2.53081 0.00013 -0.01337 -0.02482 -0.03830 2.49251 D12 -1.53165 -0.00018 -0.01180 -0.03668 -0.04857 -1.58022 D13 -1.55713 -0.00040 -0.01198 -0.03971 -0.05166 -1.60879 D14 0.48375 0.00021 -0.01477 -0.02680 -0.04154 0.44221 D15 2.70448 -0.00010 -0.01320 -0.03866 -0.05181 2.65267 D16 2.62652 -0.00056 -0.01045 -0.04201 -0.05251 2.57401 D17 -1.61578 0.00005 -0.01324 -0.02910 -0.04239 -1.65817 D18 0.60494 -0.00026 -0.01167 -0.04097 -0.05266 0.55228 D19 0.59750 0.00002 0.00771 0.02251 0.03045 0.62796 D20 -1.43421 -0.00008 0.00613 0.02130 0.02751 -1.40670 D21 2.62528 0.00034 0.00403 0.03030 0.03443 2.65970 D22 -1.46429 0.00005 0.00482 0.02357 0.02860 -1.43569 D23 2.78718 -0.00005 0.00324 0.02236 0.02566 2.81283 D24 0.56348 0.00037 0.00114 0.03136 0.03257 0.59605 D25 2.71592 -0.00008 0.00572 0.01929 0.02512 2.74105 D26 0.68421 -0.00018 0.00413 0.01808 0.02218 0.70639 D27 -1.53949 0.00024 0.00204 0.02708 0.02910 -1.51040 D28 -0.30510 -0.00027 -0.01550 -0.04789 -0.06335 -0.36845 D29 -2.84091 0.00058 0.00813 0.02418 0.03226 -2.80866 D30 1.79480 -0.00078 -0.01377 -0.05418 -0.06787 1.72693 D31 -0.74101 0.00007 0.00986 0.01789 0.02774 -0.71328 D32 -2.43594 -0.00038 -0.01746 -0.05051 -0.06789 -2.50383 D33 1.31143 0.00047 0.00616 0.02156 0.02771 1.33915 D34 -0.12012 0.00049 0.01588 0.05425 0.07001 -0.05011 D35 -2.25423 0.00084 0.01377 0.05428 0.06801 -2.18621 D36 1.97928 0.00037 0.01812 0.05285 0.07088 2.05016 D37 2.41423 -0.00049 -0.00798 -0.01855 -0.02665 2.38758 D38 0.28012 -0.00014 -0.01009 -0.01852 -0.02865 0.25148 D39 -1.76956 -0.00060 -0.00574 -0.01995 -0.02578 -1.79533 D40 1.30462 -0.00029 -0.01366 -0.04482 -0.05785 1.24677 D41 -0.79160 -0.00015 -0.01321 -0.04298 -0.05558 -0.84717 D42 -2.87857 -0.00051 -0.01395 -0.04770 -0.06101 -2.93958 D43 -1.17831 0.00026 0.01093 0.02925 0.03955 -1.13876 D44 3.00866 0.00041 0.01138 0.03109 0.04182 3.05048 D45 0.92168 0.00004 0.01063 0.02637 0.03639 0.95807 Item Value Threshold Converged? Maximum Force 0.008341 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.088719 0.001800 NO RMS Displacement 0.022312 0.001200 NO Predicted change in Energy=-4.856132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007276 -0.000454 0.007024 2 6 0 -0.005162 0.002106 1.543190 3 6 0 1.479399 0.014668 1.859830 4 8 0 2.058575 0.848201 0.813687 5 6 0 1.161240 0.912171 -0.341142 6 1 0 1.733967 0.600881 -1.210716 7 1 0 0.870828 1.956990 -0.448608 8 5 0 3.640839 0.719175 0.539785 9 1 0 3.781527 -0.367476 0.008280 10 1 0 4.129102 0.795035 1.644231 11 1 0 3.888546 1.658079 -0.181932 12 1 0 1.936029 -0.974041 1.789151 13 1 0 1.748665 0.473678 2.807292 14 1 0 -0.490190 0.898415 1.933794 15 1 0 -0.503058 -0.867245 1.970468 16 1 0 0.176533 -1.009456 -0.365751 17 1 0 -0.942821 0.352957 -0.423820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536169 0.000000 3 C 2.375567 1.518005 0.000000 4 O 2.374587 2.346714 1.457614 0.000000 5 C 1.523002 2.395708 2.398127 1.463875 0.000000 6 H 2.208262 3.311661 3.136352 2.065125 1.086773 7 H 2.193230 2.925097 3.077638 2.057558 1.089741 8 B 3.756387 3.848939 2.628815 1.610971 2.638501 9 H 3.806538 4.102627 2.978937 2.257235 2.936919 10 H 4.519167 4.210830 2.770629 2.231527 3.572622 11 H 4.238380 4.569382 3.559997 2.235162 2.831947 12 H 2.810744 2.186683 1.091354 2.070535 2.948939 13 H 3.339107 2.212747 1.086683 2.052018 3.232643 14 H 2.180278 1.091418 2.160037 2.784486 2.811181 15 H 2.202780 1.089146 2.172590 3.292850 3.358534 16 H 1.091252 2.168023 2.774797 2.895522 2.159376 17 H 1.088931 2.207131 3.346139 3.284063 2.178676 6 7 8 9 10 6 H 0.000000 7 H 1.779002 0.000000 8 B 2.591217 3.190935 0.000000 9 H 2.572191 3.752873 1.217825 0.000000 10 H 3.731633 4.043076 1.209941 2.036805 0.000000 11 H 2.611182 3.044189 1.209866 2.037279 2.034104 12 H 3.394173 3.838380 2.708186 2.635391 2.821383 13 H 4.020048 3.683979 2.963474 3.560131 2.668794 14 H 3.863074 2.940882 4.363575 4.853622 4.629513 15 H 4.156875 3.964316 4.662130 4.738946 4.932192 16 H 2.394317 3.047739 3.976125 3.680763 4.787381 17 H 2.801048 2.421335 4.698147 4.798457 5.495150 11 12 13 14 15 11 H 0.000000 12 H 3.824336 0.000000 13 H 3.862299 1.779778 0.000000 14 H 4.922064 3.068151 2.440466 0.000000 15 H 5.504205 2.448147 2.751110 1.766088 0.000000 16 H 4.574776 2.782208 3.839204 3.061437 2.437209 17 H 5.010386 3.865998 4.206989 2.461857 2.723031 16 17 16 H 0.000000 17 H 1.764226 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.404786 -0.754822 0.320815 2 6 0 -1.498998 0.712488 -0.124094 3 6 0 -0.070768 1.193242 0.058587 4 8 0 0.741784 0.040664 -0.310140 5 6 0 -0.045087 -1.189668 -0.209903 6 1 0 0.499130 -1.866841 0.443045 7 1 0 -0.092066 -1.608503 -1.214844 8 5 0 2.271332 0.007163 0.194425 9 1 0 2.203641 -0.191590 1.394014 10 1 0 2.693737 1.101761 -0.101186 11 1 0 2.763796 -0.904288 -0.430484 12 1 0 0.161576 1.447128 1.094257 13 1 0 0.232286 2.008151 -0.593304 14 1 0 -1.799410 0.785620 -1.170803 15 1 0 -2.201252 1.293332 0.472310 16 1 0 -1.423479 -0.817497 1.410105 17 1 0 -2.211056 -1.375834 -0.066538 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3779192 3.0701149 2.3186657 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.6184422338 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 3.37D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000006 0.001162 0.000383 Ang= 0.14 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.176487935 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0046 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 0.000134412 -0.000444191 0.000319577 2 6 0.000444236 -0.000516751 -0.000208142 3 6 0.000704641 -0.000360985 0.000654325 4 8 -0.005050733 0.002310353 0.002175424 5 6 0.000550303 0.000483037 -0.001911800 6 1 -0.000068428 -0.000571895 -0.000525302 7 1 -0.000004586 0.000319837 0.000002646 8 5 0.005941573 -0.000542033 -0.000940681 9 1 -0.000394960 0.002001139 0.001017859 10 1 -0.000755255 -0.000221140 -0.002228505 11 1 -0.000360103 -0.001983652 0.001335404 12 1 -0.000023212 -0.000668661 -0.000191350 13 1 0.000017010 0.000085581 0.000528417 14 1 -0.000142894 0.000657332 0.000063782 15 1 -0.000349314 -0.000533915 0.000184628 16 1 -0.000008526 -0.000433134 -0.000269542 17 1 -0.000634165 0.000419078 -0.000006741 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941573 RMS 0.001386061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004550178 RMS 0.000712786 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -6.87D-04 DEPred=-4.86D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.4270D+00 8.6952D-01 Trust test= 1.42D+00 RLast= 2.90D-01 DXMaxT set to 8.70D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00458 0.00471 0.00701 0.02412 Eigenvalues --- 0.02928 0.04616 0.04766 0.05064 0.05374 Eigenvalues --- 0.05554 0.05950 0.06154 0.06629 0.06798 Eigenvalues --- 0.08309 0.08380 0.08605 0.08802 0.08879 Eigenvalues --- 0.09671 0.11199 0.14510 0.16000 0.16039 Eigenvalues --- 0.17740 0.19922 0.20877 0.22430 0.27219 Eigenvalues --- 0.27384 0.28208 0.31073 0.31464 0.31529 Eigenvalues --- 0.31540 0.31974 0.31978 0.31980 0.32030 Eigenvalues --- 0.32110 0.32117 0.32123 0.33186 0.36310 RFO step: Lambda=-2.24208137D-04 EMin= 2.83910714D-03 Quartic linear search produced a step of 0.67944. Iteration 1 RMS(Cart)= 0.02235462 RMS(Int)= 0.00078428 Iteration 2 RMS(Cart)= 0.00090200 RMS(Int)= 0.00055384 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00055384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90294 0.00050 0.00189 0.00034 0.00184 2.90478 R2 2.87806 0.00083 0.00315 0.00241 0.00524 2.88330 R3 2.06217 0.00049 -0.00015 0.00102 0.00087 2.06304 R4 2.05778 0.00068 0.00057 0.00137 0.00194 2.05972 R5 2.86861 0.00030 -0.00147 -0.00053 -0.00200 2.86661 R6 2.06248 0.00063 -0.00020 0.00175 0.00155 2.06404 R7 2.05819 0.00066 0.00097 0.00099 0.00196 2.06015 R8 2.75449 0.00079 0.00041 0.00136 0.00224 2.75674 R9 2.06236 0.00061 0.00121 0.00083 0.00204 2.06440 R10 2.05353 0.00050 0.00090 0.00022 0.00112 2.05465 R11 2.76632 0.00139 0.00374 0.00405 0.00807 2.77439 R12 3.04429 0.00455 0.02884 0.01160 0.04045 3.08474 R13 2.05370 0.00055 0.00128 0.00020 0.00148 2.05519 R14 2.05931 0.00031 0.00021 -0.00014 0.00007 2.05939 R15 2.30136 -0.00228 0.00786 -0.01105 -0.00319 2.29817 R16 2.28646 -0.00235 0.00637 -0.01093 -0.00457 2.28189 R17 2.28631 -0.00241 0.00610 -0.01105 -0.00495 2.28136 A1 1.79933 0.00032 0.00248 0.00280 0.00457 1.80390 A2 1.92081 -0.00015 -0.00123 0.00130 0.00016 1.92097 A3 1.97828 -0.00012 -0.00241 -0.00151 -0.00364 1.97464 A4 1.92489 0.00001 0.00512 -0.00280 0.00234 1.92723 A5 1.95438 -0.00017 -0.00270 -0.00028 -0.00259 1.95178 A6 1.88561 0.00010 -0.00090 0.00046 -0.00056 1.88505 A7 1.78232 0.00040 -0.00211 0.00144 -0.00139 1.78093 A8 1.93761 -0.00019 0.00097 -0.00113 0.00021 1.93782 A9 1.97180 -0.00014 -0.00184 0.00037 -0.00143 1.97038 A10 1.93175 -0.00013 0.00287 -0.00353 -0.00062 1.93112 A11 1.95179 -0.00008 -0.00033 0.00166 0.00171 1.95350 A12 1.88804 0.00014 0.00048 0.00102 0.00137 1.88941 A13 1.81689 -0.00046 0.00012 -0.00310 -0.00298 1.81391 A14 1.96946 -0.00018 -0.00408 0.00080 -0.00330 1.96616 A15 2.01273 0.00012 0.00210 0.00077 0.00288 2.01561 A16 1.88108 0.00022 0.00330 -0.00079 0.00266 1.88374 A17 1.86059 0.00029 0.00127 -0.00211 -0.00100 1.85960 A18 1.91289 0.00003 -0.00200 0.00366 0.00166 1.91455 A19 1.92582 0.00057 -0.00620 0.00086 -0.00830 1.91752 A20 2.05612 -0.00056 -0.01900 -0.00768 -0.02917 2.02694 A21 2.06171 -0.00031 -0.01773 -0.00684 -0.02724 2.03447 A22 1.83774 -0.00073 0.00524 -0.00115 0.00382 1.84156 A23 1.99941 -0.00023 -0.00306 -0.00257 -0.00573 1.99369 A24 1.97426 0.00027 -0.00084 0.00293 0.00228 1.97653 A25 1.87094 0.00073 0.00416 -0.00048 0.00386 1.87480 A26 1.85777 -0.00004 -0.00221 -0.00343 -0.00562 1.85215 A27 1.91364 0.00003 -0.00250 0.00407 0.00153 1.91516 A28 1.83292 -0.00038 -0.01064 -0.00087 -0.01160 1.82132 A29 1.80918 0.00042 -0.00593 0.00399 -0.00201 1.80717 A30 1.81353 0.00030 -0.00634 0.00317 -0.00324 1.81029 A31 1.99074 -0.00009 0.00526 -0.00178 0.00336 1.99411 A32 1.99155 -0.00008 0.00498 -0.00184 0.00301 1.99456 A33 1.99680 -0.00009 0.00804 -0.00129 0.00669 2.00350 D1 -0.65506 -0.00007 0.00895 0.00540 0.01470 -0.64035 D2 1.40442 -0.00009 0.01156 0.00159 0.01331 1.41772 D3 -2.75424 -0.00014 0.01159 0.00235 0.01423 -2.74001 D4 1.39811 0.00005 0.01564 0.00424 0.01995 1.41806 D5 -2.82560 0.00003 0.01825 0.00043 0.01855 -2.80705 D6 -0.70107 -0.00002 0.01827 0.00119 0.01947 -0.68160 D7 -2.77141 -0.00001 0.01191 0.00474 0.01685 -2.75456 D8 -0.71194 -0.00003 0.01453 0.00092 0.01546 -0.69649 D9 1.41259 -0.00008 0.01455 0.00169 0.01637 1.42896 D10 0.44151 -0.00035 -0.03290 -0.01758 -0.05064 0.39087 D11 2.49251 -0.00007 -0.02602 -0.02033 -0.04653 2.44597 D12 -1.58022 0.00001 -0.03300 -0.01426 -0.04737 -1.62759 D13 -1.60879 -0.00036 -0.03510 -0.01931 -0.05438 -1.66317 D14 0.44221 -0.00008 -0.02822 -0.02207 -0.05027 0.39194 D15 2.65267 0.00000 -0.03520 -0.01600 -0.05111 2.60156 D16 2.57401 -0.00038 -0.03568 -0.01779 -0.05354 2.52047 D17 -1.65817 -0.00010 -0.02880 -0.02055 -0.04944 -1.70761 D18 0.55228 -0.00002 -0.03578 -0.01447 -0.05027 0.50201 D19 0.62796 -0.00009 0.02069 0.00698 0.02798 0.65594 D20 -1.40670 0.00001 0.01869 0.00938 0.02820 -1.37850 D21 2.65970 0.00002 0.02339 0.00278 0.02630 2.68600 D22 -1.43569 -0.00003 0.01943 0.00908 0.02877 -1.40692 D23 2.81283 0.00008 0.01743 0.01147 0.02899 2.84182 D24 0.59605 0.00009 0.02213 0.00488 0.02709 0.62314 D25 2.74105 -0.00006 0.01707 0.00910 0.02630 2.76735 D26 0.70639 0.00004 0.01507 0.01149 0.02651 0.73290 D27 -1.51040 0.00005 0.01977 0.00490 0.02462 -1.48578 D28 -0.36845 -0.00009 -0.04304 -0.01864 -0.06160 -0.43005 D29 -2.80866 0.00037 0.02192 0.00076 0.02260 -2.78606 D30 1.72693 -0.00043 -0.04612 -0.01968 -0.06568 1.66125 D31 -0.71328 0.00003 0.01884 -0.00028 0.01852 -0.69476 D32 -2.50383 -0.00014 -0.04613 -0.01691 -0.06291 -2.56674 D33 1.33915 0.00033 0.01883 0.00249 0.02128 1.36043 D34 -0.05011 0.00031 0.04757 0.02299 0.07035 0.02024 D35 -2.18621 0.00059 0.04621 0.02687 0.07296 -2.11326 D36 2.05016 0.00023 0.04816 0.02411 0.07212 2.12228 D37 2.38758 -0.00027 -0.01811 0.00315 -0.01508 2.37250 D38 0.25148 0.00002 -0.01946 0.00703 -0.01247 0.23901 D39 -1.79533 -0.00035 -0.01751 0.00427 -0.01330 -1.80864 D40 1.24677 -0.00010 -0.03930 -0.01535 -0.05386 1.19292 D41 -0.84717 -0.00002 -0.03776 -0.01476 -0.05175 -0.89892 D42 -2.93958 -0.00022 -0.04145 -0.01636 -0.05698 -2.99657 D43 -1.13876 0.00006 0.02687 0.00256 0.02863 -1.11013 D44 3.05048 0.00014 0.02842 0.00315 0.03074 3.08121 D45 0.95807 -0.00006 0.02472 0.00155 0.02550 0.98357 Item Value Threshold Converged? Maximum Force 0.004550 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.083008 0.001800 NO RMS Displacement 0.022390 0.001200 NO Predicted change in Energy=-2.685144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011463 0.004938 0.009510 2 6 0 -0.002990 -0.002964 1.546610 3 6 0 1.482196 0.013847 1.854931 4 8 0 2.043289 0.889775 0.832177 5 6 0 1.165892 0.908425 -0.344799 6 1 0 1.752537 0.564818 -1.193660 7 1 0 0.879887 1.949576 -0.492534 8 5 0 3.642837 0.730765 0.547913 9 1 0 3.750188 -0.366384 0.034361 10 1 0 4.135098 0.814112 1.647389 11 1 0 3.895322 1.651545 -0.190906 12 1 0 1.945543 -0.969511 1.746648 13 1 0 1.755823 0.444117 2.815226 14 1 0 -0.489309 0.889845 1.945828 15 1 0 -0.496574 -0.878461 1.968958 16 1 0 0.155045 -1.004626 -0.371134 17 1 0 -0.946577 0.373869 -0.411755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537144 0.000000 3 C 2.374169 1.516945 0.000000 4 O 2.383637 2.344068 1.458801 0.000000 5 C 1.525775 2.402986 2.395649 1.468143 0.000000 6 H 2.207437 3.303533 3.109753 2.072233 1.087558 7 H 2.197311 2.958039 3.101680 2.057071 1.089780 8 B 3.764388 3.850689 2.625003 1.632375 2.638892 9 H 3.780015 4.062673 2.933059 2.264498 2.906455 10 H 4.531157 4.219187 2.778738 2.246322 3.576855 11 H 4.244343 4.577466 3.562398 2.248782 2.832966 12 H 2.792324 2.184264 1.092433 2.074309 2.916960 13 H 3.344880 2.214202 1.087276 2.052738 3.247977 14 H 2.181909 1.092241 2.159275 2.766635 2.826130 15 H 2.203444 1.090183 2.173648 3.296943 3.363068 16 H 1.091711 2.169341 2.784597 2.932946 2.163855 17 H 1.089959 2.206253 3.341619 3.279149 2.180083 6 7 8 9 10 6 H 0.000000 7 H 1.780632 0.000000 8 B 2.575626 3.194045 0.000000 9 H 2.523050 3.725576 1.216140 0.000000 10 H 3.716222 4.057703 1.207525 2.035581 0.000000 11 H 2.603462 3.045102 1.207244 2.035644 2.034237 12 H 3.322173 3.830226 2.684905 2.559772 2.825830 13 H 4.010704 3.738308 2.963731 3.516762 2.676133 14 H 3.871421 2.990542 4.365101 4.817172 4.634646 15 H 4.140496 3.993919 4.663014 4.694664 4.941720 16 H 2.385725 3.044248 4.002614 3.673803 4.819031 17 H 2.816568 2.413576 4.702240 4.775625 5.500664 11 12 13 14 15 11 H 0.000000 12 H 3.798117 0.000000 13 H 3.882289 1.782189 0.000000 14 H 4.936680 3.070078 2.448498 0.000000 15 H 5.509509 2.453904 2.745664 1.768472 0.000000 16 H 4.591012 2.773466 3.848926 3.061458 2.432397 17 H 5.012506 3.850679 4.209668 2.456323 2.727385 16 17 16 H 0.000000 17 H 1.765070 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.410604 -0.753147 0.313779 2 6 0 -1.496250 0.718543 -0.121654 3 6 0 -0.066334 1.188253 0.067648 4 8 0 0.737149 0.043005 -0.345783 5 6 0 -0.041568 -1.192638 -0.196690 6 1 0 0.502872 -1.840092 0.486809 7 1 0 -0.077436 -1.648889 -1.185714 8 5 0 2.274389 0.007767 0.202210 9 1 0 2.163553 -0.174298 1.399525 10 1 0 2.706006 1.095297 -0.096290 11 1 0 2.770734 -0.915628 -0.396473 12 1 0 0.170334 1.405789 1.111715 13 1 0 0.238757 2.022892 -0.558823 14 1 0 -1.793003 0.800582 -1.169603 15 1 0 -2.197990 1.298217 0.478377 16 1 0 -1.452222 -0.824672 1.402350 17 1 0 -2.212202 -1.368143 -0.095162 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3575612 3.0635806 2.3171996 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.3014425072 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 3.29D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000099 0.001149 0.000652 Ang= 0.15 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.176786696 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0046 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 -0.000402285 -0.000026552 0.000275450 2 6 -0.000012827 -0.000461869 -0.000149413 3 6 0.000385645 0.000055250 0.000642506 4 8 -0.001429956 -0.000366846 0.000274383 5 6 0.000234958 0.000700887 -0.000907608 6 1 -0.000069207 -0.000213673 0.000072109 7 1 0.000075841 -0.000074933 -0.000018435 8 5 0.002575620 -0.000160472 -0.000437183 9 1 -0.000241102 0.001717253 0.000812857 10 1 -0.000641158 -0.000088542 -0.001579801 11 1 -0.000300237 -0.001294667 0.001045578 12 1 -0.000063841 0.000023612 -0.000038583 13 1 -0.000102058 -0.000039744 0.000053911 14 1 0.000068031 0.000140815 -0.000041391 15 1 -0.000064460 0.000026106 -0.000002310 16 1 0.000068057 0.000037868 -0.000131851 17 1 -0.000081022 0.000025508 0.000129782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002575620 RMS 0.000643570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001914375 RMS 0.000363248 Search for a local minimum. Step number 5 out of a maximum of 102 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 3 4 5 DE= -2.99D-04 DEPred=-2.69D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.4623D+00 8.3041D-01 Trust test= 1.11D+00 RLast= 2.77D-01 DXMaxT set to 8.70D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00262 0.00459 0.00479 0.00915 0.02422 Eigenvalues --- 0.02970 0.04615 0.04769 0.05057 0.05374 Eigenvalues --- 0.05550 0.05929 0.06140 0.06614 0.06836 Eigenvalues --- 0.08389 0.08415 0.08591 0.08812 0.08868 Eigenvalues --- 0.09591 0.11174 0.14448 0.16000 0.16020 Eigenvalues --- 0.16763 0.19325 0.20867 0.21803 0.27148 Eigenvalues --- 0.27293 0.28194 0.30931 0.31434 0.31535 Eigenvalues --- 0.31541 0.31974 0.31978 0.31981 0.32019 Eigenvalues --- 0.32112 0.32119 0.32123 0.33534 0.34555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.36075866D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28455 -0.28455 Iteration 1 RMS(Cart)= 0.01242121 RMS(Int)= 0.00011729 Iteration 2 RMS(Cart)= 0.00008874 RMS(Int)= 0.00009475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90478 0.00001 0.00052 0.00004 0.00052 2.90530 R2 2.88330 0.00040 0.00149 0.00118 0.00261 2.88590 R3 2.06304 0.00002 0.00025 -0.00021 0.00003 2.06307 R4 2.05972 0.00003 0.00055 -0.00038 0.00018 2.05990 R5 2.86661 0.00017 -0.00057 0.00071 0.00016 2.86677 R6 2.06404 0.00007 0.00044 -0.00018 0.00026 2.06430 R7 2.06015 0.00001 0.00056 -0.00042 0.00014 2.06028 R8 2.75674 0.00030 0.00064 0.00008 0.00079 2.75753 R9 2.06440 -0.00005 0.00058 -0.00063 -0.00005 2.06435 R10 2.05465 0.00001 0.00032 -0.00031 0.00001 2.05466 R11 2.77439 0.00050 0.00229 0.00015 0.00247 2.77686 R12 3.08474 0.00138 0.01151 -0.00038 0.01113 3.09587 R13 2.05519 -0.00002 0.00042 -0.00046 -0.00004 2.05515 R14 2.05939 -0.00009 0.00002 -0.00047 -0.00045 2.05893 R15 2.29817 -0.00191 -0.00091 -0.00512 -0.00602 2.29215 R16 2.28189 -0.00171 -0.00130 -0.00423 -0.00553 2.27636 R17 2.28136 -0.00169 -0.00141 -0.00412 -0.00553 2.27583 A1 1.80390 0.00011 0.00130 0.00206 0.00316 1.80707 A2 1.92097 0.00000 0.00005 -0.00000 0.00009 1.92106 A3 1.97464 -0.00007 -0.00104 -0.00070 -0.00167 1.97297 A4 1.92723 -0.00010 0.00067 -0.00214 -0.00146 1.92577 A5 1.95178 0.00001 -0.00074 0.00098 0.00034 1.95213 A6 1.88505 0.00004 -0.00016 -0.00022 -0.00041 1.88464 A7 1.78093 0.00022 -0.00040 0.00264 0.00210 1.78302 A8 1.93782 -0.00013 0.00006 -0.00181 -0.00169 1.93613 A9 1.97038 -0.00003 -0.00041 0.00047 0.00009 1.97047 A10 1.93112 -0.00010 -0.00018 -0.00192 -0.00209 1.92903 A11 1.95350 -0.00003 0.00049 0.00095 0.00152 1.95502 A12 1.88941 0.00007 0.00039 -0.00033 0.00004 1.88945 A13 1.81391 -0.00016 -0.00085 -0.00131 -0.00223 1.81169 A14 1.96616 -0.00001 -0.00094 0.00099 0.00006 1.96622 A15 2.01561 -0.00001 0.00082 -0.00107 -0.00023 2.01538 A16 1.88374 0.00002 0.00076 -0.00019 0.00060 1.88434 A17 1.85960 0.00017 -0.00028 0.00112 0.00084 1.86043 A18 1.91455 0.00001 0.00047 0.00043 0.00090 1.91545 A19 1.91752 0.00020 -0.00236 0.00316 0.00023 1.91775 A20 2.02694 -0.00007 -0.00830 0.00609 -0.00257 2.02437 A21 2.03447 -0.00003 -0.00775 0.00550 -0.00264 2.03183 A22 1.84156 -0.00025 0.00109 -0.00132 -0.00040 1.84116 A23 1.99369 -0.00002 -0.00163 -0.00028 -0.00190 1.99179 A24 1.97653 0.00006 0.00065 0.00066 0.00136 1.97789 A25 1.87480 0.00020 0.00110 -0.00039 0.00078 1.87558 A26 1.85215 -0.00000 -0.00160 0.00044 -0.00111 1.85104 A27 1.91516 0.00002 0.00043 0.00078 0.00120 1.91636 A28 1.82132 -0.00016 -0.00330 0.00035 -0.00296 1.81836 A29 1.80717 0.00011 -0.00057 0.00061 0.00003 1.80720 A30 1.81029 0.00010 -0.00092 0.00075 -0.00018 1.81011 A31 1.99411 0.00002 0.00096 -0.00009 0.00086 1.99496 A32 1.99456 0.00001 0.00086 -0.00015 0.00070 1.99526 A33 2.00350 -0.00007 0.00190 -0.00108 0.00083 2.00432 D1 -0.64035 0.00005 