Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509742/Gau-1879.inp" -scrdir="/scratch/webmo-13362/509742/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1880. 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 25-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------ C3H9B propylborane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 B 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 3 A7 4 D6 0 H 2 B9 3 A8 4 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.54 B2 1.54 B3 1.56342 B4 1.12 B5 1.12 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 109.47122 A2 109.8173 A3 119.83349 A4 120.16649 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 D1 -179.68193 D2 -74.0853 D3 105.86657 D4 -60. D5 60. D6 -59.68193 D7 60.31807 D8 180. D9 -60. D10 60. 8 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,11) 1.09 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,9) 1.09 estimate D2E/DX2 ! ! R7 R(2,10) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.5634 estimate D2E/DX2 ! ! R9 R(3,7) 1.09 estimate D2E/DX2 ! ! R10 R(3,8) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.12 estimate D2E/DX2 ! ! R12 R(4,6) 1.12 estimate D2E/DX2 ! ! A1 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A5 A(11,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.8173 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.0388 estimate D2E/DX2 ! ! A17 A(4,3,8) 109.5566 estimate D2E/DX2 ! ! A18 A(7,3,8) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 119.8335 estimate D2E/DX2 ! ! A20 A(3,4,6) 120.1665 estimate D2E/DX2 ! ! A21 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(11,1,2,9) 60.0 estimate D2E/DX2 ! ! D3 D(11,1,2,10) -60.0 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(12,1,2,9) 180.0 estimate D2E/DX2 ! ! D6 D(12,1,2,10) 60.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(13,1,2,9) -60.0 estimate D2E/DX2 ! ! D9 D(13,1,2,10) -180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.6819 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,8) 60.0 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -59.6819 estimate D2E/DX2 ! ! D14 D(9,2,3,7) 60.0 estimate D2E/DX2 ! ! D15 D(9,2,3,8) 180.0 estimate D2E/DX2 ! ! D16 D(10,2,3,4) 60.3181 estimate D2E/DX2 ! ! D17 D(10,2,3,7) 180.0 estimate D2E/DX2 ! ! D18 D(10,2,3,8) -60.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -74.0853 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 105.8666 estimate D2E/DX2 ! ! D21 D(7,3,4,5) 165.9692 estimate D2E/DX2 ! ! D22 D(7,3,4,6) -14.0789 estimate D2E/DX2 ! ! D23 D(8,3,4,5) 46.181 estimate D2E/DX2 ! ! D24 D(8,3,4,6) -133.8671 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= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 5 0 1.461377 -0.008165 3.616699 5 1 0 1.196610 0.922742 4.180358 6 1 0 1.731233 -0.942017 4.173024 7 1 0 1.965757 -0.889981 1.690000 8 1 0 1.965757 0.889981 1.690000 9 1 0 -0.513831 -0.889981 1.903333 10 1 0 -0.513831 0.889981 1.903333 11 1 0 -1.027662 0.000000 -0.363333 12 1 0 0.513831 0.889981 -0.363333 13 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 B 3.900795 2.539363 1.563415 0.000000 5 H 4.445078 3.042173 2.332568 1.120000 0.000000 6 H 4.615051 3.288979 2.336343 1.120000 1.939897 7 H 2.740870 2.163046 1.090000 2.178111 3.174812 8 H 2.740870 2.163046 1.090000 2.184773 2.606634 9 H 2.163046 1.090000 2.163046 2.759469 3.375858 10 H 2.163046 1.090000 2.163046 2.764730 2.848074 11 H 1.090000 2.163046 3.462461 4.694256 5.142370 12 H 1.090000 2.163046 2.740870 4.188695 4.594822 13 H 1.090000 2.163046 2.740870 4.185224 4.939360 6 7 8 9 10 6 H 0.000000 7 H 2.494618 0.000000 8 H 3.094613 1.779963 0.000000 9 H 3.192886 2.488748 3.059760 0.000000 10 H 3.680765 3.059760 2.488748 1.779963 0.000000 11 H 5.392350 3.737486 3.737486 2.488748 2.488748 12 H 5.041510 3.080996 2.514809 3.059760 2.488748 13 H 4.697161 2.514809 3.080996 2.488748 3.059760 11 12 13 11 H 0.000000 12 H 1.779963 0.000000 13 H 1.779963 1.779963 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.819488 0.114994 0.003525 2 6 0 -0.430751 -0.548199 -0.052916 3 6 0 0.659641 0.533778 0.056488 4 5 0 2.073574 -0.130216 -0.008103 5 1 0 2.462662 -0.699446 0.874500 6 1 0 2.696678 -0.038451 -0.934235 7 1 0 0.558631 1.236357 -0.770724 8 1 0 0.549486 1.066417 1.001084 9 1 0 -0.320596 -1.080838 -0.997512 10 1 0 -0.329741 -1.250778 0.774296 11 1 0 -2.591259 -0.650821 -0.073910 12 1 0 -1.929643 0.647633 0.948121 13 1 0 -1.920498 0.817573 -0.823687 --------------------------------------------------------------------- Rotational constants (GHZ): 23.6619376 3.9057718 3.6697460 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.7891881820 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.14D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.561633611 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0085 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18720 -10.17219 -10.15457 -6.73290 -0.78199 Alpha occ. eigenvalues -- -0.67844 -0.58665 -0.49013 -0.46744 -0.41471 Alpha occ. eigenvalues -- -0.39668 -0.38205 -0.34556 -0.33987 -0.31807 Alpha occ. eigenvalues -- -0.29354 Alpha virt. eigenvalues -- -0.03809 0.09738 0.14050 0.14623 0.15569 Alpha virt. eigenvalues -- 0.17760 0.18266 0.19393 0.21042 0.23791 Alpha virt. eigenvalues -- 0.24987 0.25455 0.28073 0.41757 0.42015 Alpha virt. eigenvalues -- 0.47126 0.50004 0.55433 0.56084 0.56804 Alpha virt. eigenvalues -- 0.66752 0.67503 0.69146 0.75301 0.82306 Alpha virt. eigenvalues -- 0.85193 0.87880 0.90183 0.92618 0.93492 Alpha virt. eigenvalues -- 0.95502 0.95937 0.98303 0.99515 1.09880 Alpha virt. eigenvalues -- 1.12624 1.27124 1.33099 1.41694 1.50643 Alpha virt. eigenvalues -- 1.54076 1.56297 1.66985 1.81900 1.84955 Alpha virt. eigenvalues -- 1.87469 1.96042 1.98659 2.00089 2.12805 Alpha virt. eigenvalues -- 2.20577 2.26618 2.32706 2.34896 2.41681 Alpha virt. eigenvalues -- 2.48852 2.59001 2.73143 3.51109 4.15950 Alpha virt. eigenvalues -- 4.31748 4.49072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063113 0.381079 -0.052766 0.004186 0.000070 -0.000063 2 C 0.381079 4.944330 0.373727 -0.011909 -0.002278 0.000987 3 C -0.052766 0.373727 4.987184 0.436477 -0.030996 -0.029740 4 B 0.004186 -0.011909 0.436477 3.729295 0.412266 0.413169 5 H 0.000070 -0.002278 -0.030996 0.412266 0.667834 -0.033785 6 H -0.000063 0.000987 -0.029740 0.413169 -0.033785 0.661974 7 H -0.005224 -0.036806 0.374484 -0.036043 0.003956 -0.006769 8 H -0.007082 -0.029095 0.366060 -0.030043 -0.004737 0.003489 9 H -0.040309 0.382092 -0.042089 -0.004146 -0.000304 0.000586 10 H -0.038645 0.380471 -0.042209 -0.003426 0.002382 -0.000095 11 H 0.368013 -0.032678 0.005431 -0.000283 0.000004 0.000003 12 H 0.380527 -0.036412 -0.004567 0.000035 0.000002 -0.000003 13 H 0.379668 -0.035504 -0.004661 0.000069 -0.000002 0.000007 7 8 9 10 11 12 1 C -0.005224 -0.007082 -0.040309 -0.038645 0.368013 0.380527 2 C -0.036806 -0.029095 0.382092 0.380471 -0.032678 -0.036412 3 C 0.374484 0.366060 -0.042089 -0.042209 0.005431 -0.004567 4 B -0.036043 -0.030043 -0.004146 -0.003426 -0.000283 0.000035 5 H 0.003956 -0.004737 -0.000304 0.002382 0.000004 0.000002 6 H -0.006769 0.003489 0.000586 -0.000095 0.000003 -0.000003 7 H 0.608583 -0.037112 -0.005250 0.006027 0.000095 -0.000418 8 H -0.037112 0.597110 0.005934 -0.005424 0.000146 0.005412 9 H -0.005250 0.005934 0.600611 -0.036553 -0.001895 0.005192 10 H 0.006027 -0.005424 -0.036553 0.594674 -0.002113 -0.004316 11 H 0.000095 0.000146 -0.001895 -0.002113 0.581149 -0.029357 12 H -0.000418 0.005412 0.005192 -0.004316 -0.029357 0.569396 13 H 0.005350 -0.000462 -0.004331 0.005158 -0.029370 -0.030287 13 1 C 0.379668 2 C -0.035504 3 C -0.004661 4 B 0.000069 5 H -0.000002 6 H 0.000007 7 H 0.005350 8 H -0.000462 9 H -0.004331 10 H 0.005158 11 H -0.029370 12 H -0.030287 13 H 0.568749 Mulliken charges: 1 1 C -0.432568 2 C -0.278003 3 C -0.336335 4 B 0.090353 5 H -0.014412 6 H -0.009761 7 H 0.129127 8 H 0.135803 9 H 0.140462 10 H 0.144066 11 H 0.140856 12 H 0.144795 13 H 0.145617 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001299 2 C 0.006524 3 C -0.071406 4 B 0.066181 Electronic spatial extent (au): = 387.9892 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5863 Y= 0.0931 Z= 0.0376 Tot= 0.5949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3662 YY= -27.2973 ZZ= -27.5867 XY= 1.1308 XZ= 0.2804 YZ= 0.5531 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9495 YY= 1.1194 ZZ= 0.8300 XY= 1.1308 XZ= 0.2804 YZ= 0.5531 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.5255 YYY= 0.2813 ZZZ= 0.2518 XYY= -2.3260 XXY= 2.9305 XXZ= 1.1744 XZZ= -4.4346 YZZ= 0.8607 YYZ= -0.2385 XYZ= 1.2066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.8822 YYYY= -83.5373 ZZZZ= -59.2481 XXXY= 15.5001 XXXZ= 4.6661 YYYX= 2.4266 YYYZ= 0.2166 ZZZX= 0.1988 ZZZY= 0.9583 XXYY= -83.8508 XXZZ= -85.2929 YYZZ= -22.1294 XXYZ= 2.7842 YYXZ= -0.1544 ZZXY= 0.5333 N-N= 1.157891881820D+02 E-N=-5.647219367093D+02 KE= 1.433414400949D+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 -0.006580931 -0.000658025 0.012399303 2 6 0.010277250 0.001888334 -0.012920059 3 6 0.002009896 -0.005537645 0.015717004 4 5 0.002960022 0.001847660 -0.041941890 5 1 -0.011847867 0.036572069 0.023832997 6 1 0.008926341 -0.036708202 0.024375504 7 1 0.002689086 -0.001486829 -0.007428385 8 1 0.002254655 0.004303061 -0.005117019 9 1 -0.005512747 -0.001536534 0.002445613 10 1 -0.005101583 0.001256194 0.002964777 11 1 -0.002455243 -0.000055270 -0.005921878 12 1 0.001217221 0.001784374 -0.004073163 13 1 0.001163901 -0.001669187 -0.004332805 ------------------------------------------------------------------- Cartesian Forces: Max 0.041941890 RMS 0.013271008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045192310 RMS 0.009045680 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00456 0.00456 0.03840 Eigenvalues --- 0.04381 0.04896 0.05434 0.05720 0.05720 Eigenvalues --- 0.07655 0.08806 0.11701 0.12447 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21992 0.26541 0.28519 0.28519 0.31564 Eigenvalues --- 0.31564 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-1.57864633D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04845642 RMS(Int)= 0.00122698 Iteration 2 RMS(Cart)= 0.00133100 RMS(Int)= 0.00034430 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00034430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00193 0.00000 0.00641 0.00641 2.91658 R2 2.05980 0.00429 0.00000 0.01179 0.01179 2.07159 R3 2.05980 0.00339 0.00000 0.00931 0.00931 2.06911 R4 2.05980 0.00336 0.00000 0.00922 0.00922 2.06902 R5 2.91018 0.00974 0.00000 0.03236 0.03236 2.94254 R6 2.05980 0.00467 0.00000 0.01283 0.01283 2.07263 R7 2.05980 0.00442 0.00000 0.01214 0.01214 2.07194 R8 2.95443 0.00626 0.00000 0.02225 0.02225 2.97668 R9 2.05980 0.00496 0.00000 0.01362 0.01362 2.07343 R10 2.05980 0.00628 0.00000 0.01726 0.01726 2.07706 R11 2.11649 0.04519 0.00000 0.13636 0.13636 2.25285 R12 2.11649 0.04487 0.00000 0.13537 0.13537 2.25187 A1 1.91063 0.00571 0.00000 0.03402 0.03366 1.94429 A2 1.91063 0.00271 0.00000 0.01455 0.01435 1.92498 A3 1.91063 0.00321 0.00000 0.01761 0.01738 1.92802 A4 1.91063 -0.00401 0.00000 -0.02151 -0.02182 1.88881 A5 1.91063 -0.00419 0.00000 -0.02210 -0.02248 1.88816 A6 1.91063 -0.00343 0.00000 -0.02256 -0.02263 1.88801 A7 1.91063 0.00958 0.00000 0.05119 0.05077 1.96140 A8 1.91063 -0.00306 0.00000 -0.01218 -0.01270 1.89794 A9 1.91063 -0.00235 0.00000 -0.00549 -0.00605 1.90458 A10 1.91063 -0.00151 0.00000 0.00267 0.00259 1.91322 A11 1.91063 -0.00198 0.00000 0.00039 0.00012 1.91075 A12 1.91063 -0.00068 0.00000 -0.03658 -0.03679 1.87385 A13 1.91667 -0.00027 0.00000 0.00421 0.00416 1.92083 A14 1.91063 -0.00166 0.00000 -0.01041 -0.01094 1.89969 A15 1.91063 -0.00181 0.00000 -0.02494 -0.02511 1.88553 A16 1.90309 0.00398 0.00000 0.04493 0.04486 1.94794 A17 1.91212 0.00125 0.00000 0.00946 0.00945 1.92157 A18 1.91063 -0.00147 0.00000 -0.02311 -0.02381 1.88683 A19 2.09149 0.00008 0.00000 0.00041 -0.00076 2.09073 A20 2.09730 0.00250 0.00000 0.01421 0.01304 2.11034 A21 2.09440 -0.00258 0.00000 -0.01468 -0.01585 2.07854 D1 3.14159 0.00006 0.00000 -0.00083 -0.00087 3.14072 D2 1.04720 -0.00208 0.00000 -0.02799 -0.02786 1.01934 D3 -1.04720 0.00206 0.00000 0.02764 0.02760 -1.01960 D4 -1.04720 0.00031 0.00000 0.00257 0.00257 -1.04463 D5 3.14159 -0.00183 0.00000 -0.02460 -0.02442 3.11717 D6 1.04720 0.00231 0.00000 0.03103 0.03104 1.07824 D7 1.04720 -0.00027 0.00000 -0.00537 -0.00552 1.04168 D8 -1.04720 -0.00241 0.00000 -0.03254 -0.03251 -1.07970 D9 -3.14159 0.00173 0.00000 0.02309 0.02296 -3.11864 D10 -3.13604 -0.00092 0.00000 -0.01354 -0.01351 3.13363 D11 -1.04720 0.00276 0.00000 0.03774 0.03750 -1.00970 D12 1.04720 -0.00116 0.00000 -0.01221 -0.01207 1.03512 D13 -1.04165 0.00027 0.00000 0.00454 0.00473 -1.03692 D14 1.04720 0.00396 0.00000 0.05581 0.05574 1.10294 D15 3.14159 0.00003 0.00000 0.00586 0.00616 -3.13543 D16 1.05275 -0.00270 0.00000 -0.03840 -0.03847 1.01428 D17 3.14159 0.00099 0.00000 0.01288 0.01255 -3.12905 D18 -1.04720 -0.00294 0.00000 -0.03707 -0.03703 -1.08423 D19 -1.29303 0.00148 0.00000 0.05517 0.05533 -1.23771 D20 1.84772 -0.00037 0.00000 -0.03553 -0.03532 1.81240 D21 2.89671 0.00123 0.00000 0.03774 0.03761 2.93432 D22 -0.24572 -0.00062 0.00000 -0.05296 -0.05303 -0.29876 D23 0.80601 -0.00014 0.00000 0.03298 0.03286 0.83887 D24 -2.33642 -0.00199 0.00000 -0.05772 -0.05778 -2.39420 Item Value Threshold Converged? Maximum Force 0.045192 0.000450 NO RMS Force 0.009046 0.000300 NO Maximum Displacement 0.164038 0.001800 NO RMS Displacement 0.048094 0.001200 NO Predicted change in Energy=-8.494238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026512 0.001644 -0.015510 2 6 0 0.029723 -0.002909 1.526848 3 6 0 1.490196 -0.010079 2.066851 4 5 0 1.483755 -0.002701 3.642011 5 1 0 1.149543 0.980027 4.228344 6 1 0 1.719274 -0.994077 4.259830 7 1 0 2.010818 -0.890167 1.669025 8 1 0 1.997808 0.887782 1.687019 9 1 0 -0.503889 -0.887024 1.896366 10 1 0 -0.496700 0.880083 1.908102 11 1 0 -1.061063 0.005775 -0.378034 12 1 0 0.478505 0.888867 -0.411310 13 1 0 0.473540 -0.884659 -0.419461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543390 0.000000 3 C 2.576192 1.557124 0.000000 4 B 3.957067 2.566734 1.575190 0.000000 5 H 4.511168 3.085165 2.401751 1.192157 0.000000 6 H 4.724167 3.362467 2.414516 1.191636 2.054915 7 H 2.789928 2.175358 1.097210 2.226672 3.284744 8 H 2.789573 2.166182 1.099135 2.208892 2.680746 9 H 2.161687 1.096788 2.185056 2.789270 3.414358 10 H 2.166337 1.096426 2.182967 2.776319 2.846688 11 H 1.096237 2.195100 3.533643 4.757828 5.201410 12 H 1.094927 2.180167 2.823633 4.270226 4.688816 13 H 1.094879 2.182333 2.824929 4.277141 5.053328 6 7 8 9 10 6 H 0.000000 7 H 2.609227 0.000000 8 H 3.199739 1.778088 0.000000 9 H 3.246517 2.524964 3.074451 0.000000 10 H 3.735457 3.078732 2.504298 1.767161 0.000000 11 H 5.499069 3.798633 3.794611 2.506079 2.511840 12 H 5.186958 3.136995 2.590612 3.073151 2.516104 13 H 4.843510 2.593266 3.146776 2.513648 3.077861 11 12 13 11 H 0.000000 12 H 1.775170 0.000000 13 H 1.774709 1.773551 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.849490 0.093332 0.004928 2 6 0 -0.435542 -0.521825 -0.061299 3 6 0 0.684807 0.552866 0.059089 4 5 0 2.101040 -0.133886 -0.003206 5 1 0 2.478815 -0.796473 0.913039 6 1 0 2.765309 -0.078610 -0.990975 7 1 0 0.557193 1.289364 -0.744125 8 1 0 0.557963 1.070394 1.020428 9 1 0 -0.329348 -1.059710 -1.011218 10 1 0 -0.325391 -1.256685 0.744926 11 1 0 -2.625089 -0.676471 -0.082168 12 1 0 -1.991788 0.616626 0.956127 13 1 0 -1.991515 0.814763 -0.806322 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3541489 3.7783209 3.5580191 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.2969326500 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.43D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999969 -0.007805 0.000243 -0.000224 Ang= -0.90 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.569689970 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0106 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 0.000540070 -0.000024279 0.006543537 2 6 0.002265501 0.000537018 -0.005447669 3 6 0.000244533 -0.001504728 0.005267530 4 5 -0.003861004 -0.001276099 -0.008481396 5 1 0.000320420 0.002699105 0.002493317 6 1 0.001559208 -0.001606075 0.003209908 7 1 0.000459221 0.000846509 -0.001901488 8 1 0.000266300 0.000386362 -0.001434733 9 1 -0.001346092 0.000325997 0.001106745 10 1 -0.001148962 -0.000409060 0.001064360 11 1 0.000057645 -0.000020620 0.000196979 12 1 0.000317666 0.000336709 -0.001361423 13 1 0.000325494 -0.000290841 -0.001255666 ------------------------------------------------------------------- Cartesian Forces: Max 0.008481396 RMS 0.002491679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004166473 RMS 0.001218589 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.06D-03 DEPred=-8.49D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 5.0454D-01 8.2878D-01 Trust test= 9.48D-01 RLast= 2.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00456 0.00502 0.03485 Eigenvalues --- 0.04295 0.04777 0.05428 0.05486 0.05554 Eigenvalues --- 0.08205 0.08688 0.12118 0.12491 0.15655 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.21829 Eigenvalues --- 0.22166 0.26442 0.27747 0.28589 0.31564 Eigenvalues --- 0.31785 0.34721 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34881 RFO step: Lambda=-1.10956076D-03 EMin= 2.36824209D-03 Quartic linear search produced a step of 0.08253. Iteration 1 RMS(Cart)= 0.03425008 RMS(Int)= 0.00359788 Iteration 2 RMS(Cart)= 0.00280784 RMS(Int)= 0.00240211 Iteration 3 RMS(Cart)= 0.00001018 RMS(Int)= 0.00240210 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00240210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91658 -0.00417 0.00053 -0.01560 -0.01507 2.90151 R2 2.07159 -0.00012 0.00097 -0.00004 0.00093 2.07252 R3 2.06911 0.00091 0.00077 0.00309 0.00386 2.07297 R4 2.06902 0.00085 0.00076 0.00289 0.00365 2.07267 R5 2.94254 -0.00124 0.00267 -0.00376 -0.00109 2.94145 R6 2.07263 0.00076 0.00106 0.00274 0.00380 2.07643 R7 2.07194 0.00059 0.00100 0.00218 0.00319 2.07513 R8 2.97668 -0.00277 0.00184 -0.01063 -0.00879 2.96789 R9 2.07343 0.00023 0.00112 0.00110 0.00222 2.07565 R10 2.07706 0.00093 0.00142 0.00339 0.00481 2.08188 R11 2.25285 0.00336 0.01125 0.01540 0.02665 2.27951 R12 2.25187 0.00331 0.01117 0.01519 0.02637 2.27823 A1 1.94429 -0.00077 0.00278 -0.00502 -0.00226 1.94203 A2 1.92498 0.00143 0.00118 0.01064 0.01177 1.93676 A3 1.92802 0.00127 0.00143 0.00942 0.01080 1.93881 A4 1.88881 -0.00043 -0.00180 -0.00425 -0.00607 1.88274 A5 1.88816 -0.00038 -0.00185 -0.00433 -0.00620 1.88195 A6 1.88801 -0.00121 -0.00187 -0.00710 -0.00905 1.87895 A7 1.96140 -0.00077 0.00419 0.00154 0.00565 1.96705 A8 1.89794 0.00048 -0.00105 0.00467 0.00355 1.90148 A9 1.90458 0.00056 -0.00050 0.00538 0.00481 1.90939 A10 1.91322 0.00038 0.00021 0.00360 0.00378 1.91700 A11 1.91075 0.00028 0.00001 0.00240 0.00235 1.91310 A12 1.87385 -0.00095 -0.00304 -0.01858 -0.02161 1.85224 A13 1.92083 -0.00182 0.00034 -0.00674 -0.00641 1.91442 A14 1.89969 0.00016 -0.00090 0.00049 -0.00052 1.89918 A15 1.88553 -0.00019 -0.00207 -0.01095 -0.01306 1.87247 A16 1.94794 0.00171 0.00370 0.02258 0.02624 1.97418 A17 1.92157 0.00098 0.00078 0.00595 0.00664 1.92821 A18 1.88683 -0.00088 -0.00196 -0.01250 -0.01467 1.87215 A19 2.09073 0.00018 -0.00006 0.00820 -0.00225 2.08848 A20 2.11034 0.00194 0.00108 0.02049 0.01118 2.12152 A21 2.07854 -0.00199 -0.00131 -0.00689 -0.01874 2.05980 D1 3.14072 -0.00000 -0.00007 -0.00312 -0.00320 3.13752 D2 1.01934 -0.00032 -0.00230 -0.01190 -0.01420 1.00514 D3 -1.01960 0.00024 0.00228 0.00470 0.00699 -1.01261 D4 -1.04463 -0.00009 0.00021 -0.00464 -0.00446 -1.04909 D5 3.11717 -0.00040 -0.00202 -0.01342 -0.01546 3.10172 D6 1.07824 0.00015 0.00256 0.00318 0.00573 1.08397 D7 1.04168 0.00014 -0.00046 -0.00067 -0.00111 1.04056 D8 -1.07970 -0.00018 -0.00268 -0.00945 -0.01211 -1.09182 D9 -3.11864 0.00038 0.00189 0.00715 0.00907 -3.10957 D10 3.13363 -0.00032 -0.00112 -0.00240 -0.00349 3.13014 D11 -1.00970 0.00074 0.00309 0.02164 0.02469 -0.98501 D12 1.03512 -0.00033 -0.00100 0.00104 0.00006 1.03518 D13 -1.03692 0.00004 0.00039 0.00705 0.00750 -1.02943 D14 1.10294 0.00110 0.00460 0.03110 0.03567 1.13861 D15 -3.13543 0.00004 0.00051 0.01050 0.01104 -3.12439 D16 1.01428 -0.00072 -0.00317 -0.01194 -0.01510 0.99918 D17 -3.12905 0.00034 0.00104 0.01210 0.01307 -3.11598 D18 -1.08423 -0.00072 -0.00306 -0.00850 -0.01156 -1.09578 D19 -1.23771 -0.00054 0.00457 -0.13403 -0.12889 -1.36660 D20 1.81240 0.00108 -0.00291 0.14454 0.14115 1.95356 D21 2.93432 -0.00063 0.00310 -0.14504 -0.14141 2.79291 D22 -0.29876 0.00099 -0.00438 0.13353 0.12864 -0.17012 D23 0.83887 -0.00129 0.00271 -0.14802 -0.14484 0.69403 D24 -2.39420 0.00032 -0.00477 0.13055 0.12520 -2.26900 Item Value Threshold Converged? Maximum Force 0.004166 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.122559 0.001800 NO RMS Displacement 0.033693 0.001200 NO Predicted change in Energy=-7.274377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019512 0.005258 -0.019462 2 6 0 0.019861 -0.009238 1.515379 3 6 0 1.470691 -0.025049 2.079014 4 5 0 1.428470 -0.022346 3.648981 5 1 0 1.211704 1.007463 4.238535 6 1 0 1.784130 -0.978567 4.291314 7 1 0 2.002723 -0.891501 1.663501 8 1 0 1.976832 0.879390 1.705499 9 1 0 -0.530654 -0.888284 1.878102 10 1 0 -0.516356 0.867465 1.902306 11 1 0 -1.051395 0.012070 -0.390932 12 1 0 0.487210 0.893361 -0.416766 13 1 0 0.481294 -0.877461 -0.435390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535414 0.000000 3 C 2.573951 1.556548 0.000000 4 B 3.943968 2.556679 1.570537 0.000000 5 H 4.544320 3.141616 2.407631 1.206262 0.000000 6 H 4.775334 3.429002 2.429344 1.205588 2.067552 7 H 2.779564 2.175332 1.098384 2.242171 3.295843 8 H 2.779386 2.157670 1.101682 2.211550 2.649169 9 H 2.158803 1.098797 2.188817 2.779213 3.493038 10 H 2.164127 1.098112 2.185443 2.761337 2.909254 11 H 1.096732 2.186794 3.530288 4.740445 5.248276 12 H 1.096971 2.183182 2.835423 4.272562 4.712721 13 H 1.096812 2.184544 2.833327 4.279071 5.092349 6 7 8 9 10 6 H 0.000000 7 H 2.638326 0.000000 8 H 3.189918 1.771578 0.000000 9 H 3.345140 2.542452 3.072775 0.000000 10 H 3.795711 3.081680 2.500972 1.755974 0.000000 11 H 5.562822 3.790089 3.783838 2.496063 2.505376 12 H 5.229926 3.132095 2.592908 3.078429 2.527036 13 H 4.904012 2.592352 