0.00418 0.00696 0.01122 -0.62913 D2 1.41772 -0.00000 0.00379 0.00538 0.00920 1.42692 D3 -2.74001 -0.00003 0.00405 0.00397 0.00807 -2.73194 D4 1.41806 0.00000 0.00568 0.00558 0.01127 1.42933 D5 -2.80705 -0.00005 0.00528 0.00400 0.00925 -2.79780 D6 -0.68160 -0.00008 0.00554 0.00259 0.00813 -0.67347 D7 -2.75456 0.00000 0.00479 0.00482 0.00967 -2.74490 D8 -0.69649 -0.00005 0.00440 0.00324 0.00764 -0.68884 D9 1.42896 -0.00008 0.00466 0.00183 0.00652 1.43548 D10 0.39087 -0.00013 -0.01441 -0.00764 -0.02207 0.36880 D11 2.44597 -0.00007 -0.01324 -0.00913 -0.02241 2.42356 D12 -1.62759 -0.00000 -0.01348 -0.00770 -0.02119 -1.64878 D13 -1.66317 -0.00015 -0.01547 -0.00776 -0.02321 -1.68638 D14 0.39194 -0.00009 -0.01430 -0.00926 -0.02356 0.36838 D15 2.60156 -0.00002 -0.01454 -0.00783 -0.02233 2.57923 D16 2.52047 -0.00014 -0.01523 -0.00668 -0.02192 2.49855 D17 -1.70761 -0.00008 -0.01407 -0.00817 -0.02227 -1.72988 D18 0.50201 -0.00001 -0.01430 -0.00674 -0.02105 0.48097 D19 0.65594 -0.00013 0.00796 -0.00523 0.00277 0.65871 D20 -1.37850 -0.00005 0.00802 -0.00470 0.00334 -1.37517 D21 2.68600 -0.00004 0.00748 -0.00527 0.00221 2.68822 D22 -1.40692 -0.00005 0.00819 -0.00372 0.00451 -1.40241 D23 2.84182 0.00003 0.00825 -0.00319 0.00508 2.84690 D24 0.62314 0.00004 0.00771 -0.00377 0.00395 0.62710 D25 2.76735 -0.00004 0.00748 -0.00262 0.00488 2.77222 D26 0.73290 0.00004 0.00754 -0.00209 0.00545 0.73835 D27 -1.48578 0.00004 0.00701 -0.00267 0.00432 -1.48145 D28 -0.43005 0.00009 -0.01753 0.00027 -0.01725 -0.44730 D29 -2.78606 -0.00000 0.00643 -0.01741 -0.01099 -2.79705 D30 1.66125 0.00000 -0.01869 0.00063 -0.01804 1.64321 D31 -0.69476 -0.00009 0.00527 -0.01704 -0.01179 -0.70654 D32 -2.56674 0.00011 -0.01790 0.00162 -0.01625 -2.58300 D33 1.36043 0.00002 0.00606 -0.01605 -0.01000 1.35044 D34 0.02024 0.00006 0.02002 0.00495 0.02493 0.04517 D35 -2.11326 0.00012 0.02076 0.00621 0.02696 -2.08629 D36 2.12228 -0.00000 0.02052 0.00527 0.02576 2.14804 D37 2.37250 0.00013 -0.00429 0.02300 0.01869 2.39119 D38 0.23901 0.00020 -0.00355 0.02426 0.02072 0.25973 D39 -1.80864 0.00008 -0.00379 0.02332 0.01952 -1.78912 D40 1.19292 0.00010 -0.01532 0.00900 -0.00621 1.18670 D41 -0.89892 0.00010 -0.01473 0.00869 -0.00593 -0.90485 D42 -2.99657 0.00008 -0.01621 0.00932 -0.00678 -3.00335 D43 -1.11013 -0.00011 0.00815 -0.00886 -0.00083 -1.11096 D44 3.08121 -0.00010 0.00875 -0.00917 -0.00054 3.08067 D45 0.98357 -0.00012 0.00726 -0.00855 -0.00140 0.98218 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.050864 0.001800 NO RMS Displacement 0.012421 0.001200 NO Predicted change in Energy=-3.717635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019184 0.010297 0.011143 2 6 0 -0.002678 -0.005169 1.548393 3 6 0 1.483582 0.007101 1.852137 4 8 0 2.039936 0.890699 0.832800 5 6 0 1.168277 0.900012 -0.350166 6 1 0 1.755340 0.537902 -1.190980 7 1 0 0.893053 1.941487 -0.513509 8 5 0 3.647131 0.741115 0.552698 9 1 0 3.759607 -0.354640 0.044838 10 1 0 4.134436 0.831049 1.650654 11 1 0 3.894532 1.658501 -0.187290 12 1 0 1.945271 -0.975917 1.734349 13 1 0 1.760689 0.430158 2.814641 14 1 0 -0.483659 0.888340 1.952857 15 1 0 -0.498585 -0.880188 1.969194 16 1 0 0.131850 -0.999517 -0.375298 17 1 0 -0.952853 0.392452 -0.401697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537417 0.000000 3 C 2.376463 1.517030 0.000000 4 O 2.385415 2.342418 1.459220 0.000000 5 C 1.527155 2.407284 2.397258 1.469451 0.000000 6 H 2.207352 3.299958 3.100994 2.073921 1.087536 7 H 2.199303 2.973759 3.112371 2.057193 1.089541 8 B 3.777465 3.856093 2.628357 1.638264 2.642939 9 H 3.796522 4.066645 2.928733 2.264735 2.906057 10 H 4.540285 4.222017 2.783256 2.249305 3.578566 11 H 4.251250 4.579153 3.563574 2.251584 2.834483 12 H 2.793053 2.184362 1.092408 2.075092 2.909989 13 H 3.347213 2.214127 1.087280 2.053720 3.253877 14 H 2.181043 1.092379 2.157953 2.760989 2.834245 15 H 2.203804 1.090255 2.174850 3.297199 3.365557 16 H 1.091729 2.169658 2.793193 2.945031 2.164030 17 H 1.090053 2.205399 3.341329 3.275518 2.181620 6 7 8 9 10 6 H 0.000000 7 H 1.781168 0.000000 8 B 2.580811 3.187889 0.000000 9 H 2.518127 3.714981 1.212952 0.000000 10 H 3.717649 4.052559 1.204600 2.031009 0.000000 11 H 2.615201 3.032388 1.204320 2.030966 2.029845 12 H 3.299284 3.830310 2.690878 2.555827 2.839819 13 H 4.007073 3.756793 2.961712 3.504766 2.673995 14 H 3.875518 3.014534 4.364120 4.815687 4.628326 15 H 4.132537 4.007782 4.671407 4.702292 4.949211 16 H 2.380066 3.041059 4.030903 3.708504 4.845219 17 H 2.824612 2.412339 4.710869 4.792162 5.503182 11 12 13 14 15 11 H 0.000000 12 H 3.799009 0.000000 13 H 3.882486 1.782735 0.000000 14 H 4.933754 3.069674 2.447386 0.000000 15 H 5.513152 2.456980 2.745197 1.768666 0.000000 16 H 4.610659 2.782025 3.856526 3.059928 2.430706 17 H 5.014577 3.851526 4.208273 2.451525 2.728937 16 17 16 H 0.000000 17 H 1.764895 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.417883 -0.752129 0.304542 2 6 0 -1.494939 0.722532 -0.123344 3 6 0 -0.064536 1.187689 0.074035 4 8 0 0.735286 0.041871 -0.346329 5 6 0 -0.041309 -1.195285 -0.186233 6 1 0 0.496908 -1.830193 0.513731 7 1 0 -0.064453 -1.665831 -1.168654 8 5 0 2.280812 0.007548 0.195960 9 1 0 2.172571 -0.167946 1.391259 10 1 0 2.710984 1.090557 -0.109168 11 1 0 2.771525 -0.917615 -0.398734 12 1 0 0.169517 1.396250 1.120494 13 1 0 0.244282 2.026051 -0.545611 14 1 0 -1.784660 0.809706 -1.172988 15 1 0 -2.199149 1.301517 0.474586 16 1 0 -1.476316 -0.830236 1.391905 17 1 0 -2.215555 -1.361811 -0.119984 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3613985 3.0555633 2.3095454 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.1273408839 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 3.23D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 0.000555 0.000610 Ang= 0.10 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.176837388 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0046 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 -0.000162097 -0.000225893 0.000102149 2 6 -0.000061524 0.000013936 -0.000054686 3 6 0.000080261 0.000257295 -0.000227444 4 8 -0.000669499 -0.000588455 0.000042460 5 6 0.000142651 0.000437193 0.000267576 6 1 0.000004454 -0.000145155 0.000031246 7 1 0.000140490 -0.000054107 -0.000052179 8 5 0.001087463 -0.000085413 -0.000247166 9 1 -0.000131477 0.000637574 0.000293606 10 1 -0.000292723 0.000018300 -0.000464916 11 1 -0.000184927 -0.000352477 0.000339274 12 1 0.000009019 -0.000023696 0.000033373 13 1 -0.000024034 0.000014440 -0.000058434 14 1 0.000051326 0.000011310 0.000023152 15 1 0.000003324 0.000041369 -0.000054916 16 1 -0.000006858 0.000046221 -0.000093300 17 1 0.000014153 -0.000002442 0.000120203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087463 RMS 0.000270154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711759 RMS 0.000136404 Search for a local minimum. Step number 6 out of a maximum of 102 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 4 5 6 DE= -5.07D-05 DEPred=-3.72D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4623D+00 3.0302D-01 Trust test= 1.36D+00 RLast= 1.01D-01 DXMaxT set to 8.70D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00460 0.00479 0.00993 0.02384 Eigenvalues --- 0.02960 0.04644 0.04770 0.05050 0.05410 Eigenvalues --- 0.05542 0.05929 0.06176 0.06634 0.06863 Eigenvalues --- 0.08406 0.08439 0.08578 0.08795 0.08896 Eigenvalues --- 0.09473 0.11117 0.13996 0.16000 0.16110 Eigenvalues --- 0.16720 0.20260 0.20776 0.21028 0.27194 Eigenvalues --- 0.27251 0.27898 0.30442 0.31382 0.31523 Eigenvalues --- 0.31540 0.31962 0.31977 0.31981 0.32006 Eigenvalues --- 0.32087 0.32116 0.32121 0.32865 0.35022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.55682733D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.52603 -1.68364 0.15761 Iteration 1 RMS(Cart)= 0.01833410 RMS(Int)= 0.00014796 Iteration 2 RMS(Cart)= 0.00017905 RMS(Int)= 0.00006405 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90530 -0.00016 0.00050 -0.00058 -0.00003 2.90526 R2 2.88590 0.00016 0.00315 -0.00047 0.00269 2.88860 R3 2.06307 -0.00001 -0.00009 0.00016 0.00007 2.06314 R4 2.05990 -0.00006 -0.00004 -0.00007 -0.00011 2.05979 R5 2.86677 -0.00001 0.00056 -0.00060 -0.00002 2.86675 R6 2.06430 -0.00000 0.00015 0.00002 0.00018 2.06447 R7 2.06028 -0.00006 -0.00010 0.00002 -0.00008 2.06020 R8 2.75753 -0.00028 0.00085 -0.00294 -0.00214 2.75539 R9 2.06435 0.00002 -0.00039 0.00072 0.00032 2.06467 R10 2.05466 -0.00005 -0.00016 0.00001 -0.00015 2.05451 R11 2.77686 -0.00025 0.00250 -0.00335 -0.00090 2.77596 R12 3.09587 0.00046 0.01061 -0.00256 0.00805 3.10392 R13 2.05515 0.00003 -0.00030 0.00065 0.00035 2.05550 R14 2.05893 -0.00008 -0.00070 0.00021 -0.00049 2.05844 R15 2.29215 -0.00071 -0.00869 0.00320 -0.00549 2.28666 R16 2.27636 -0.00054 -0.00772 0.00326 -0.00446 2.27191 R17 2.27583 -0.00052 -0.00765 0.00331 -0.00434 2.27150 A1 1.80707 -0.00011 0.00411 -0.00207 0.00197 1.80904 A2 1.92106 0.00011 0.00011 0.00092 0.00107 1.92213 A3 1.97297 -0.00004 -0.00198 -0.00020 -0.00218 1.97078 A4 1.92577 -0.00001 -0.00260 0.00161 -0.00097 1.92480 A5 1.95213 0.00008 0.00093 -0.00038 0.00057 1.95270 A6 1.88464 -0.00002 -0.00054 0.00016 -0.00040 1.88424 A7 1.78302 -0.00001 0.00342 -0.00229 0.00116 1.78418 A8 1.93613 0.00003 -0.00260 0.00241 -0.00023 1.93590 A9 1.97047 -0.00003 0.00036 -0.00106 -0.00068 1.96978 A10 1.92903 -0.00005 -0.00309 0.00117 -0.00192 1.92712 A11 1.95502 0.00004 0.00205 -0.00060 0.00144 1.95646 A12 1.88945 0.00001 -0.00016 0.00035 0.00020 1.88965 A13 1.81169 0.00007 -0.00293 0.00050 -0.00254 1.80915 A14 1.96622 0.00000 0.00061 0.00086 0.00151 1.96772 A15 2.01538 -0.00004 -0.00081 -0.00024 -0.00104 2.01435 A16 1.88434 0.00000 0.00050 0.00150 0.00200 1.88634 A17 1.86043 -0.00005 0.00143 -0.00210 -0.00060 1.85983 A18 1.91545 0.00001 0.00111 -0.00050 0.00060 1.91604 A19 1.91775 -0.00000 0.00166 -0.00163 0.00017 1.91792 A20 2.02437 0.00012 0.00068 0.00243 0.00341 2.02778 A21 2.03183 -0.00001 0.00026 0.00083 0.00140 2.03323 A22 1.84116 0.00005 -0.00121 0.00131 -0.00008 1.84108 A23 1.99179 -0.00005 -0.00199 -0.00067 -0.00261 1.98919 A24 1.97789 0.00005 0.00172 0.00107 0.00282 1.98071 A25 1.87558 -0.00001 0.00058 -0.00055 0.00006 1.87564 A26 1.85104 -0.00005 -0.00081 -0.00004 -0.00077 1.85027 A27 1.91636 0.00001 0.00159 -0.00104 0.00052 1.91688 A28 1.81836 -0.00007 -0.00269 0.00069 -0.00199 1.81637 A29 1.80720 -0.00013 0.00036 -0.00199 -0.00162 1.80558 A30 1.81011 -0.00014 0.00023 -0.00216 -0.00192 1.80819 A31 1.99496 0.00011 0.00078 0.00112 0.00190 1.99687 A32 1.99526 0.00009 0.00059 0.00088 0.00147 1.99672 A33 2.00432 0.00006 0.00020 0.00065 0.00085 2.00517 D1 -0.62913 0.00004 0.01481 -0.00400 0.01081 -0.61833 D2 1.42692 -0.00001 0.01194 -0.00282 0.00911 1.43603 D3 -2.73194 0.00001 0.01008 -0.00135 0.00871 -2.72322 D4 1.42933 0.00001 0.01406 -0.00282 0.01124 1.44058 D5 -2.79780 -0.00003 0.01119 -0.00164 0.00955 -2.78825 D6 -0.67347 -0.00002 0.00933 -0.00017 0.00915 -0.66432 D7 -2.74490 0.00003 0.01210 -0.00210 0.01002 -2.73488 D8 -0.68884 -0.00001 0.00923 -0.00091 0.00832 -0.68052 D9 1.43548 0.00000 0.00737 0.00056 0.00793 1.44341 D10 0.36880 0.00003 -0.02569 0.00295 -0.02270 0.34610 D11 2.42356 0.00001 -0.02687 0.00275 -0.02411 2.39945 D12 -1.64878 0.00003 -0.02487 0.00165 -0.02317 -1.67195 D13 -1.68638 -0.00003 -0.02685 0.00225 -0.02457 -1.71095 D14 0.36838 -0.00004 -0.02803 0.00206 -0.02598 0.34240 D15 2.57923 -0.00002 -0.02603 0.00096 -0.02504 2.55418 D16 2.49855 -0.00005 -0.02502 0.00122 -0.02379 2.47476 D17 -1.72988 -0.00006 -0.02619 0.00102 -0.02519 -1.75507 D18 0.48097 -0.00004 -0.02419 -0.00008 -0.02426 0.45671 D19 0.65871 0.00003 -0.00019 0.00527 0.00500 0.66370 D20 -1.37517 -0.00001 0.00065 0.00278 0.00340 -1.37177 D21 2.68822 0.00000 -0.00077 0.00291 0.00209 2.69031 D22 -1.40241 0.00002 0.00234 0.00319 0.00550 -1.39692 D23 2.84690 -0.00002 0.00318 0.00071 0.00390 2.85080 D24 0.62710 -0.00001 0.00176 0.00084 0.00259 0.62969 D25 2.77222 0.00002 0.00330 0.00234 0.00560 2.77782 D26 0.73835 -0.00003 0.00414 -0.00015 0.00400 0.74235 D27 -1.48145 -0.00001 0.00272 -0.00002 0.00270 -1.47876 D28 -0.44730 0.00001 -0.01661 -0.00352 -0.02014 -0.46744 D29 -2.79705 -0.00008 -0.02034 -0.00546 -0.02580 -2.82285 D30 1.64321 0.00006 -0.01718 -0.00157 -0.01878 1.62443 D31 -0.70654 -0.00003 -0.02091 -0.00351 -0.02444 -0.73098 D32 -2.58300 0.00005 -0.01489 -0.00249 -0.01738 -2.60038 D33 1.35044 -0.00004 -0.01861 -0.00443 -0.02304 1.32740 D34 0.04517 -0.00002 0.02696 0.00014 0.02712 0.07230 D35 -2.08629 0.00001 0.02965 0.00051 0.03019 -2.05610 D36 2.14804 0.00003 0.02794 0.00200 0.02995 2.17799 D37 2.39119 0.00013 0.03090 0.00289 0.03380 2.42500 D38 0.25973 0.00017 0.03359 0.00326 0.03687 0.29660 D39 -1.78912 0.00019 0.03188 0.00475 0.03663 -1.75250 D40 1.18670 0.00006 -0.00099 0.00005 -0.00106 1.18565 D41 -0.90485 0.00002 -0.00089 -0.00064 -0.00164 -0.90649 D42 -3.00335 0.00007 -0.00137 0.00039 -0.00110 -3.00444 D43 -1.11096 -0.00005 -0.00577 -0.00098 -0.00663 -1.11759 D44 3.08067 -0.00009 -0.00567 -0.00166 -0.00721 3.07346 D45 0.98218 -0.00004 -0.00615 -0.00063 -0.00667 0.97551 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.071450 0.001800 NO RMS Displacement 0.018339 0.001200 NO Predicted change in Energy=-1.723784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029954 0.016633 0.013698 2 6 0 -0.003012 -0.004910 1.550710 3 6 0 1.484999 -0.005636 1.845958 4 8 0 2.037870 0.882839 0.830593 5 6 0 1.171936 0.885731 -0.356015 6 1 0 1.756920 0.500093 -1.188012 7 1 0 0.914258 1.928431 -0.537417 8 5 0 3.652854 0.756775 0.558884 9 1 0 3.781992 -0.335784 0.055049 10 1 0 4.129994 0.856691 1.657856 11 1 0 3.887738 1.675320 -0.180010 12 1 0 1.940342 -0.990644 1.718884 13 1 0 1.769689 0.409790 2.809481 14 1 0 -0.472630 0.891787 1.961671 15 1 0 -0.504919 -0.876729 1.970927 16 1 0 0.098889 -0.994056 -0.378556 17 1 0 -0.960222 0.417354 -0.388939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537400 0.000000 3 C 2.377553 1.517019 0.000000 4 O 2.386111 2.339202 1.458088 0.000000 5 C 1.528581 2.410258 2.396085 1.468975 0.000000 6 H 2.206979 3.294387 3.087826 2.073690 1.087723 7 H 2.202325 2.989894 3.121992 2.056020 1.089280 8 B 3.795802 3.863837 2.633899 1.642525 2.647380 9 H 3.828425 4.083226 2.931302 2.264613 2.910921 10 H 4.551278 4.223219 2.788367 2.249896 3.578635 11 H 4.258765 4.577827 3.564171 2.251967 2.833727 12 H 2.793624 2.185538 1.092578 2.075696 2.901109 13 H 3.348088 2.213357 1.087200 2.052241 3.256407 14 H 2.180931 1.092473 2.156634 2.753549 2.841884 15 H 2.203278 1.090211 2.175821 3.295788 3.366417 16 H 1.091767 2.170452 2.801203 2.957097 2.164610 17 H 1.089996 2.203814 3.339579 3.269937 2.183246 6 7 8 9 10 6 H 0.000000 7 H 1.781434 0.000000 8 B 2.590771 3.174045 0.000000 9 H 2.518890 3.701566 1.210047 0.000000 10 H 3.722581 4.038417 1.202242 2.027830 0.000000 11 H 2.633935 3.005560 1.202024 2.027554 2.026473 12 H 3.271999 3.829458 2.707724 2.566878 2.865475 13 H 3.998532 3.773560 2.954977 3.491724 2.664020 14 H 3.878765 3.040318 4.359548 4.821198 4.612775 15 H 4.121947 4.021788 4.685005 4.726607 4.958345 16 H 2.374187 3.038256 4.071224 3.766508 4.880784 17 H 2.833412 2.412276 4.721657 4.822130 5.503880 11 12 13 14 15 11 H 0.000000 12 H 3.808611 0.000000 13 H 3.876178 1.783183 0.000000 14 H 4.920725 3.070005 2.445219 0.000000 15 H 5.516786 2.460855 2.744476 1.768835 0.000000 16 H 4.639005 2.791095 3.863409 3.059363 2.428666 17 H 5.012868 3.852097 4.205040 2.447080 2.729637 16 17 16 H 0.000000 17 H 1.764626 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.427720 -0.750677 0.291562 2 6 0 -1.493337 0.726478 -0.129517 3 6 0 -0.063498 1.185582 0.085267 4 8 0 0.733181 0.040561 -0.339293 5 6 0 -0.040952 -1.196579 -0.171693 6 1 0 0.487278 -1.817174 0.548707 7 1 0 -0.044463 -1.683197 -1.146229 8 5 0 2.290069 0.007204 0.183081 9 1 0 2.196038 -0.162459 1.377479 10 1 0 2.714503 1.086541 -0.133576 11 1 0 2.768783 -0.919696 -0.414038 12 1 0 0.162734 1.385408 1.135323 13 1 0 0.253127 2.027117 -0.525936 14 1 0 -1.769553 0.820059 -1.182344 15 1 0 -2.203029 1.304572 0.462686 16 1 0 -1.509759 -0.835993 1.376895 17 1 0 -2.218405 -1.354505 -0.153749 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3838041 3.0449274 2.3003242 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.0234932141 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 3.17D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000125 0.000756 0.000670 Ang= 0.12 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.176863929 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0046 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 -0.000038659 -0.000073955 -0.000090600 2 6 -0.000042517 -0.000012669 0.000082408 3 6 -0.000055221 0.000411105 -0.000344578 4 8 -0.000074370 -0.000353662 0.000004091 5 6 0.000205639 0.000065404 0.000509279 6 1 -0.000027382 -0.000024554 -0.000077959 7 1 0.000075076 -0.000049391 -0.000109603 8 5 -0.000293295 0.000040629 -0.000012004 9 1 0.000026862 -0.000332181 -0.000165590 10 1 0.000108628 0.000074616 0.000401490 11 1 0.000010646 0.000353192 -0.000261185 12 1 -0.000023914 -0.000045320 0.000047254 13 1 0.000059288 -0.000069872 0.000000965 14 1 0.000052141 -0.000087719 -0.000006575 15 1 0.000022700 0.000021051 -0.000005984 16 1 -0.000051429 0.000080110 0.000015744 17 1 0.000045807 0.000003216 0.000012849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509279 RMS 0.000166452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431302 RMS 0.000096738 Search for a local minimum. Step number 7 out of a maximum of 102 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 4 5 6 7 DE= -2.65D-05 DEPred=-1.72D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 1.4623D+00 3.7828D-01 Trust test= 1.54D+00 RLast= 1.26D-01 DXMaxT set to 8.70D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00107 0.00459 0.00482 0.00794 0.02404 Eigenvalues --- 0.02945 0.04657 0.04801 0.05052 0.05439 Eigenvalues --- 0.05554 0.05942 0.06161 0.06645 0.06881 Eigenvalues --- 0.08421 0.08445 0.08568 0.08763 0.08869 Eigenvalues --- 0.09494 0.11129 0.14011 0.16001 0.16080 Eigenvalues --- 0.16759 0.20034 0.20885 0.21717 0.27153 Eigenvalues --- 0.27428 0.28119 0.30799 0.31379 0.31526 Eigenvalues --- 0.31540 0.31977 0.31977 0.31995 0.32008 Eigenvalues --- 0.32094 0.32117 0.32130 0.33513 0.44682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.31764630D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45222 -0.11141 -0.38322 0.04241 Iteration 1 RMS(Cart)= 0.01220524 RMS(Int)= 0.00006972 Iteration 2 RMS(Cart)= 0.00008093 RMS(Int)= 0.00003658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90526 -0.00002 0.00008 0.00026 0.00037 2.90563 R2 2.88860 -0.00000 0.00188 -0.00049 0.00139 2.88998 R3 2.06314 -0.00009 0.00001 -0.00020 -0.00019 2.06295 R4 2.05979 -0.00004 -0.00007 -0.00002 -0.00010 2.05970 R5 2.86675 -0.00006 0.00013 -0.00022 -0.00007 2.86668 R6 2.06447 -0.00010 0.00010 -0.00026 -0.00016 2.06432 R7 2.06020 -0.00003 -0.00007 0.00001 -0.00006 2.06014 R8 2.75539 -0.00026 -0.00079 -0.00082 -0.00162 2.75377 R9 2.06467 0.00002 0.00004 0.00015 0.00019 2.06487 R10 2.05451 -0.00001 -0.00011 0.00007 -0.00004 2.05447 R11 2.77596 -0.00031 0.00009 -0.00113 -0.00107 2.77489 R12 3.10392 -0.00015 0.00572 -0.00241 0.00331 3.10724 R13 2.05550 0.00005 0.00008 0.00021 0.00029 2.05579 R14 2.05844 -0.00005 -0.00038 0.00006 -0.00032 2.05812 R15 2.28666 0.00037 -0.00440 0.00280 -0.00161 2.28505 R16 2.27191 0.00042 -0.00371 0.00264 -0.00107 2.27084 R17 2.27150 0.00043 -0.00364 0.00264 -0.00099 2.27050 A1 1.80904 -0.00008 0.00178 -0.00027 0.00140 1.81044 A2 1.92213 0.00003 0.00051 -0.00045 0.00010 1.92224 A3 1.97078 0.00002 -0.00140 0.00073 -0.00065 1.97013 A4 1.92480 0.00001 -0.00104 0.00041 -0.00061 1.92419 A5 1.95270 0.00003 0.00049 -0.00034 0.00019 1.95289 A6 1.88424 -0.00002 -0.00030 -0.00008 -0.00040 1.88384 A7 1.78418 -0.00007 0.00130 -0.00059 0.00068 1.78487 A8 1.93590 0.00005 -0.00069 0.00059 -0.00012 1.93578 A9 1.96978 0.00002 -0.00022 0.00006 -0.00014 1.96965 A10 1.92712 -0.00002 -0.00155 0.00031 -0.00125 1.92587 A11 1.95646 0.00005 0.00110 -0.00034 0.00077 1.95723 A12 1.88965 -0.00002 0.00004 -0.00002 0.00003 1.88968 A13 1.80915 0.00009 -0.00178 0.00060 -0.00127 1.80788 A14 1.96772 -0.00004 0.00084 -0.00069 0.00018 1.96790 A15 2.01435 0.00001 -0.00067 0.00058 -0.00008 2.01427 A16 1.88634 0.00001 0.00099 0.00021 0.00122 1.88755 A17 1.85983 -0.00004 0.00006 0.00018 0.00028 1.86011 A18 1.91604 -0.00002 0.00051 -0.00074 -0.00025 1.91580 A19 1.91792 -0.00001 0.00051 -0.00050 -0.00005 1.91786 A20 2.02778 0.00014 0.00190 0.00073 0.00274 2.03052 A21 2.03323 -0.00009 0.00089 -0.00019 0.00081 2.03404 A22 1.84108 0.00008 -0.00034 0.00065 0.00014 1.84122 A23 1.98919 -0.00003 -0.00158 0.00004 -0.00149 1.98769 A24 1.98071 0.00000 0.00164 -0.00041 0.00126 1.98197 A25 