3.147470 2.525154 3.083001 11 12 13 11 H 0.000000 12 H 1.773316 0.000000 13 H 1.772676 1.770930 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.846647 0.096625 0.009964 2 6 0 -0.442069 -0.518566 -0.068780 3 6 0 0.687522 0.545050 0.056060 4 5 0 2.088851 -0.160355 -0.016516 5 1 0 2.520662 -0.731465 0.954278 6 1 0 2.829508 0.002784 -0.953670 7 1 0 0.546400 1.304941 -0.724388 8 1 0 0.558547 1.046940 1.028261 9 1 0 -0.342022 -1.058777 -1.020367 10 1 0 -0.328665 -1.271317 0.722646 11 1 0 -2.623430 -0.671812 -0.084546 12 1 0 -1.996745 0.611147 0.967085 13 1 0 -2.001350 0.830678 -0.790179 --------------------------------------------------------------------- Rotational constants (GHZ): 23.4942470 3.7773929 3.5595161 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.2859225792 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.40D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 -0.004859 -0.000034 -0.000029 Ang= -0.56 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.568534620 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0107 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 -0.000229549 0.000069726 0.000889700 2 6 -0.000119705 -0.000182750 -0.002450010 3 6 -0.005828509 -0.001558619 0.000665625 4 5 0.019083912 0.005084589 0.000200777 5 1 -0.005702585 -0.004277614 -0.000883307 6 1 -0.006835651 0.000899673 -0.000719202 7 1 -0.000589383 0.000121238 0.000558896 8 1 -0.000097106 -0.000182536 0.001520785 9 1 0.000040638 -0.000047322 -0.000098478 10 1 0.000197392 0.000062857 -0.000022813 11 1 0.000173564 0.000017135 0.000048100 12 1 -0.000051071 -0.000147931 0.000115186 13 1 -0.000041947 0.000141555 0.000174740 ------------------------------------------------------------------- Cartesian Forces: Max 0.019083912 RMS 0.003709629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004758133 RMS 0.001610887 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.16D-03 DEPred=-7.27D-04 R=-1.59D+00 Trust test=-1.59D+00 RLast= 3.43D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00457 0.03304 0.03407 Eigenvalues --- 0.03855 0.04563 0.05397 0.05432 0.05469 Eigenvalues --- 0.08283 0.08334 0.12187 0.12421 0.13870 Eigenvalues --- 0.16000 0.16000 0.16057 0.16094 0.21988 Eigenvalues --- 0.22120 0.24515 0.27316 0.28634 0.31564 Eigenvalues --- 0.32108 0.34670 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34822 0.34873 RFO step: Lambda=-4.62474693D-04 EMin= 2.36613937D-03 Quartic linear search produced a step of -0.74196. Iteration 1 RMS(Cart)= 0.03294966 RMS(Int)= 0.00228350 Iteration 2 RMS(Cart)= 0.00237785 RMS(Int)= 0.00011728 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00011715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90151 -0.00122 0.01118 -0.02036 -0.00918 2.89234 R2 2.07252 -0.00018 -0.00069 -0.00044 -0.00113 2.07139 R3 2.07297 -0.00019 -0.00287 0.00344 0.00058 2.07355 R4 2.07267 -0.00020 -0.00271 0.00319 0.00048 2.07315 R5 2.94145 0.00052 0.00081 -0.00486 -0.00406 2.93739 R6 2.07643 -0.00002 -0.00282 0.00306 0.00024 2.07667 R7 2.07513 -0.00005 -0.00236 0.00237 0.00000 2.07514 R8 2.96789 -0.00157 0.00652 -0.01507 -0.00855 2.95934 R9 2.07565 -0.00059 -0.00165 0.00060 -0.00105 2.07460 R10 2.08188 -0.00071 -0.00357 0.00324 -0.00033 2.08155 R11 2.27951 -0.00306 -0.01978 0.01329 -0.00648 2.27302 R12 2.27823 -0.00311 -0.01956 0.01302 -0.00655 2.27169 A1 1.94203 0.00007 0.00168 -0.00699 -0.00531 1.93672 A2 1.93676 -0.00006 -0.00873 0.01252 0.00381 1.94057 A3 1.93881 -0.00015 -0.00801 0.01078 0.00279 1.94160 A4 1.88274 0.00002 0.00450 -0.00459 -0.00008 1.88266 A5 1.88195 0.00006 0.00460 -0.00463 -0.00003 1.88192 A6 1.87895 0.00007 0.00672 -0.00801 -0.00124 1.87771 A7 1.96705 0.00025 -0.00419 0.00049 -0.00366 1.96339 A8 1.90148 -0.00011 -0.00263 0.00591 0.00330 1.90478 A9 1.90939 -0.00005 -0.00357 0.00629 0.00274 1.91214 A10 1.91700 -0.00002 -0.00280 0.00428 0.00151 1.91851 A11 1.91310 -0.00019 -0.00175 0.00210 0.00039 1.91349 A12 1.85224 0.00011 0.01604 -0.02031 -0.00429 1.84795 A13 1.91442 0.00292 0.00476 -0.00508 -0.00031 1.91410 A14 1.89918 -0.00091 0.00038 0.00055 0.00097 1.90015 A15 1.87247 -0.00020 0.00969 -0.01200 -0.00230 1.87016 A16 1.97418 -0.00081 -0.01947 0.02484 0.00539 1.97958 A17 1.92821 -0.00176 -0.00493 0.00304 -0.00182 1.92640 A18 1.87215 0.00074 0.01089 -0.01334 -0.00234 1.86981 A19 2.08848 0.00081 0.00167 0.00381 0.00499 2.09347 A20 2.12152 0.00170 -0.00829 0.01993 0.01114 2.13266 A21 2.05980 -0.00124 0.01391 -0.01765 -0.00425 2.05555 D1 3.13752 0.00006 0.00237 -0.00272 -0.00035 3.13717 D2 1.00514 -0.00001 0.01053 -0.01271 -0.00216 1.00298 D3 -1.01261 -0.00005 -0.00518 0.00481 -0.00038 -1.01299 D4 -1.04909 0.00009 0.00331 -0.00478 -0.00146 -1.05055 D5 3.10172 0.00002 0.01147 -0.01476 -0.00327 3.09845 D6 1.08397 -0.00002 -0.00425 0.00276 -0.00149 1.08248 D7 1.04056 0.00004 0.00083 0.00056 0.00138 1.04194 D8 -1.09182 -0.00003 0.00899 -0.00942 -0.00043 -1.09225 D9 -3.10957 -0.00008 -0.00673 0.00810 0.00134 -3.10822 D10 3.13014 -0.00033 0.00259 -0.00608 -0.00351 3.12663 D11 -0.98501 -0.00004 -0.01832 0.02196 0.00367 -0.98134 D12 1.03518 0.00026 -0.00004 0.00025 0.00021 1.03539 D13 -1.02943 -0.00031 -0.00556 0.00487 -0.00071 -1.03014 D14 1.13861 -0.00002 -0.02646 0.03292 0.00647 1.14508 D15 -3.12439 0.00028 -0.00819 0.01121 0.00301 -3.12138 D16 0.99918 -0.00029 0.01121 -0.01599 -0.00480 0.99437 D17 -3.11598 -0.00000 -0.00970 0.01205 0.00238 -3.11360 D18 -1.09578 0.00029 0.00858 -0.00966 -0.00108 -1.09687 D19 -1.36660 0.00428 0.09563 0.03517 0.13077 -1.23583 D20 1.95356 -0.00402 -0.10473 -0.00328 -0.10803 1.84553 D21 2.79291 0.00390 0.10492 0.02114 0.12603 2.91895 D22 -0.17012 -0.00440 -0.09544 -0.01731 -0.11276 -0.28288 D23 0.69403 0.00476 0.10747 0.01916 0.12666 0.82069 D24 -2.26900 -0.00354 -0.09289 -0.01928 -0.11213 -2.38113 Item Value Threshold Converged? Maximum Force 0.004758 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.143246 0.001800 NO RMS Displacement 0.033389 0.001200 NO Predicted change in Energy=-3.794486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019594 0.004002 -0.005514 2 6 0 0.035736 -0.005367 1.524016 3 6 0 1.492375 -0.021876 2.066320 4 5 0 1.472074 -0.008697 3.632146 5 1 0 1.135902 0.985431 4.219938 6 1 0 1.725612 -0.986276 4.284189 7 1 0 2.018691 -0.887826 1.644000 8 1 0 1.992469 0.881043 1.681667 9 1 0 -0.513375 -0.880298 1.899001 10 1 0 -0.494159 0.872754 1.916405 11 1 0 -1.056654 0.011050 -0.360431 12 1 0 0.482449 0.889569 -0.415077 13 1 0 0.473473 -0.880949 -0.426580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530559 0.000000 3 C 2.564998 1.554402 0.000000 4 B 3.931641 2.550939 1.566013 0.000000 5 H 4.489189 3.075718 2.404124 1.202831 0.000000 6 H 4.735816 3.381778 2.429694 1.202124 2.059008 7 H 2.769632 2.173763 1.097830 2.241513 3.305127 8 H 2.768425 2.153923 1.101506 2.206086 2.680938 9 H 2.157077 1.098926 2.188131 2.775876 3.404087 10 H 2.161878 1.098114 2.183840 2.754413 2.824192 11 H 1.096134 2.178239 3.519624 4.726047 5.170735 12 H 1.097277 2.181868 2.829843 4.262188 4.681833 13 H 1.097065 2.182449 2.826786 4.269811 5.050972 6 7 8 9 10 6 H 0.000000 7 H 2.658230 0.000000 8 H 3.214221 1.769465 0.000000 9 H 3.273136 2.544886 3.070637 0.000000 10 H 3.740291 3.080303 2.497697 1.753244 0.000000 11 H 5.505285 3.779348 3.771499 2.488912 2.498583 12 H 5.210312 3.123935 2.583905 3.078806 2.527817 13 H 4.875479 2.583612 3.139533 2.526301 3.082429 11 12 13 11 H 0.000000 12 H 1.773026 0.000000 13 H 1.772379 1.770578 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.837945 0.089619 0.006582 2 6 0 -0.434412 -0.516642 -0.065200 3 6 0 0.683760 0.556324 0.055644 4 5 0 2.087208 -0.135919 -0.003769 5 1 0 2.464795 -0.807998 0.919562 6 1 0 2.792102 -0.072274 -0.975457 7 1 0 0.536560 1.312236 -0.726763 8 1 0 0.545983 1.061365 1.024802 9 1 0 -0.326729 -1.064749 -1.011573 10 1 0 -0.315844 -1.264356 0.730237 11 1 0 -2.605875 -0.687111 -0.085524 12 1 0 -1.997218 0.609176 0.959845 13 1 0 -1.998228 0.817499 -0.798434 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3355123 3.8140177 3.5861690 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.5528775122 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.32D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002949 0.000406 -0.000672 Ang= -0.35 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001831 0.000443 -0.000621 Ang= 0.23 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.570009356 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0106 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 -0.000460085 -0.000063479 -0.001309868 2 6 -0.000773489 -0.000153462 0.001069359 3 6 0.001191707 0.000790630 -0.000089419 4 5 -0.000406212 -0.000658978 0.001401043 5 1 0.000492886 -0.001093172 -0.000792255 6 1 -0.000104307 0.001379479 -0.000656550 7 1 -0.000253211 -0.000108990 0.000365041 8 1 0.000048204 -0.000081313 0.000355429 9 1 0.000275467 -0.000197579 -0.000315075 10 1 0.000391123 0.000203423 -0.000201361 11 1 -0.000127964 0.000005955 -0.000523817 12 1 -0.000134810 -0.000223566 0.000389281 13 1 -0.000139311 0.000201051 0.000308189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401043 RMS 0.000603020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001499759 RMS 0.000422642 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.19D-04 DEPred=-3.79D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 4.2426D-01 3.3757D-01 Trust test= 8.42D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00455 0.03411 0.03515 Eigenvalues --- 0.04075 0.04585 0.05420 0.05427 0.05504 Eigenvalues --- 0.08273 0.08412 0.12133 0.12372 0.13778 Eigenvalues --- 0.16000 0.16015 0.16037 0.16284 0.21843 Eigenvalues --- 0.22359 0.25411 0.27922 0.28952 0.30666 Eigenvalues --- 0.31568 0.34669 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.34915 RFO step: Lambda=-2.60699175D-05 EMin= 2.36599496D-03 Quartic linear search produced a step of -0.16009. Iteration 1 RMS(Cart)= 0.00416155 RMS(Int)= 0.00001417 Iteration 2 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89234 0.00117 0.00388 0.00078 0.00466 2.89700 R2 2.07139 0.00029 0.00003 0.00064 0.00067 2.07206 R3 2.07355 -0.00039 -0.00071 -0.00044 -0.00115 2.07241 R4 2.07315 -0.00034 -0.00066 -0.00037 -0.00103 2.07212 R5 2.93739 0.00111 0.00082 0.00261 0.00344 2.94083 R6 2.07667 -0.00009 -0.00065 0.00021 -0.00044 2.07623 R7 2.07514 -0.00010 -0.00051 0.00010 -0.00041 2.07473 R8 2.95934 -0.00005 0.00278 -0.00191 0.00087 2.96021 R9 2.07460 -0.00018 -0.00019 -0.00029 -0.00048 2.07412 R10 2.08155 -0.00017 -0.00072 0.00004 -0.00068 2.08087 R11 2.27302 -0.00143 -0.00323 -0.00158 -0.00481 2.26821 R12 2.27169 -0.00150 -0.00317 -0.00180 -0.00497 2.26672 A1 1.93672 0.00079 0.00121 0.00380 0.00501 1.94173 A2 1.94057 -0.00046 -0.00250 -0.00107 -0.00355 1.93702 A3 1.94160 -0.00033 -0.00218 -0.00054 -0.00271 1.93889 A4 1.88266 -0.00012 0.00099 -0.00073 0.00025 1.88291 A5 1.88192 -0.00016 0.00100 -0.00077 0.00022 1.88215 A6 1.87771 0.00027 0.00165 -0.00082 0.00084 1.87855 A7 1.96339 0.00077 -0.00032 0.00251 0.00220 1.96559 A8 1.90478 -0.00037 -0.00110 -0.00112 -0.00221 1.90257 A9 1.91214 -0.00023 -0.00121 -0.00032 -0.00153 1.91061 A10 1.91851 -0.00020 -0.00085 -0.00011 -0.00094 