1.87564 -0.00000 0.00013 0.00067 0.00084 1.87648 A26 1.85027 -0.00000 -0.00049 0.00029 -0.00013 1.85014 A27 1.91688 -0.00003 0.00058 -0.00105 -0.00050 1.91638 A28 1.81637 0.00002 -0.00142 0.00069 -0.00073 1.81564 A29 1.80558 -0.00010 -0.00064 -0.00032 -0.00096 1.80462 A30 1.80819 -0.00013 -0.00079 -0.00053 -0.00132 1.80686 A31 1.99687 0.00007 0.00101 0.00012 0.00113 1.99800 A32 1.99672 0.00005 0.00077 -0.00003 0.00075 1.99747 A33 2.00517 0.00005 0.00038 0.00002 0.00040 2.00558 D1 -0.61833 0.00005 0.00809 0.00021 0.00832 -0.61001 D2 1.43603 0.00000 0.00669 0.00050 0.00719 1.44322 D3 -2.72322 0.00003 0.00609 0.00095 0.00704 -2.71618 D4 1.44058 0.00004 0.00808 0.00033 0.00842 1.44899 D5 -2.78825 -0.00001 0.00668 0.00062 0.00730 -2.78096 D6 -0.66432 0.00002 0.00608 0.00107 0.00715 -0.65717 D7 -2.73488 0.00005 0.00711 0.00040 0.00754 -2.72734 D8 -0.68052 0.00000 0.00571 0.00069 0.00642 -0.67410 D9 1.44341 0.00003 0.00511 0.00114 0.00627 1.44968 D10 0.34610 0.00001 -0.01564 -0.00005 -0.01566 0.33044 D11 2.39945 0.00004 -0.01657 0.00122 -0.01535 2.38410 D12 -1.67195 -0.00004 -0.01569 -0.00058 -0.01624 -1.68820 D13 -1.71095 0.00001 -0.01672 0.00043 -0.01626 -1.72721 D14 0.34240 0.00004 -0.01765 0.00170 -0.01595 0.32645 D15 2.55418 -0.00004 -0.01677 -0.00010 -0.01684 2.53734 D16 2.47476 0.00000 -0.01596 0.00048 -0.01547 2.45929 D17 -1.75507 0.00003 -0.01689 0.00175 -0.01516 -1.77023 D18 0.45671 -0.00004 -0.01601 -0.00005 -0.01605 0.44065 D19 0.66370 0.00001 0.00202 0.00024 0.00221 0.66591 D20 -1.37177 -0.00003 0.00148 -0.00003 0.00143 -1.37034 D21 2.69031 0.00003 0.00058 0.00114 0.00169 2.69199 D22 -1.39692 0.00001 0.00280 -0.00025 0.00253 -1.39439 D23 2.85080 -0.00003 0.00226 -0.00052 0.00175 2.85255 D24 0.62969 0.00003 0.00137 0.00064 0.00201 0.63170 D25 2.77782 0.00001 0.00308 -0.00022 0.00284 2.78067 D26 0.74235 -0.00003 0.00254 -0.00049 0.00206 0.74442 D27 -1.47876 0.00003 0.00165 0.00068 0.00232 -1.47643 D28 -0.46744 -0.00002 -0.01237 -0.00038 -0.01276 -0.48020 D29 -2.82285 -0.00001 -0.01637 -0.00030 -0.01667 -2.83952 D30 1.62443 -0.00002 -0.01186 -0.00077 -0.01264 1.61179 D31 -0.73098 -0.00001 -0.01585 -0.00068 -0.01656 -0.74753 D32 -2.60038 -0.00006 -0.01073 -0.00143 -0.01216 -2.61254 D33 1.32740 -0.00005 -0.01473 -0.00135 -0.01608 1.31132 D34 0.07230 -0.00001 0.01778 0.00016 0.01794 0.09024 D35 -2.05610 -0.00001 0.01975 -0.00059 0.01917 -2.03693 D36 2.17799 0.00003 0.01926 0.00015 0.01940 2.19739 D37 2.42500 0.00009 0.02230 0.00053 0.02283 2.44783 D38 0.29660 0.00009 0.02427 -0.00023 0.02406 0.32066 D39 -1.75250 0.00013 0.02378 0.00052 0.02429 -1.72820 D40 1.18565 0.00002 -0.00031 -0.00052 -0.00089 1.18476 D41 -0.90649 -0.00001 -0.00057 -0.00082 -0.00144 -0.90793 D42 -3.00444 0.00003 -0.00039 -0.00049 -0.00093 -3.00538 D43 -1.11759 -0.00001 -0.00449 -0.00033 -0.00477 -1.12236 D44 3.07346 -0.00005 -0.00475 -0.00062 -0.00532 3.06814 D45 0.97551 -0.00001 -0.00457 -0.00029 -0.00481 0.97070 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.047044 0.001800 NO RMS Displacement 0.012207 0.001200 NO Predicted change in Energy=-6.323138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036753 0.021419 0.015334 2 6 0 -0.003129 -0.004916 1.552334 3 6 0 1.485916 -0.013647 1.841999 4 8 0 2.036857 0.877439 0.829107 5 6 0 1.174846 0.875941 -0.359660 6 1 0 1.757689 0.475198 -1.186205 7 1 0 0.928665 1.919024 -0.553400 8 5 0 3.655697 0.767110 0.562958 9 1 0 3.796646 -0.324304 0.061854 10 1 0 4.126708 0.874369 1.663263 11 1 0 3.882241 1.686712 -0.176374 12 1 0 1.936547 -1.000142 1.708912 13 1 0 1.775956 0.395995 2.806377 14 1 0 -0.465609 0.893264 1.967905 15 1 0 -0.508456 -0.874970 1.972026 16 1 0 0.076944 -0.989611 -0.380427 17 1 0 -0.964020 0.434804 -0.381240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537593 0.000000 3 C 2.378330 1.516983 0.000000 4 O 2.386389 2.337338 1.457230 0.000000 5 C 1.529314 2.412313 2.394876 1.468411 0.000000 6 H 2.206725 3.290985 3.079423 2.073936 1.087878 7 H 2.203722 3.000649 3.127887 2.055313 1.089110 8 B 3.806591 3.868062 2.636945 1.644279 2.649093 9 H 3.849239 4.094122 2.933410 2.264889 2.914121 10 H 4.558246 4.223861 2.791827 2.250179 3.578507 11 H 4.262448 4.576695 3.564747 2.251967 2.832125 12 H 2.793869 2.185712 1.092681 2.075916 2.894627 13 H 3.349051 2.213255 1.087178 2.051695 3.258139 14 H 2.180955 1.092389 2.155642 2.749445 2.847622 15 H 2.203330 1.090180 2.176306 3.294817 3.366891 16 H 1.091666 2.170622 2.806578 2.964810 2.164741 17 H 1.089946 2.203490 3.338575 3.265903 2.183991 6 7 8 9 10 6 H 0.000000 7 H 1.781111 0.000000 8 B 2.597540 3.163837 0.000000 9 H 2.520754 3.692746 1.209197 0.000000 10 H 3.727071 4.028943 1.201677 2.027380 0.000000 11 H 2.645986 2.986591 1.201499 2.026886 2.025816 12 H 3.254277 3.828238 2.718799 2.574786 2.883171 13 H 3.993409 3.784919 2.950269 3.483450 2.657365 14 H 3.881526 3.058293 4.356026 4.825176 4.602449 15 H 4.114947 4.031066 4.692769 4.741930 4.963897 16 H 2.370622 3.035704 4.096769 3.804527 4.904251 17 H 2.838539 2.411390 4.726915 4.841128 5.503519 11 12 13 14 15 11 H 0.000000 12 H 3.815653 0.000000 13 H 3.872879 1.783092 0.000000 14 H 4.912361 3.069596 2.444366 0.000000 15 H 5.518701 2.462304 2.744091 1.768759 0.000000 16 H 4.656675 2.797064 3.868108 3.058471 2.426905 17 H 5.009539 3.852414 4.203555 2.444807 2.731466 16 17 16 H 0.000000 17 H 1.764247 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.433692 -0.750185 0.282422 2 6 0 -1.492393 0.728971 -0.133321 3 6 0 -0.063026 1.184145 0.092432 4 8 0 0.731995 0.039895 -0.334363 5 6 0 -0.040241 -1.197085 -0.161848 6 1 0 0.480849 -1.808772 0.571489 7 1 0 -0.030916 -1.694506 -1.130685 8 5 0 2.295240 0.007139 0.174408 9 1 0 2.211199 -0.158425 1.369265 10 1 0 2.716430 1.084657 -0.150523 11 1 0 2.766232 -0.921942 -0.424403 12 1 0 0.157448 1.378223 1.144894 13 1 0 0.258756 2.028315 -0.512373 14 1 0 -1.760216 0.827282 -1.187797 15 1 0 -2.205327 1.306325 0.455645 16 1 0 -1.531743 -0.840186 1.365944 17 1 0 -2.218757 -1.350904 -0.176698 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3980653 3.0391186 2.2949005 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9713476349 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 3.12D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000510 0.000354 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.176872120 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0046 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 0.000036555 -0.000102738 -0.000115897 2 6 -0.000044664 0.000077231 0.000101210 3 6 -0.000109279 0.000269936 -0.000360697 4 8 0.000231484 -0.000147889 -0.000005261 5 6 0.000137101 -0.000028880 0.000500063 6 1 0.000002702 -0.000007280 -0.000067019 7 1 0.000065347 -0.000009308 -0.000094278 8 5 -0.000802595 0.000093705 0.000090322 9 1 0.000095140 -0.000589490 -0.000285006 10 1 0.000224079 0.000076915 0.000588139 11 1 0.000076745 0.000498117 -0.000403779 12 1 0.000003511 -0.000062364 0.000036879 13 1 0.000076552 -0.000044310 -0.000012450 14 1 0.000002477 -0.000072376 0.000002612 15 1 0.000034968 0.000001411 -0.000005825 16 1 -0.000070282 0.000032002 0.000020933 17 1 0.000040159 0.000015320 0.000010055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802595 RMS 0.000224371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660523 RMS 0.000134212 Search for a local minimum. Step number 8 out of a maximum of 102 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 4 5 6 7 8 DE= -8.19D-06 DEPred=-6.32D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 1.4623D+00 2.5032D-01 Trust test= 1.30D+00 RLast= 8.34D-02 DXMaxT set to 8.70D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00459 0.00482 0.00705 0.02424 Eigenvalues --- 0.02950 0.04682 0.04806 0.05051 0.05386 Eigenvalues --- 0.05546 0.05946 0.06154 0.06649 0.06895 Eigenvalues --- 0.08428 0.08443 0.08562 0.08777 0.08899 Eigenvalues --- 0.09539 0.11147 0.14597 0.16001 0.16044 Eigenvalues --- 0.16737 0.19868 0.20896 0.22092 0.27108 Eigenvalues --- 0.27401 0.28159 0.30956 0.31368 0.31534 Eigenvalues --- 0.31540 0.31977 0.31978 0.32002 0.32009 Eigenvalues --- 0.32091 0.32118 0.32136 0.33538 0.48086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.18681160D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.82844 -2.00000 -0.06101 0.26978 -0.03721 Iteration 1 RMS(Cart)= 0.01747470 RMS(Int)= 0.00012395 Iteration 2 RMS(Cart)= 0.00016587 RMS(Int)= 0.00002656 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90563 -0.00000 0.00062 0.00006 0.00069 2.90632 R2 2.88998 -0.00001 0.00166 0.00013 0.00178 2.89176 R3 2.06295 -0.00004 -0.00034 0.00013 -0.00021 2.06274 R4 2.05970 -0.00003 -0.00012 -0.00004 -0.00017 2.05953 R5 2.86668 -0.00005 -0.00023 0.00015 -0.00006 2.86662 R6 2.06432 -0.00006 -0.00032 0.00009 -0.00023 2.06409 R7 2.06014 -0.00002 -0.00005 -0.00005 -0.00010 2.06004 R8 2.75377 -0.00022 -0.00270 0.00006 -0.00264 2.75112 R9 2.06487 0.00005 0.00039 0.00011 0.00050 2.06537 R10 2.05447 -0.00001 -0.00001 -0.00003 -0.00004 2.05443 R11 2.77489 -0.00030 -0.00207 -0.00027 -0.00236 2.77254 R12 3.10724 -0.00040 0.00359 -0.00279 0.00081 3.10805 R13 2.05579 0.00006 0.00054 0.00001 0.00055 2.05634 R14 2.05812 -0.00001 -0.00039 0.00015 -0.00025 2.05787 R15 2.28505 0.00066 -0.00071 0.00134 0.00063 2.28568 R16 2.27084 0.00064 -0.00007 0.00109 0.00102 2.27186 R17 2.27050 0.00064 0.00003 0.00109 0.00113 2.27163 A1 1.81044 -0.00008 0.00166 0.00000 0.00158 1.81201 A2 1.92224 0.00003 -0.00001 -0.00007 -0.00006 1.92218 A3 1.97013 0.00002 -0.00057 -0.00021 -0.00074 1.96939 A4 1.92419 0.00003 -0.00052 0.00047 -0.00002 1.92417 A5 1.95289 0.00002 0.00007 -0.00018 -0.00009 1.95281 A6 1.88384 -0.00002 -0.00059 -0.00000 -0.00060 1.88324 A7 1.78487 -0.00010 0.00051 -0.00028 0.00018 1.78505 A8 1.93578 0.00006 0.00023 0.00016 0.00039 1.93617 A9 1.96965 0.00001 -0.00021 -0.00015 -0.00034 1.96931 A10 1.92587 0.00001 -0.00149 0.00070 -0.00077 1.92510 A11 1.95723 0.00004 0.00087 -0.00042 0.00047 1.95770 A12 1.88968 -0.00002 0.00006 0.00001 0.00005 1.88973 A13 1.80788 0.00010 -0.00148 0.00009 -0.00145 1.80642 A14 1.96790 -0.00003 -0.00007 0.00020 0.00015 1.96805 A15 2.01427 0.00002 0.00020 0.00020 0.00041 2.01468 A16 1.88755 0.00001 0.00184 -0.00006 0.00179 1.88934 A17 1.86011 -0.00007 0.00039 -0.00033 0.00009 1.86020 A18 1.91580 -0.00002 -0.00071 -0.00014 -0.00085 1.91494 A19 1.91786 -0.00004 -0.00049 -0.00031 -0.00096 1.91690 A20 2.03052 0.00013 0.00394 0.00047 0.00439 2.03492 A21 2.03404 -0.00009 0.00084 -0.00006 0.00076 2.03479 A22 1.84122 0.00009 0.00051 0.00020 0.00060 1.84183 A23 1.98769 -0.00002 -0.00206 0.00024 -0.00180 1.98590 A24 1.98197 0.00001 0.00159 0.00016 0.00178 1.98375 A25 1.87648 -0.00003 0.00150 -0.00044 0.00110 1.87759 A26 1.85014 -0.00001 -0.00006 0.00000 -0.00003 1.85011 A27 1.91638 -0.00003 -0.00122 -0.00019 -0.00143 1.91496 A28 1.81564 0.00006 -0.00073 0.00078 0.00005 1.81569 A29 1.80462 -0.00005 -0.00155 0.00081 -0.00075 1.80388 A30 1.80686 -0.00009 -0.00217 0.00061 -0.00156 1.80530 A31 1.99800 0.00002 0.00167 -0.00058 0.00109 1.99909 A32 1.99747 0.00001 0.00106 -0.00064 0.00042 1.99789 A33 2.00558 0.00003 0.00065 -0.00046 0.00019 2.00577 D1 -0.61001 0.00002 0.01129 0.00012 0.01142 -0.59859 D2 1.44322 0.00001 0.00994 0.00086 0.01080 1.45402 D3 -2.71618 0.00003 0.01004 0.00087 0.01091 -2.70527 D4 1.44899 0.00004 0.01159 0.00065 0.01223 1.46122 D5 -2.78096 0.00002 0.01024 0.00138 0.01161 -2.76935 D6 -0.65717 0.00004 0.01033 0.00140 0.01172 -0.64545 D7 -2.72734 0.00004 0.01045 0.00046 0.01091 -2.71642 D8 -0.67410 0.00002 0.00910 0.00119 0.01029 -0.66381 D9 1.44968 0.00004 0.00919 0.00120 0.01041 1.46009 D10 0.33044 0.00003 -0.02149 -0.00054 -0.02204 0.30840 D11 2.38410 0.00004 -0.02045 -0.00082 -0.02129 2.36281 D12 -1.68820 -0.00002 -0.02256 -0.00075 -0.02330 -1.71150 D13 -1.72721 0.00002 -0.02214 -0.00069 -0.02283 -1.75004 D14 0.32645 0.00003 -0.02110 -0.00097 -0.02207 0.30438 D15 2.53734 -0.00003 -0.02321 -0.00090 -0.02409 2.51325 D16 2.45929 0.00001 -0.02110 -0.00089 -0.02200 2.43729 D17 -1.77023 0.00002 -0.02006 -0.00117 -0.02124 -1.79147 D18 0.44065 -0.00004 -0.02216 -0.00109 -0.02326 0.41740 D19 0.66591 0.00004 0.00358 0.00052 0.00408 0.66999 D20 -1.37034 -0.00001 0.00230 0.00044 0.00275 -1.36759 D21 2.69199 0.00003 0.00319 0.00027 0.00345 2.69545 D22 -1.39439 0.00002 0.00370 0.00018 0.00387 -1.39051 D23 2.85255 -0.00003 0.00243 0.00010 0.00254 2.85509 D24 0.63170 0.00001 0.00332 -0.00007 0.00325 0.63494 D25 2.78067 0.00002 0.00408 -0.00004 0.00403 2.78469 D26 0.74442 -0.00003 0.00281 -0.00012 0.00269 0.74711 D27 -1.47643 0.00001 0.00369 -0.00028 0.00340 -1.47304 D28 -0.48020 -0.00004 -0.01815 -0.00093 -0.01906 -0.49926 D29 -2.83952 0.00001 -0.02266 -0.00098 -0.02365 -2.86317 D30 1.61179 -0.00002 -0.01813 -0.00068 -0.01881 1.59298 D31 -0.74753 0.00002 -0.02265 -0.00073 -0.02339 -0.77092 D32 -2.61254 -0.00008 -0.01781 -0.00104 -0.01884 -2.63138 D33 1.31132 -0.00003 -0.02233 -0.00110 -0.02343 1.28789 D34 0.09024 -0.00001 0.02498 0.00091 0.02588 0.11612 D35 -2.03693 -0.00002 0.02632 0.00075 0.02708 -2.00985 D36 2.19739 0.00004 0.02704 0.00119 0.02821 2.22560 D37 2.44783 0.00005 0.03104 0.00122 0.03226 2.48009 D38 0.32066 0.00004 0.03238 0.00106 0.03346 0.35412 D39 -1.72820 0.00010 0.03310 0.00150 0.03459 -1.69362 D40 1.18476 -0.00000 -0.00200 -0.00040 -0.00241 1.18235 D41 -0.90793 -0.00003 -0.00289 -0.00043 -0.00332 -0.91125 D42 -3.00538 -0.00001 -0.00206 -0.00052 -0.00258 -3.00796 D43 -1.12236 0.00001 -0.00633 -0.00037 -0.00670 -1.12906 D44 3.06814 -0.00001 -0.00721 -0.00040 -0.00761 3.06053 D45 0.97070 0.00001 -0.00638 -0.00049 -0.00687 0.96383 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.066657 0.001800 NO RMS Displacement 0.017481 0.001200 NO Predicted change in Energy=-5.079606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045681 0.028318 0.017709 2 6 0 -0.003329 -0.004390 1.554735 3 6 0 1.487182 -0.025087 1.835952 4 8 0 2.035809 0.869954 0.827310 5 6 0 1.179622 0.861707 -0.364095 6 1 0 1.759509 0.439925 -1.182592 7 1 0 0.949884 1.904885 -0.575939 8 5 0 3.657687 0.781989 0.568790 9 1 0 3.816596 -0.308979 0.071296 10 1 0 4.121475 0.900199 1.671628 11 1 0 3.872744 1.703460 -0.172611 12 1 0 1.930625 -1.013865 1.693795 13 1 0 1.785725 0.375421 2.801550 14 1 0 -0.456144 0.895506 1.976867 15 1 0 -0.513028 -0.872227 1.973590 16 1 0 0.045891 -0.983176 -0.382274 17 1 0 -0.967822 0.460044 -0.370949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537958 0.000000 3 C 2.378766 1.516949 0.000000 4 O 2.386714 2.334889 1.455832 0.000000 5 C 1.530254 2.414831 2.391904 1.467164 0.000000 6 H 2.206548 3.286028 3.066269 2.073879 1.088167 7 H 2.205691 3.015580 3.135395 2.054124 1.088980 8 B 3.819246 3.872147 2.639728 1.644707 2.649045 9 H 3.877347 4.109160 2.936116 2.265534 2.917826 10 H 4.567364 4.224448 2.796902 2.250287 3.577730 11 H 4.265720 4.574322 3.565544 2.251423 2.828094 12 H 2.793061 2.185991 1.092947 2.076206 2.883866 13 H 3.350268 2.213486 1.087158 2.050543 3.259623 14 H 2.181467 1.092268 2.154962 2.744442 2.856042 15 H 2.203376 1.090125 2.176564 3.293284 3.366952 16 H 1.091554 2.170818 2.813500 2.976063 2.165472 17 H 1.089856 2.203226 3.336586 3.259701 2.184696 6 7 8 9 10 6 H 0.000000 7 H 1.780346 0.000000 8 B 2.605269 3.146983 0.000000 9 H 2.522836 3.679422 1.209530 0.000000 10 H 3.733270 4.014965 1.202216 2.028824 0.000000 11 H 2.661267 2.957424 1.202095 2.027943 2.026897 12 H 3.227443 3.825264 2.733765 2.585779 2.909288 13 H 3.984751 3.800700 2.941897 3.470897 2.647233 14 H 3.885725 3.084247 4.349618 4.830972 4.587787 15 H 4.104590 4.043830 4.701570 4.762522 4.971046 16 H 2.366899 3.032426 4.131029 3.857264 4.937206 17 H 2.845612 2.409810 4.730972 4.865967 5.501528 11 12 13 14 15 11 H 0.000000 12 H 3.826114 0.000000 13 H 3.868458 1.782760 0.000000 14 H 4.900236 3.069608 2.444701 0.000000 15 H 5.520447 2.463694 2.743430 1.768651 0.000000 16 H 4.680467 2.804144 3.874215 3.057291 2.423798 17 H 5.001649 3.851827 4.201658 2.442065 2.734712 16 17 16 H 0.000000 17 H 1.763696 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.441243 -0.749905 0.269346 2 6 0 -1.491187 0.731956 -0.139196 3 6 0 -0.062801 1.181611 0.103004 4 8 0 0.730679 0.039427 -0.327403 5 6 0 -0.038435 -1.196994 -0.147691 6 1 0 0.472758 -1.795752 0.603493 7 1 0 -0.010667 -1.710082 -1.107820 8 5 0 2.300633 0.007349 0.161758 9 1 0 2.231640 -0.152376 1.358709 10 1 0 2.718490 1.083085 -0.175155 11 1 0 2.761495 -0.926051 -0.439410 12 1 0 0.148844 1.366959 1.159122 13 1 0 0.266751 2.030045 -0.491529 14 1 0 -1.747570 0.837077 -1.195730 15 1 0 -2.208518 1.308031 0.445567 16 1 0 -1.562729 -0.846040 1.349850 17 1 0 -2.217096 -1.347064 -0.209446 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4199353 3.0329305 2.2890556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9428410163 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 3.06D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000004 0.000757 0.000340 Ang= -0.10 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.176883118 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0046 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 0.000052873 -0.000087710 -0.000088219 2 6 0.000013650 0.000071112 0.000066547 3 6 -0.000103011 0.000002481 -0.000052113 4 8 0.000461740 0.000114171 0.000035373 5 6 0.000006009 -0.000040728 0.000065806 6 1 0.000009625 -0.000016389 -0.000019841 7 1 0.000035368 -0.000008678 -0.000029438 8 5 -0.000866918 0.000114923 0.000142368 9 1 0.000099481 -0.000413189 -0.000198830 10 1 0.000175946 0.000028699 0.000337298 11 1 0.000082974 0.000275869 -0.000257451 12 1 -0.000002207 -0.000023351 -0.000006496 13 1 0.000052943 -0.000005889 -0.000015789 14 1 -0.000003326 -0.000035607 0.000003783 15 1 0.000022266 -0.000019532 -0.000001472 16 1 -0.000045782 0.000016544 0.000001642 17 1 0.000008369 0.000027273 0.000016833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866918 RMS 0.000176405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506240 RMS 0.000092455 Search for a local minimum. Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.10D-05 DEPred=-5.08D-06 R= 2.17D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.4623D+00 3.5866D-01 Trust test= 2.17D+00 RLast= 1.20D-01 DXMaxT set to 8.70D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00459 0.00484 0.00774 0.02418 Eigenvalues --- 0.02950 0.04684 0.04808 0.05044 0.05336 Eigenvalues --- 0.05538 0.05948 0.06128 0.06650 0.06909 Eigenvalues --- 0.08435 0.08449 0.08550 0.08785 0.08910 Eigenvalues --- 0.09527 0.11157 0.15213 0.15986 0.16170 Eigenvalues --- 0.16599 0.19620 0.20889 0.22757 0.26873 Eigenvalues --- 0.27288 0.28254 0.31334 0.31447 0.31540 Eigenvalues --- 0.31667 0.31969 0.31978 0.31980 0.32024 Eigenvalues --- 0.32089 0.32120 0.32149 0.33029 0.34445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-7.56487393D-06. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.19715 -1.75546 0.36591 0.47988 -0.28748 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01401740 RMS(Int)= 0.00009158 Iteration 2 RMS(Cart)= 0.00010797 RMS(Int)= 0.00004420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90632 0.00006 0.00078 0.00005 0.00085 2.90717 R2 2.89176 -0.00001 0.00159 -0.00022 0.00135 2.89312 R3 2.06274 -0.00002 -0.00015 -0.00002 -0.00017 2.06257 R4 2.05953 -0.00000 -0.00008 0.00000 -0.00008 2.05945 R5 2.86662 -0.00004 0.00001 -0.00029 -0.00025 2.86637 R6 2.06409 -0.00003 -0.00015 -0.00005 -0.00019 2.06390 R7 2.06004 0.00000 -0.00004 0.00002 -0.00002 2.06002 R8 2.75112 -0.00001 -0.00162 0.00012 -0.00151 2.74962 R9 2.06537 0.00002 0.00042 -0.00004 0.00038 2.06575 R10 2.05443 -0.00000 0.00001 -0.00004 -0.00003 2.05441 R11 2.77254 -0.00003 -0.00134 0.00013 -0.00125 2.77129 R12 3.10805 -0.00051 0.00077 -0.00289 -0.00212 3.10592 R13 2.05634 0.00003 0.00041 0.00003 0.00044 2.05678 R14 2.05787 -0.00001 -0.00015 -0.00007 -0.00022 2.05765 R15 2.28568 0.00047 0.00097 0.00056 0.00153 2.28721 R16 2.27186 0.00038 0.00108 0.00032 0.00140 2.27326 R17 2.27163 0.00038 0.00115 0.00034 0.00148 2.27312 A1 1.81201 -0.00002 0.00163 -0.00013 0.00137 1.81339 A2 1.92218 0.00000 -0.00031 0.00046 0.00019 1.92236 A3 1.96939 0.00000 -0.00058 -0.00035 -0.00090 1.96849 A4 1.92417 0.00002 0.00008 0.00005 0.00017 1.92433 A5 1.95281 -0.00000 -0.00022 -0.00009 -0.00025 1.95255 A6 1.88324 -0.00001 -0.00054 0.00006 -0.00050 1.88273 A7 1.78505 -0.00002 0.00022 0.00013 0.00030 1.78535 A8 1.93617 0.00002 0.00009 0.00040 0.00049 1.93666 A9 1.96931 -0.00000 -0.00017 -0.00033 -0.00046 1.96885 A10 1.92510 0.00001 -0.00046 -0.00002 -0.00047 1.92463 A11 1.95770 0.00000 0.00029 -0.00025 0.00007 1.95777 A12 1.88973 -0.00000 0.00002 0.00006 0.00008 1.88981 A13 1.80642 0.00002 -0.00118 -0.00003 -0.00133 1.80510 A14 1.96805 -0.00002 -0.00019 0.00020 0.00003 1.96808 A15 2.01468 0.00003 0.00067 0.00011 0.00080 2.01549 A16 1.88934 0.00000 0.00125 -0.00017 0.00110 1.89044 A17 1.86020 -0.00003 0.00030 -0.00051 -0.00015 1.86006 A18 1.91494 -0.00001 -0.00074 0.00031 -0.00045 1.91449 A19 1.91690 -0.00001 -0.00109 -0.00011 -0.00134 1.91556 A20 2.03492 0.00004 0.00234 0.00005 0.00248 2.03739 A21 2.03479 -0.00006 -0.00057 -0.00007 -0.00055 2.03424 A22 1.84183 0.00001 0.00054 0.00010 0.00042 1.84225 A23 1.98590 -0.00001 -0.00136 0.00000 -0.00131 1.98459 A24 1.98375 0.00002 0.00127 0.00018 0.00150 1.98525 A25 1.87759 0.00000 0.00106 -0.00038 0.00075 1.87834 A26 1.85011 -0.00001 -0.00013 -0.00019 -0.00024 1.84987 A27 1.91496 -0.00001 -0.00119 0.00023 -0.00099 1.91396 A28 1.81569 0.00006 -0.00000 0.00055 0.00055 1.81624 A29 1.80388 0.00005 -0.00004 0.00038 0.00035 1.80422 A30 1.80530 0.00002 -0.00081 0.00038 -0.00043 1.80487 A31 1.99909 -0.00004 0.00055 -0.00040 0.00016 1.99924 A32 1.99789 -0.00004 0.00001 -0.00040 -0.00039 1.99750 A33 2.00577 -0.00002 0.00008 -0.00019 -0.00012 2.00565 D1 -0.59859 -0.00000 0.01018 -0.00014 0.01005 -0.58854 D2 1.45402 0.00000 0.00980 0.00009 0.00989 1.46391 D3 -2.70527 0.00001 0.00978 0.00023 0.01002 -2.69525 D4 1.46122 0.00001 0.01102 0.00006 0.01109 1.47231 D5 -2.76935 0.00002 0.01064 0.00030 0.01092 -2.75843 D6 -0.64545 0.00002 0.01062 0.00044 0.01105 -0.63440 D7 -2.71642 0.00001 0.00971 0.00023 0.00997 -2.70646 D8 -0.66381 0.00001 0.00933 0.00046 0.00980 -0.65401 D9 1.46009 0.00002 0.00931 0.00061 0.00993 1.47002 D10 0.30840 -0.00000 -0.01962 0.00014 -0.01947 0.28892 D11 2.36281 0.00000 -0.01872 -0.00026 -0.01900 2.34381 D12 -1.71150 -0.00000 -0.02046 0.00022 -0.02022 -1.73172 D13 -1.75004 -0.00001 -0.02020 -0.00035 -0.02052 -1.77057 D14 0.30438 -0.00000 -0.01929 -0.00075 -0.02005 0.28433 D15 2.51325 -0.00001 -0.02104 -0.00027 -0.02127 2.49198 D16 2.43729 -0.00001 -0.01942 -0.00041 -0.01984 2.41746 D17 -1.79147 -0.00001 -0.01852 -0.00081 -0.01936 -1.81084 D18 0.41740 -0.00001 -0.02026 -0.00033 -0.02058 0.39682 D19 0.66999 0.00002 0.00349 0.00004 0.00348 0.67347 D20 -1.36759 0.00001 0.00279 0.00017 0.00295 -1.36465 D21 2.69545 0.00001 0.00342 -0.00054 0.00285 2.69829 D22 -1.39051 0.00000 0.00347 -0.00049 0.00297 -1.38755 D23 2.85509 -0.00000 0.00277 -0.00036 0.00243 2.85752 D24 0.63494 -0.00001 0.00340 -0.00107 0.00233 0.63727 D25 2.78469 0.00000 0.00356 -0.00039 0.00314 2.78784 D26 0.74711 -0.00000 0.00287 -0.00027 0.00261 0.74972 D27 -1.47304 -0.00001 0.00350 -0.00097 0.00251 -1.47053 D28 -0.49926 -0.00003 -0.01678 0.00013 -0.01664 -0.51590 D29 -2.86317 0.00003 -0.01719 0.00030 -0.01689 -2.88006 D30 1.59298 -0.00004 -0.01704 0.00026 -0.01678 1.57620 D31 -0.77092 0.00002 -0.01745 0.00043 -0.01704 -0.78796 D32 -2.63138 -0.00006 -0.01710 0.00026 -0.01682 -2.64821 D33 1.28789 -0.00000 -0.01751 0.00043 -0.01708 1.27081 D34 0.11612 0.00001 0.02291 -0.00020 0.02269 0.13881 D35 -2.00985 0.00001 0.02365 -0.00006 0.02360 -1.98625 D36 2.22560 0.00003 0.02458 -0.00004 0.02451 2.25011 D37 2.48009 -0.00000 0.02474 -0.00031 0.02444 2.50452 D38 0.35412 0.00000 0.02548 -0.00017 0.02535 0.37947 D39 -1.69362 0.00002 0.02641 -0.00015 0.02625 -1.66736 D40 1.18235 -0.00002 -0.00397 -0.00007 -0.00409 1.17826 D41 -0.91125 -0.00002 -0.00457 -0.00003 -0.00464 -0.91590 D42 -3.00796 -0.00003 -0.00431 -0.00013 -0.00448 -3.01244 D43 -1.12906 0.00002 -0.00432 0.00012 -0.00415 -1.13320 D44 3.06053 0.00002 -0.00492 0.00017 -0.00470 3.05583 D45 0.96383 0.00001 -0.00466 0.00007 -0.00454 0.95929 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.054530 0.001800 NO RMS Displacement 0.014023 0.001200 NO Predicted change in Energy=-3.608452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052249 0.034244 0.019515 2 6 0 -0.003014 -0.004330 1.556652 3 6 0 1.488432 -0.033744 1.831350 4 8 0 2.034778 0.865764 0.826603 5 6 0 1.183835 0.850367 -0.367670 6 1 0 1.761937 0.411069 -1.178492 7 1 0 0.967291 1.892954 -0.595134 8 5 0 3.657201 0.793877 0.573739 9 1 0 3.829787 -0.297521 0.079787 10 1 0 4.116849 0.920977 1.678131 11 1 0 3.864664 1.715687 -0.170672 12 1 0 1.926783 -1.023773 1.680822 13 1 0 1.793754 0.358957 2.798019 14 1 0 -0.448938 0.896142 1.984589 15 1 0 -0.515410 -0.871189 1.974212 16 1 0 0.020932 -0.977094 -0.384387 17 1 0 -0.969887 0.481298 -0.362300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538409 0.000000 3 C 2.379300 1.516817 0.000000 4 O 2.387153 2.332944 1.455035 0.000000 5 C 1.530971 2.417050 2.389586 1.466502 0.000000 6 H 2.206465 3.281557 3.054802 2.074029 1.088401 7 H 2.207274 3.028425 3.141907 2.053285 1.088861 8 B 3.826778 3.873038 2.640095 1.643584 2.647071 9 H 3.896653 4.117942 2.935898 2.265618 2.918720 10 H 4.573694 4.224241 2.800633 2.250149 3.576710 11 H 4.266806 4.571765 3.565821 2.250647 2.823904 12 H 2.792116 2.186046 1.093146 2.076464 2.874142 13 H 3.351604 2.213898 1.087145 2.049738 3.261146 14 H 2.182142 1.092166 2.154430 2.740565 2.863767 15 H 2.203445 1.090116 2.176489 3.292032 3.366839 16 H 1.091466 2.171284 2.820099 2.986336 2.166157 17 H 1.089816 2.202965 3.334771 3.254123 2.185122 6 7 8 9 10 6 H 0.000000 7 H 1.779818 0.000000 8 B 2.609384 3.132068 0.000000 9 H 2.522175 3.667094 1.210340 0.000000 10 H 3.737099 4.004021 1.202959 2.030232 0.000000 11 H 2.671927 2.933660 1.202881 2.029027 2.028110 12 H 3.203376 3.822028 2.742960 2.590787 2.928899 13 H 3.976980 3.814403 2.934112 3.459072 2.639467 14 H 3.889517 3.107138 4.342963 4.833279 4.576127 15 H 4.095124 4.054680 4.705789 4.774796 4.975675 16 H 2.364043 3.029387 4.156537 3.896750 4.963183 17 H 2.852011 2.408245 4.731154 4.882507 5.498323 11 12 13 14 15 11 H 0.000000 12 H 3.832500 0.000000 13 H 3.865554 1.782630 0.000000 14 H 4.891213 3.069592 2.445384 0.000000 15 H 5.520644 2.464481 2.743019 1.768611 0.000000 16 H 4.697981 2.810611 3.880160 3.056442 2.421130 17 H 4.993328 3.851011 4.200035 2.439543 2.737711 16 17 16 H 0.000000 17 H 1.763269 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.446675 -0.749921 0.258588 2 6 0 -1.489857 0.734420 -0.143369 3 6 0 -0.062418 1.179650 0.111429 4 8 0 0.729828 0.039248 -0.323260 5 6 0 -0.036613 -1.196942 -0.136090 6 1 0 0.466816 -1.783966 0.629795 7 1 0 0.006042 -1.723382 -1.088277 8 5 0 2.302875 0.007540 0.152013 9 1 0 2.244771 -0.146887 1.351054 10 1 0 2.719789 1.081601 -0.193944 11 1 0 2.757151 -0.930028 -0.449254 12 1 0 0.142740 1.356782 1.170439 13 1 0 0.273291 2.031782 -0.474280 14 1 0 -1.737880 0.845723 -1.201160 15 1 0 -2.210216 1.309113 0.439009 16 1 0 -1.587662 -0.851792 1.336105 17 1 0 -2.214462 -1.343865 -0.236824 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4347821 3.0303918 2.2859314 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9422213681 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 3.00D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000046 0.000646 0.000249 Ang= -0.08 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.176888952 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0046 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 0.000013398 -0.000037139 -0.000030165 2 6 0.000023172 0.000001445 0.000030462 3 6 -0.000057310 -0.000138885 0.000108112 4 8 0.000470272 0.000218095 0.000020621 5 6 -0.000067904 -0.000027758 -0.000187917 6 1 0.000014194 -0.000020190 0.000034891 7 1 0.000019185 -0.000014077 0.000021897 8 5 -0.000571542 0.000066581 0.000102854 9 1 0.000056182 -0.000113593 -0.000055925 10 1 0.000065265 -0.000010508 0.000041192 11 1 0.000049983 0.000026008 -0.000056664 12 1 0.000002392 0.000018249 -0.000022919 13 1 0.000010207 0.000016660 -0.000021415 14 1 -0.000006930 -0.000007522 -0.000010868 15 1 0.000002705 -0.000010419 -0.000001446 16 1 -0.000016179 0.000014446 -0.000000631 17 1 -0.000007091 0.000018608 0.000027922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571542 RMS 0.000119469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399235 RMS 0.000050589 Search for a local minimum. Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -5.83D-06 DEPred=-3.61D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4623D+00 3.0172D-01 Trust test= 1.62D+00 RLast= 1.01D-01 DXMaxT set to 8.70D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00459 0.00488 0.00847 0.02388 Eigenvalues --- 0.02943 0.04675 0.04812 0.05035 0.05437 Eigenvalues --- 0.05526 0.05955 0.06135 0.06654 0.06922 Eigenvalues --- 0.08431 0.08453 0.08529 0.08798 0.08901 Eigenvalues --- 0.09469 0.11052 0.12045 0.15995 0.16149 Eigenvalues --- 0.16704 0.18459 0.20414 0.20924 0.26835 Eigenvalues --- 0.27403 0.28112 0.30082 0.31334 0.31532 Eigenvalues --- 0.31540 0.31976 0.31978 0.32005 0.32014 Eigenvalues --- 0.32080 0.32118 0.32142 0.33526 0.35981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.10430938D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.89263 -2.00000 1.57256 -0.46519 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00868193 RMS(Int)= 0.00003678 Iteration 2 RMS(Cart)= 0.00004532 RMS(Int)= 0.00001222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90717 0.00004 0.00017 0.00040 0.00055 2.90773 R2 2.89312 0.00002 -0.00011 0.00108 0.00096 2.89408 R3 2.06257 -0.00001 -0.00000 -0.00016 -0.00016 2.06241 R4 2.05945 0.00000 0.00008 -0.00009 -0.00002 2.05944 R5 2.86637 -0.00001 -0.00018 -0.00001 -0.00020 2.86617 R6 2.06390 -0.00001 0.00001 -0.00014 -0.00013 2.06377 R7 2.06002 0.00001 0.00007 -0.00004 0.00003 2.06005 R8 2.74962 0.00011 0.00083 -0.00086 -0.00002 2.74959 R9 2.06575 -0.00001 -0.00013 0.00024 0.00011 2.06586 R10 2.05441 -0.00001 -0.00000 -0.00008 -0.00009 2.05432 R11 2.77129 0.00010 0.00100 -0.00091 0.00010 2.77139 R12 3.10592 -0.00040 -0.00125 -0.00261 -0.00386 3.10206 R13 2.05678 -0.00001 -0.00008 0.00023 0.00016 2.05694 R14 2.05765 -0.00002 -0.00008 -0.00018 -0.00026 2.05739 R15 2.28721 0.00013 -0.00008 0.00111 0.00104 2.28825 R16 2.27326 0.00006 -0.00037 0.00100 0.00062 2.27389 R17 2.27312 0.00006 -0.00038 0.00105 0.00067 2.27378 A1 1.81339 0.00002 0.00013 0.00111 0.00128 1.81466 A2 1.92236 -0.00001 0.00028 -0.00009 0.00018 1.92254 A3 1.96849 -0.00001 -0.00029 -0.00080 -0.00110 1.96739 A4 1.92433 -0.00000 -0.00011 0.00018 0.00005 1.92439 A5 1.95255 -0.00000 -0.00004 -0.00004 -0.00009 1.95246 A6 1.88273 0.00001 0.00003 -0.00031 -0.00027 1.88247 A7 1.78535 0.00002 0.00038 0.00022 0.00061 1.78596 A8 1.93666 -0.00001 -0.00005 -0.00004 -0.00008 1.93659 A9 1.96885 -0.00001 -0.00011 -0.00030 -0.00042 1.96843 A10 1.92463 0.00000 -0.00014 -0.00008 -0.00023 1.92439 A11 1.95777 -0.00001 -0.00010 0.00023 0.00013 1.95789 A12 1.88981 0.00000 0.00002 -0.00002 0.00000 1.88981 A13 1.80510 -0.00001 -0.00017 -0.00047 -0.00060 1.80449 A14 1.96808 -0.00000 -0.00006 0.00029 0.00023 1.96831 A15 2.01549 0.00002 0.00023 0.00030 0.00052 2.01600 A16 1.89044 -0.00001 -0.00043 0.00054 0.00010 1.89054 A17 1.86006 -0.00001 -0.00010 -0.00033 -0.00045 1.85961 A18 1.91449 0.00001 0.00043 -0.00033 0.00010 1.91459 A19 1.91556 -0.00001 -0.00016 -0.00143 -0.00153 1.91403 A20 2.03739 -0.00001 -0.00138 0.00142 0.00001 2.03740 A21 2.03424 -0.00001 -0.00095 -0.00056 -0.00154 2.03270 A22 1.84225 -0.00002 -0.00023 0.00060 0.00043 1.84268 A23 1.98459 0.00000 0.00013 -0.00080 -0.00068 1.98391 A24 1.98525 0.00002 -0.00004 0.00122 0.00117 1.98641 A25 1.87834 0.00000 -0.00016 -0.00003 -0.00021 1.87812 A26 1.84987 -0.00002 -0.00025 -0.00046 -0.00072 1.84915 A27 1.91396 0.00001 0.00047 -0.00052 -0.00005 1.91391 A28 1.81624 0.00005 0.00010 0.00075 0.00085 1.81708 A29 1.80422 0.00007 0.00069 0.00034 0.00103 1.80526 A30 1.80487 0.00007 0.00072 -0.00004 0.00068 1.80555 A31 1.99924 -0.00005 -0.00054 -0.00011 -0.00065 1.99859 A32 1.99750 -0.00005 -0.00047 -0.00045 -0.00093 1.99657 A33 2.00565 -0.00003 -0.00013 -0.00023 -0.00035 2.00530 D1 -0.58854 -0.00000 0.00019 0.00808 0.00828 -0.58026 D2 1.46391 0.00001 0.00021 0.00809 0.00831 1.47221 D3 -2.69525 0.00000 0.00013 0.00782 0.00796 -2.68729 D4 1.47231 0.00000 0.00027 0.00885 0.00912 1.48143 D5 -2.75843 0.00001 0.00029 0.00886 0.00915 -2.74928 D6 -0.63440 0.00001 0.00021 0.00859 0.00880 -0.62560 D7 -2.70646 -0.00000 0.00032 0.00785 0.00817 -2.69829 D8 -0.65401 0.00000 0.00034 0.00786 0.00820 -0.64581 D9 1.47002 -0.00000 0.00026 0.00759 0.00785 1.47787 D10 0.28892 -0.00002 -0.00026 -0.01445 -0.01471 0.27421 D11 2.34381 -0.00002 -0.00053 -0.01454 -0.01506 2.32875 D12 -1.73172 0.00001 0.00020 -0.01491 -0.01471 -1.74643 D13 -1.77057 -0.00002 -0.00061 -0.01504 -0.01565 -1.78621 D14 0.28433 -0.00002 -0.00087 -0.01513 -0.01600 0.26833 D15 2.49198 0.00001 -0.00015 -0.01549 -0.01565 2.47633 D16 2.41746 -0.00002 -0.00054 -0.01475 -0.01529 2.40217 D17 -1.81084 -0.00003 -0.00081 -0.01484 -0.01564 -1.82648 D18 0.39682 0.00000 -0.00008 -0.01520 -0.01529 0.38153 D19 0.67347 -0.00000 -0.00038 0.00179 0.00142 0.67489 D20 -1.36465 0.00001 0.00026 0.00129 0.00155 -1.36310 D21 2.69829 -0.00001 -0.00050 0.00123 0.00074 2.69903 D22 -1.38755 -0.00000 -0.00047 0.00175 0.00129 -1.38626 D23 2.85752 0.00002 0.00017 0.00125 0.00142 2.85894 D24 0.63727 -0.00001 -0.00058 0.00119 0.00061 0.63788 D25 2.78784 -0.00001 -0.00033 0.00168 0.00136 2.78920 D26 0.74972 0.00001 0.00031 0.00118 0.00149 0.75121 D27 -1.47053 -0.00001 -0.00044 0.00112 0.00068 -1.46985 D28 -0.51590 -0.00001 0.00032 -0.01144 -0.01112 -0.52702 D29 -2.88006 0.00003 0.00335 -0.01050 -0.00715 -2.88722 D30 1.57620 -0.00002 -0.00003 -0.01110 -0.01113 1.56507 D31 -0.78796 0.00002 0.00299 -0.01016 -0.00716 -0.79512 D32 -2.64821 -0.00002 0.00019 -0.01139 -0.01120 -2.65941 D33 1.27081 0.00002 0.00322 -0.01045 -0.00723 1.26359 D34 0.13881 0.00001 -0.00005 0.01626 0.01621 0.15502 D35 -1.98625 0.00002 0.00000 0.01689 0.01689 -1.96936 D36 2.25011 0.00002 -0.00034 0.01775 0.01741 2.26752 D37 2.50452 -0.00002 -0.00329 0.01630 0.01302 2.51754 D38 0.37947 -0.00002 -0.00323 0.01693 0.01369 0.39316 D39 -1.66736 -0.00002 -0.00357 0.01778 0.01422 -1.65315 D40 1.17826 -0.00002 -0.00140 -0.00352 -0.00491 1.17335 D41 -0.91590 -0.00001 -0.00113 -0.00386 -0.00498 -0.92087 D42 -3.01244 -0.00003 -0.00158 -0.00373 -0.00529 -3.01773 D43 -1.13320 0.00002 0.00150 -0.00222 -0.00073 -1.13393 D44 3.05583 0.00003 0.00176 -0.00255 -0.00080 3.05503 D45 0.95929 0.00001 0.00132 -0.00243 -0.00112 0.95817 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.035185 0.001800 NO RMS Displacement 0.008683 0.001200 NO Predicted change in Energy=-8.186862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056047 0.038493 0.020582 2 6 0 -0.002376 -0.005356 1.557723 3 6 0 1.489545 -0.038052 1.828854 4 8 0 2.033989 0.865650 0.826859 5 6 0 1.186743 0.843691 -0.370004 6 1 0 1.764788 0.392449 -1.174396 7 1 0 0.978595 1.885417 -0.608330 8 5 0 3.655090 0.800829 0.576898 9 1 0 3.834667 -0.291429 0.086006 10 1 0 4.113765 0.933255 1.681428 11 1 0 3.860078 1.721325 -0.170389 12 1 0 1.926500 -1.027868 1.672544 13 1 0 1.798176 0.350119 2.796250 14 1 0 -0.445647 0.894321 1.989890 15 1 0 -0.515304 -0.872801 1.973455 16 1 0 0.005031 -0.972166 -0.386782 17 1 0 -0.970848 0.495807 -0.355826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538702 0.000000 3 C 2.380033 1.516710 0.000000 4 O 2.387996 2.332295 1.455022 0.000000 5 C 1.531479 2.418888 2.388333 1.466557 0.000000 6 H 2.206513 3.278047 3.046407 2.073984 1.088486 7 H 2.208426 3.037946 3.146532 2.052693 1.088723 8 B 3.829254 3.871565 2.638313 1.641539 2.644088 9 H 3.905226 4.119550 2.932800 2.264980 2.916838 10 H 4.576717 4.223614 2.802089 2.249517 3.575452 11 H 4.266665 4.570159 3.565361 2.249729 2.820781 12 H 2.792238 2.186155 1.093206 2.076571 2.867399 13 H 3.352549 2.214114 1.087100 2.049361 3.262304 14 H 2.182293 1.092097 2.154117 2.738989 2.869906 15 H 2.203425 1.090132 2.176496 3.291776 3.366765 16 H 1.091379 2.171607 2.825844 2.994522 2.166578 17 H 1.089807 2.202447 3.333371 3.250319 2.185502 6 7 8 9 10 6 H 0.000000 7 H 1.779742 0.000000 8 B 2.609032 3.121654 0.000000 9 H 2.518075 3.657582 1.210888 0.000000 10 H 3.737097 3.997361 1.203289 2.030546 0.000000 11 H 2.676599 2.919188 1.203233 2.029177 2.028457 12 H 3.185674 3.819442 2.744558 2.588542 2.937722 13 H 3.971012 3.823613 2.928616 3.450261 2.635304 14 H 3.892378 3.124338 4.338356 4.832377 4.570000 15 H 4.087620 4.062648 4.705698 4.777311 4.977488 16 H 2.362044 3.026994 4.170746 3.918296 4.978937 17 H 2.857348 2.407302 4.728881 4.889573 5.495002 11 12 13 14 15 11 H 0.000000 12 H 3.833169 0.000000 13 H 3.864271 1.782704 0.000000 14 H 4.887741 3.069625 2.445632 0.000000 15 H 5.519920 2.465156 2.743121 1.768570 0.000000 16 H 4.707770 2.817085 3.885293 3.055398 2.418955 17 H 4.987396 3.851038 4.198131 2.436603 2.739737 16 17 16 H 0.000000 17 H 1.763021 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.449721 -0.750130 0.251568 2 6 0 -1.488886 0.736153 -0.144709 3 6 0 -0.061753 1.178533 0.116061 4 8 0 0.729695 0.039134 -0.322653 5 6 0 -0.035134 -1.197075 -0.128712 6 1 0 0.463990 -1.774799 0.647117 7 1 0 0.017100 -1.732756 -1.075092 8 5 0 2.302333 0.007702 0.146889 9 1 0 2.249100 -0.142644 1.347227 10 1 0 2.720278 1.080185 -0.203836 11 1 0 2.754542 -0.932720 -0.452180 12 1 0 0.141116 1.349942 1.176515 13 1 0 0.277066 2.032840 -0.464582 14 1 0 -1.733371 0.852015 -1.202764 15 1 0 -2.210369 1.309447 0.437684 16 1 0 -1.603513 -0.856788 1.326779 17 1 0 -2.212201 -1.341189 -0.255339 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4417508 3.0307414 2.2851364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9559214143 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 2.96D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000040 0.000428 0.000147 Ang= -0.05 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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.176891929 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0046 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 0.000004180 -0.000021629 -0.000016392 2 6 0.000035377 0.000032313 0.000004887 3 6 0.000007897 -0.000114396 0.000102650 4 8 0.000147523 0.000085374 0.000019845 5 6 -0.000050821 0.000005598 -0.000150404 6 1 -0.000009571 -0.000010694 0.000017762 7 1 -0.000002635 -0.000011750 0.000005207 8 5 -0.000154664 0.000004029 0.000033971 9 1 0.000004066 0.000043043 0.000019144 10 1 -0.000001814 -0.000012307 -0.000062134 11 1 0.000010733 -0.000054088 0.000032294 12 1 0.000001511 0.000024051 -0.000010032 13 1 -0.000009355 0.000008208 -0.000001382 14 1 -0.000000333 0.000003700 0.000008776 15 1 0.000012460 0.000005882 0.000001227 16 1 0.000002698 0.000007051 -0.000018795 17 1 0.000002750 0.000005616 0.000013374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154664 RMS 0.000048367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143524 RMS 0.000026180 Search for a local minimum. Step number 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -2.98D-06 DEPred=-8.19D-07 R= 3.64D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 1.4623D+00 2.0834D-01 Trust test= 3.64D+00 RLast= 6.94D-02 DXMaxT set to 8.70D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00459 0.00475 0.00751 0.02405 Eigenvalues --- 0.02944 0.04663 0.04829 0.05031 0.05350 Eigenvalues --- 0.05534 0.05949 0.06121 0.06663 0.06944 Eigenvalues --- 0.07446 0.08430 0.08450 0.08556 0.08835 Eigenvalues --- 0.09399 0.09537 0.11213 0.15998 0.16060 Eigenvalues --- 0.16721 0.18511 0.20310 0.20961 0.26903 Eigenvalues --- 0.27391 0.28178 0.30450 0.31338 0.31540 Eigenvalues --- 0.31547 0.31977 0.31978 0.32010 0.32014 Eigenvalues --- 0.32078 0.32118 0.32145 0.33657 0.39581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.63884103D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.27141 0.05838 -0.53039 0.20061 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00349704 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90773 0.00005 0.00029 0.00004 0.00034 2.90806 R2 2.89408 -0.00002 0.00035 -0.00006 0.00029 2.89436 R3 2.06241 0.00000 -0.00006 0.00000 -0.00006 2.06235 R4 2.05944 -0.00000 0.00000 -0.00003 -0.00003 2.05941 R5 2.86617 -0.00002 -0.00012 -0.00007 -0.00019 2.86597 R6 2.06377 0.00001 -0.00005 0.00002 -0.00003 2.06373 R7 2.06005 -0.00001 0.00002 -0.00005 -0.00003 2.06002 R8 2.74959 0.00006 0.00003 0.00008 0.00011 2.74970 R9 2.06586 -0.00002 0.00005 -0.00006 -0.00001 2.06585 R10 2.05432 -0.00000 -0.00002 -0.00001 -0.00003 2.05429 R11 2.77139 0.00011 0.00009 0.00024 0.00033 2.77172 R12 3.10206 -0.00014 -0.00191 0.00017 -0.00174 3.10031 R13 2.05694 -0.00001 0.00008 -0.00005 0.00003 2.05697 R14 2.05739 -0.00001 -0.00010 -0.00003 -0.00013 2.05726 R15 2.28825 -0.00005 0.00066 -0.00046 0.00020 2.28845 R16 2.27389 -0.00006 0.00043 -0.00037 0.00006 2.27395 R17 2.27378 -0.00006 0.00044 -0.00038 0.00007 2.27385 A1 1.81466 0.00001 0.00048 -0.00001 0.00047 1.81513 A2 1.92254 0.00000 0.00012 0.00018 0.00030 1.92284 A3 1.96739 -0.00000 -0.00045 -0.00004 -0.00049 1.96690 A4 1.92439 -0.00001 0.00007 -0.00015 -0.00007 1.92431 A5 1.95246 -0.00001 -0.00009 -0.00000 -0.00009 1.95237 A6 1.88247 0.00000 -0.00012 0.00002 -0.00010 1.88237 A7 1.78596 0.00004 