1.91756 A11 1.91349 -0.00036 -0.00044 -0.00158 -0.00201 1.91148 A12 1.84795 0.00037 0.00415 0.00050 0.00464 1.85259 A13 1.91410 -0.00001 0.00108 -0.00087 0.00021 1.91431 A14 1.90015 -0.00002 -0.00007 -0.00049 -0.00055 1.89960 A15 1.87016 0.00024 0.00246 0.00090 0.00337 1.87353 A16 1.97958 -0.00017 -0.00506 0.00073 -0.00433 1.97525 A17 1.92640 -0.00015 -0.00077 -0.00053 -0.00129 1.92511 A18 1.86981 0.00014 0.00272 0.00031 0.00306 1.87287 A19 2.09347 -0.00030 -0.00044 -0.00103 -0.00145 2.09202 A20 2.13266 0.00036 -0.00357 0.00425 0.00069 2.13335 A21 2.05555 -0.00005 0.00368 -0.00255 0.00114 2.05669 D1 3.13717 0.00005 0.00057 0.00111 0.00168 3.13885 D2 1.00298 0.00005 0.00262 0.00035 0.00298 1.00595 D3 -1.01299 -0.00005 -0.00106 0.00056 -0.00050 -1.01349 D4 -1.05055 0.00013 0.00095 0.00202 0.00297 -1.04758 D5 3.09845 0.00013 0.00300 0.00126 0.00427 3.10272 D6 1.08248 0.00002 -0.00068 0.00148 0.00080 1.08328 D7 1.04194 -0.00006 -0.00004 -0.00010 -0.00015 1.04179 D8 -1.09225 -0.00006 0.00201 -0.00086 0.00115 -1.09110 D9 -3.10822 -0.00016 -0.00167 -0.00065 -0.00232 -3.11054 D10 3.12663 0.00009 0.00112 0.00244 0.00356 3.13019 D11 -0.98134 -0.00014 -0.00454 0.00244 -0.00209 -0.98343 D12 1.03539 0.00013 -0.00004 0.00304 0.00300 1.03839 D13 -1.03014 -0.00001 -0.00109 0.00264 0.00155 -1.02859 D14 1.14508 -0.00023 -0.00675 0.00265 -0.00410 1.14098 D15 -3.12138 0.00004 -0.00225 0.00324 0.00099 -3.12038 D16 0.99437 0.00011 0.00319 0.00227 0.00545 0.99983 D17 -3.11360 -0.00011 -0.00247 0.00227 -0.00019 -3.11379 D18 -1.09687 0.00016 0.00202 0.00287 0.00489 -1.09197 D19 -1.23583 -0.00019 -0.00030 0.00096 0.00065 -1.23518 D20 1.84553 0.00005 -0.00530 0.01424 0.00893 1.85446 D21 2.91895 -0.00005 0.00246 0.00173 0.00419 2.92314 D22 -0.28288 0.00019 -0.00254 0.01501 0.01246 -0.27041 D23 0.82069 0.00000 0.00291 0.00121 0.00413 0.82482 D24 -2.38113 0.00024 -0.00209 0.01449 0.01240 -2.36873 Item Value Threshold Converged? Maximum Force 0.001500 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.015422 0.001800 NO RMS Displacement 0.004160 0.001200 NO Predicted change in Energy=-2.508143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022707 0.003325 -0.008271 2 6 0 0.034874 -0.004172 1.523653 3 6 0 1.492789 -0.020247 2.067755 4 5 0 1.471514 -0.010341 3.634052 5 1 0 1.133720 0.980696 4.220931 6 1 0 1.733773 -0.984044 4.283598 7 1 0 2.018038 -0.887971 1.648419 8 1 0 1.995343 0.882435 1.686792 9 1 0 -0.513101 -0.879760 1.898086 10 1 0 -0.492675 0.876001 1.913994 11 1 0 -1.058806 0.011817 -0.367037 12 1 0 0.482074 0.887472 -0.415904 13 1 0 0.470162 -0.882649 -0.425986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533024 0.000000 3 C 2.570441 1.556221 0.000000 4 B 3.936928 2.552990 1.566473 0.000000 5 H 4.492074 3.074530 2.401455 1.200285 0.000000 6 H 4.741335 3.385809 2.428362 1.199495 2.055285 7 H 2.775548 2.174766 1.097576 2.238674 3.300265 8 H 2.778237 2.157806 1.101148 2.205282 2.678415 9 H 2.157434 1.098694 2.188868 2.776358 3.401312 10 H 2.162762 1.097897 2.183797 2.757215 2.824549 11 H 1.096489 2.184285 3.527021 4.734102 5.176422 12 H 1.096670 2.181032 2.830911 4.264646 4.683329 13 H 1.096519 2.182267 2.829884 4.271714 5.050366 6 7 8 9 10 6 H 0.000000 7 H 2.652207 0.000000 8 H 3.208670 1.770967 0.000000 9 H 3.278717 2.543435 3.072827 0.000000 10 H 3.745912 3.079903 2.498379 1.755951 0.000000 11 H 5.515310 3.786641 3.782065 2.494691 2.504081 12 H 5.211012 3.126150 2.590625 3.077016 2.525608 13 H 4.877210 2.588263 3.147305 2.523514 3.081463 11 12 13 11 H 0.000000 12 H 1.772984 0.000000 13 H 1.772368 1.770190 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.841417 0.089905 0.005653 2 6 0 -0.435174 -0.516482 -0.064629 3 6 0 0.685889 0.555933 0.057700 4 5 0 2.088899 -0.137887 -0.005671 5 1 0 2.464502 -0.811733 0.913861 6 1 0 2.795354 -0.065438 -0.972346 7 1 0 0.541467 1.310620 -0.726050 8 1 0 0.552820 1.060843 1.027178 9 1 0 -0.327836 -1.062483 -1.011989 10 1 0 -0.317984 -1.262255 0.732533 11 1 0 -2.612935 -0.683881 -0.085455 12 1 0 -1.997431 0.610506 0.958186 13 1 0 -1.998239 0.817118 -0.799905 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3587556 3.8043781 3.5777874 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.4829119487 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.35D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000505 -0.000010 0.000331 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -144.570036586 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0106 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 0.000072430 -0.000009341 0.000019468 2 6 -0.000304930 0.000083138 -0.000015395 3 6 0.000070107 -0.000023450 -0.000004762 4 5 0.000029435 -0.000190963 0.000094040 5 1 0.000005693 -0.000207744 -0.000132451 6 1 -0.000029221 0.000355377 -0.000049003 7 1 -0.000037739 0.000003970 -0.000024910 8 1 0.000009036 0.000002237 0.000080718 9 1 0.000081963 -0.000024414 -0.000002455 10 1 0.000086845 0.000012442 0.000005634 11 1 0.000024237 -0.000003884 0.000034309 12 1 -0.000001815 0.000015803 -0.000003876 13 1 -0.000006041 -0.000013169 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355377 RMS 0.000097896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321237 RMS 0.000073807 Search for a local minimum. Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.72D-05 DEPred=-2.51D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.6773D-01 8.4105D-02 Trust test= 1.09D+00 RLast= 2.80D-02 DXMaxT set to 3.38D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00236 0.00237 0.00411 0.03413 0.03540 Eigenvalues --- 0.04192 0.04554 0.05399 0.05466 0.05511 Eigenvalues --- 0.08284 0.08426 0.12062 0.12331 0.13555 Eigenvalues --- 0.15640 0.16000 0.16040 0.16647 0.22006 Eigenvalues --- 0.22950 0.25292 0.27482 0.28561 0.30777 Eigenvalues --- 0.31578 0.34670 0.34810 0.34813 0.34813 Eigenvalues --- 0.34814 0.34821 0.35264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.79170155D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65183 -0.65183 Iteration 1 RMS(Cart)= 0.00394134 RMS(Int)= 0.00001821 Iteration 2 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89700 -0.00005 0.00304 -0.00306 -0.00002 2.89697 R2 2.07206 -0.00003 0.00044 -0.00047 -0.00003 2.07203 R3 2.07241 0.00001 -0.00075 0.00073 -0.00002 2.07238 R4 2.07212 0.00001 -0.00067 0.00064 -0.00003 2.07209 R5 2.94083 0.00003 0.00224 -0.00177 0.00047 2.94130 R6 2.07623 -0.00002 -0.00029 0.00023 -0.00006 2.07617 R7 2.07473 -0.00003 -0.00027 0.00018 -0.00009 2.07464 R8 2.96021 -0.00009 0.00057 -0.00109 -0.00052 2.95968 R9 2.07412 -0.00001 -0.00031 0.00024 -0.00007 2.07405 R10 2.08087 -0.00002 -0.00044 0.00037 -0.00008 2.08079 R11 2.26821 -0.00024 -0.00314 0.00209 -0.00105 2.26716 R12 2.26672 -0.00032 -0.00324 0.00187 -0.00137 2.26535 A1 1.94173 -0.00004 0.00327 -0.00312 0.00015 1.94188 A2 1.93702 0.00001 -0.00232 0.00225 -0.00007 1.93694 A3 1.93889 0.00001 -0.00177 0.00173 -0.00004 1.93885 A4 1.88291 0.00001 0.00016 -0.00021 -0.00004 1.88287 A5 1.88215 0.00001 0.00014 -0.00024 -0.00010 1.88205 A6 1.87855 0.00001 0.00055 -0.00044 0.00010 1.87865 A7 1.96559 -0.00007 0.00143 -0.00165 -0.00022 1.96537 A8 1.90257 0.00004 -0.00144 0.00154 0.00010 1.90266 A9 1.91061 0.00005 -0.00099 0.00141 0.00042 1.91103 A10 1.91756 -0.00002 -0.00062 0.00012 -0.00050 1.91707 A11 1.91148 -0.00002 -0.00131 0.00069 -0.00062 1.91086 A12 1.85259 0.00002 0.00302 -0.00213 0.00089 1.85348 A13 1.91431 -0.00006 0.00014 -0.00056 -0.00043 1.91389 A14 1.89960 0.00002 -0.00036 0.00077 0.00041 1.90001 A15 1.87353 0.00003 0.00220 -0.00230 -0.00011 1.87343 A16 1.97525 0.00006 -0.00283 0.00369 0.00087 1.97611 A17 1.92511 -0.00005 -0.00084 -0.00025 -0.00110 1.92401 A18 1.87287 0.00001 0.00199 -0.00166 0.00034 1.87321 A19 2.09202 -0.00014 -0.00094 -0.00015 -0.00111 2.09091 A20 2.13335 0.00024 0.00045 0.00163 0.00207 2.13543 A21 2.05669 -0.00010 0.00074 -0.00165 -0.00091 2.05578 D1 3.13885 -0.00000 0.00109 -0.00104 0.00005 3.13890 D2 1.00595 0.00004 0.00194 -0.00117 0.00077 1.00672 D3 -1.01349 -0.00004 -0.00032 -0.00026 -0.00059 -1.01407 D4 -1.04758 -0.00001 0.00194 -0.00188 0.00005 -1.04752 D5 3.10272 0.00003 0.00278 -0.00201 0.00077 3.10348 D6 1.08328 -0.00005 0.00052 -0.00111 -0.00059 1.08269 D7 1.04179 0.00001 -0.00010 0.00020 0.00010 1.04189 D8 -1.09110 0.00005 0.00075 0.00006 0.00082 -1.09029 D9 -3.11054 -0.00003 -0.00151 0.00097 -0.00054 -3.11108 D10 3.13019 -0.00003 0.00232 -0.00224 0.00008 3.13026 D11 -0.98343 0.00001 -0.00136 0.00251 0.00115 -0.98228 D12 1.03839 0.00004 0.00195 -0.00026 0.00170 1.04009 D13 -1.02859 -0.00005 0.00101 -0.00132 -0.00031 -1.02889 D14 1.14098 0.00000 -0.00267 0.00344 0.00077 1.14175 D15 -3.12038 0.00003 0.00065 0.00067 0.00132 -3.11907 D16 0.99983 -0.00004 0.00355 -0.00342 0.00013 0.99996 D17 -3.11379 0.00001 -0.00013 0.00134 0.00121 -3.11258 D18 -1.09197 0.00004 0.00319 -0.00144 0.00175 -1.09022 D19 -1.23518 0.00006 0.00043 0.01046 0.01089 -1.22429 D20 1.85446 0.00006 0.00582 0.00629 0.01211 1.86657 D21 2.92314 0.00004 0.00273 0.00735 0.01008 2.93322 D22 -0.27041 0.00004 0.00812 0.00318 0.01130 -0.25911 D23 0.82482 0.00002 0.00269 0.00715 0.00984 0.83467 D24 -2.36873 0.00003 0.00809 0.00298 0.01106 -2.35766 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.018115 0.001800 NO RMS Displacement 0.003942 0.001200 NO Predicted change in Energy=-2.396352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022827 0.003705 -0.008213 2 6 0 0.034672 -0.003382 1.523704 3 6 0 1.492888 -0.021692 2.067640 4 5 0 1.471240 -0.011344 3.633653 5 1 0 1.124134 0.976921 4.218635 6 1 0 1.743021 -0.980092 4.285356 7 1 0 2.017334 -0.889613 1.647803 8 1 0 1.996222 0.880936 1.687696 9 1 0 -0.514107 -0.878287 1.898465 10 1 0 -0.490751 0.877967 1.914124 11 1 0 -1.058827 0.013849 -0.367177 12 1 0 0.483493 0.886868 -0.416039 13 1 0 0.468505 -0.883274 -0.425565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533012 0.000000 3 C 2.570447 1.556468 0.000000 4 B 3.936451 2.552582 1.566197 0.000000 5 H 4.486525 3.067666 2.399998 1.199731 0.000000 6 H 4.745609 3.391038 2.428860 1.198772 2.053624 7 H 2.775367 2.175259 1.097539 2.239012 3.300141 8 H 2.778885 2.157913 1.101109 2.204204 2.678694 9 H 2.157472 1.098664 2.188698 2.775620 3.392465 10 H 2.163023 1.097850 2.183524 2.756277 2.815745 11 H 1.096473 2.184369 3.527158 4.733763 5.169381 12 H 1.096658 2.180961 2.830728 4.264087 4.679609 13 H 1.096504 2.182216 2.829797 4.271181 5.045668 6 7 8 9 10 6 H 0.000000 7 H 2.653322 0.000000 8 H 3.205522 1.771124 0.000000 9 H 3.286676 2.543846 3.072627 0.000000 10 H 3.750315 3.079896 2.497262 1.756479 0.000000 11 H 5.521262 3.786707 3.782548 2.495147 2.504745 12 H 5.212971 3.125380 2.591156 3.076996 2.525647 13 H 4.881243 2.588004 3.148369 2.523225 3.081604 11 12 13 11 H 0.000000 12 H 1.772936 0.000000 13 H 1.772281 1.770231 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.841331 0.090068 0.005673 2 6 0 -0.435213 -0.516405 -0.066078 3 6 0 0.685990 0.555893 0.059123 4 5 0 2.088480 -0.138185 -0.006075 5 1 0 2.457796 -0.823127 0.907060 6 1 0 2.801440 -0.054840 -0.966177 7 1 0 0.541292 1.313415 -0.721784 8 1 0 0.553802 1.057016 1.030638 9 1 0 -0.327575 -1.059387 -1.015103 10 1 0 -0.317568 -1.263823 0.729409 11 1 0 -2.613099 -0.683214 -0.087400 12 1 0 -1.997210 0.608274 0.959519 13 1 0 -1.997955 0.819283 -0.798090 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3627478 3.8054929 3.5779368 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.4902692162 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.34D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001951 0.000131 0.000074 Ang= -0.22 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) = -144.570040620 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0105 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 0.000034251 -0.000010436 0.000036007 2 6 -0.000035768 0.000092618 -0.000075228 3 6 -0.000197601 -0.000164502 -0.000024327 4 5 0.000127904 -0.000042076 -0.000004123 5 1 -0.000086984 0.000034887 -0.000012011 6 1 0.000046972 0.000034232 0.000043878 7 1 0.000003193 0.000033278 -0.000033304 8 1 0.000061892 0.000035781 0.000048560 9 1 0.000005618 0.000011119 0.000001163 10 1 0.000019277 -0.000027128 0.000008648 11 1 0.000008418 -0.000002620 0.000033565 12 1 0.000007489 0.000018237 -0.000012421 13 1 0.000005339 -0.000013390 -0.000010406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197601 RMS 0.000057795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112176 RMS 0.000038267 Search for a local minimum. Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -4.03D-06 DEPred=-2.40D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.6773D-01 8.1715D-02 Trust test= 1.68D+00 RLast= 2.72D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00102 0.00237 0.00238 0.03418 0.03502 Eigenvalues --- 0.04048 0.04581 0.05398 0.05510 0.05609 Eigenvalues --- 0.08263 0.08564 0.11989 0.12281 0.13754 Eigenvalues --- 0.15342 0.16000 0.16117 0.16775 0.22129 Eigenvalues --- 0.23190 0.25417 0.28129 0.30703 0.31548 Eigenvalues --- 0.34490 0.34670 0.34809 0.34811 0.34813 Eigenvalues --- 0.34813 0.35318 0.41212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.34670279D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.97001 -0.02999 Iteration 1 RMS(Cart)= 0.01589666 RMS(Int)= 0.00029285 Iteration 2 RMS(Cart)= 0.00030730 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89697 -0.00005 0.00009 -0.00019 -0.00010 2.89687 R2 2.07203 -0.00002 -0.00004 0.00008 0.00004 2.07207 R3 2.07238 0.00002 -0.00008 0.00006 -0.00001 2.07237 R4 2.07209 0.00002 -0.00009 0.00004 -0.00005 2.07205 R5 2.94130 -0.00003 0.00104 0.00036 0.00140 2.94270 R6 2.07617 -0.00001 -0.00013 0.00001 -0.00012 2.07606 R7 2.07464 -0.00003 -0.00019 -0.00013 -0.00033 2.07431 R8 2.95968 0.00003 -0.00102 -0.00007 -0.00109 2.95859 R9 2.07405 -0.00001 -0.00015 -0.00013 -0.00028 2.07377 R10 2.08079 0.00004 -0.00017 0.00038 0.00021 2.08100 R11 2.26716 0.00005 -0.00224 0.00050 -0.00174 2.26542 R12 2.26535 0.00001 -0.00288 0.00020 -0.00268 2.26267 A1 1.94188 -0.00005 0.00045 0.00021 0.00066 1.94254 A2 1.93694 0.00001 -0.00025 0.00003 -0.00022 1.93672 A3 1.93885 0.00001 -0.00016 0.00015 -0.00001 1.93884 A4 1.88287 0.00001 -0.00008 -0.00011 -0.00019 1.88268 A5 1.88205 0.00001 -0.00019 -0.00016 -0.00035 1.88170 A6 1.87865 -0.00000 0.00022 -0.00013 0.00008 1.87873 A7 1.96537 -0.00004 -0.00038 0.00033 -0.00005 1.96532 A8 1.90266 0.00001 0.00013 -0.00021 -0.00009 1.90258 A9 1.91103 0.00003 0.00079 0.00034 0.00113 1.91216 A10 1.91707 0.00001 -0.00102 0.00015 -0.00088 1.91619 A11 1.91086 0.00000 -0.00130 -0.00041 -0.00170 1.90916 A12 1.85348 -0.00001 0.00193 -0.00023 0.00169 1.85517 A13 1.91389 0.00011 -0.00085 0.00153 0.00068 1.91456 A14 1.90001 -0.00001 0.00080 0.00114 0.00193 1.90194 A15 1.87343 -0.00002 -0.00011 -0.00065 -0.00077 1.87266 A16 1.97611 0.00001 0.00161 0.00166 0.00326 1.97937 A17 1.92401 -0.00010 -0.00223 -0.00291 -0.00514 1.91887 A18 1.87321 0.00000 0.00076 -0.00090 -0.00014 1.87307 A19 2.09091 -0.00010 -0.00226 -0.00157 -0.00383 2.08708 A20 2.13543 0.00010 0.00417 0.00222 0.00639 2.14182 A21 2.05578 -0.00001 -0.00179 -0.00056 -0.00236 2.05342 D1 3.13890 0.00000 0.00016 -0.00010 0.00006 3.13896 D2 1.00672 0.00000 0.00162 -0.00036 0.00127 1.00799 D3 -1.01407 -0.00001 -0.00119 -0.00015 -0.00134 -1.01542 D4 -1.04752 -0.00000 0.00020 -0.00009 0.00011 -1.04741 D5 3.10348 -0.00000 0.00166 -0.00034 0.00132 3.10480 D6 1.08269 -0.00001 -0.00115 -0.00014 -0.00129 1.08140 D7 1.04189 0.00001 0.00020 -0.00014 0.00006 1.04195 D8 -1.09029 0.00001 0.00167 -0.00040 0.00127 -1.08902 D9 -3.11108 -0.00000 -0.00115 -0.00019 -0.00134 -3.11242 D10 3.13026 -0.00004 0.00026 -0.00167 -0.00141 3.12885 D11 -0.98228 0.00003 0.00224 0.00217 0.00441 -0.97787 D12 1.04009 0.00002 0.00349 0.00135 0.00483 1.04492 D13 -1.02889 -0.00004 -0.00056 -0.00162 -0.00218 -1.03107 D14 1.14175 0.00003 0.00142 0.00223 0.00364 1.14540 D15 -3.11907 0.00002 0.00266 0.00140 0.00407 -3.11500 D16 0.99996 -0.00005 0.00043 -0.00205 -0.00162 0.99834 D17 -3.11258 0.00002 0.00241 0.00180 0.00421 -3.10838 D18 -1.09022 0.00001 0.00366 0.00097 0.00463 -1.08559 D19 -1.22429 0.00007 0.02180 0.02307 0.04487 -1.17941 D20 1.86657 0.00006 0.02449 0.02518 0.04967 1.91624 D21 2.93322 0.00000 0.02029 0.01936 0.03964 2.97286 D22 -0.25911 -0.00001 0.02298 0.02146 0.04443 -0.21468 D23 0.83467 0.00006 0.01981 0.02146 0.04127 0.87594 D24 -2.35766 0.00005 0.02250 0.02356 0.04606 -2.31160 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.074900 0.001800 NO RMS Displacement 0.015895 0.001200 NO Predicted change in Energy=-6.817296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023293 0.005520 -0.008609 2 6 0 0.033611 -0.000704 1.523281 3 6 0 1.492197 -0.028276 2.067948 4 5 0 1.471248 -0.014457 3.633366 5 1 0 1.087039 0.962955 4.211462 6 1 0 1.782656 -0.963854 4.293154 7 1 0 2.014051 -0.896810 1.646544 8 1 0 1.999490 0.873574 1.691114 9 1 0 -0.520041 -0.872300 1.898400 10 1 0 -0.484504 0.884679 1.913855 11 1 0 -1.058855 0.022313 -0.368647 12 1 0 0.489177 0.884978 -0.416745 13 1 0 0.462221 -0.885057 -0.425041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532959 0.000000 3 C 2.570981 1.557208 0.000000 4 B 3.936754 2.553321 1.565619 0.000000 5 H 4.467496 3.043792 2.396110 1.198811 0.000000 6 H 4.765113 3.414530 2.431299 1.197351 2.050158 7 H 2.775699 2.177233 1.097390 2.240679 3.301043 8 H 2.781048 2.158057 1.101219 2.199995 2.681923 9 H 2.157316 1.098601 2.188658 2.776910 3.361714 10 H 2.163678 1.097676 2.182791 2.755019 2.784758 11 H 1.096493 2.184811 3.528090 4.734858 5.144615 12 H 1.096652 2.180751 2.830863 4.263431 4.667314 13 H 1.096480 2.182142 2.830180 4.271621 5.030180 6 7 8 9 10 6 H 0.000000 7 H 2.657552 0.000000 8 H 3.192768 1.771005 0.000000 9 H 3.323498 2.546695 3.072309 0.000000 10 H 3.770697 3.080249 2.493986 1.757406 0.000000 11 H 5.547891 3.787946 3.784275 2.496028 2.506664 12 H 5.222492 3.123648 2.593116 3.076759 2.525817 13 H 4.900115 2.588393 3.151840 2.522574 3.081994 11 12 13 11 H 0.000000 12 H 1.772824 0.000000 13 H 1.772053 1.770260 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.841593 0.091200 0.006354 2 6 0 -0.436140 -0.515822 -0.072333 3 6 0 0.686633 0.554559 0.063909 4 5 0 2.088395 -0.139133 -0.006935 5 1 0 2.433304 -0.868364 0.879860 6 1 0 2.827435 -0.011013 -0.940239 7 1 0 0.541467 1.323782 -0.705173 8 1 0 0.557605 1.041559 1.043126 9 1 0 -0.329033 -1.047698 -1.027613 10 1 0 -0.317312 -1.270835 0.715530 11 1 0 -2.614675 -0.679816 -0.094522 12 1 0 -1.996370 0.599437 0.965721 13 1 0 -1.997793 0.828994 -0.789592 --------------------------------------------------------------------- Rotational constants (GHZ): 23.3953316 3.8058566 3.5751237 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.4922176287 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.33D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999969 -0.007834 0.000484 0.000367 Ang= -0.90 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.570051456 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0105 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 -0.000031918 -0.000002883 0.000053175 2 6 0.000687360 0.000102179 -0.000269774 3 6 -0.001153580 -0.000486940 -0.000095276 4 5 0.000379429 0.000338766 -0.000114540 5 1 -0.000271180 0.000464529 0.000193356 6 1 0.000254997 -0.000602843 0.000171675 7 1 0.000120154 0.000066171 -0.000015117 8 1 0.000202075 0.000122524 0.000012296 9 1 -0.000122473 0.000075333 0.000038844 10 1 -0.000124127 -0.000083658 0.000034639 11 1 0.000000854 -0.000001155 0.000064004 12 1 0.000027731 0.000025456 -0.000039668 13 1 0.000030676 -0.000017479 -0.000033614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153580 RMS 0.000291910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697588 RMS 0.000183286 Search for a local minimum. Step number 7 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.08D-05 DEPred=-6.82D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.6773D-01 3.3010D-01 Trust test= 1.59D+00 RLast= 1.10D-01 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00025 0.00237 0.00238 0.03420 0.03434 Eigenvalues --- 0.03896 0.04609 0.05395 0.05515 0.05686 Eigenvalues --- 0.08213 0.08822 0.12138 0.12339 0.14557 Eigenvalues --- 0.15443 0.16000 0.16201 0.16954 0.22641 Eigenvalues --- 0.23233 0.25490 0.27964 0.30656 0.31553 Eigenvalues --- 0.34610 0.34725 0.34804 0.34813 0.34813 Eigenvalues --- 0.34830 0.35369 0.69634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.35696320D-05. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05067545 RMS(Int)= 0.00295746 Iteration 2 RMS(Cart)= 0.00311162 RMS(Int)= 0.00003004 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00002882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89687 -0.00005 -0.00020 0.00040 0.00021 2.89708 R2 2.07207 -0.00002 0.00008 0.00023 0.00031 2.07238 R3 2.07237 0.00005 -0.00002 0.00009 0.00006 2.07243 R4 2.07205 0.00004 -0.00009 0.00005 -0.00004 2.07201 R5 2.94270 -0.00038 0.00279 0.00069 0.00349 2.94618 R6 2.07606 0.00002 -0.00024 0.00011 -0.00012 2.07593 R7 2.07431 0.00000 -0.00065 -0.00008 -0.00073 2.07357 R8 2.95859 0.00025 -0.00219 -0.00016 -0.00234 2.95625 R9 2.07377 0.00001 -0.00056 -0.00007 -0.00064 2.07313 R10 2.08100 0.00019 0.00042 0.00092 0.00134 2.08234 R11 2.26542 0.00056 -0.00348 0.00098 -0.00249 2.26293 R12 2.26267 0.00064 -0.00537 0.00034 -0.00503 2.25764 A1 1.94254 -0.00010 0.00132 0.00134 0.00266 1.94521 A2 1.93672 0.00004 -0.00044 -0.00013 -0.00057 1.93615 A3 1.93884 0.00004 -0.00002 0.00017 0.00015 1.93899 A4 1.88268 0.00002 -0.00038 -0.00047 -0.00085 1.88183 A5 1.88170 0.00003 -0.00069 -0.00062 -0.00132 1.88039 A6 1.87873 -0.00003 0.00017 -0.00037 -0.00021 1.87852 A7 1.96532 -0.00001 -0.00009 0.00143 0.00133 1.96665 A8 1.90258 -0.00000 -0.00017 -0.00045 -0.00062 1.90195 A9 1.91216 -0.00001 0.00227 0.00088 0.00315 1.91531 A10 1.91619 0.00004 -0.00176 -0.00074 -0.00250 1.91369 A11 1.90916 0.00005 -0.00340 -0.00157 -0.00497 1.90419 A12 1.85517 -0.00008 0.00339 0.00040 0.00378 1.85895 A13 1.91456 0.00070 0.00135 0.00499 0.00625 1.92082 A14 1.90194 -0.00011 0.00386 0.00241 0.00615 1.90809 A15 1.87266 -0.00014 -0.00153 -0.00110 -0.00264 1.87002 A16 1.97937 -0.00021 0.00652 0.00261 0.00903 1.98841 A17 1.91887 -0.00028 -0.01028 -0.00750 -0.01776 1.90111 A18 1.87307 0.00003 -0.00027 -0.00170 -0.00193 1.87115 A19 2.08708 0.00003 -0.00767 -0.00356 -0.01127 2.07580 A20 2.14182 -0.00026 0.01278 0.00507 0.01781 2.15962 A21 2.05342 0.00023 -0.00472 -0.00127 -0.00603 2.04739 D1 3.13896 -0.00000 0.00011 -0.00037 -0.00026 3.13870 D2 1.00799 -0.00005 0.00253 -0.00005 0.00248 1.01047 D3 -1.01542 0.00005 -0.00269 -0.00077 -0.00346 -1.01888 D4 -1.04741 -0.00001 0.00022 -0.00015 0.00007 -1.04735 D5 3.10480 -0.00006 0.00264 0.00016 0.00280 3.10760 D6 1.08140 0.00004 -0.00258 -0.00056 -0.00314 1.07826 D7 1.04195 0.00000 0.00012 -0.00060 -0.00048 1.04147 D8 -1.08902 -0.00004 0.00254 -0.00029 0.00225 -1.08676 D9 -3.11242 0.00006 -0.00268 -0.00100 -0.00368 -3.11610 D10 3.12885 -0.00006 -0.00283 -0.00272 -0.00557 3.12328 D11 -0.97787 0.00007 0.00882 0.00549 0.01433 -0.96353 D12 1.04492 -0.00002 0.00967 0.00414 0.01381 1.05873 D13 -1.03107 -0.00003 -0.00436 -0.00285 -0.00724 -1.03831 D14 1.14540 0.00009 0.00729 0.00536 0.01266 1.15806 D15 -3.11500 -0.00000 0.00813 0.00401 0.01214 -3.10287 D16 0.99834 -0.00008 -0.00324 -0.00369 -0.00695 0.99140 D17 -3.10838 0.00005 0.00841 0.00452 0.01295 -3.09542 D18 -1.08559 -0.00004 0.00926 0.00317 0.01243 -1.07316 D19 -1.17941 0.00010 0.08975 0.05383 0.14361 -1.03580 D20 1.91624 0.00008 0.09933 0.06010 0.15946 2.07570 D21 2.97286 -0.00012 0.07928 0.04524 0.12448 3.09734 D22 -0.21468 -0.00014 0.08886 0.05151 0.14033 -0.07435 D23 0.87594 0.00018 0.08254 0.05101 0.13357 1.00951 D24 -2.31160 0.00016 0.09213 0.05728 0.14942 -2.16218 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.236345 0.001800 NO RMS Displacement 0.050575 0.001200 NO Predicted change in Energy=-1.887889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024888 0.011338 -0.011088 2 6 0 0.029936 0.007733 1.520995 3 6 0 1.487907 -0.049683 2.070243 4 5 0 1.473346 -0.023688 3.634337 5 1 0 0.975174 0.910652 4.193639 6 1 0 1.907724 -0.902939 4.316628 7 1 0 2.002248 -0.920144 1.644479 8 1 0 2.009103 0.848933 1.702700 9 1 0 -0.540462 -0.852620 1.896788 10 1 0 -0.465885 0.905265 1.911685 11 1 0 -1.058595 0.049070 -0.375342 12 1 0 0.506993 0.878796 -0.420155 13 1 0 0.442396 -0.890152 -0.424829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533068 0.000000 3 C 2.573755 1.559054 0.000000 4 B 3.941454 2.559421 1.564378 0.000000 5 H 4.414592 2.975192 2.386200 1.197491 0.000000 6 H 4.827009 3.488693 2.439372 1.194691 2.043009 7 H 2.778100 2.183167 1.097052 2.245642 3.302258 8 H 2.788504 2.158179 1.101928 2.186259 2.697703 9 H 2.156903 1.098537 2.188395 2.785970 3.268303 10 H 2.165789 1.097288 2.180452 2.755196 2.698888 11 H 1.096656 2.186939 3.532040 4.742736 5.074852 12 H 1.096685 2.180457 2.833081 4.264648 4.637597 13 H 1.096458 2.182327 2.832820 4.276734 4.985679 6 7 8 9 10 6 H 0.000000 7 H 2.673875 0.000000 8 H 3.148325 1.770048 0.000000 9 H 3.442640 2.556089 3.071357 0.000000 10 H 3.832411 3.081428 2.484435 1.759530 0.000000 11 H 5.632047 3.793127 3.790621 2.498816 2.512940 12 H 5.251070 3.120046 2.600719 3.076229 2.526790 13 H 4.962738 2.591539 3.163126 2.521373 3.083471 11 12 13 11 H 0.000000 12 H 1.772432 0.000000 13 H 1.771316 1.770134 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.843601 0.095864 0.008850 2 6 0 -0.440331 -0.514052 -0.086723 3 6 0 0.689203 0.548776 0.072018 4 5 0 2.090650 -0.141682 -0.008557 5 1 0 2.362881 -0.994598 0.786685 6 1 0 2.907642 0.110634 -0.842911 7 1 0 0.543230 1.346777 -0.666501 8 1 0 0.570901 1.002016 1.069427 9 1 0 -0.336602 -1.021369 -1.055564 10 1 0 -0.318306 -1.285584 0.683919 11 1 0 -2.621741 -0.667962 -0.108290 12 1 0 -1.994151 0.582145 0.980231 13 1 0 -1.998729 0.852819 -0.769080 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5444142 3.8008240 3.5599898 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.4589228650 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.29D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.019624 0.001265 0.001361 Ang= -2.26 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.570081844 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0105 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 -0.000116101 0.000078684 0.000167181 2 6 0.002573382 -0.000081455 -0.000932771 3 6 -0.004239713 -0.001161603 -0.000317406 4 5 0.000748938 0.001351908 -0.000138802 5 1 -0.000628542 0.001112779 0.000572722 6 1 0.001010620 -0.001770175 0.000218842 7 1 0.000532950 0.000137422 0.000097447 8 1 0.000729616 0.000271325 0.000034524 9 1 -0.000365356 0.000290467 0.000162090 10 1 -0.000460349 -0.000241305 0.000079426 11 1 0.000031680 0.000006771 0.000245944 12 1 0.000082115 0.000047172 -0.000118950 13 1 0.000100760 -0.000041991 -0.000070245 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239713 RMS 0.000975146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002591206 RMS 0.000627683 Search for a local minimum. Step number 8 out of a maximum of 67 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 2 4 5 6 7 8 DE= -3.04D-05 DEPred=-1.89D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.6773D-01 1.0551D+00 Trust test= 1.61D+00 RLast= 3.52D-01 DXMaxT set to 5.68D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00237 0.00238 0.03386 0.03427 Eigenvalues --- 0.03839 0.04587 0.05379 0.05508 0.05734 Eigenvalues --- 0.08282 0.09120 0.12180 0.12374 0.14727 Eigenvalues --- 0.15720 0.16001 0.16241 0.16849 0.22934 Eigenvalues --- 0.23833 0.25477 0.27991 0.30361 0.31540 Eigenvalues --- 0.34620 0.34737 0.34805 0.34813 0.34813 Eigenvalues --- 0.34853 0.35289 1.85945 Eigenvalue 1 is 8.98D-05 Eigenvector: D20 D24 D19 D22 D23 1 -0.45595 -0.43089 -0.40431 -0.40004 -0.37925 D21 A17 A20 D11 D12 1 -0.34839 0.05182 -0.04790 -0.03988 -0.03701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.10933313D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07152817 RMS(Int)= 0.03938763 Iteration 2 RMS(Cart)= 0.04250425 RMS(Int)= 0.00213639 Iteration 3 RMS(Cart)= 0.00221242 RMS(Int)= 0.00019804 Iteration 4 RMS(Cart)= 0.00000483 RMS(Int)= 0.00019800 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89708 -0.00023 0.00041 -0.00093 -0.00052 2.89656 R2 2.07238 -0.00011 0.00061 -0.00008 0.00053 2.07291 R3 2.07243 0.00012 0.00012 0.00016 0.00028 2.07272 R4 2.07201 0.00010 -0.00008 0.00012 0.00004 2.07205 R5 2.94618 -0.00156 0.00698 -0.00088 0.00609 2.95228 R6 2.07593 0.00002 -0.00024 0.00001 -0.00023 2.07570 R7 2.07357 0.00004 -0.00147 -0.00004 -0.00151 2.07207 R8 2.95625 0.00065 -0.00469 -0.00121 -0.00590 2.95035 R9 2.07313 0.00010 -0.00128 0.00011 -0.00116 2.07196 R10 2.08234 0.00055 0.00268 0.00072 0.00340 2.08574 R11 2.26293 0.00140 -0.00499 -0.00042 -0.00541 2.25752 R12 2.25764 0.00180 -0.01006 -0.00073 -0.01078 2.24686 A1 1.94521 -0.00035 0.00533 0.00011 0.00544 1.95065 A2 1.93615 0.00016 -0.00115 0.00058 -0.00057 1.93558 A3 1.93899 0.00008 0.00029 0.00031 0.00060 1.93959 A4 1.88183 0.00009 -0.00170 -0.00032 -0.00202 1.87981 A5 1.88039 0.00013 -0.00263 -0.00035 -0.00299 1.87739 A6 1.87852 -0.00010 -0.00042 -0.00039 -0.00080 1.87772 A7 1.96665 -0.00005 0.00267 0.00062 0.00331 1.96996 A8 1.90195 0.00005 -0.00125 0.00065 -0.00059 1.90136 A9 1.91531 -0.00007 0.00630 0.00070 0.00701 1.92232 A10 1.91369 0.00011 -0.00500 -0.00069 -0.00570 1.90799 A11 1.90419 0.00022 -0.00994 -0.00102 -0.01097 1.89322 A12 1.85895 -0.00027 0.00756 -0.00033 0.00717 1.86612 A13 1.92082 0.00259 0.01250 0.00627 0.01821 1.93903 A14 1.90809 -0.00045 0.01231 0.00171 0.01323 1.92132 A15 1.87002 -0.00038 -0.00528 0.00066 -0.00447 1.86555 A16 1.98841 -0.00097 0.01806 0.00046 0.01777 2.00618 A17 1.90111 -0.00095 -0.03553 -0.00653 -0.04189 1.85921 A18 1.87115 0.00011 -0.00386 -0.00286 -0.00651 1.86463 A19 2.07580 0.00060 -0.02254 -0.00036 -0.02323 2.05258 A20 2.15962 -0.00141 0.03561 0.00211 0.03741 2.19703 A21 2.04739 0.00081 -0.01207 -0.00149 -0.01387 2.03352 D1 3.13870 -0.00002 -0.00051 0.00019 -0.00032 3.13838 D2 1.01047 -0.00016 0.00496 0.00018 0.00515 1.01562 D3 -1.01888 0.00017 -0.00692 -0.00018 -0.00711 -1.02598 D4 -1.04735 -0.00003 0.00013 0.00025 0.00038 -1.04697 D5 3.10760 -0.00018 0.00560 0.00024 0.00585 3.11346 D6 1.07826 0.00016 -0.00627 -0.00013 -0.00640 1.07186 D7 1.04147 -0.00000 -0.00096 0.00035 -0.00061 1.04086 D8 -1.08676 -0.00015 0.00451 0.00034 0.00486 -1.08190 D9 -3.11610 0.00019 -0.00737 -0.00002 -0.00740 -3.12350 D10 3.12328 -0.00010 -0.01113 -0.00340 -0.01468 3.10861 D11 -0.96353 0.00015 0.02867 0.00275 0.03156 -0.93198 D12 1.05873 -0.00016 0.02761 0.00061 0.02822 1.08694 D13 -1.03831 0.00001 -0.01447 -0.00263 -0.01725 -1.05556 D14 1.15806 0.00026 0.02532 0.00352 0.02898 1.18703 D15 -3.10287 -0.00005 0.02427 0.00138 0.02564 -3.07723 D16 0.99140 -0.00013 -0.01389 -0.00399 -0.01800 0.97339 D17 -3.09542 0.00012 0.02590 0.00216 0.02823 -3.06720 D18 -1.07316 -0.00019 0.02485 0.00002 0.02489 -1.04827 D19 -1.03580 0.00010 0.28722 0.03042 0.31787 -0.71793 D20 2.07570 0.00014 0.31892 0.04091 0.36005 2.43575 D21 3.09734 -0.00059 0.24896 0.02303 0.27174 -2.91411 D22 -0.07435 -0.00055 0.28066 0.03351 0.31393 0.23958 D23 1.00951 0.00057 0.26714 0.03098 0.29813 1.30764 D24 -2.16218 0.00061 0.29884 0.04146 0.34032 -1.82186 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.462572 0.001800 NO RMS Displacement 0.111687 0.001200 NO Predicted change in Energy=-3.901875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027207 0.024365 -0.016585 2 6 0 0.021952 0.025913 1.515418 3 6 0 1.474791 -0.097608 2.076411 4 5 0 1.481180 -0.044040 3.636734 5 1 0 0.758125 0.745724 4.166455 6 1 0 2.152507 -0.713503 4.354247 7 1 0 1.973168 -0.972142 1.641689 8 1 0 2.029131 0.791528 1.729490 9 1 0 -0.585313 -0.808109 1.892449 10 1 0 -0.424304 0.947955 1.906550 11 1 0 -1.054963 0.108547 -0.390627 12 1 0 0.547057 0.863733 -0.427352 13 1 0 0.398874 -0.899803 -0.424798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532792 0.000000 3 C 2.579052 1.562278 0.000000 4 B 3.953057 2.575699 1.561256 0.000000 5 H 4.316820 2.843955 2.364974 1.194630 0.000000 6 H 4.939613 3.625597 2.455028 1.188985 2.027045 7 H 2.782877 2.195291 1.096436 2.254691 3.286615 8 H 2.804611 2.158880 1.103725 2.153138 2.748882 9 H 2.156133 1.098415 2.186934 2.810111 3.064364 10 H 2.170059 1.096491 2.174538 2.758344 2.558555 11 H 1.096938 2.190794 3.539552 4.761821 4.945733 12 H 1.096835 2.179916 2.837903 4.267720 4.600167 13 H 1.096481 2.182535 2.838514 4.289495 4.890442 6 7 8 9 10 6 H 0.000000 7 H 2.730756 0.000000 8 H 3.028150 1.766741 0.000000 9 H 3.683077 2.575968 3.069318 0.000000 10 H 3.923215 3.082985 2.464784 1.763487 0.000000 11 H 5.785970 3.803653 3.804338 2.504649 2.525739 12 H 5.284774 3.112099 2.617962 3.075516 2.529375 13 H 5.094037 2.598847 3.187365 2.519259 3.086587 11 12 13 11 H 0.000000 12 H 1.771474 0.000000 13 H 1.769627 1.769752 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.847687 0.107900 0.015050 2 6 0 -0.450783 -0.514129 -0.090736 3 6 0 0.694973 0.537555 0.057307 4 5 0 2.097144 -0.145831 -0.009173 5 1 0 2.234235 -1.184931 0.564080 6 1 0 3.053865 0.279906 -0.572305 7 1 0 0.546553 1.358677 -0.653961 8 1 0 0.604278 0.970308 1.068598 9 1 0 -0.357760 -1.018572 -1.062023 10 1 0 -0.319802 -1.281636 0.681319 11 1 0 -2.637646 -0.645245 -0.094546 12 1 0 -1.985646 0.596987 0.987063 13 1 0 -2.002818 0.865702 -0.762086 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9482719 3.7896656 3.5243404 