0.00023 0.00015 0.00037 1.78633 A8 1.93659 -0.00001 0.00006 0.00002 0.00009 1.93667 A9 1.96843 -0.00001 -0.00020 0.00001 -0.00019 1.96824 A10 1.92439 -0.00000 -0.00006 -0.00008 -0.00014 1.92425 A11 1.95789 -0.00003 -0.00004 -0.00005 -0.00009 1.95781 A12 1.88981 0.00001 0.00002 -0.00005 -0.00003 1.88978 A13 1.80449 -0.00004 -0.00031 -0.00022 -0.00052 1.80397 A14 1.96831 0.00002 0.00004 0.00020 0.00024 1.96855 A15 2.01600 0.00000 0.00032 -0.00018 0.00015 2.01615 A16 1.89054 0.00000 0.00003 -0.00003 0.00001 1.89055 A17 1.85961 0.00002 -0.00019 0.00009 -0.00010 1.85951 A18 1.91459 -0.00000 0.00005 0.00010 0.00015 1.91474 A19 1.91403 0.00002 -0.00066 0.00012 -0.00054 1.91350 A20 2.03740 -0.00004 -0.00006 -0.00027 -0.00034 2.03706 A21 2.03270 0.00001 -0.00075 0.00008 -0.00067 2.03203 A22 1.84268 -0.00003 0.00013 -0.00013 0.00001 1.84269 A23 1.98391 -0.00000 -0.00026 -0.00008 -0.00034 1.98357 A24 1.98641 0.00001 0.00045 0.00001 0.00046 1.98687 A25 1.87812 0.00002 -0.00003 0.00002 -0.00001 1.87811 A26 1.84915 0.00000 -0.00027 0.00007 -0.00020 1.84895 A27 1.91391 0.00000 -0.00005 0.00011 0.00005 1.91397 A28 1.81708 0.00001 0.00040 -0.00007 0.00033 1.81741 A29 1.80526 0.00003 0.00054 -0.00005 0.00050 1.80575 A30 1.80555 0.00004 0.00035 0.00004 0.00039 1.80594 A31 1.99859 -0.00002 -0.00034 0.00002 -0.00033 1.99827 A32 1.99657 -0.00002 -0.00047 0.00006 -0.00041 1.99616 A33 2.00530 -0.00002 -0.00017 -0.00002 -0.00019 2.00511 D1 -0.58026 -0.00002 0.00327 -0.00013 0.00314 -0.57712 D2 1.47221 -0.00000 0.00335 -0.00013 0.00322 1.47544 D3 -2.68729 -0.00001 0.00327 -0.00016 0.00311 -2.68418 D4 1.48143 -0.00001 0.00368 -0.00022 0.00346 1.48489 D5 -2.74928 -0.00000 0.00376 -0.00022 0.00354 -2.74574 D6 -0.62560 -0.00000 0.00368 -0.00025 0.00343 -0.62217 D7 -2.69829 -0.00001 0.00331 -0.00010 0.00322 -2.69507 D8 -0.64581 0.00000 0.00339 -0.00010 0.00330 -0.64252 D9 1.47787 0.00000 0.00332 -0.00013 0.00319 1.48106 D10 0.27421 -0.00001 -0.00599 -0.00002 -0.00601 0.26820 D11 2.32875 -0.00001 -0.00608 -0.00012 -0.00621 2.32254 D12 -1.74643 0.00000 -0.00599 -0.00003 -0.00602 -1.75245 D13 -1.78621 -0.00002 -0.00644 -0.00016 -0.00659 -1.79280 D14 0.26833 -0.00002 -0.00653 -0.00026 -0.00678 0.26154 D15 2.47633 -0.00001 -0.00643 -0.00017 -0.00660 2.46973 D16 2.40217 -0.00001 -0.00628 -0.00008 -0.00636 2.39581 D17 -1.82648 -0.00001 -0.00637 -0.00018 -0.00655 -1.83303 D18 0.38153 0.00000 -0.00627 -0.00009 -0.00636 0.37516 D19 0.67489 -0.00000 0.00072 0.00009 0.00081 0.67570 D20 -1.36310 0.00001 0.00084 0.00015 0.00099 -1.36210 D21 2.69903 -0.00000 0.00045 -0.00002 0.00042 2.69946 D22 -1.38626 -0.00001 0.00055 0.00002 0.00057 -1.38569 D23 2.85894 0.00000 0.00068 0.00008 0.00076 2.85969 D24 0.63788 -0.00001 0.00028 -0.00009 0.00019 0.63807 D25 2.78920 -0.00000 0.00060 0.00016 0.00076 2.78996 D26 0.75121 0.00001 0.00072 0.00022 0.00095 0.75216 D27 -1.46985 -0.00000 0.00033 0.00005 0.00038 -1.46947 D28 -0.52702 -0.00000 -0.00468 -0.00009 -0.00477 -0.53179 D29 -2.88722 0.00000 -0.00277 -0.00006 -0.00283 -2.89004 D30 1.56507 -0.00001 -0.00478 0.00003 -0.00476 1.56032 D31 -0.79512 0.00000 -0.00287 0.00005 -0.00282 -0.79793 D32 -2.65941 0.00001 -0.00481 0.00018 -0.00463 -2.66404 D33 1.26359 0.00001 -0.00290 0.00021 -0.00269 1.26090 D34 0.15502 0.00001 0.00669 0.00008 0.00677 0.16179 D35 -1.96936 0.00002 0.00693 0.00024 0.00717 -1.96219 D36 2.26752 0.00001 0.00715 0.00006 0.00721 2.27473 D37 2.51754 -0.00002 0.00512 -0.00012 0.00500 2.52254 D38 0.39316 -0.00001 0.00536 0.00003 0.00540 0.39856 D39 -1.65315 -0.00002 0.00558 -0.00014 0.00544 -1.64770 D40 1.17335 -0.00000 -0.00220 0.00023 -0.00197 1.17139 D41 -0.92087 0.00000 -0.00222 0.00026 -0.00195 -0.92283 D42 -3.01773 -0.00000 -0.00240 0.00029 -0.00211 -3.01984 D43 -1.13393 -0.00000 -0.00022 0.00025 0.00003 -1.13390 D44 3.05503 0.00001 -0.00024 0.00028 0.00004 3.05507 D45 0.95817 -0.00000 -0.00042 0.00031 -0.00011 0.95806 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.014307 0.001800 NO RMS Displacement 0.003497 0.001200 NO Predicted change in Energy=-3.800977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057497 0.040168 0.020955 2 6 0 -0.001926 -0.005681 1.558148 3 6 0 1.490109 -0.039811 1.827900 4 8 0 2.033537 0.865800 0.826994 5 6 0 1.187818 0.841023 -0.371107 6 1 0 1.765822 0.384879 -1.172777 7 1 0 0.982911 1.882279 -0.613946 8 5 0 3.654000 0.803593 0.578299 9 1 0 3.836216 -0.288879 0.088590 10 1 0 4.112286 0.937915 1.682796 11 1 0 3.858309 1.723492 -0.169966 12 1 0 1.926614 -1.029418 1.669063 13 1 0 1.799988 0.346491 2.795626 14 1 0 -0.444052 0.893682 1.992095 15 1 0 -0.515027 -0.873318 1.973224 16 1 0 -0.001214 -0.970116 -0.387946 17 1 0 -0.971150 0.501586 -0.353185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538880 0.000000 3 C 2.380448 1.516608 0.000000 4 O 2.388261 2.331775 1.455080 0.000000 5 C 1.531631 2.419591 2.388070 1.466731 0.000000 6 H 2.206426 3.276495 3.043097 2.074136 1.088500 7 H 2.208829 3.041758 3.148697 2.052646 1.088656 8 B 3.829969 3.870507 2.637282 1.640616 2.642882 9 H 3.908177 4.119604 2.931118 2.264547 2.915821 10 H 4.577636 4.222872 2.802287 2.249176 3.574971 11 H 4.266564 4.569226 3.564979 2.249301 2.819704 12 H 2.792306 2.186231 1.093201 2.076623 2.864727 13 H 3.353041 2.214108 1.087083 2.049327 3.263053 14 H 2.182500 1.092080 2.153915 2.738008 2.872368 15 H 2.203439 1.090117 2.176333 3.291436 3.366680 16 H 1.091349 2.171962 2.828336 2.997813 2.166635 17 H 1.089793 2.202251 3.332872 3.248633 2.185561 6 7 8 9 10 6 H 0.000000 7 H 1.779733 0.000000 8 B 2.608985 3.117648 0.000000 9 H 2.516252 3.653605 1.210996 0.000000 10 H 3.737116 3.994976 1.203321 2.030451 0.000000 11 H 2.678808 2.913802 1.203269 2.029033 2.028389 12 H 3.178387 3.818466 2.744732 2.587058 2.940705 13 H 3.968736 3.827721 2.926234 3.446442 2.633419 14 H 3.893436 3.131294 4.336008 4.831405 4.567038 15 H 4.084441 4.065782 4.705171 4.777733 4.977643 16 H 2.361015 3.025845 4.176154 3.926454 4.984921 17 H 2.859435 2.406795 4.727672 4.891908 5.493352 11 12 13 14 15 11 H 0.000000 12 H 3.833012 0.000000 13 H 3.863619 1.782780 0.000000 14 H 4.886042 3.069645 2.445567 0.000000 15 H 5.519307 2.465460 2.742913 1.768525 0.000000 16 H 4.711577 2.819810 3.887534 3.055233 2.418367 17 H 4.985007 3.851039 4.197413 2.435552 2.740546 16 17 16 H 0.000000 17 H 1.762921 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.450956 -0.750088 0.248791 2 6 0 -1.488202 0.737018 -0.145267 3 6 0 -0.061258 1.178168 0.118017 4 8 0 0.729566 0.038992 -0.322586 5 6 0 -0.034749 -1.197282 -0.125732 6 1 0 0.462516 -1.771183 0.654138 7 1 0 0.021139 -1.736784 -1.069652 8 5 0 2.301872 0.007633 0.144842 9 1 0 2.250424 -0.141198 1.345556 10 1 0 2.720305 1.079428 -0.207510 11 1 0 2.753439 -0.933743 -0.453283 12 1 0 0.140835 1.347015 1.179024 13 1 0 0.278816 2.033367 -0.460544 14 1 0 -1.731158 0.854848 -1.203439 15 1 0 -2.210043 1.309883 0.437078 16 1 0 -1.609826 -0.858835 1.323024 17 1 0 -2.211349 -1.339797 -0.262769 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4435662 3.0313733 2.2850400 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9644075616 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 2.94D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000023 0.000172 0.000115 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -259.176892383 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0046 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 -0.000009093 0.000000233 0.000011234 2 6 0.000004508 -0.000010402 -0.000004772 3 6 0.000007294 -0.000039315 0.000032490 4 8 0.000045458 0.000039062 -0.000016939 5 6 -0.000023480 0.000001132 -0.000055064 6 1 0.000003051 -0.000003944 0.000012766 7 1 0.000003488 -0.000002851 0.000009839 8 5 0.000003062 -0.000011920 -0.000000248 9 1 -0.000007345 0.000059936 0.000027755 10 1 -0.000015777 -0.000006874 -0.000059272 11 1 0.000000398 -0.000048997 0.000037004 12 1 0.000002319 0.000012070 -0.000001829 13 1 -0.000006721 0.000007347 -0.000002255 14 1 0.000001586 0.000005137 -0.000001683 15 1 -0.000005416 0.000001221 0.000004171 16 1 0.000000962 -0.000000635 -0.000000623 17 1 -0.000004293 -0.000001202 0.000007426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059936 RMS 0.000021396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067240 RMS 0.000013327 Search for a local minimum. Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.54D-07 DEPred=-3.80D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.85D-02 DXMaxT set to 8.70D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00456 0.00462 0.00677 0.02417 Eigenvalues --- 0.02944 0.04703 0.04828 0.05048 0.05053 Eigenvalues --- 0.05536 0.05938 0.06095 0.06671 0.06962 Eigenvalues --- 0.07369 0.08428 0.08446 0.08547 0.08845 Eigenvalues --- 0.09536 0.09546 0.11218 0.15989 0.16026 Eigenvalues --- 0.16575 0.18709 0.20562 0.21016 0.26890 Eigenvalues --- 0.27317 0.28465 0.30550 0.31471 0.31540 Eigenvalues --- 0.31559 0.31977 0.31980 0.32010 0.32043 Eigenvalues --- 0.32078 0.32118 0.32146 0.33724 0.36158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.53538388D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.10961 -0.00575 -0.21779 0.11393 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041887 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90806 -0.00000 -0.00000 -0.00002 -0.00002 2.90804 R2 2.89436 0.00001 -0.00002 0.00003 0.00001 2.89437 R3 2.06235 0.00000 -0.00000 0.00001 0.00000 2.06235 R4 2.05941 0.00000 0.00000 0.00000 0.00000 2.05941 R5 2.86597 0.00001 -0.00001 0.00000 -0.00001 2.86596 R6 2.06373 0.00000 0.00000 0.00000 0.00001 2.06374 R7 2.06002 0.00000 0.00000 0.00001 0.00001 2.06004 R8 2.74970 0.00003 0.00018 0.00002 0.00020 2.74990 R9 2.06585 -0.00001 -0.00003 -0.00001 -0.00004 2.06581 R10 2.05429 -0.00000 -0.00001 0.00000 -0.00001 2.05428 R11 2.77172 0.00003 0.00019 0.00001 0.00020 2.77192 R12 3.10031 -0.00002 -0.00035 0.00007 -0.00028 3.10003 R13 2.05697 -0.00001 -0.00003 -0.00000 -0.00003 2.05693 R14 2.05726 -0.00000 -0.00002 -0.00000 -0.00002 2.05724 R15 2.28845 -0.00007 -0.00004 -0.00015 -0.00019 2.28826 R16 2.27395 -0.00006 -0.00009 -0.00010 -0.00019 2.27376 R17 2.27385 -0.00006 -0.00009 -0.00010 -0.00020 2.27365 A1 1.81513 0.00001 0.00003 0.00000 0.00005 1.81518 A2 1.92284 -0.00000 0.00003 0.00001 0.00004 1.92288 A3 1.96690 -0.00000 -0.00007 -0.00002 -0.00009 1.96681 A4 1.92431 -0.00000 -0.00002 -0.00000 -0.00003 1.92429 A5 1.95237 0.00000 0.00001 0.00002 0.00002 1.95240 A6 1.88237 0.00000 0.00002 -0.00001 0.00001 1.88238 A7 1.78633 0.00001 0.00007 0.00002 0.00009 1.78642 A8 1.93667 -0.00001 -0.00005 -0.00002 -0.00008 1.93660 A9 1.96824 -0.00000 -0.00001 0.00002 0.00001 1.96825 A10 1.92425 -0.00000 0.00001 -0.00005 -0.00003 1.92422 A11 1.95781 -0.00000 -0.00000 0.00004 0.00004 1.95784 A12 1.88978 0.00000 -0.00001 -0.00001 -0.00002 1.88976 A13 1.80397 -0.00000 0.00003 0.00000 0.00005 1.80401 A14 1.96855 0.00001 0.00005 0.00004 0.00009 1.96864 A15 2.01615 -0.00000 -0.00002 -0.00006 -0.00008 2.01607 A16 1.89055 -0.00000 -0.00011 0.00000 -0.00011 1.89044 A17 1.85951 0.00000 -0.00004 -0.00000 -0.00005 1.85946 A18 1.91474 0.00000 0.00008 0.00001 0.00009 1.91483 A19 1.91350 -0.00000 -0.00007 0.00000 -0.00005 1.91345 A20 2.03706 -0.00002 -0.00032 -0.00007 -0.00039 2.03667 A21 2.03203 0.00002 -0.00017 0.00009 -0.00009 2.03194 A22 1.84269 -0.00001 -0.00000 -0.00000 0.00002 1.84270 A23 1.98357 0.00000 0.00004 0.00002 0.00005 1.98363 A24 1.98687 0.00001 0.00000 0.00003 0.00003 1.98690 A25 1.87811 0.00000 -0.00011 -0.00003 -0.00015 1.87797 A26 1.84895 -0.00001 -0.00007 -0.00005 -0.00012 1.84883 A27 1.91397 0.00000 0.00011 0.00002 0.00013 1.91410 A28 1.81741 0.00000 0.00006 -0.00002 0.00004 1.81746 A29 1.80575 0.00001 0.00012 -0.00002 0.00010 1.80586 A30 1.80594 0.00002 0.00016 0.00004 0.00020 1.80615 A31 1.99827 -0.00001 -0.00012 0.00000 -0.00012 1.99815 A32 1.99616 -0.00001 -0.00010 0.00002 -0.00007 1.99609 A33 2.00511 -0.00001 -0.00004 -0.00003 -0.00008 2.00503 D1 -0.57712 0.00000 0.00006 0.00003 0.00009 -0.57703 D2 1.47544 0.00000 0.00009 -0.00002 0.00007 1.47550 D3 -2.68418 -0.00000 0.00003 -0.00004 -0.00002 -2.68420 D4 1.48489 0.00000 0.00006 0.00003 0.00010 1.48499 D5 -2.74574 -0.00000 0.00009 -0.00002 0.00008 -2.74566 D6 -0.62217 -0.00000 0.00003 -0.00004 -0.00001 -0.62217 D7 -2.69507 -0.00000 0.00007 0.00002 0.00008 -2.69499 D8 -0.64252 -0.00000 0.00010 -0.00004 0.00006 -0.64246 D9 1.48106 -0.00001 0.00003 -0.00006 -0.00002 1.48103 D10 0.26820 -0.00001 0.00003 -0.00002 0.00001 0.26821 D11 2.32254 -0.00001 -0.00008 -0.00005 -0.00013 2.32241 D12 -1.75245 0.00000 0.00012 0.00002 0.00013 -1.75232 D13 -1.79280 -0.00000 -0.00001 -0.00004 -0.00005 -1.79285 D14 0.26154 -0.00001 -0.00012 -0.00007 -0.00019 0.26136 D15 2.46973 0.00000 0.00007 0.00000 0.00007 2.46981 D16 2.39581 -0.00001 -0.00002 -0.00004 -0.00006 2.39575 D17 -1.83303 -0.00001 -0.00014 -0.00007 -0.00020 -1.83323 D18 0.37516 0.00000 0.00006 0.00000 0.00006 0.37522 D19 0.67570 -0.00000 -0.00016 -0.00003 -0.00018 0.67552 D20 -1.36210 0.00000 -0.00007 -0.00005 -0.00012 -1.36222 D21 2.69946 -0.00000 -0.00020 -0.00005 -0.00025 2.69921 D22 -1.38569 -0.00000 -0.00014 0.00001 -0.00013 -1.38582 D23 2.85969 0.00000 -0.00005 -0.00002 -0.00006 2.85963 D24 0.63807 -0.00000 -0.00018 -0.00002 -0.00020 0.63787 D25 2.78996 -0.00000 -0.00013 0.00003 -0.00010 2.78986 D26 0.75216 0.00000 -0.00004 0.00001 -0.00003 0.75212 D27 -1.46947 -0.00000 -0.00017 0.00000 -0.00017 -1.46963 D28 -0.53179 0.00000 0.00022 0.00002 0.00023 -0.53156 D29 -2.89004 -0.00000 0.00087 -0.00006 0.00081 -2.88923 D30 1.56032 0.00001 0.00024 0.00007 0.00031 1.56062 D31 -0.79793 -0.00000 0.00089 -0.00000 0.00089 -0.79705 D32 -2.66404 0.00001 0.00025 0.00008 0.00033 -2.66371 D33 1.26090 0.00000 0.00090 0.00001 0.00091 1.26180 D34 0.16179 0.00000 -0.00016 0.00001 -0.00015 0.16164 D35 -1.96219 0.00000 -0.00015 0.00000 -0.00015 -1.96234 D36 2.27473 0.00000 -0.00019 0.00002 -0.00017 2.27456 D37 2.52254 -0.00001 -0.00088 0.00000 -0.00088 2.52166 D38 0.39856 -0.00001 -0.00087 -0.00000 -0.00088 0.39768 D39 -1.64770 -0.00001 -0.00092 0.00002 -0.00090 -1.64860 D40 1.17139 -0.00000 -0.00026 0.00009 -0.00016 1.17123 D41 -0.92283 0.00000 -0.00020 0.00011 -0.00009 -0.92292 D42 -3.01984 -0.00000 -0.00027 0.00013 -0.00013 -3.01998 D43 -1.13390 0.00000 0.00040 0.00006 0.00046 -1.13344 D44 3.05507 0.00000 0.00046 0.00007 0.00053 3.05560 D45 0.95806 0.00000 0.00039 0.00010 0.00048 0.95854 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001462 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-4.624781D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5389 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5316 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5166 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0901 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4551 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0932 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0871 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4667 -DE/DX = 0.0 ! ! R12 R(4,8) 1.6406 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0885 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.211 -DE/DX = -0.0001 ! ! R16 R(8,10) 1.2033 -DE/DX = -0.0001 ! ! R17 R(8,11) 1.2033 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 103.9995 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.1709 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.6951 -DE/DX = 0.0 ! ! A4 A(5,1,16) 110.255 -DE/DX = 0.0 ! ! A5 A(5,1,17) 111.8627 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.8518 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.3491 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.9631 -DE/DX = 0.0 ! ! A9 A(1,2,15) 112.7718 -DE/DX = 0.0 ! ! A10 A(3,2,14) 110.2517 -DE/DX = 0.0 ! ! A11 A(3,2,15) 112.1741 -DE/DX = 0.0 ! ! A12 A(14,2,15) 108.2765 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.3597 -DE/DX = 0.0 ! ! A14 A(2,3,12) 112.7897 -DE/DX = 0.0 ! ! A15 A(2,3,13) 115.5169 -DE/DX = 0.0 ! ! A16 A(4,3,12) 108.3206 -DE/DX = 0.0 ! ! A17 A(4,3,13) 106.5421 -DE/DX = 0.0 ! ! A18 A(12,3,13) 109.7066 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.6352 -DE/DX = 0.0 ! ! A20 A(3,4,8) 116.7152 -DE/DX = 0.0 ! ! A21 A(5,4,8) 116.4268 -DE/DX = 0.0 ! ! A22 A(1,5,4) 105.5781 -DE/DX = 0.0 ! ! A23 A(1,5,6) 113.6503 -DE/DX = 0.0 ! ! A24 A(1,5,7) 113.8395 -DE/DX = 0.0 ! ! A25 A(4,5,6) 107.6079 -DE/DX = 0.0 ! ! A26 A(4,5,7) 105.9371 -DE/DX = 0.0 ! ! A27 A(6,5,7) 109.6622 -DE/DX = 0.0 ! ! A28 A(4,8,9) 104.1301 -DE/DX = 0.0 ! ! A29 A(4,8,10) 103.4621 -DE/DX = 0.0 ! ! A30 A(4,8,11) 103.473 -DE/DX = 0.0 ! ! A31 A(9,8,10) 114.4922 -DE/DX = 0.0 ! ! A32 A(9,8,11) 114.3718 -DE/DX = 0.0 ! ! A33 A(10,8,11) 114.8841 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -33.0665 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) 84.5362 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) -153.7921 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 85.0781 -DE/DX = 0.0 ! ! D5 D(16,1,2,14) -157.3192 -DE/DX = 0.0 ! ! D6 D(16,1,2,15) -35.6475 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -154.4162 -DE/DX = 0.0 ! ! D8 D(17,1,2,14) -36.8135 -DE/DX = 0.0 ! ! D9 D(17,1,2,15) 84.8582 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 15.3666 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 133.0719 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) -100.4081 -DE/DX = 0.0 ! ! D13 D(16,1,5,4) -102.72 -DE/DX = 0.0 ! ! D14 D(16,1,5,6) 14.9854 -DE/DX = 0.0 ! ! D15 D(16,1,5,7) 141.5053 -DE/DX = 0.0 ! ! D16 D(17,1,5,4) 137.27 -DE/DX = 0.0 ! ! D17 D(17,1,5,6) -105.0246 -DE/DX = 0.0 ! ! D18 D(17,1,5,7) 21.4953 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 38.7148 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -78.0428 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 154.6676 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) -79.3942 -DE/DX = 0.0 ! ! D23 D(14,2,3,12) 163.8483 -DE/DX = 0.0 ! ! D24 D(14,2,3,13) 36.5587 -DE/DX = 0.0 ! ! D25 D(15,2,3,4) 159.853 -DE/DX = 0.0 ! ! D26 D(15,2,3,12) 43.0954 -DE/DX = 0.0 ! ! D27 D(15,2,3,13) -84.1942 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -30.4694 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -165.5873 -DE/DX = 0.0 ! ! D30 D(12,3,4,5) 89.3996 -DE/DX = 0.0 ! ! D31 D(12,3,4,8) -45.7183 -DE/DX = 0.0 ! ! D32 D(13,3,4,5) -152.6381 -DE/DX = 0.0 ! ! D33 D(13,3,4,8) 72.2441 -DE/DX = 0.0 ! ! D34 D(3,4,5,1) 9.27 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -112.4254 -DE/DX = 0.0 ! ! D36 D(3,4,5,7) 130.3325 -DE/DX = 0.0 ! ! D37 D(8,4,5,1) 144.5311 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) 22.8357 -DE/DX = 0.0 ! ! D39 D(8,4,5,7) -94.4064 -DE/DX = 0.0 ! ! D40 D(3,4,8,9) 67.1156 -DE/DX = 0.0 ! ! D41 D(3,4,8,10) -52.8741 -DE/DX = 0.0 ! ! D42 D(3,4,8,11) -173.0242 -DE/DX = 0.0 ! ! D43 D(5,4,8,9) -64.9676 -DE/DX = 0.0 ! ! D44 D(5,4,8,10) 175.0427 -DE/DX = 0.0 ! ! D45 D(5,4,8,11) 54.8926 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057497 0.040168 0.020955 2 6 0 -0.001926 -0.005681 1.558148 3 6 0 1.490109 -0.039811 1.827900 4 8 0 2.033537 0.865800 0.826994 5 6 0 1.187818 0.841023 -0.371107 6 1 0 1.765822 0.384879 -1.172777 7 1 0 0.982911 1.882279 -0.613946 8 5 0 3.654000 0.803593 0.578299 9 1 0 3.836216 -0.288879 0.088590 10 1 0 4.112286 0.937915 1.682796 11 1 0 3.858309 1.723492 -0.169966 12 1 0 1.926614 -1.029418 1.669063 13 1 0 1.799988 0.346491 2.795626 14 1 0 -0.444052 0.893682 1.992095 15 1 0 -0.515027 -0.873318 1.973224 16 1 0 -0.001214 -0.970116 -0.387946 17 1 0 -0.971150 0.501586 -0.353185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538880 0.000000 3 C 2.380448 1.516608 0.000000 4 O 2.388261 2.331775 1.455080 0.000000 5 C 1.531631 2.419591 2.388070 1.466731 0.000000 6 H 2.206426 3.276495 3.043097 2.074136 1.088500 7 H 2.208829 3.041758 3.148697 2.052646 1.088656 8 B 3.829969 3.870507 2.637282 1.640616 2.642882 9 H 3.908177 4.119604 2.931118 2.264547 2.915821 10 H 4.577636 4.222872 2.802287 2.249176 3.574971 11 H 4.266564 4.569226 3.564979 2.249301 2.819704 12 H 2.792306 2.186231 1.093201 2.076623 2.864727 13 H 3.353041 2.214108 1.087083 2.049327 3.263053 14 H 2.182500 1.092080 2.153915 2.738008 2.872368 15 H 2.203439 1.090117 2.176333 3.291436 3.366680 16 H 1.091349 2.171962 2.828336 2.997813 2.166635 17 H 1.089793 2.202251 3.332872 3.248633 2.185561 6 7 8 9 10 6 H 0.000000 7 H 1.779733 0.000000 8 B 2.608985 3.117648 0.000000 9 H 2.516252 3.653605 1.210996 0.000000 10 H 3.737116 3.994976 1.203321 2.030451 0.000000 11 H 2.678808 2.913802 1.203269 2.029033 2.028389 12 H 3.178387 3.818466 2.744732 2.587058 2.940705 13 H 3.968736 3.827721 2.926234 3.446442 2.633419 14 H 3.893436 3.131294 4.336008 4.831405 4.567038 15 H 4.084441 4.065782 4.705171 4.777733 4.977643 16 H 2.361015 3.025845 4.176154 3.926454 