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.4061484244 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.14D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999855 -0.016671 0.001406 0.003247 Ang= -1.95 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.570027600 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0105 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 -0.000397825 0.000533638 0.000231813 2 6 0.006759716 -0.001716015 -0.002140599 3 6 -0.011145579 -0.001169379 -0.000788151 4 5 -0.000121623 0.003383229 -0.000358809 5 1 -0.001614114 0.002120526 0.001844290 6 1 0.003788583 -0.003848293 0.000056850 7 1 0.001753300 0.000072774 0.000333589 8 1 0.002408461 0.000258829 0.000116083 9 1 -0.000693081 0.000815441 0.000518482 10 1 -0.001256197 -0.000435454 0.000050579 11 1 0.000078052 0.000051464 0.000539552 12 1 0.000181730 0.000062307 -0.000321032 13 1 0.000258577 -0.000129067 -0.000082645 ------------------------------------------------------------------- Cartesian Forces: Max 0.011145579 RMS 0.002501156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006989340 RMS 0.001754665 Search for a local minimum. Step number 9 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 6 7 9 8 DE= 5.42D-05 DEPred=-3.90D-05 R=-1.39D+00 Trust test=-1.39D+00 RLast= 7.87D-01 DXMaxT set to 2.84D-01 ITU= -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00237 0.00238 0.03316 0.03428 Eigenvalues --- 0.03747 0.04587 0.05344 0.05504 0.05788 Eigenvalues --- 0.08349 0.09352 0.12224 0.12519 0.14697 Eigenvalues --- 0.15997 0.16181 0.16532 0.16981 0.22866 Eigenvalues --- 0.24204 0.25725 0.27990 0.30268 0.31535 Eigenvalues --- 0.34609 0.34736 0.34806 0.34813 0.34813 Eigenvalues --- 0.34889 0.35278 1.38251 RFO step: Lambda=-6.30122732D-05 EMin= 4.49173026D-04 Quartic linear search produced a step of -0.58825. Iteration 1 RMS(Cart)= 0.04527712 RMS(Int)= 0.00242020 Iteration 2 RMS(Cart)= 0.00253910 RMS(Int)= 0.00006686 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00006653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89656 -0.00037 0.00031 -0.00045 -0.00014 2.89641 R2 2.07291 -0.00025 -0.00031 -0.00009 -0.00040 2.07251 R3 2.07272 0.00026 -0.00017 0.00028 0.00011 2.07283 R4 2.07205 0.00024 -0.00003 0.00022 0.00019 2.07224 R5 2.95228 -0.00422 -0.00358 -0.00043 -0.00401 2.94827 R6 2.07570 -0.00006 0.00014 -0.00015 -0.00002 2.07569 R7 2.07207 0.00016 0.00089 -0.00020 0.00069 2.07276 R8 2.95035 0.00161 0.00347 -0.00065 0.00282 2.95316 R9 2.07196 0.00061 0.00068 0.00033 0.00102 2.07298 R10 2.08574 0.00138 -0.00200 0.00091 -0.00109 2.08465 R11 2.25752 0.00320 0.00318 -0.00012 0.00306 2.26058 R12 2.24686 0.00434 0.00634 -0.00095 0.00539 2.25225 A1 1.95065 -0.00074 -0.00320 0.00001 -0.00319 1.94746 A2 1.93558 0.00045 0.00034 0.00072 0.00106 1.93664 A3 1.93959 0.00004 -0.00036 0.00013 -0.00022 1.93937 A4 1.87981 0.00015 0.00119 -0.00038 0.00081 1.88062 A5 1.87739 0.00034 0.00176 -0.00042 0.00134 1.87874 A6 1.87772 -0.00022 0.00047 -0.00012 0.00036 1.87807 A7 1.96996 0.00004 -0.00194 0.00033 -0.00162 1.96834 A8 1.90136 0.00028 0.00035 0.00114 0.00149 1.90285 A9 1.92232 -0.00042 -0.00412 0.00080 -0.00333 1.91899 A10 1.90799 0.00007 0.00335 -0.00154 0.00181 1.90980 A11 1.89322 0.00062 0.00645 -0.00155 0.00491 1.89813 A12 1.86612 -0.00062 -0.00422 0.00083 -0.00336 1.86276 A13 1.93903 0.00699 -0.01071 0.00642 -0.00414 1.93489 A14 1.92132 -0.00143 -0.00778 0.00185 -0.00568 1.91564 A15 1.86555 -0.00025 0.00263 0.00200 0.00454 1.87009 A16 2.00618 -0.00302 -0.01045 0.00107 -0.00912 1.99706 A17 1.85921 -0.00253 0.02464 -0.00854 0.01603 1.87525 A18 1.86463 0.00006 0.00383 -0.00356 0.00024 1.86487 A19 2.05258 0.00313 0.01366 -0.00033 0.01345 2.06602 A20 2.19703 -0.00518 -0.02201 0.00229 -0.01961 2.17742 A21 2.03352 0.00204 0.00816 -0.00205 0.00622 2.03973 D1 3.13838 -0.00008 0.00019 0.00052 0.00071 3.13909 D2 1.01562 -0.00039 -0.00303 0.00146 -0.00158 1.01404 D3 -1.02598 0.00043 0.00418 -0.00067 0.00351 -1.02247 D4 -1.04697 -0.00009 -0.00022 0.00053 0.00031 -1.04665 D5 3.11346 -0.00040 -0.00344 0.00147 -0.00197 3.11148 D6 1.07186 0.00043 0.00377 -0.00066 0.00311 1.07497 D7 1.04086 -0.00004 0.00036 0.00095 0.00131 1.04217 D8 -1.08190 -0.00035 -0.00286 0.00189 -0.00097 -1.08287 D9 -3.12350 0.00048 0.00435 -0.00024 0.00411 -3.11939 D10 3.10861 -0.00015 0.00863 -0.00467 0.00402 3.11263 D11 -0.93198 0.00016 -0.01856 0.00316 -0.01545 -0.94743 D12 1.08694 -0.00064 -0.01660 0.00101 -0.01559 1.07136 D13 -1.05556 0.00029 0.01015 -0.00409 0.00612 -1.04944 D14 1.18703 0.00059 -0.01705 0.00375 -0.01335 1.17369 D15 -3.07723 -0.00021 -0.01508 0.00159 -0.01349 -3.09071 D16 0.97339 -0.00008 0.01059 -0.00480 0.00584 0.97923 D17 -3.06720 0.00023 -0.01660 0.00304 -0.01362 -3.08082 D18 -1.04827 -0.00057 -0.01464 0.00088 -0.01376 -1.06204 D19 -0.71793 -0.00026 -0.18699 0.05717 -0.12991 -0.84784 D20 2.43575 -0.00006 -0.21180 0.06645 -0.14544 2.29031 D21 -2.91411 -0.00182 -0.15985 0.04830 -0.11149 -3.02560 D22 0.23958 -0.00162 -0.18467 0.05758 -0.12702 0.11255 D23 1.30764 0.00161 -0.17538 0.05797 -0.11738 1.19026 D24 -1.82186 0.00181 -0.20019 0.06726 -0.13291 -1.95477 Item Value Threshold Converged? Maximum Force 0.006989 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.166303 0.001800 NO RMS Displacement 0.045390 0.001200 NO Predicted change in Energy=-7.126385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025321 0.019609 -0.015319 2 6 0 0.023220 0.017919 1.516628 3 6 0 1.476954 -0.078039 2.074780 4 5 0 1.477318 -0.034117 3.636910 5 1 0 0.843557 0.821773 4.181714 6 1 0 2.064503 -0.798425 4.337998 7 1 0 1.982067 -0.952067 1.645488 8 1 0 2.021512 0.812839 1.718782 9 1 0 -0.568977 -0.827283 1.892706 10 1 0 -0.444907 0.929859 1.906902 11 1 0 -1.055351 0.085065 -0.386209 12 1 0 0.532250 0.870930 -0.424641 13 1 0 0.418173 -0.895503 -0.425658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532717 0.000000 3 C 2.575825 1.560155 0.000000 4 B 3.949631 2.571518 1.562748 0.000000 5 H 4.360447 2.902037 2.376978 1.196249 0.000000 6 H 4.897746 3.576784 2.446697 1.191838 2.034743 7 H 2.780655 2.189649 1.096976 2.250147 3.297750 8 H 2.797471 2.160078 1.103151 2.166263 2.730144 9 H 2.157162 1.098407 2.186401 2.803334 3.155027 10 H 2.167843 1.096855 2.176600 2.759914 2.616599 11 H 1.096726 2.188290 3.534917 4.755429 5.001451 12 H 1.096894 2.180656 2.835509 4.267137 4.617123 13 H 1.096583 2.182384 2.835745 4.285817 4.935368 6 7 8 9 10 6 H 0.000000 7 H 2.698149 0.000000 8 H 3.075437 1.766868 0.000000 9 H 3.593814 2.566031 3.070974 0.000000 10 H 3.897991 3.082237 2.476348 1.761574 0.000000 11 H 5.729937 3.798598 3.798385 2.502478 2.518865 12 H 5.274208 3.116203 2.610658 3.076804 2.528715 13 H 5.041055 2.595883 3.176122 2.520700 3.085075 11 12 13 11 H 0.000000 12 H 1.771874 0.000000 13 H 1.770408 1.770113 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.846166 0.104019 0.013570 2 6 0 -0.447699 -0.513946 -0.094273 3 6 0 0.692082 0.539099 0.067213 4 5 0 2.095611 -0.143974 -0.008262 5 1 0 2.289424 -1.119758 0.656038 6 1 0 2.999458 0.233702 -0.687158 7 1 0 0.546235 1.356340 -0.649866 8 1 0 0.590759 0.976111 1.075030 9 1 0 -0.350162 -1.011253 -1.068783 10 1 0 -0.321578 -1.290198 0.670330 11 1 0 -2.631593 -0.652162 -0.105185 12 1 0 -1.988869 0.584015 0.989488 13 1 0 -2.001030 0.868045 -0.757647 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8074389 3.7914484 3.5368017 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.4176620947 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.21D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999899 -0.014063 0.000962 0.001933 Ang= -1.63 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.002818 -0.000446 -0.001330 Ang= 0.36 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.570164389 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0105 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 -0.000392168 0.000161300 0.000113948 2 6 0.005093563 -0.000454843 -0.001630220 3 6 -0.007993003 -0.001660014 -0.000498192 4 5 0.000812728 0.002405398 -0.000075875 5 1 -0.001148881 0.001600818 0.000987405 6 1 0.002319042 -0.002848012 0.000187632 7 1 0.001091284 0.000176818 0.000339879 8 1 0.001423854 0.000438457 0.000111520 9 1 -0.000605029 0.000537436 0.000247825 10 1 -0.000899196 -0.000357983 0.000108137 11 1 0.000017643 0.000017880 0.000303220 12 1 0.000113033 0.000008274 -0.000119298 13 1 0.000167132 -0.000025530 -0.000075981 ------------------------------------------------------------------- Cartesian Forces: Max 0.007993003 RMS 0.001798262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005145725 RMS 0.001196665 Search for a local minimum. Step number 10 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 DE= -8.25D-05 DEPred=-7.13D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 4.7740D-01 1.4102D+00 Trust test= 1.16D+00 RLast= 4.70D-01 DXMaxT set to 4.77D-01 ITU= 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00239 0.03329 0.03441 Eigenvalues --- 0.03754 0.04582 0.05364 0.05500 0.05748 Eigenvalues --- 0.08341 0.09492 0.12234 0.12512 0.14726 Eigenvalues --- 0.16008 0.16165 0.16612 0.16835 0.22832 Eigenvalues --- 0.24827 0.26739 0.28001 0.30283 0.31527 Eigenvalues --- 0.34612 0.34738 0.34805 0.34813 0.34816 Eigenvalues --- 0.34920 0.35250 7.00003 RFO step: Lambda=-3.45819303D-05 EMin= 8.54673824D-07 Quartic linear search produced a step of 0.79399. Iteration 1 RMS(Cart)= 0.07076917 RMS(Int)= 0.04475148 Iteration 2 RMS(Cart)= 0.04783422 RMS(Int)= 0.00270010 Iteration 3 RMS(Cart)= 0.00280374 RMS(Int)= 0.00024577 Iteration 4 RMS(Cart)= 0.00000781 RMS(Int)= 0.00024568 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89641 -0.00022 -0.00053 -0.00166 -0.00219 2.89422 R2 2.07251 -0.00012 0.00010 -0.00009 0.00002 2.07253 R3 2.07283 0.00011 0.00031 0.00077 0.00109 2.07392 R4 2.07224 0.00012 0.00019 0.00053 0.00071 2.07296 R5 2.94827 -0.00289 0.00165 0.00107 0.00272 2.95099 R6 2.07569 -0.00000 -0.00020 -0.00010 -0.00029 2.07539 R7 2.07276 0.00012 -0.00065 -0.00080 -0.00145 2.07131 R8 2.95316 0.00113 -0.00245 -0.00271 -0.00516 2.94801 R9 2.07298 0.00023 -0.00011 -0.00006 -0.00017 2.07281 R10 2.08465 0.00102 0.00183 0.00264 0.00447 2.08912 R11 2.26058 0.00220 -0.00186 -0.00028 -0.00214 2.25844 R12 2.25225 0.00308 -0.00428 -0.00338 -0.00766 2.24459 A1 1.94746 -0.00042 0.00179 0.00062 0.00240 1.94986 A2 1.93664 0.00017 0.00039 0.00159 0.00197 1.93861 A3 1.93937 0.00009 0.00030 0.00102 0.00132 1.94068 A4 1.88062 0.00013 -0.00096 -0.00121 -0.00217 1.87844 A5 1.87874 0.00018 -0.00131 -0.00163 -0.00294 1.87580 A6 1.87807 -0.00013 -0.00036 -0.00058 -0.00094 1.87713 A7 1.96834 0.00016 0.00134 0.00101 0.00237 1.97070 A8 1.90285 0.00002 0.00071 0.00157 0.00227 1.90513 A9 1.91899 -0.00025 0.00292 0.00399 0.00691 1.92590 A10 1.90980 0.00011 -0.00309 -0.00326 -0.00635 1.90345 A11 1.89813 0.00036 -0.00481 -0.00570 -0.01052 1.88761 A12 1.86276 -0.00043 0.00302 0.00244 0.00538 1.86814 A13 1.93489 0.00515 0.01117 0.01486 0.02543 1.96031 A14 1.91564 -0.00092 0.00599 0.00780 0.01287 1.92851 A15 1.87009 -0.00060 0.00006 -0.00115 -0.00069 1.86940 A16 1.99706 -0.00214 0.00687 0.01007 0.01592 2.01298 A17 1.87525 -0.00186 -0.02053 -0.02657 -0.04690 1.82835 A18 