4.984921 17 H 2.859435 2.406795 4.727672 4.891908 5.493352 11 12 13 14 15 11 H 0.000000 12 H 3.833012 0.000000 13 H 3.863619 1.782780 0.000000 14 H 4.886042 3.069645 2.445567 0.000000 15 H 5.519307 2.465460 2.742913 1.768525 0.000000 16 H 4.711577 2.819810 3.887534 3.055233 2.418367 17 H 4.985007 3.851039 4.197413 2.435552 2.740546 16 17 16 H 0.000000 17 H 1.762921 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.450956 -0.750088 0.248791 2 6 0 -1.488202 0.737018 -0.145267 3 6 0 -0.061258 1.178168 0.118017 4 8 0 0.729566 0.038992 -0.322586 5 6 0 -0.034749 -1.197282 -0.125732 6 1 0 0.462516 -1.771183 0.654138 7 1 0 0.021139 -1.736784 -1.069652 8 5 0 2.301872 0.007633 0.144842 9 1 0 2.250424 -0.141198 1.345556 10 1 0 2.720305 1.079428 -0.207510 11 1 0 2.753439 -0.933743 -0.453283 12 1 0 0.140835 1.347015 1.179024 13 1 0 0.278816 2.033367 -0.460544 14 1 0 -1.731158 0.854848 -1.203439 15 1 0 -2.210043 1.309883 0.437078 16 1 0 -1.609826 -0.858835 1.323024 17 1 0 -2.211349 -1.339797 -0.262769 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4435662 3.0313733 2.2850400 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19705 -10.24660 -10.24659 -10.20180 -10.20143 Alpha occ. eigenvalues -- -6.68337 -1.09471 -0.82499 -0.77715 -0.63729 Alpha occ. eigenvalues -- -0.63282 -0.57139 -0.54088 -0.48379 -0.46434 Alpha occ. eigenvalues -- -0.45272 -0.44266 -0.39152 -0.38611 -0.37799 Alpha occ. eigenvalues -- -0.36624 -0.32954 -0.28308 -0.27179 Alpha virt. eigenvalues -- -0.01062 0.01177 0.01277 0.01828 0.03040 Alpha virt. eigenvalues -- 0.04608 0.04997 0.05032 0.05508 0.06332 Alpha virt. eigenvalues -- 0.07710 0.08720 0.08955 0.09275 0.09464 Alpha virt. eigenvalues -- 0.09900 0.10809 0.11325 0.13364 0.14158 Alpha virt. eigenvalues -- 0.15940 0.16202 0.16763 0.17892 0.18424 Alpha virt. eigenvalues -- 0.19763 0.20735 0.22446 0.22703 0.23402 Alpha virt. eigenvalues -- 0.24881 0.25063 0.25701 0.26247 0.26806 Alpha virt. eigenvalues -- 0.27225 0.27631 0.29416 0.29902 0.31476 Alpha virt. eigenvalues -- 0.34407 0.38853 0.39346 0.39721 0.40722 Alpha virt. eigenvalues -- 0.42709 0.44180 0.46688 0.47551 0.47592 Alpha virt. eigenvalues -- 0.48442 0.49576 0.50249 0.52644 0.54159 Alpha virt. eigenvalues -- 0.55492 0.56558 0.58330 0.60014 0.61281 Alpha virt. eigenvalues -- 0.62405 0.63346 0.63812 0.64761 0.66541 Alpha virt. eigenvalues -- 0.67450 0.68029 0.69974 0.70028 0.72095 Alpha virt. eigenvalues -- 0.76212 0.79746 0.80813 0.84692 0.85708 Alpha virt. eigenvalues -- 0.89863 0.90306 0.93440 0.95893 0.96537 Alpha virt. eigenvalues -- 0.98875 1.01831 1.03888 1.06391 1.10837 Alpha virt. eigenvalues -- 1.12389 1.15631 1.19294 1.19849 1.20092 Alpha virt. eigenvalues -- 1.24119 1.26357 1.26600 1.28776 1.32444 Alpha virt. eigenvalues -- 1.35157 1.35694 1.38643 1.41728 1.44710 Alpha virt. eigenvalues -- 1.45097 1.56834 1.58354 1.62936 1.64861 Alpha virt. eigenvalues -- 1.69604 1.72885 1.75369 1.76937 1.79172 Alpha virt. eigenvalues -- 1.80556 1.82943 1.84279 1.89339 1.90444 Alpha virt. eigenvalues -- 1.91114 1.94262 1.97754 2.03032 2.07306 Alpha virt. eigenvalues -- 2.07562 2.09763 2.11603 2.13123 2.17194 Alpha virt. eigenvalues -- 2.20226 2.20826 2.21617 2.23729 2.24268 Alpha virt. eigenvalues -- 2.26913 2.27502 2.29976 2.32080 2.33442 Alpha virt. eigenvalues -- 2.38571 2.39358 2.42836 2.45634 2.47167 Alpha virt. eigenvalues -- 2.50163 2.51160 2.56119 2.61380 2.69015 Alpha virt. eigenvalues -- 2.70271 2.74133 2.76447 2.77993 2.79240 Alpha virt. eigenvalues -- 2.80303 2.84878 2.85531 2.89793 2.96960 Alpha virt. eigenvalues -- 2.99207 3.08907 3.18411 3.21201 3.21871 Alpha virt. eigenvalues -- 3.24418 3.28987 3.31279 3.32836 3.35657 Alpha virt. eigenvalues -- 3.38721 3.41543 3.44996 3.45555 3.51902 Alpha virt. eigenvalues -- 3.53882 3.56500 3.57103 3.57964 3.60885 Alpha virt. eigenvalues -- 3.63562 3.64634 3.67681 3.70148 3.76677 Alpha virt. eigenvalues -- 3.78740 3.93280 3.96060 4.14079 4.21360 Alpha virt. eigenvalues -- 4.27760 4.34140 4.41277 4.43990 4.56088 Alpha virt. eigenvalues -- 5.13567 5.45444 5.53249 7.06540 7.10779 Alpha virt. eigenvalues -- 7.16269 7.39928 7.46211 14.78453 23.84475 Alpha virt. eigenvalues -- 23.90670 24.00100 24.06279 49.99598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345918 0.080968 -0.029730 -0.013410 0.126234 -0.054075 2 C 0.080968 5.304165 0.211115 -0.079486 0.082596 0.018312 3 C -0.029730 0.211115 5.014106 0.118171 -0.108932 -0.004881 4 O -0.013410 -0.079486 0.118171 8.622119 0.088394 -0.051729 5 C 0.126234 0.082596 -0.108932 0.088394 5.034064 0.447640 6 H -0.054075 0.018312 -0.004881 -0.051729 0.447640 0.535361 7 H -0.026692 -0.013251 0.006432 -0.037728 0.421405 -0.040506 8 B -0.036784 -0.021451 -0.007934 -0.077166 0.013626 0.003614 9 H -0.018892 -0.020013 -0.003297 -0.011884 0.000649 0.004138 10 H -0.000591 0.015126 -0.011046 -0.042719 0.013886 0.000183 11 H 0.009349 0.002154 0.014264 -0.049252 -0.004248 -0.002898 12 H 0.000214 -0.071746 0.471152 -0.052588 -0.009525 0.002566 13 H 0.016633 -0.031428 0.416180 -0.040920 0.002466 -0.000498 14 H -0.028436 0.427171 -0.047317 0.003249 -0.007214 -0.000329 15 H -0.027134 0.420427 -0.040144 0.006052 0.005613 -0.000079 16 H 0.462862 -0.059814 0.005752 0.001926 -0.060116 -0.012409 17 H 0.412693 -0.015144 0.002678 0.003998 -0.038336 0.003963 7 8 9 10 11 12 1 C -0.026692 -0.036784 -0.018892 -0.000591 0.009349 0.000214 2 C -0.013251 -0.021451 -0.020013 0.015126 0.002154 -0.071746 3 C 0.006432 -0.007934 -0.003297 -0.011046 0.014264 0.471152 4 O -0.037728 -0.077166 -0.011884 -0.042719 -0.049252 -0.052588 5 C 0.421405 0.013626 0.000649 0.013886 -0.004248 -0.009525 6 H -0.040506 0.003614 0.004138 0.000183 -0.002898 0.002566 7 H 0.566502 -0.001127 -0.000457 0.000105 0.000135 -0.001050 8 B -0.001127 3.720890 0.458074 0.427065 0.433465 0.008828 9 H -0.000457 0.458074 0.734666 -0.030957 -0.031728 0.004564 10 H 0.000105 0.427065 -0.030957 0.740754 -0.024001 -0.001269 11 H 0.000135 0.433465 -0.031728 -0.024001 0.732619 -0.000115 12 H -0.001050 0.008828 0.004564 -0.001269 -0.000115 0.543223 13 H 0.000149 -0.002069 -0.000679 0.000331 0.000243 -0.036953 14 H 0.000720 0.000218 0.000022 -0.000018 -0.000002 0.006077 15 H -0.000216 0.000694 0.000094 -0.000043 0.000013 -0.006821 16 H 0.006321 0.001013 0.000208 -0.000005 0.000006 0.000365 17 H -0.009468 -0.000458 -0.000033 0.000017 -0.000003 -0.000303 13 14 15 16 17 1 C 0.016633 -0.028436 -0.027134 0.462862 0.412693 2 C -0.031428 0.427171 0.420427 -0.059814 -0.015144 3 C 0.416180 -0.047317 -0.040144 0.005752 0.002678 4 O -0.040920 0.003249 0.006052 0.001926 0.003998 5 C 0.002466 -0.007214 0.005613 -0.060116 -0.038336 6 H -0.000498 -0.000329 -0.000079 -0.012409 0.003963 7 H 0.000149 0.000720 -0.000216 0.006321 -0.009468 8 B -0.002069 0.000218 0.000694 0.001013 -0.000458 9 H -0.000679 0.000022 0.000094 0.000208 -0.000033 10 H 0.000331 -0.000018 -0.000043 -0.000005 0.000017 11 H 0.000243 -0.000002 0.000013 0.000006 -0.000003 12 H -0.036953 0.006077 -0.006821 0.000365 -0.000303 13 H 0.537569 -0.008054 0.001556 -0.000136 -0.000218 14 H -0.008054 0.576604 -0.039608 0.006721 -0.010811 15 H 0.001556 -0.039608 0.572491 -0.010802 0.001297 16 H -0.000136 0.006721 -0.010802 0.578094 -0.042043 17 H -0.000218 -0.010811 0.001297 -0.042043 0.578998 Mulliken charges: 1 1 C -0.219127 2 C -0.249699 3 C -0.006568 4 O -0.387026 5 C -0.008203 6 H 0.151626 7 H 0.128727 8 B 0.079505 9 H -0.084475 10 H -0.086816 11 H -0.080001 12 H 0.143381 13 H 0.145827 14 H 0.121008 15 H 0.116611 16 H 0.122056 17 H 0.113173 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016103 2 C -0.012080 3 C 0.282640 4 O -0.387026 5 C 0.272150 8 B -0.171787 Electronic spatial extent (au): = 615.9708 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6541 Y= -0.0255 Z= -0.1571 Tot= 5.6563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4839 YY= -37.4371 ZZ= -40.9880 XY= -0.0620 XZ= -0.5712 YZ= 0.3389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1809 YY= 5.8659 ZZ= 2.3150 XY= -0.0620 XZ= -0.5712 YZ= 0.3389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.8292 YYY= 0.5609 ZZZ= -4.5087 XYY= -9.8171 XXY= -0.0646 XXZ= -1.7897 XZZ= -11.1114 YZZ= -0.1047 YYZ= -1.8228 XYZ= -0.8636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -662.7156 YYYY= -245.2281 ZZZZ= -97.2995 XXXY= -0.5756 XXXZ= -3.1890 YYYX= 0.1515 YYYZ= -0.3910 ZZZX= -8.0669 ZZZY= 0.9058 XXYY= -149.7361 XXZZ= -122.8739 YYZZ= -55.0639 XXYZ= 1.4098 YYXZ= -1.3333 ZZXY= 0.1188 N-N= 2.559644075616D+02 E-N=-1.113626133723D+03 KE= 2.579831931813D+02 B after Tr= 0.008432 0.001673 -0.004513 Rot= 0.999978 0.001541 -0.001751 0.006240 Ang= 0.76 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 B,4,B7,5,A6,1,D5,0 H,8,B8,4,A7,5,D6,0 H,8,B9,4,A8,5,D7,0 H,8,B10,4,A9,5,D8,0 H,3,B11,4,A10,5,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,5,D11,0 H,2,B14,1,A13,5,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53887985 B2=1.51660823 B3=1.45507958 B4=1.53163052 B5=1.08850033 B6=1.0886556 B7=1.64061553 B8=1.2109959 B9=1.20332139 B10=1.20326899 B11=1.09320056 B12=1.0870827 B13=1.09208036 B14=1.09011679 B15=1.09134876 B16=1.08979284 A1=102.34907989 A2=103.35972437 A3=103.99950925 A4=113.65034307 A5=113.83949399 A6=116.42682271 A7=104.1301134 A8=103.462118 A9=103.47300768 A10=108.32059775 A11=106.5420931 A12=110.96314749 A13=112.7718114 A14=110.17088834 A15=112.69505786 D1=38.71475772 D2=-33.06649091 D3=133.0719286 D4=-100.40812859 D5=144.53113418 D6=-64.96762992 D7=175.04266364 D8=54.89258211 D9=89.39955306 D10=-152.63806265 D11=84.53621547 D12=-153.79206763 D13=85.07805022 D14=-154.41621867 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H11B1O1\ESSELMAN\23-M ay-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H11OB BH3/THF\\0,1\C,-0. 0574973175,0.0401677601,0.0209551427\C,-0.001926118,-0.0056810402,1.55 8147692\C,1.4901092159,-0.0398107384,1.827899871\O,2.0335370628,0.8657 997081,0.8269940472\C,1.1878177979,0.8410234327,-0.3711067223\H,1.7658 224437,0.3848785756,-1.172777143\H,0.9829110927,1.8822789819,-0.613946 4707\B,3.6540000021,0.8035926418,0.578298557\H,3.836215835,-0.28887880 47,0.0885898623\H,4.1122856831,0.9379152886,1.6827957366\H,3.858308752 1,1.7234917608,-0.1699659785\H,1.9266143978,-1.0294175488,1.6690633092 \H,1.7999881168,0.3464911863,2.7956264236\H,-0.4440522066,0.8936817804 ,1.9920953369\H,-0.5150267188,-0.8733179157,1.9732243537\H,-0.00121426 86,-0.9701164522,-0.3879459928\H,-0.9711495331,0.5015861651,-0.3531853 632\\Version=ES64L-G16RevC.01\State=1-A\HF=-259.1768924\RMSD=8.064e-09 \RMSF=2.140e-05\Dipole=-2.1743555,-0.4569187,0.1250235\Quadrupole=-5.7 724438,1.813385,3.9590588,-1.5126992,0.8154599,-0.7992307\PG=C01 [X(C4 H11B1O1)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 38 minutes 13.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 27.5 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 08:36:49 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.chk" --------------- C4H11OB BH3/THF --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0574973175,0.0401677601,0.0209551427 C,0,-0.001926118,-0.0056810402,1.558147692 C,0,1.4901092159,-0.0398107384,1.827899871 O,0,2.0335370628,0.8657997081,0.8269940472 C,0,1.1878177979,0.8410234327,-0.3711067223 H,0,1.7658224437,0.3848785756,-1.172777143 H,0,0.9829110927,1.8822789819,-0.6139464707 B,0,3.6540000021,0.8035926418,0.578298557 H,0,3.836215835,-0.2888788047,0.0885898623 H,0,4.1122856831,0.9379152886,1.6827957366 H,0,3.8583087521,1.7234917608,-0.1699659785 H,0,1.9266143978,-1.0294175488,1.6690633092 H,0,1.7999881168,0.3464911863,2.7956264236 H,0,-0.4440522066,0.8936817804,1.9920953369 H,0,-0.5150267188,-0.8733179157,1.9732243537 H,0,-0.0012142686,-0.9701164522,-0.3879459928 H,0,-0.9711495331,0.5015861651,-0.3531853632 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5389 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5316 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0913 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0898 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5166 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0921 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4551 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0871 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4667 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.6406 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.211 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.2033 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.2033 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.9995 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.1709 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 112.6951 calculate D2E/DX2 analytically ! ! A4 A(5,1,16) 110.255 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 111.8627 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.8518 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 102.3491 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.9631 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 112.7718 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 110.2517 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 112.1741 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 108.2765 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 103.3597 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 112.7897 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 115.5169 calculate D2E/DX2 analytically ! ! A16 A(4,3,12) 108.3206 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 106.5421 calculate D2E/DX2 analytically ! ! A18 A(12,3,13) 109.7066 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.6352 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 116.7152 calculate D2E/DX2 analytically ! ! A21 A(5,4,8) 116.4268 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 105.5781 calculate D2E/DX2 analytically ! ! A23 A(1,5,6) 113.6503 calculate D2E/DX2 analytically ! ! A24 A(1,5,7) 113.8395 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 107.6079 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 105.9371 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 109.6622 calculate D2E/DX2 analytically ! ! A28 A(4,8,9) 104.1301 calculate D2E/DX2 analytically ! ! A29 A(4,8,10) 103.4621 calculate D2E/DX2 analytically ! ! A30 A(4,8,11) 103.473 calculate D2E/DX2 analytically ! ! A31 A(9,8,10) 114.4922 calculate D2E/DX2 analytically ! ! A32 A(9,8,11) 114.3718 calculate D2E/DX2 analytically ! ! A33 A(10,8,11) 114.8841 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -33.0665 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,14) 84.5362 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,15) -153.7921 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 85.0781 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,14) -157.3192 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,15) -35.6475 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -154.4162 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,14) -36.8135 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,15) 84.8582 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 15.3666 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) 133.0719 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,7) -100.4081 calculate D2E/DX2 analytically ! ! D13 D(16,1,5,4) -102.72 calculate D2E/DX2 analytically ! ! D14 D(16,1,5,6) 14.9854 calculate D2E/DX2 analytically ! ! D15 D(16,1,5,7) 141.5053 calculate D2E/DX2 analytically ! ! D16 D(17,1,5,4) 137.27 calculate D2E/DX2 analytically ! ! D17 D(17,1,5,6) -105.0246 calculate D2E/DX2 analytically ! ! D18 D(17,1,5,7) 21.4953 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 38.7148 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) -78.0428 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) 154.6676 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,4) -79.3942 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,12) 163.8483 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,13) 36.5587 calculate D2E/DX2 analytically ! ! D25 D(15,2,3,4) 159.853 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,12) 43.0954 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,13) -84.1942 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -30.4694 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -165.5873 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,5) 89.3996 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,8) -45.7183 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,5) -152.6381 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,8) 72.2441 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,1) 9.27 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -112.4254 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,7) 130.3325 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,1) 144.5311 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) 22.8357 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,7) -94.4064 calculate D2E/DX2 analytically ! ! D40 D(3,4,8,9) 67.1156 calculate D2E/DX2 analytically ! ! D41 D(3,4,8,10) -52.8741 calculate D2E/DX2 analytically ! ! D42 D(3,4,8,11) -173.0242 calculate D2E/DX2 analytically ! ! D43 D(5,4,8,9) -64.9676 calculate D2E/DX2 analytically ! ! D44 D(5,4,8,10) 175.0427 calculate D2E/DX2 analytically ! ! D45 D(5,4,8,11) 54.8926 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057497 0.040168 0.020955 2 6 0 -0.001926 -0.005681 1.558148 3 6 0 1.490109 -0.039811 1.827900 4 8 0 2.033537 0.865800 0.826994 5 6 0 1.187818 0.841023 -0.371107 6 1 0 1.765822 0.384879 -1.172777 7 1 0 0.982911 1.882279 -0.613946 8 5 0 3.654000 0.803593 0.578299 9 1 0 3.836216 -0.288879 0.088590 10 1 0 4.112286 0.937915 1.682796 11 1 0 3.858309 1.723492 -0.169966 12 1 0 1.926614 -1.029418 1.669063 13 1 0 1.799988 0.346491 2.795626 14 1 0 -0.444052 0.893682 1.992095 15 1 0 -0.515027 -0.873318 1.973224 16 1 0 -0.001214 -0.970116 -0.387946 17 1 0 -0.971150 0.501586 -0.353185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538880 0.000000 3 C 2.380448 1.516608 0.000000 4 O 2.388261 2.331775 1.455080 0.000000 5 C 1.531631 2.419591 2.388070 1.466731 0.000000 6 H 2.206426 3.276495 3.043097 2.074136 1.088500 7 H 2.208829 3.041758 3.148697 2.052646 1.088656 8 B 3.829969 3.870507 2.637282 1.640616 2.642882 9 H 3.908177 4.119604 2.931118 2.264547 2.915821 10 H 4.577636 4.222872 2.802287 2.249176 3.574971 11 H 4.266564 4.569226 3.564979 2.249301 2.819704 12 H 2.792306 2.186231 1.093201 2.076623 2.864727 13 H 3.353041 2.214108 1.087083 2.049327 3.263053 14 H 2.182500 1.092080 2.153915 2.738008 2.872368 15 H 2.203439 1.090117 2.176333 3.291436 3.366680 16 H 1.091349 2.171962 2.828336 2.997813 2.166635 17 H 1.089793 2.202251 3.332872 3.248633 2.185561 6 7 8 9 10 6 H 0.000000 7 H 1.779733 0.000000 8 B 2.608985 3.117648 0.000000 9 H 2.516252 3.653605 1.210996 0.000000 10 H 3.737116 3.994976 1.203321 2.030451 0.000000 11 H 2.678808 2.913802 1.203269 2.029033 2.028389 12 H 3.178387 3.818466 2.744732 2.587058 2.940705 13 H 3.968736 3.827721 2.926234 3.446442 2.633419 14 H 3.893436 3.131294 4.336008 4.831405 4.567038 15 H 4.084441 4.065782 4.705171 4.777733 4.977643 16 H 2.361015 3.025845 4.176154 3.926454 4.984921 17 H 2.859435 2.406795 4.727672 4.891908 5.493352 11 12 13 14 15 11 H 0.000000 12 H 3.833012 0.000000 13 H 3.863619 1.782780 0.000000 14 H 4.886042 3.069645 2.445567 0.000000 15 H 5.519307 2.465460 2.742913 1.768525 0.000000 16 H 4.711577 2.819810 3.887534 3.055233 2.418367 17 H 4.985007 3.851039 4.197413 2.435552 2.740546 16 17 16 H 0.000000 17 H 1.762921 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 -1.450956 -0.750088 0.248791 2 6 0 -1.488202 0.737018 -0.145267 3 6 0 -0.061258 1.178168 0.118017 4 8 0 0.729566 0.038992 -0.322586 5 6 0 -0.034749 -1.197282 -0.125732 6 1 0 0.462516 -1.771183 0.654138 7 1 0 0.021139 -1.736784 -1.069652 8 5 0 2.301872 0.007633 0.144842 9 1 0 2.250424 -0.141198 1.345556 10 1 0 2.720305 1.079428 -0.207510 11 1 0 2.753439 -0.933743 -0.453283 12 1 0 0.140835 1.347015 1.179024 13 1 0 0.278816 2.033367 -0.460544 14 1 0 -1.731158 0.854848 -1.203439 15 1 0 -2.210043 1.309883 0.437078 16 1 0 -1.609826 -0.858835 1.323024 17 1 0 -2.211349 -1.339797 -0.262769 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4435662 3.0313733 2.2850400 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 340 primitive gaussians, 240 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9644075616 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 228 RedAO= T EigKep= 2.94D-05 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262218/Gau-188372.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(RB3LYP) = -259.176892383 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 228 NOA= 24 NOB= 24 NVA= 204 NVB= 204 **** Warning!!: The largest alpha MO coefficient is 0.51280475D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=357888437. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.07D-15 1.85D-09 XBig12= 4.48D+01 1.43D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.07D-15 1.85D-09 XBig12= 2.94D+00 2.78D-01. 51 vectors produced by pass 2 Test12= 9.07D-15 1.85D-09 XBig12= 5.42D-02 4.21D-02. 51 vectors produced by pass 3 Test12= 9.07D-15 1.85D-09 XBig12= 1.63D-04 2.61D-03. 51 vectors produced by pass 4 Test12= 9.07D-15 1.85D-09 XBig12= 1.68D-07 6.07D-05. 25 vectors produced by pass 5 Test12= 9.07D-15 1.85D-09 XBig12= 1.61D-10 1.93D-06. 3 vectors produced by pass 6 Test12= 9.07D-15 1.85D-09 XBig12= 1.34D-13 4.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 283 with 54 vectors. Isotropic polarizability for W= 0.000000 68.42 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19705 -10.24660 -10.24659 -10.20180 -10.20143 Alpha occ. eigenvalues -- -6.68337 -1.09471 -0.82499 -0.77715 -0.63729 Alpha occ. eigenvalues -- -0.63282 -0.57139 -0.54088 -0.48379 -0.46434 Alpha occ. eigenvalues -- -0.45272 -0.44266 -0.39152 -0.38611 -0.37799 Alpha occ. eigenvalues -- -0.36624 -0.32954 -0.28308 -0.27179 Alpha virt. eigenvalues -- -0.01062 0.01177 0.01277 0.01828 0.03040 Alpha virt. eigenvalues -- 0.04608 0.04997 0.05032 0.05508 0.06332 Alpha virt. eigenvalues -- 0.07710 0.08720 0.08955 0.09275 0.09464 Alpha virt. eigenvalues -- 0.09900 0.10809 0.11325 0.13364 0.14158 Alpha virt. eigenvalues -- 0.15940 0.16202 0.16763 0.17892 0.18424 Alpha virt. eigenvalues -- 0.19763 0.20735 0.22446 0.22703 0.23402 Alpha virt. eigenvalues -- 0.24881 0.25063 0.25701 0.26247 0.26806 Alpha virt. eigenvalues -- 0.27225 0.27631 0.29416 0.29902 0.31476 Alpha virt. eigenvalues -- 0.34407 0.38853 0.39346 0.39721 0.40722 Alpha virt. eigenvalues -- 0.42709 0.44180 0.46688 0.47551 0.47592 Alpha virt. eigenvalues -- 0.48442 0.49576 0.50249 0.52644 0.54159 Alpha virt. eigenvalues -- 0.55492 0.56558 0.58330 0.60014 0.61281 Alpha virt. eigenvalues -- 0.62405 0.63346 0.63812 0.64761 0.66541 Alpha virt. eigenvalues -- 0.67450 0.68029 0.69974 0.70028 0.72095 Alpha virt. eigenvalues -- 0.76212 0.79746 0.80813 0.84692 0.85708 Alpha virt. eigenvalues -- 0.89863 0.90306 0.93440 0.95893 0.96537 Alpha virt. eigenvalues -- 0.98875 1.01831 1.03888 1.06391 1.10837 Alpha virt. eigenvalues -- 1.12389 1.15631 1.19294 1.19849 1.20092 Alpha virt. eigenvalues -- 1.24119 1.26357 1.26600 1.28776 1.32444 Alpha virt. eigenvalues -- 1.35157 1.35694 1.38643 1.41728 1.44710 Alpha virt. eigenvalues -- 1.45097 1.56834 1.58354 1.62936 1.64861 Alpha virt. eigenvalues -- 1.69604 1.72885 1.75369 1.76937 1.79172 Alpha virt. eigenvalues -- 1.80556 1.82943 1.84279 1.89339 1.90444 Alpha virt. eigenvalues -- 1.91114 1.94262 1.97754 2.03032 2.07306 Alpha virt. eigenvalues -- 2.07562 2.09763 2.11603 2.13123 2.17194 Alpha virt. eigenvalues -- 2.20226 2.20826 2.21617 2.23729 2.24268 Alpha virt. eigenvalues -- 2.26913 2.27502 2.29976 2.32080 2.33442 Alpha virt. eigenvalues -- 2.38571 2.39358 2.42836 2.45634 2.47167 Alpha virt. eigenvalues -- 2.50163 2.51160 2.56119 2.61380 2.69015 Alpha virt. eigenvalues -- 2.70271 2.74133 2.76447 2.77993 2.79240 Alpha virt. eigenvalues -- 2.80303 2.84878 2.85531 2.89793 2.96960 Alpha virt. eigenvalues -- 2.99207 3.08907 3.18411 3.21201 3.21871 Alpha virt. eigenvalues -- 3.24418 3.28987 3.31279 3.32836 3.35657 Alpha virt. eigenvalues -- 3.38721 3.41543 3.44996 3.45555 3.51902 Alpha virt. eigenvalues -- 3.53882 3.56500 3.57103 3.57964 3.60885 Alpha virt. eigenvalues -- 3.63562 3.64634 3.67681 3.70148 3.76677 Alpha virt. eigenvalues -- 3.78740 3.93280 3.96060 4.14079 4.21360 Alpha virt. eigenvalues -- 4.27760 4.34140 4.41277 4.43990 4.56088 Alpha virt. eigenvalues -- 5.13567 5.45444 5.53249 7.06540 7.10779 Alpha virt. eigenvalues -- 7.16269 7.39928 7.46211 14.78453 23.84475 Alpha virt. eigenvalues -- 23.90670 24.00100 24.06279 49.99598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.345917 0.080968 -0.029730 -0.013410 0.126234 -0.054075 2 C 0.080968 5.304165 0.211115 -0.079486 0.082596 0.018312 3 C -0.029730 0.211115 5.014105 0.118171 -0.108932 -0.004881 4 O -0.013410 -0.079486 0.118171 8.622119 0.088394 -0.051729 5 C 0.126234 0.082596 -0.108932 0.088394 5.034064 0.447640 6 H -0.054075 0.018312 -0.004881 -0.051729 0.447640 0.535361 7 H -0.026692 -0.013251 0.006432 -0.037728 0.421405 -0.040506 8 B -0.036784 -0.021451 -0.007934 -0.077166 0.013626 0.003614 9 H -0.018892 -0.020013 -0.003297 -0.011884 0.000649 0.004138 10 H -0.000591 0.015126 -0.011046 -0.042719 0.013886 0.000183 11 H 0.009349 0.002154 0.014264 -0.049252 -0.004248 -0.002898 12 H 0.000214 -0.071746 0.471152 -0.052588 -0.009525 0.002566 13 H 0.016633 -0.031428 0.416180 -0.040920 0.002466 -0.000498 14 H -0.028436 0.427171 -0.047317 0.003249 -0.007214 -0.000329 15 H -0.027134 0.420427 -0.040144 0.006052 0.005613 -0.000079 16 H 0.462862 -0.059814 0.005752 0.001926 -0.060116 -0.012409 17 H 0.412693 -0.015144 0.002678 0.003998 -0.038336 0.003963 7 8 9 10 11 12 1 C -0.026692 -0.036784 -0.018892 -0.000591 0.009349 0.000214 2 C -0.013251 -0.021451 -0.020013 0.015126 0.002154 -0.071746 3 C 0.006432 -0.007934 -0.003297 -0.011046 0.014264 0.471152 4 O -0.037728 -0.077166 -0.011884 -0.042719 -0.049252 -0.052588 5 C 0.421405 0.013626 0.000649 0.013886 -0.004248 -0.009525 6 H -0.040506 0.003614 0.004138 0.000183 -0.002898 0.002566 7 H 0.566502 -0.001127 -0.000457 0.000105 0.000135 -0.001050 8 B -0.001127 3.720889 0.458074 0.427065 0.433465 0.008828 9 H -0.000457 0.458074 0.734666 -0.030957 -0.031728 0.004564 10 H 0.000105 0.427065 -0.030957 0.740754 -0.024002 -0.001269 11 H 0.000135 0.433465 -0.031728 -0.024002 0.732619 -0.000115 12 H -0.001050 0.008828 0.004564 -0.001269 -0.000115 0.543223 13 H 0.000149 -0.002069 -0.000679 0.000331 0.000243 -0.036953 14 H 0.000720 0.000218 0.000022 -0.000018 -0.000002 0.006077 15 H -0.000216 0.000694 0.000094 -0.000043 0.000013 -0.006821 16 H 0.006321 0.001013 0.000208 -0.000005 0.000006 0.000365 17 H -0.009468 -0.000458 -0.000033 0.000017 -0.000003 -0.000303 13 14 15 16 17 1 C 0.016633 -0.028436 -0.027134 0.462862 0.412693 2 C -0.031428 0.427171 0.420427 -0.059814 -0.015144 3 C 0.416180 -0.047317 -0.040144 0.005752 0.002678 4 O -0.040920 0.003249 0.006052 0.001926 0.003998 5 C 0.002466 -0.007214 0.005613 -0.060116 -0.038336 6 H -0.000498 -0.000329 -0.000079 -0.012409 0.003963 7 H 0.000149 0.000720 -0.000216 0.006321 -0.009468 8 B -0.002069 0.000218 0.000694 0.001013 -0.000458 9 H -0.000679 0.000022 0.000094 0.000208 -0.000033 10 H 0.000331 -0.000018 -0.000043 -0.000005 0.000017 11 H 0.000243 -0.000002 0.000013 0.000006 -0.000003 12 H -0.036953 0.006077 -0.006821 0.000365 -0.000303 13 H 0.537569 -0.008054 0.001556 -0.000136 -0.000218 14 H -0.008054 0.576604 -0.039608 0.006721 -0.010811 15 H 0.001556 -0.039608 0.572491 -0.010802 0.001297 16 H -0.000136 0.006721 -0.010802 0.578094 -0.042043 17 H -0.000218 -0.010811 0.001297 -0.042043 0.578998 Mulliken charges: 1 1 C -0.219127 2 C -0.249699 3 C -0.006568 4 O -0.387026 5 C -0.008203 6 H 0.151626 7 H 0.128727 8 B 0.079505 9 H -0.084475 10 H -0.086816 11 H -0.080001 12 H 0.143381 13 H 0.145827 14 H 0.121008 15 H 0.116611 16 H 0.122056 17 H 0.113173 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016103 2 C -0.012080 3 C 0.282640 4 O -0.387026 5 C 0.272150 8 B -0.171787 APT charges: 1 1 C 0.046646 2 C 0.057973 3 C 0.412292 4 O -0.816493 5 C 0.404472 6 H 0.008155 7 H -0.013855 8 B 0.678888 9 H -0.252457 10 H -0.235723 11 H -0.236117 12 H -0.015328 13 H 0.010674 14 H -0.022630 15 H -0.002325 16 H -0.018060 17 H -0.006115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022472 2 C 0.033018 3 C 0.407639 4 O -0.816493 5 C 0.398773 8 B -0.045408 Electronic spatial extent (au): = 615.9709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6541 Y= -0.0255 Z= -0.1571 Tot= 5.6563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.4839 YY= -37.4372 ZZ= -40.9881 XY= -0.0620 XZ= -0.5712 YZ= 0.3389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1809 YY= 5.8659 ZZ= 2.3150 XY= -0.0620 XZ= -0.5712 YZ= 0.3389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.8292 YYY= 0.5609 ZZZ= -4.5087 XYY= -9.8171 XXY= -0.0646 XXZ= -1.7897 XZZ= -11.1114 YZZ= -0.1047 YYZ= -1.8228 XYZ= -0.8636 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -662.7157 YYYY= -245.2282 ZZZZ= -97.2995 XXXY= -0.5756 XXXZ= -3.1889 YYYX= 0.1515 YYYZ= -0.3910 ZZZX= -8.0669 ZZZY= 0.9058 XXYY= -149.7361 XXZZ= -122.8739 YYZZ= -55.0639 XXYZ= 1.4098 YYXZ= -1.3333 ZZXY= 0.1188 N-N= 2.559644075616D+02 E-N=-1.113626129995D+03 KE= 2.579831922516D+02 Exact polarizability: 75.151 0.079 69.690 -0.463 0.290 60.409 Approx polarizability: 90.746 0.171 94.470 -1.255 0.471 87.855 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 --- -6.3524 -2.8974 -0.0012 -0.0011 -0.0010 14.2426 Low frequencies --- 45.7998 177.8564 199.7303 Diagonal vibrational polarizability: 15.5990180 7.7781811 67.9286527 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 -- 45.7489 177.8544 199.7302 Red. masses -- 1.9978 1.1813 1.7199 Frc consts -- 0.0025 0.0220 0.0404 IR Inten -- 5.0658 1.1801 2.5508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.13 -0.00 -0.02 -0.03 0.01 0.02 0.04 2 6 0.01 0.03 -0.03 -0.00 0.01 0.07 0.00 -0.03 -0.11 3 6 0.00 -0.03 0.11 0.02 -0.01 -0.01 -0.04 0.00 0.07 4 8 -0.02 -0.00 0.03 0.00 -0.00 -0.06 0.00 0.01 0.14 5 6 0.03 -0.00 0.17 0.01 -0.00 -0.02 -0.04 0.00 -0.08 6 1 -0.07 0.18 0.37 0.01 0.02 -0.01 -0.03 -0.19 -0.22 7 1 0.22 -0.19 0.29 0.02 -0.03 -0.01 -0.11 0.19 -0.19 8 5 0.04 0.02 -0.15 -0.02 0.02 0.05 0.06 -0.00 -0.07 9 1 0.18 0.10 -0.14 -0.12 0.56 0.11 0.25 0.32 -0.03 10 1 0.00 -0.00 -0.28 0.12 -0.18 -0.40 0.10 -0.14 -0.44 11 1 -0.04 -0.02 -0.14 -0.10 -0.30 0.49 -0.13 -0.20 0.10 12 1 -0.05 -0.13 0.14 0.09 -0.02 -0.02 -0.18 -0.01 0.10 13 1 0.06 0.02 0.21 -0.01 -0.00 -0.02 0.02 0.01 0.13 14 1 0.10 0.11 -0.04 -0.09 0.09 0.10 0.18 -0.14 -0.16 15 1 -0.02 -0.00 -0.04 0.05 -0.02 0.17 -0.11 0.01 -0.28 16 1 -0.32 -0.10 -0.18 -0.03 -0.10 -0.05 0.14 0.15 0.08 17 1 0.05 0.04 -0.36 0.01 0.03 -0.10 -0.05 -0.05 0.20 4 5 6 A A A Frequencies -- 267.0518 274.9447 429.5841 Red. masses -- 2.4976 2.1032 4.7004 Frc consts -- 0.1049 0.0937 0.5111 IR Inten -- 8.8056 2.2047 20.2024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.01 -0.04 -0.03 -0.08 -0.13 0.02 0.04 2 6 0.07 0.04 -0.00 -0.04 0.02 0.09 -0.15 -0.01 -0.00 3 6 0.09 -0.10 0.03 0.00 0.06 -0.13 -0.10 -0.08 0.00 4 8 0.00 -0.14 -0.01 0.02 -0.04 0.18 0.01 0.02 -0.15 5 6 -0.11 -0.09 -0.04 -0.03 -0.02 -0.03 -0.08 0.06 0.01 6 1 -0.14 -0.18 -0.08 -0.11 -0.14 -0.06 -0.08 0.11 0.04 7 1 -0.20 -0.05 -0.07 0.02 0.09 -0.09 -0.16 -0.04 0.06 8 5 0.01 0.24 0.01 0.10 0.01 -0.02 0.50 -0.01 0.11 9 1 0.03 0.27 0.01 0.30 -0.01 -0.01 0.21 -0.02 0.07 10 1 -0.34 0.38 0.00 -0.01 0.04 -0.07 0.40 0.00 0.09 11 1 0.32 0.39 0.03 0.05 0.05 -0.11 0.38 -0.03 0.08 12 1 0.10 -0.17 0.04 0.08 0.42 -0.21 -0.15 -0.26 0.04 13 1 0.19 -0.11 0.08 -0.07 -0.12 -0.44 -0.14 0.06 0.18 14 1 0.10 0.06 -0.01 -0.27 0.13 0.15 -0.18 -0.01 0.01 15 1 0.11 0.11 -0.02 0.07 -0.04 0.29 -0.10 0.04 0.02 16 1 -0.03 0.08 0.02 -0.13 -0.19 -0.11 -0.10 0.06 0.05 17 1 -0.14 0.11 0.05 -0.01 0.04 -0.22 -0.11 -0.04 0.07 7 8 9 A A A Frequencies -- 589.9767 728.1321 832.6036 Red. masses -- 1.8951 3.2245 1.5222 Frc consts -- 0.3886 1.0072 0.6217 IR Inten -- 1.0045 24.1947 9.0619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.09 0.06 -0.12 0.01 0.07 -0.09 -0.02 -0.07 2 6 0.12 -0.10 0.05 -0.06 -0.07 -0.03 0.03 -0.09 0.01 3 6 0.07 0.07 0.02 0.05 -0.19 -0.09 0.06 -0.02 0.02 4 8 -0.01 0.07 -0.04 0.22 0.04 0.04 0.06 0.07 0.01 5 6 -0.09 0.04 0.01 -0.00 0.20 0.03 -0.07 -0.01 -0.04 6 1 0.02 0.01 -0.09 0.04 0.02 -0.14 -0.24 0.23 0.24 7 1 -0.15 0.12 -0.04 -0.19 0.35 -0.06 0.30 -0.18 0.09 8 5 0.02 0.01 0.00 -0.12 0.01 -0.04 -0.02 0.02 -0.00 9 1 -0.04 0.01 -0.00 0.03 -0.01 -0.02 0.04 -0.01 -0.00 10 1 0.05 0.00 0.02 0.00 -0.02 -0.01 0.11 -0.02 0.03 11 1 0.01 0.00 0.01 -0.10 0.01 -0.04 -0.10 -0.00 -0.03 12 1 0.24 0.22 -0.04 -0.18 -0.37 -0.01 0.12 0.09 -0.01 13 1 -0.12 0.04 -0.16 0.06 -0.01 0.18 -0.14 0.01 -0.06 14 1 0.44 -0.35 -0.06 -0.34 -0.07 0.04 0.00 0.11 0.04 15 1 -0.07 0.05 -0.34 0.26 0.15 0.15 0.08 -0.13 0.12 16 1 -0.32 -0.32 -0.00 -0.33 -0.10 0.02 0.37 0.28 0.03 17 1 -0.04 0.07 -0.25 0.12 -0.10 -0.17 -0.35 -0.11 0.42 10 11 12 A A A Frequencies -- 857.3575 870.5304 896.6422 Red. masses -- 1.9722 4.8561 1.6339 Frc consts -- 0.8542 2.1682 0.7739 IR Inten -- 8.6799 147.7834 1.6924 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.04 -0.06 0.06 0.02 0.03 -0.08 -0.02 2 6 -0.08 -0.05 0.07 -0.13 0.03 0.04 0.02 -0.05 -0.07 3 6 -0.02 -0.04 0.05 -0.13 0.22 0.08 0.05 0.13 0.03 4 8 0.02 -0.10 0.00 0.35 -0.03 -0.08 -0.00 -0.01 -0.01 5 6 0.06 0.18 -0.05 -0.01 -0.25 0.02 -0.09 0.06 0.06 6 1 -0.17 0.21 0.12 -0.05 -0.29 0.01 -0.03 -0.03 -0.05 7 1 0.13 -0.02 0.07 -0.12 -0.20 -0.01 -0.23 0.14 0.01 8 5 -0.01 -0.07 -0.01 -0.10 -0.02 -0.05 0.01 -0.07 -0.02 9 1 -0.03 0.08 0.01 0.12 0.02 -0.01 -0.07 0.09 -0.00 10 1 -0.43 0.06 -0.11 0.07 -0.03 0.03 -0.36 0.06 -0.07 11 1 0.38 0.04 0.11 0.30 0.04 0.11 0.47 0.05 0.15 12 1 0.26 0.13 -0.04 0.00 0.12 0.06 -0.03 0.00 0.06 13 1 -0.16 -0.16 -0.20 -0.25 0.24 0.05 0.17 0.16 0.14 14 1 0.26 -0.18 -0.03 0.04 -0.09 -0.02 -0.23 0.21 0.02 15 1 -0.28 0.02 -0.24 -0.38 -0.06 -0.17 0.04 -0.34 0.25 16 1 0.16 -0.00 -0.03 -0.18 -0.01 -0.00 -0.01 0.14 -0.00 17 1 0.04 0.00 0.02 -0.12 0.22 -0.08 0.11 -0.26 0.07 13 14 15 A A A Frequencies -- 920.0971 931.4777 952.4931 Red. masses -- 2.5131 1.2428 1.3839 Frc consts -- 1.2535 0.6353 0.7397 IR Inten -- 7.5212 15.3706 7.7081 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.19 -0.07 0.01 -0.00 0.02 -0.02 0.02 0.03 2 6 0.12 -0.17 0.03 0.05 -0.01 0.01 0.10 -0.02 0.01 3 6 -0.10 -0.06 0.01 -0.03 0.03 -0.04 -0.08 0.01 -0.05 4 8 0.01 0.00 -0.02 -0.00 0.01 -0.04 -0.01 0.02 0.05 5 6 -0.11 0.01 0.06 -0.01 0.00 -0.03 0.02 -0.02 -0.05 6 1 -0.18 -0.12 -0.00 -0.04 0.12 0.07 -0.05 0.12 0.09 7 1 -0.34 0.07 0.02 0.09 -0.13 0.05 0.22 -0.10 0.01 8 5 0.00 0.03 0.00 -0.02 -0.04 0.10 0.02 -0.04 -0.07 9 1 0.02 -0.03 -0.00 0.65 0.03 0.12 -0.41 0.05 -0.07 10 1 0.16 -0.02 0.04 -0.45 0.02 -0.26 -0.04 0.03 0.08 11 1 -0.16 -0.02 -0.05 -0.14 0.06 -0.16 0.44 -0.01 0.21 12 1 -0.06 0.01 -0.02 -0.18 -0.13 0.01 -0.35 -0.09 0.02 13 1 -0.37 -0.01 -0.08 0.04 0.13 0.14 -0.02 0.11 0.13 14 1 0.01 -0.03 0.07 -0.06 -0.13 0.02 -0.11 -0.19 0.04 15 1 0.06 -0.43 0.21 0.11 0.05 0.02 0.27 0.15 0.06 16 1 -0.09 0.22 -0.10 0.04 -0.14 0.01 0.04 -0.16 0.02 17 1 0.16 0.32 -0.22 -0.07 0.15 -0.04 -0.19 0.31 -0.05 16 17 18 A A A Frequencies -- 986.8287 1052.2853 1073.7951 Red. masses -- 1.4876 1.9453 3.8216 Frc consts -- 0.8535 1.2691 2.5962 IR Inten -- 0.7573 18.9347 83.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 -0.11 0.12 0.01 0.11 0.07 -0.02 2 6 -0.08 -0.02 0.02 -0.05 -0.13 -0.01 -0.13 0.04 0.03 3 6 0.09 0.06 -0.04 0.10 0.04 0.00 0.14 -0.19 -0.04 4 8 0.01 -0.03 0.02 -0.06 0.00 0.00 -0.02 0.27 0.03 5 6 -0.10 0.03 -0.03 0.15 -0.04 -0.01 -0.11 -0.19 0.05 6 1 -0.31 0.12 0.17 0.29 -0.07 -0.13 0.04 -0.10 0.01 7 1 0.06 -0.14 0.08 0.14 0.08 -0.09 0.12 0.06 -0.07 8 5 0.00 0.05 -0.01 0.01 -0.01 0.02 0.01 -0.11 -0.01 9 1 -0.09 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.16 0.02 10 1 0.27 -0.02 0.10 -0.08 0.01 -0.04 -0.51 0.07 -0.10 11 1 -0.16 -0.02 -0.03 -0.05 -0.00 -0.03 0.45 0.06 0.09 12 1 -0.07 -0.16 0.04 0.07 -0.02 0.02 0.10 0.01 -0.05 13 1 0.45 0.07 0.19 0.33 -0.00 0.06 -0.11 -0.09 -0.05 14 1 -0.16 -0.37 -0.00 -0.23 -0.16 0.03 -0.01 -0.20 -0.04 15 1 -0.26 -0.12 -0.10 -0.20 -0.42 0.09 -0.24 0.08 -0.16 16 1 0.16 -0.29 -0.02 -0.25 0.24 0.00 0.03 -0.06 -0.05 17 1 0.08 0.10 -0.10 -0.29 0.37 -0.01 0.15 0.09 -0.11 19 20 21 A A A Frequencies -- 1162.7940 1186.9611 1190.1526 Red. masses -- 1.6714 1.0801 1.0842 Frc consts -- 1.3315 0.8965 0.9048 IR Inten -- 5.9943 8.2320 7.2244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.12 -0.00 0.01 0.00 -0.00 -0.00 -0.00 2 6 0.01 -0.01 0.12 -0.00 -0.01 -0.00 0.01 0.00 0.00 3 6 -0.01 0.04 -0.12 0.01 0.01 -0.00 -0.01 0.00 0.00 4 8 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 5 6 0.03 0.00 0.11 0.00 -0.00 -0.01 0.01 0.01 0.00 6 1 -0.07 -0.37 -0.10 0.01 0.03 0.01 -0.01 -0.01 -0.00 7 1 0.00 0.36 -0.09 -0.03 -0.05 0.01 -0.00 -0.00 0.00 8 5 0.02 -0.00 0.00 0.03 -0.01 -0.08 -0.01 -0.08 0.01 9 1 -0.09 -0.00 -0.01 0.23 0.21 -0.02 -0.08 0.74 0.10 10 1 -0.07 0.03 -0.01 -0.25 0.32 0.62 0.15 -0.03 0.28 11 1 -0.06 -0.03 -0.02 -0.28 -0.39 0.31 -0.01 0.26 -0.51 12 1 0.00 -0.40 -0.05 0.04 -0.03 -0.00 -0.02 0.01 0.00 13 1 -0.04 0.31 0.26 -0.05 0.04 0.01 0.03 -0.02 -0.01 14 1 0.23 -0.16 0.05 -0.01 0.01 -0.00 0.01 0.00 0.00 15 1 -0.08 0.16 -0.16 0.02 0.02 0.00 0.00 -0.01 0.00 16 1 0.25 0.14 -0.06 -0.02 0.01 0.00 0.00 0.00 0.00 17 1 -0.13 -0.14 0.19 0.03 -0.03 -0.01 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 1198.2427 1203.8220 1220.5930 Red. masses -- 1.1801 1.3551 1.2868 Frc consts -- 0.9983 1.1570 1.1296 IR Inten -- 113.4171 8.7942 5.2536 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.02 0.09 -0.02 0.00 -0.03 -0.04 2 6 0.02 0.03 0.02 -0.03 -0.09 -0.01 0.01 0.02 -0.02 3 6 -0.02 -0.03 -0.04 0.04 0.05 0.05 -0.02 -0.03 0.07 4 8 -0.03 0.01 0.01 -0.06 -0.01 -0.02 0.01 0.01 -0.07 5 6 -0.01 0.02 0.01 0.03 -0.03 -0.01 0.00 0.03 0.09 6 1 0.20 0.13 -0.05 -0.18 -0.15 0.04 -0.15 -0.27 -0.03 7 1 -0.05 0.03 0.01 0.11 0.02 -0.04 0.08 0.34 -0.08 8 5 -0.08 -0.00 -0.03 -0.05 0.00 -0.00 -0.01 0.00 -0.01 9 1 0.53 0.01 0.01 0.31 0.00 0.01 0.09 -0.01 -0.01 10 1 0.42 -0.12 0.21 0.27 -0.09 0.08 -0.02 0.03 0.07 11 1 0.43 0.08 0.23 0.23 0.08 0.09 -0.01 -0.05 0.07 12 1 0.03 -0.14 -0.04 0.06 0.08 0.04 -0.28 0.36 0.06 13 1 0.10 -0.05 0.01 -0.06 0.07 0.01 0.30 -0.34 -0.20 14 1 0.14 0.07 -0.00 -0.19 -0.19 0.02 -0.15 -0.18 0.00 15 1 -0.18 -0.18 -0.02 0.39 0.44 0.00 0.07 0.05 0.02 16 1 0.03 0.05 -0.00 -0.02 0.01 -0.02 0.27 -0.18 -0.02 17 1 -0.14 0.13 0.02 0.31 -0.34 -0.02 -0.25 0.21 0.07 25 26 27 A A A Frequencies -- 1248.6023 1274.6146 1333.4940 Red. masses -- 1.1574 1.1975 1.3556 Frc consts -- 1.0631 1.1463 1.4203 IR Inten -- 1.7353 6.6923 0.2260 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.08 -0.03 0.03 0.04 0.09 -0.09 0.01 2 6 0.00 0.02 -0.07 0.04 0.00 0.07 -0.08 -0.08 0.01 3 6 -0.00 -0.00 -0.01 -0.04 -0.01 -0.04 -0.04 0.02 -0.01 4 8 -0.02 -0.01 -0.01 0.01 0.03 -0.02 0.00 0.03 0.00 5 6 0.01 0.01 0.01 0.01 -0.02 -0.04 0.01 0.02 -0.02 6 1 -0.42 -0.26 0.08 -0.28 -0.09 0.09 -0.25 -0.08 0.08 7 1 0.50 0.29 -0.12 0.26 0.03 -0.05 -0.11 -0.07 0.03 8 5 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.05 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 10 1 0.03 -0.01 0.02 -0.03 0.01 0.01 -0.02 0.01 -0.01 11 1 0.03 0.01 0.01 0.02 -0.02 0.03 0.01 -0.00 0.01 12 1 0.32 -0.19 -0.04 -0.37 0.10 0.01 0.22 -0.08 -0.03 13 1 -0.25 0.12 0.02 0.38 -0.18 -0.03 0.32 -0.11 0.00 14 1 -0.02 0.20 -0.04 0.28 0.12 0.03 0.19 0.25 -0.01 15 1 -0.07 -0.20 0.06 -0.16 -0.19 0.01 0.24 0.39 -0.05 16 1 -0.07 -0.17 0.06 -0.28 0.23 0.03 -0.28 0.38 -0.00 17 1 -0.02 0.15 -0.07 0.28 -0.35 -0.01 -0.22 0.36 -0.04 28 29 30 A A A Frequencies -- 1347.6992 1377.3795 1397.5556 Red. masses -- 1.2369 1.3601 1.3394 Frc consts -- 1.3236 1.5203 1.5414 IR Inten -- 1.4642 5.0532 0.6120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.02 -0.05 0.01 -0.01 0.00 0.04 -0.01 2 6 -0.04 -0.09 -0.02 0.07 0.04 -0.02 0.01 -0.03 -0.00 3 6 0.00 0.01 -0.03 -0.09 -0.01 0.00 -0.11 0.03 0.01 4 8 -0.00 0.02 0.00 -0.00 0.07 0.02 0.03 -0.01 0.00 5 6 0.02 -0.02 0.02 0.08 -0.01 -0.01 -0.11 -0.03 0.02 6 1 0.02 -0.04 0.00 -0.30 -0.18 0.10 0.45 0.23 -0.14 7 1 -0.18 -0.05 0.03 -0.41 -0.23 0.08 0.44 0.21 -0.08 8 5 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 -0.00 0.00 9 1 -0.01 -0.00 -0.00 -0.01 -0.02 0.00 -0.06 0.00 0.01 10 1 -0.01 0.00 -0.01 -0.04 0.00 -0.03 -0.05 0.03 -0.02 11 1 0.01 -0.00 0.00 0.04 0.00 0.02 -0.05 -0.02 -0.03 12 1 -0.08 -0.02 -0.01 0.52 -0.21 -0.08 0.42 -0.16 -0.06 13 1 0.17 -0.02 0.02 0.27 -0.18 -0.04 0.37 -0.19 -0.03 14 1 0.35 0.58 -0.04 -0.19 -0.25 0.01 0.00 -0.04 0.00 15 1 0.06 0.00 0.02 -0.02 -0.16 0.05 0.13 0.08 0.03 16 1 0.35 -0.56 0.02 0.11 -0.12 0.00 0.06 -0.03 -0.01 17 1 0.03 0.01 -0.00 0.05 -0.16 0.03 0.12 -0.10 -0.03 31 32 33 A A A Frequencies -- 1493.9242 1503.8947 1518.1271 Red. masses -- 1.0911 1.0869 1.0881 Frc consts -- 1.4347 1.4484 1.4776 IR Inten -- 4.6291 5.8607 1.7162 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.05 0.03 -0.03 -0.00 -0.00 0.00 2 6 -0.06 0.04 -0.03 0.03 -0.02 0.01 0.01 0.00 -0.00 3 6 0.00 0.00 -0.00 0.01 0.02 0.01 -0.03 -0.05 -0.02 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 5 6 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.05 -0.01 6 1 0.00 0.01 0.00 -0.03 0.21 0.18 -0.08 0.34 0.33 7 1 -0.02 0.00 -0.00 -0.10 0.21 -0.14 -0.20 0.36 -0.24 8 5 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 12 1 0.03 0.04 -0.02 -0.06 -0.21 0.05 0.18 0.48 -0.13 13 1 -0.01 0.05 0.05 -0.04 -0.11 -0.19 0.11 0.23 0.44 14 1 0.48 -0.35 -0.18 -0.22 0.14 0.08 -0.03 0.01 0.01 15 1 0.27 -0.15 0.53 -0.11 0.07 -0.23 -0.02 -0.00 -0.03 16 1 -0.26 -0.19 -0.07 -0.44 -0.31 -0.12 0.03 0.02 0.01 17 1 -0.13 -0.07 0.29 -0.19 -0.13 0.49 0.02 0.01 -0.04 34 35 36 A A A Frequencies -- 1531.5097 2437.5864 2501.2179 Red. masses -- 1.1042 1.0400 1.0920 Frc consts -- 1.5260 3.6410 4.0250 IR Inten -- 1.9146 100.6188 202.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.03 -0.05 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.03 0.05 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 6 1 0.07 -0.31 -0.31 -0.00 -0.00 -0.00 -0.00 0.01 0.00 7 1 0.19 -0.33 0.22 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 5 -0.00 0.00 -0.00 -0.01 0.01 -0.05 -0.04 -0.01 0.08 9 1 0.01 -0.00 -0.01 -0.04 -0.11 0.89 0.01 0.05 -0.40 10 1 0.01 -0.00 0.01 0.11 0.28 -0.10 0.22 0.58 -0.18 11 1 0.01 -0.00 0.01 0.12 -0.24 -0.17 0.24 -0.51 -0.31 12 1 0.14 0.39 -0.11 -0.01 0.01 -0.00 0.00 -0.00 -0.00 13 1 0.09 0.17 0.36 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.14 0.11 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.08 0.03 -0.16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.24 -0.18 -0.07 -0.00 0.00 -0.00 0.00 0.00 0.00 17 1 -0.11 -0.06 0.27 -0.00 0.00 0.00 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 2531.1990 3044.5020 3053.5886 Red. masses -- 1.1193 1.0697 1.0646 Frc consts -- 4.2251 5.8416 5.8486 IR Inten -- 201.9580 17.8529 15.9326 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 -0.01 -0.01 0.03 2 6 -0.00 0.00 0.00 0.01 -0.01 0.03 -0.03 0.02 -0.04 3 6 0.00 0.00 -0.00 -0.02 -0.03 -0.06 -0.01 -0.01 -0.02 4 8 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 1 0.00 -0.00 0.00 -0.02 0.02 -0.03 0.02 -0.02 0.03 7 1 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 0.00 0.01 8 5 0.00 -0.10 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.25 0.62 -0.21 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.27 0.54 0.36 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 0.16 0.12 0.86 0.06 0.04 0.30 13 1 -0.00 -0.00 0.00 0.07 0.19 -0.15 0.04 0.13 -0.09 14 1 0.00 0.00 -0.00 -0.08 0.04 -0.37 0.16 -0.07 0.72 15 1 -0.00 0.00 -0.00 -0.04 0.03 0.04 0.24 -0.19 -0.21 16 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.06 0.04 -0.41 17 1 -0.00 0.00 -0.00 0.03 0.02 0.02 0.06 0.05 0.05 40 41 42 A A A Frequencies -- 3057.8941 3079.1712 3098.9459 Red. masses -- 1.0614 1.0587 1.0985 Frc consts -- 5.8474 5.9143 6.2153 IR Inten -- 19.1193 19.1193 10.4515 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.04 0.00 0.00 0.01 -0.04 -0.03 -0.05 2 6 -0.02 0.02 -0.01 0.00 -0.00 -0.01 -0.03 0.02 0.03 3 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 0.01 0.03 -0.06 -0.01 0.01 -0.01 0.02 6 1 -0.04 0.05 -0.07 -0.29 0.33 -0.48 -0.12 0.14 -0.19 7 1 -0.00 0.00 0.01 -0.03 0.35 0.64 0.00 -0.02 -0.02 8 5 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 12 1 0.02 0.02 0.12 -0.01 -0.01 -0.04 -0.01 -0.01 -0.06 13 1 0.02 0.05 -0.04 0.00 0.01 -0.00 -0.01 -0.03 0.02 14 1 0.06 -0.03 0.27 0.01 -0.00 0.02 -0.03 0.02 -0.13 15 1 0.20 -0.15 -0.17 -0.05 0.04 0.04 0.34 -0.26 -0.27 16 1 -0.10 -0.07 0.75 0.02 0.01 -0.12 -0.05 -0.03 0.27 17 1 -0.32 -0.25 -0.24 -0.06 -0.05 -0.04 0.52 0.40 0.36 43 44 45 A A A Frequencies -- 3108.3403 3132.8844 3138.8781 Red. masses -- 1.1043 1.1110 1.1017 Frc consts -- 6.2862 6.4249 6.3955 IR Inten -- 18.2128 12.7988 11.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.04 -0.01 -0.01 -0.03 0.00 0.00 0.01 2 6 -0.03 0.03 0.07 0.00 -0.00 -0.01 -0.00 0.00 0.01 3 6 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.02 -0.06 0.07 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 -0.01 0.00 -0.02 -0.02 0.00 -0.09 0.00 0.00 0.01 6 1 0.08 -0.10 0.13 0.31 -0.35 0.47 -0.04 0.05 -0.06 7 1 -0.01 0.08 0.13 -0.04 0.32 0.56 0.01 -0.06 -0.10 8 5 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 -0.01 -0.01 -0.07 -0.01 -0.01 -0.04 -0.06 -0.05 -0.28 13 1 -0.05 -0.12 0.08 0.06 0.14 -0.10 0.29 0.72 -0.50 14 1 -0.10 0.05 -0.40 0.01 -0.01 0.04 -0.03 0.01 -0.12 15 1 0.47 -0.37 -0.38 -0.03 0.02 0.02 0.05 -0.04 -0.04 16 1 0.05 0.04 -0.30 -0.03 -0.02 0.20 0.01 0.01 -0.06 17 1 -0.26 -0.20 -0.18 0.16 0.12 0.11 -0.05 -0.04 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 Molecular mass: 86.09030 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 280.084218 595.354333 789.807254 X 0.999986 -0.001097 0.005157 Y 0.001086 0.999997 0.002111 Z -0.005159 -0.002105 0.999984 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30924 0.14548 0.10966 Rotational constants (GHZ): 6.44357 3.03137 2.28504 Zero-point vibrational energy 391542.0 (Joules/Mol) 93.58078 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.82 255.89 287.37 384.23 395.58 (Kelvin) 618.08 848.84 1047.62 1197.93 1233.55 1252.50 1290.07 1323.81 1340.19 1370.43 1419.83 1514.00 1544.95 1673.00 1707.77 1712.36 1724.00 1732.03 1756.16 1796.46 1833.89 1918.60 1939.04 1981.74 2010.77 2149.42 2163.77 2184.25 2203.50 3507.14 3598.69 3641.83 4380.36 4393.43 4399.63 4430.24 4458.69 4472.21 4507.52 4516.15 Zero-point correction= 0.149130 (Hartree/Particle) Thermal correction to Energy= 0.156098 Thermal correction to Enthalpy= 0.157043 Thermal correction to Gibbs Free Energy= 0.118264 Sum of electronic and zero-point Energies= -259.027762 Sum of electronic and thermal Energies= -259.020794 Sum of electronic and thermal Enthalpies= -259.019850 Sum of electronic and thermal Free Energies= -259.058628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.953 25.293 81.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 26.379 Vibrational 96.176 19.331 15.965 Vibration 1 0.595 1.979 4.993 Vibration 2 0.628 1.870 2.351 Vibration 3 0.638 1.840 2.136 Vibration 4 0.672 1.734 1.615 Vibration 5 0.677 1.720 1.565 Vibration 6 0.791 1.406 0.860 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.400266D-54 -54.397652 -125.255222 Total V=0 0.157594D+15 14.197540 32.691044 Vib (Bot) 0.981353D-67 -67.008175 -154.292025 Vib (Bot) 1 0.452042D+01 0.655179 1.508605 Vib (Bot) 2 0.113013D+01 0.053128 0.122332 Vib (Bot) 3 0.998425D+00 -0.000685 -0.001576 Vib (Bot) 4 0.724767D+00 -0.139801 -0.321905 Vib (Bot) 5 0.701125D+00 -0.154205 -0.355069 Vib (Bot) 6 0.405730D+00 -0.391763 -0.902068 Vib (Bot) 7 0.255699D+00 -0.592270 -1.363753 Vib (V=0) 0.386382D+02 1.587017 3.654241 Vib (V=0) 1 0.504799D+01 0.703118 1.618990 Vib (V=0) 2 0.173580D+01 0.239499 0.551466 Vib (V=0) 3 0.161663D+01 0.208609 0.480341 Vib (V=0) 4 0.138050D+01 0.140038 0.322449 Vib (V=0) 5 0.136115D+01 0.133905 0.308329 Vib (V=0) 6 0.114391D+01 0.058391 0.134450 Vib (V=0) 7 0.106159D+01 0.025956 0.059767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313968D+08 7.496885 17.262216 Rotational 0.129909D+06 5.113638 11.774587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009073 0.000000227 0.000011244 2 6 0.000004509 -0.000010413 -0.000004788 3 6 0.000007293 -0.000039353 0.000032505 4 8 0.000045456 0.000039051 -0.000016956 5 6 -0.000023495 0.000001138 -0.000055037 6 1 0.000003056 -0.000003947 0.000012761 7 1 0.000003488 -0.000002850 0.000009836 8 5 0.000003095 -0.000011941 -0.000000261 9 1 -0.000007349 0.000059967 0.000027771 10 1 -0.000015785 -0.000006875 -0.000059277 11 1 0.000000393 -0.000048998 0.000037004 12 1 0.000002301 0.000012103 -0.000001824 13 1 -0.000006726 0.000007345 -0.000002269 14 1 0.000001582 0.000005141 -0.000001683 15 1 -0.000005411 0.000001232 0.000004168 16 1 0.000000963 -0.000000629 -0.000000620 17 1 -0.000004298 -0.000001198 0.000007427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059967 RMS 0.000021399 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067274 RMS 0.000013329 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 --- 0.00026 0.00291 0.00377 0.00684 0.02029 Eigenvalues --- 0.02369 0.04026 0.04135 0.04302 0.04441 Eigenvalues --- 0.04913 0.04937 0.05006 0.05092 0.06095 Eigenvalues --- 0.06135 0.06280 0.06342 0.07180 0.07947 Eigenvalues --- 0.08780 0.09139 0.09446 0.10246 0.13945 Eigenvalues --- 0.14259 0.19060 0.20654 0.21231 0.22008 Eigenvalues --- 0.22134 0.22957 0.23452 0.24774 0.27883 Eigenvalues --- 0.28901 0.30128 0.33089 0.33171 0.33376 Eigenvalues --- 0.33759 0.34087 0.34248 0.34773 0.35004 Angle between quadratic step and forces= 69.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043868 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90806 -0.00000 0.00000 -0.00004 -0.00004 2.90803 R2 2.89436 0.00001 0.00000 0.00001 0.00001 2.89437 R3 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 R4 2.05941 0.00000 0.00000 0.00000 0.00000 2.05941 R5 2.86597 0.00001 0.00000 -0.00001 -0.00001 2.86596 R6 2.06373 0.00000 0.00000 0.00001 0.00001 2.06374 R7 2.06002 0.00000 0.00000 0.00001 0.00001 2.06003 R8 2.74970 0.00003 0.00000 0.00022 0.00022 2.74992 R9 2.06585 -0.00001 0.00000 -0.00005 -0.00005 2.06580 R10 2.05429 -0.00000 0.00000 -0.00001 -0.00001 2.05428 R11 2.77172 0.00003 0.00000 0.00021 0.00021 2.77193 R12 3.10031 -0.00002 0.00000 -0.00024 -0.00024 3.10007 R13 2.05697 -0.00001 0.00000 -0.00003 -0.00003 2.05693 R14 2.05726 -0.00000 0.00000 -0.00002 -0.00002 2.05724 R15 2.28845 -0.00007 0.00000 -0.00028 -0.00028 2.28817 R16 2.27395 -0.00006 0.00000 -0.00025 -0.00025 2.27370 R17 2.27385 -0.00006 0.00000 -0.00026 -0.00026 2.27359 A1 1.81513 0.00001 0.00000 0.00003 0.00003 1.81517 A2 1.92284 -0.00000 0.00000 0.00005 0.00005 1.92290 A3 1.96690 -0.00000 0.00000 -0.00009 -0.00009 1.96681 A4 1.92431 -0.00000 0.00000 -0.00004 -0.00004 1.92428 A5 1.95237 0.00000 0.00000 0.00003 0.00003 1.95240 A6 1.88237 0.00000 0.00000 0.00001 0.00001 1.88238 A7 1.78633 0.00001 0.00000 0.00010 0.00010 1.78643 A8 1.93667 -0.00001 0.00000 -0.00009 -0.00009 1.93659 A9 1.96824 -0.00000 0.00000 0.00002 0.00002 1.96826 A10 1.92425 -0.00000 0.00000 -0.00005 -0.00005 1.92420 A11 1.95781 -0.00000 0.00000 0.00006 0.00006 1.95786 A12 1.88978 0.00000 0.00000 -0.00003 -0.00003 1.88975 A13 1.80397 -0.00000 0.00000 0.00002 0.00002 1.80399 A14 1.96855 0.00001 0.00000 0.00012 0.00012 1.96867 A15 2.01615 -0.00000 0.00000 -0.00010 -0.00010 2.01605 A16 1.89055 -0.00000 0.00000 -0.00011 -0.00011 1.89044 A17 1.85951 0.00000 0.00000 -0.00004 -0.00004 1.85947 A18 1.91474 0.00000 0.00000 0.00010 0.00010 1.91484 A19 1.91350 -0.00000 0.00000 -0.00003 -0.00003 1.91347 A20 2.03706 -0.00002 0.00000 -0.00047 -0.00047 2.03660 A21 2.03203 0.00002 0.00000 0.00001 0.00001 2.03204 A22 1.84269 -0.00001 0.00000 0.00000 0.00000 1.84269 A23 1.98357 0.00000 0.00000 0.00005 0.00005 1.98362 A24 1.98687 0.00001 0.00000 0.00003 0.00003 1.98691 A25 1.87811 0.00000 0.00000 -0.00014 -0.00014 1.87797 A26 1.84895 -0.00001 0.00000 -0.00011 -0.00011 1.84884 A27 1.91397 0.00000 0.00000 0.00014 0.00014 1.91410 A28 1.81741 0.00000 0.00000 0.00003 0.00003 1.81745 A29 1.80575 0.00001 0.00000 0.00008 0.00008 1.80583 A30 1.80594 0.00002 0.00000 0.00022 0.00022 1.80617 A31 1.99827 -0.00001 0.00000 -0.00011 -0.00011 1.99816 A32 1.99616 -0.00001 0.00000 -0.00005 -0.00005 1.99612 A33 2.00511 -0.00001 0.00000 -0.00010 -0.00010 2.00500 D1 -0.57712 0.00000 0.00000 0.00001 0.00001 -0.57711 D2 1.47544 0.00000 0.00000 -0.00003 -0.00003 1.47540 D3 -2.68418 -0.00000 0.00000 -0.00013 -0.00013 -2.68430 D4 1.48489 0.00000 0.00000 0.00001 0.00001 1.48490 D5 -2.74574 -0.00000 0.00000 -0.00004 -0.00004 -2.74577 D6 -0.62217 -0.00000 0.00000 -0.00013 -0.00013 -0.62229 D7 -2.69507 -0.00000 0.00000 0.00000 0.00000 -2.69507 D8 -0.64252 -0.00000 0.00000 -0.00004 -0.00004 -0.64256 D9 1.48106 -0.00001 0.00000 -0.00013 -0.00013 1.48092 D10 0.26820 -0.00001 0.00000 0.00009 0.00009 0.26829 D11 2.32254 -0.00001 0.00000 -0.00005 -0.00005 2.32249 D12 -1.75245 0.00000 0.00000 0.00021 0.00021 -1.75224 D13 -1.79280 -0.00000 0.00000 0.00003 0.00003 -1.79277 D14 0.26154 -0.00001 0.00000 -0.00011 -0.00011 0.26143 D15 2.46973 0.00000 0.00000 0.00015 0.00015 2.46988 D16 2.39581 -0.00001 0.00000 0.00002 0.00002 2.39583 D17 -1.83303 -0.00001 0.00000 -0.00012 -0.00012 -1.83315 D18 0.37516 0.00000 0.00000 0.00014 0.00014 0.37531 D19 0.67570 -0.00000 0.00000 -0.00016 -0.00016 0.67554 D20 -1.36210 0.00000 0.00000 -0.00009 -0.00009 -1.36219 D21 2.69946 -0.00000 0.00000 -0.00025 -0.00025 2.69921 D22 -1.38569 -0.00000 0.00000 -0.00009 -0.00009 -1.38577 D23 2.85969 0.00000 0.00000 -0.00002 -0.00002 2.85967 D24 0.63807 -0.00000 0.00000 -0.00018 -0.00018 0.63789 D25 2.78996 -0.00000 0.00000 -0.00005 -0.00005 2.78991 D26 0.75216 0.00000 0.00000 0.00002 0.00002 0.75218 D27 -1.46947 -0.00000 0.00000 -0.00014 -0.00014 -1.46960 D28 -0.53179 0.00000 0.00000 0.00026 0.00026 -0.53153 D29 -2.89004 -0.00000 0.00000 0.00076 0.00076 -2.88929 D30 1.56032 0.00001 0.00000 0.00036 0.00036 1.56067 D31 -0.79793 -0.00000 0.00000 0.00085 0.00085 -0.79708 D32 -2.66404 0.00001 0.00000 0.00038 0.00038 -2.66365 D33 1.26090 0.00000 0.00000 0.00088 0.00088 1.26178 D34 0.16179 0.00000 0.00000 -0.00022 -0.00022 0.16157 D35 -1.96219 0.00000 0.00000 -0.00020 -0.00020 -1.96240 D36 2.27473 0.00000 0.00000 -0.00024 -0.00023 2.27450 D37 2.52254 -0.00001 0.00000 -0.00095 -0.00095 2.52160 D38 0.39856 -0.00001 0.00000 -0.00093 -0.00093 0.39763 D39 -1.64770 -0.00001 0.00000 -0.00096 -0.00096 -1.64867 D40 1.17139 -0.00000 0.00000 -0.00009 -0.00009 1.17130 D41 -0.92283 0.00000 0.00000 -0.00002 -0.00002 -0.92285 D42 -3.01984 -0.00000 0.00000 -0.00003 -0.00003 -3.01987 D43 -1.13390 0.00000 0.00000 0.00048 0.00047 -1.13342 D44 3.05507 0.00000 0.00000 0.00055 0.00055 3.05562 D45 0.95806 0.00000 0.00000 0.00053 0.00053 0.95859 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001441 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-6.122047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5389 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5316 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5166 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0901 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4551 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0932 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0871 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4667 -DE/DX = 0.0 ! ! R12 R(4,8) 1.6406 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0885 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0887 -DE/DX = 0.0 ! ! R15 R(8,9) 1.211 -DE/DX = -0.0001 ! ! R16 R(8,10) 1.2033 -DE/DX = -0.0001 ! ! R17 R(8,11) 1.2033 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 103.9995 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.1709 -DE/DX = 0.0 ! ! A3 A(2,1,17) 112.6951 -DE/DX = 0.0 ! ! A4 A(5,1,16) 110.255 -DE/DX = 0.0 ! ! A5 A(5,1,17) 111.8627 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.8518 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.3491 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.9631 -DE/DX = 0.0 ! ! A9 A(1,2,15) 112.7718 -DE/DX = 0.0 ! ! A10 A(3,2,14) 110.2517 -DE/DX = 0.0 ! ! A11 A(3,2,15) 112.1741 -DE/DX = 0.0 ! ! A12 A(14,2,15) 108.2765 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.3597 -DE/DX = 0.0 ! ! A14 A(2,3,12) 112.7897 -DE/DX = 0.0 ! ! A15 A(2,3,13) 115.5169 -DE/DX = 0.0 ! ! A16 A(4,3,12) 108.3206 -DE/DX = 0.0 ! ! A17 A(4,3,13) 106.5421 -DE/DX = 0.0 ! ! A18 A(12,3,13) 109.7066 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.6352 -DE/DX = 0.0 ! ! A20 A(3,4,8) 116.7152 -DE/DX = 0.0 ! ! A21 A(5,4,8) 116.4268 -DE/DX = 0.0 ! ! A22 A(1,5,4) 105.5781 -DE/DX = 0.0 ! ! A23 A(1,5,6) 113.6503 -DE/DX = 0.0 ! ! A24 A(1,5,7) 113.8395 -DE/DX = 0.0 ! ! A25 A(4,5,6) 107.6079 -DE/DX = 0.0 ! ! A26 A(4,5,7) 105.9371 -DE/DX = 0.0 ! ! A27 A(6,5,7) 109.6622 -DE/DX = 0.0 ! ! A28 A(4,8,9) 104.1301 -DE/DX = 0.0 ! ! A29 A(4,8,10) 103.4621 -DE/DX = 0.0 ! ! A30 A(4,8,11) 103.473 -DE/DX = 0.0 ! ! A31 A(9,8,10) 114.4922 -DE/DX = 0.0 ! ! A32 A(9,8,11) 114.3718 -DE/DX = 0.0 ! ! A33 A(10,8,11) 114.8841 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -33.0665 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) 84.5362 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) -153.7921 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 85.0781 -DE/DX = 0.0 ! ! D5 D(16,1,2,14) -157.3192 -DE/DX = 0.0 ! ! D6 D(16,1,2,15) -35.6475 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -154.4162 -DE/DX = 0.0 ! ! D8 D(17,1,2,14) -36.8135 -DE/DX = 0.0 ! ! D9 D(17,1,2,15) 84.8582 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 15.3666 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 133.0719 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) -100.4081 -DE/DX = 0.0 ! ! D13 D(16,1,5,4) -102.72 -DE/DX = 0.0 ! ! D14 D(16,1,5,6) 14.9854 -DE/DX = 0.0 ! ! D15 D(16,1,5,7) 141.5053 -DE/DX = 0.0 ! ! D16 D(17,1,5,4) 137.27 -DE/DX = 0.0 ! ! D17 D(17,1,5,6) -105.0246 -DE/DX = 0.0 ! ! D18 D(17,1,5,7) 21.4953 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 38.7148 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -78.0428 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 154.6676 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) -79.3942 -DE/DX = 0.0 ! ! D23 D(14,2,3,12) 163.8483 -DE/DX = 0.0 ! ! D24 D(14,2,3,13) 36.5587 -DE/DX = 0.0 ! ! D25 D(15,2,3,4) 159.853 -DE/DX = 0.0 ! ! D26 D(15,2,3,12) 43.0954 -DE/DX = 0.0 ! ! D27 D(15,2,3,13) -84.1942 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -30.4694 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -165.5873 -DE/DX = 0.0 ! ! D30 D(12,3,4,5) 89.3996 -DE/DX = 0.0 ! ! D31 D(12,3,4,8) -45.7183 -DE/DX = 0.0 ! ! D32 D(13,3,4,5) -152.6381 -DE/DX = 0.0 ! ! D33 D(13,3,4,8) 72.2441 -DE/DX = 0.0 ! ! D34 D(3,4,5,1) 9.27 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -112.4254 -DE/DX = 0.0 ! ! D36 D(3,4,5,7) 130.3325 -DE/DX = 0.0 ! ! D37 D(8,4,5,1) 144.5311 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) 22.8357 -DE/DX = 0.0 ! ! D39 D(8,4,5,7) -94.4064 -DE/DX = 0.0 ! ! D40 D(3,4,8,9) 67.1156 -DE/DX = 0.0 ! ! D41 D(3,4,8,10) -52.8741 -DE/DX = 0.0 ! ! D42 D(3,4,8,11) -173.0242 -DE/DX = 0.0 ! ! D43 D(5,4,8,9) -64.9676 -DE/DX = 0.0 ! ! D44 D(5,4,8,10) 175.0427 -DE/DX = 0.0 ! ! D45 D(5,4,8,11) 54.8926 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.222536D+01 0.565630D+01 0.188674D+02 x -0.217436D+01 -0.552666D+01 -0.184350D+02 y -0.456919D+00 -0.116137D+01 -0.387392D+01 z 0.125024D+00 0.317778D+00 0.105999D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.684166D+02 0.101383D+02 0.112804D+02 aniso 0.129441D+02 0.191812D+01 0.213420D+01 xx 0.742846D+02 0.110078D+02 0.122479D+02 yx 0.336528D+01 0.498683D+00 0.554860D+00 yy 0.622338D+02 0.922209D+01 0.102610D+02 zx 0.541617D+00 0.802593D-01 0.893005D-01 zy -0.280218D+01 -0.415240D+00 -0.462017D+00 zz 0.687313D+02 0.101849D+02 0.113323D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01383247 0.10164544 0.09280328 6 2.87867519 0.59495468 0.17118506 6 3.65994848 0.10213749 -2.54184854 8 1.58548059 1.16176484 -4.00288697 6 -0.77139576 0.95551139 -2.55892486 1 -1.98291597 -0.39059652 -3.53428509 1 -1.63074408 2.82398555 -2.61037712 5 1.44288511 0.37074758 -6.99719912 1 0.96390890 -1.86673568 -6.96175076 1 3.51725259 0.87849996 -7.77824069 1 -0.23181406 1.67605082 -7.81080513 1 3.80115435 -1.91161478 -2.98070787 1 5.36438347 1.06725744 -3.16115975 1 3.27681033 2.55373986 0.68464591 1 3.86333672 -0.63396834 1.49929696 1 -0.36830931 -1.91016880 0.33746570 1 -1.00852645 1.12157923 1.56102903 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.222536D+01 0.565630D+01 0.188674D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.222536D+01 0.565630D+01 0.188674D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.684166D+02 0.101383D+02 0.112804D+02 aniso 0.129441D+02 0.191812D+01 0.213420D+01 xx 0.695672D+02 0.103088D+02 0.114701D+02 yx -0.109375D+01 -0.162077D+00 -0.180335D+00 yy 0.605680D+02 0.897526D+01 0.998632D+01 zx -0.138731D+00 -0.205578D-01 -0.228737D-01 zy -0.861612D+00 -0.127678D+00 -0.142061D+00 zz 0.751144D+02 0.111308D+02 0.123847D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H11B1O1\ESSELMAN\23-M ay-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C4H11OB BH3/THF\\0,1\C,-0.0574973175,0.0401677601,0.02 09551427\C,-0.001926118,-0.0056810402,1.558147692\C,1.4901092159,-0.03 98107384,1.827899871\O,2.0335370628,0.8657997081,0.8269940472\C,1.1878 177979,0.8410234327,-0.3711067223\H,1.7658224437,0.3848785756,-1.17277 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MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 24 minutes 42.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 33.5 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 08:38:22 2025.