1.86487 0.00022 -0.00498 -0.00757 -0.01248 1.85240 A19 2.06602 0.00148 -0.00776 -0.01023 -0.01836 2.04767 A20 2.17742 -0.00300 0.01413 0.01769 0.03146 2.20888 A21 2.03973 0.00152 -0.00608 -0.00738 -0.01382 2.02591 D1 3.13909 -0.00005 0.00031 0.00043 0.00074 3.13982 D2 1.01404 -0.00031 0.00284 0.00279 0.00564 1.01968 D3 -1.02247 0.00035 -0.00286 -0.00333 -0.00620 -1.02867 D4 -1.04665 -0.00005 0.00055 0.00040 0.00095 -1.04571 D5 3.11148 -0.00031 0.00308 0.00276 0.00585 3.11734 D6 1.07497 0.00034 -0.00261 -0.00336 -0.00598 1.06898 D7 1.04217 -0.00005 0.00056 0.00139 0.00194 1.04412 D8 -1.08287 -0.00031 0.00309 0.00375 0.00685 -1.07603 D9 -3.11939 0.00034 -0.00261 -0.00237 -0.00499 -3.12438 D10 3.11263 -0.00013 -0.00846 -0.01287 -0.02151 3.09112 D11 -0.94743 0.00022 0.01279 0.01718 0.03015 -0.91728 D12 1.07136 -0.00033 0.01003 0.01163 0.02164 1.09300 D13 -1.04944 0.00008 -0.00884 -0.01250 -0.02153 -1.07097 D14 1.17369 0.00043 0.01241 0.01755 0.03013 1.20382 D15 -3.09071 -0.00012 0.00965 0.01200 0.02162 -3.06909 D16 0.97923 -0.00018 -0.00966 -0.01457 -0.02439 0.95485 D17 -3.08082 0.00017 0.01159 0.01547 0.02727 -3.05355 D18 -1.06204 -0.00037 0.00883 0.00992 0.01876 -1.04328 D19 -0.84784 0.00009 0.14924 0.18324 0.33283 -0.51502 D20 2.29031 0.00020 0.17040 0.20835 0.37909 2.66940 D21 -3.02560 -0.00122 0.12724 0.15274 0.27979 -2.74581 D22 0.11255 -0.00111 0.14840 0.17785 0.32606 0.43861 D23 1.19026 0.00107 0.14352 0.17439 0.31776 1.50802 D24 -1.95477 0.00118 0.16468 0.19950 0.36402 -1.59075 Item Value Threshold Converged? Maximum Force 0.005146 0.000450 NO RMS Force 0.001197 0.000300 NO Maximum Displacement 0.450828 0.001800 NO RMS Displacement 0.116216 0.001200 NO Predicted change in Energy=-1.457643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024848 0.033303 -0.021203 2 6 0 0.013282 0.035511 1.509878 3 6 0 1.456938 -0.128020 2.082328 4 5 0 1.488665 -0.051675 3.640155 5 1 0 0.653361 0.616018 4.173775 6 1 0 2.287596 -0.559858 4.357298 7 1 0 1.946020 -1.007264 1.645422 8 1 0 2.041499 0.747773 1.745514 9 1 0 -0.616780 -0.781053 1.887236 10 1 0 -0.404938 0.970487 1.900163 11 1 0 -1.047046 0.147386 -0.401887 12 1 0 0.576380 0.854353 -0.432108 13 1 0 0.374867 -0.904403 -0.426489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531557 0.000000 3 C 2.578092 1.561597 0.000000 4 B 3.962762 2.592766 1.560018 0.000000 5 H 4.289215 2.800542 2.360821 1.195115 0.000000 6 H 4.987034 3.692529 2.460073 1.187785 2.021655 7 H 2.782937 2.200279 1.096886 2.258601 3.270868 8 H 2.810969 2.162523 1.105517 2.129414 2.800131 9 H 2.157707 1.098251 2.182847 2.835069 2.965355 10 H 2.171274 1.096089 2.169443 2.767331 2.532777 11 H 1.096734 2.188986 3.537953 4.775726 4.903844 12 H 1.097470 2.181488 2.839512 4.270418 4.612687 13 H 1.096961 2.182591 2.840390 4.301777 4.853007 6 7 8 9 10 6 H 0.000000 7 H 2.769678 0.000000 8 H 2.931190 1.760480 0.000000 9 H 3.819101 2.584104 3.069828 0.000000 10 H 3.953379 3.082758 2.461417 1.764352 0.000000 11 H 5.854048 3.805672 3.809319 2.507432 2.527693 12 H 5.278888 3.107678 2.626779 3.078562 2.532975 13 H 5.163512 2.602291 3.197648 2.520299 3.088142 11 12 13 11 H 0.000000 12 H 1.770940 0.000000 13 H 1.768815 1.770272 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.849347 0.117629 0.022338 2 6 0 -0.459861 -0.517934 -0.082818 3 6 0 0.696237 0.525666 0.030858 4 5 0 2.104660 -0.144164 -0.005598 5 1 0 2.194027 -1.257041 0.420801 6 1 0 3.115841 0.354557 -0.379260 7 1 0 0.546884 1.343720 -0.684432 8 1 0 0.626477 0.980089 1.036244 9 1 0 -0.375627 -1.043236 -1.043609 10 1 0 -0.322653 -1.266793 0.705721 11 1 0 -2.645788 -0.631669 -0.061675 12 1 0 -1.976534 0.631459 0.983713 13 1 0 -2.008100 0.857564 -0.771776 --------------------------------------------------------------------- Rotational constants (GHZ): 24.2391178 3.7774877 3.5010419 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.3677627167 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.001343 0.000293 0.002970 Ang= -0.38 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.570105939 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0104 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 -0.000863562 0.000681181 -0.000312502 2 6 0.009192143 -0.002797160 -0.001686014 3 6 -0.012625784 0.000092166 -0.000882563 4 5 -0.002027735 0.003554391 -0.000005900 5 1 -0.001706363 0.001775843 0.002160325 6 1 0.005237321 -0.003959682 -0.000612701 7 1 0.002127912 -0.000052472 0.000773297 8 1 0.002966033 0.000089801 -0.000086454 9 1 -0.000859237 0.000989709 0.000419343 10 1 -0.001760004 -0.000326282 -0.000077297 11 1 -0.000040230 0.000086625 0.000282949 12 1 0.000084848 -0.000175020 -0.000057035 13 1 0.000274659 0.000040901 0.000084553 ------------------------------------------------------------------- Cartesian Forces: Max 0.012625784 RMS 0.002982380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008234903 RMS 0.002165110 Search for a local minimum. Step number 11 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 DE= 5.84D-05 DEPred=-1.46D-04 R=-4.01D-01 Trust test=-4.01D-01 RLast= 8.27D-01 DXMaxT set to 2.39D-01 ITU= -1 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00237 0.00239 0.00643 0.03373 Eigenvalues --- 0.03470 0.04343 0.05336 0.05361 0.05735 Eigenvalues --- 0.08370 0.08974 0.09757 0.12277 0.13102 Eigenvalues --- 0.14952 0.16015 0.16204 0.17181 0.20169 Eigenvalues --- 0.22996 0.25526 0.28033 0.30300 0.31421 Eigenvalues --- 0.34605 0.34650 0.34748 0.34807 0.34813 Eigenvalues --- 0.34820 0.35095 2.57289 RFO step: Lambda=-5.71963491D-04 EMin= 6.49628772D-04 Quartic linear search produced a step of -0.53752. Iteration 1 RMS(Cart)= 0.07263666 RMS(Int)= 0.01396784 Iteration 2 RMS(Cart)= 0.01194480 RMS(Int)= 0.00040852 Iteration 3 RMS(Cart)= 0.00026549 RMS(Int)= 0.00031728 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00031728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89422 0.00001 0.00118 -0.04328 -0.04210 2.85212 R2 2.07253 -0.00005 -0.00001 -0.00801 -0.00802 2.06451 R3 2.07392 -0.00006 -0.00059 0.01481 0.01423 2.08815 R4 2.07296 0.00003 -0.00038 0.01128 0.01089 2.08385 R5 2.95099 -0.00524 -0.00146 -0.03338 -0.03485 2.91614 R6 2.07539 -0.00010 0.00016 0.00656 0.00672 2.08211 R7 2.07131 0.00037 0.00078 -0.00015 0.00063 2.07194 R8 2.94801 0.00164 0.00277 0.00570 0.00847 2.95648 R9 2.07281 0.00068 0.00009 0.00068 0.00077 2.07358 R10 2.08912 0.00167 -0.00240 0.01488 0.01248 2.10160 R11 2.25844 0.00315 0.00115 0.07656 0.07771 2.33615 R12 2.24459 0.00485 0.00412 0.07042 0.07454 2.31913 A1 1.94986 -0.00036 -0.00129 -0.05945 -0.06029 1.88957 A2 1.93861 0.00018 -0.00106 0.04253 0.04110 1.97972 A3 1.94068 -0.00013 -0.00071 0.02725 0.02594 1.96662 A4 1.87844 0.00013 0.00117 -0.00138 0.00042 1.87886 A5 1.87580 0.00031 0.00158 -0.00187 -0.00010 1.87569 A6 1.87713 -0.00012 0.00051 -0.00753 -0.00821 1.86892 A7 1.97070 0.00055 -0.00127 -0.02306 -0.02424 1.94646 A8 1.90513 0.00008 -0.00122 0.02341 0.02226 1.92739 A9 1.92590 -0.00081 -0.00372 0.01996 0.01633 1.94223 A10 1.90345 0.00000 0.00342 0.02491 0.02841 1.93185 A11 1.88761 0.00077 0.00566 0.00711 0.01288 1.90048 A12 1.86814 -0.00065 -0.00289 -0.05443 -0.05722 1.81092 A13 1.96031 0.00823 -0.01367 0.01882 0.00491 1.96522 A14 1.92851 -0.00162 -0.00692 0.00391 -0.00363 1.92488 A15 1.86940 -0.00006 0.00037 -0.03280 -0.03280 1.83660 A16 2.01298 -0.00408 -0.00856 0.05816 0.04976 2.06275 A17 1.82835 -0.00277 0.02521 -0.02814 -0.00294 1.82541 A18 1.85240 -0.00002 0.00671 -0.03298 -0.02660 1.82579 A19 2.04767 0.00463 0.00987 -0.04032 -0.03089 2.01677 A20 2.20888 -0.00733 -0.01691 0.04028 0.02293 2.23181 A21 2.02591 0.00269 0.00743 0.00147 0.00846 2.03437 D1 3.13982 -0.00011 -0.00040 0.00049 0.00022 3.14005 D2 1.01968 -0.00054 -0.00303 -0.03246 -0.03538 0.98430 D3 -1.02867 0.00067 0.00333 0.00808 0.01152 -1.01715 D4 -1.04571 -0.00007 -0.00051 -0.01242 -0.01338 -1.05909 D5 3.11734 -0.00050 -0.00315 -0.04537 -0.04899 3.06835 D6 1.06898 0.00072 0.00322 -0.00483 -0.00208 1.06690 D7 1.04412 -0.00018 -0.00104 0.02456 0.02387 1.06799 D8 -1.07603 -0.00061 -0.00368 -0.00839 -0.01173 -1.08775 D9 -3.12438 0.00061 0.00268 0.03215 0.03517 -3.08920 D10 3.09112 0.00007 0.01156 -0.05585 -0.04412 3.04700 D11 -0.91728 0.00001 -0.01621 0.04286 0.02635 -0.89092 D12 1.09300 -0.00088 -0.01163 -0.01253 -0.02403 1.06897 D13 -1.07097 0.00055 0.01157 -0.02375 -0.01200 -1.08297 D14 1.20382 0.00048 -0.01619 0.07496 0.05848 1.26229 D15 -3.06909 -0.00041 -0.01162 0.01958 0.00809 -3.06100 D16 0.95485 0.00020 0.01311 -0.07108 -0.05781 0.89704 D17 -3.05355 0.00013 -0.01466 0.02764 0.01267 -3.04088 D18 -1.04328 -0.00076 -0.01008 -0.02775 -0.03771 -1.08099 D19 -0.51502 -0.00045 -0.17890 0.02051 -0.15816 -0.67317 D20 2.66940 -0.00036 -0.20377 -0.02143 -0.22496 2.44444 D21 -2.74581 -0.00209 -0.15039 -0.05389 -0.20464 -2.95045 D22 0.43861 -0.00199 -0.17526 -0.09583 -0.27144 0.16717 D23 1.50802 0.00191 -0.17080 -0.02563 -0.19632 1.31170 D24 -1.59075 0.00201 -0.19567 -0.06757 -0.26312 -1.85387 Item Value Threshold Converged? Maximum Force 0.008235 0.000450 NO RMS Force 0.002165 0.000300 NO Maximum Displacement 0.340992 0.001800 NO RMS Displacement 0.079350 0.001200 NO Predicted change in Energy=-4.132454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007219 0.033471 0.003016 2 6 0 0.015460 0.002683 1.511956 3 6 0 1.448379 -0.136405 2.067589 4 5 0 1.500616 -0.035154 3.627936 5 1 0 0.738736 0.796463 4.134136 6 1 0 2.186196 -0.694718 4.403210 7 1 0 1.963627 -0.976553 1.585176 8 1 0 1.989354 0.767079 1.709994 9 1 0 -0.626858 -0.811759 1.883556 10 1 0 -0.441502 0.906993 1.930944 11 1 0 -1.028115 0.131027 -0.331805 12 1 0 0.577965 0.878670 -0.422321 13 1 0 0.413922 -0.889238 -0.443307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509276 0.000000 3 C 2.523541 1.543156 0.000000 4 B 3.921095 2.585438 1.564501 0.000000 5 H 4.264203 2.833557 2.375805 1.236238 0.000000 6 H 4.963860 3.682093 2.512213 1.227231 2.095510 7 H 2.711256 2.181655 1.097293 2.296406 3.337834 8 H 2.716765 2.125977 1.112120 2.135637 2.727887 9 H 2.157058 1.101805 2.190109 2.858692 3.084856 10 H 2.163631 1.096423 2.163099 2.745768 2.501846 11 H 1.092492 2.122493 3.458559 4.701239 4.848628 12 H 1.105000 2.196632 2.826243 4.253345 4.560034 13 H 1.102725 2.185714 2.818059 4.299463 4.888770 6 7 8 9 10 6 H 0.000000 7 H 2.840824 0.000000 8 H 3.070669 1.748283 0.000000 9 H 3.778310 2.612815 3.060623 0.000000 10 H 3.947451 3.074401 2.444883 1.729367 0.000000 11 H 5.782215 3.721837 3.698462 2.440836 2.462980 12 H 5.324257 3.064630 2.559539 3.102615 2.564756 13 H 5.164060 2.554203 3.140394 2.550200 3.097622 11 12 13 11 H 0.000000 12 H 1.773882 0.000000 13 H 1.769985 1.775626 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.817058 0.116503 0.035344 2 6 0 -0.455549 -0.517324 -0.114556 3 6 0 0.673134 0.525340 0.027772 4 5 0 2.096608 -0.123606 0.011828 5 1 0 2.197551 -1.202360 0.607132 6 1 0 3.110376 0.297224 -0.537054 7 1 0 0.486183 1.381035 -0.633202 8 1 0 0.563860 0.935695 1.055623 9 1 0 -0.380242 -1.043135 -1.079867 10 1 0 -0.301890 -1.310228 0.626952 11 1 0 -2.572556 -0.664793 -0.075728 12 1 0 -1.972735 0.595744 1.018766 13 1 0 -2.016750 0.881737 -0.733124 --------------------------------------------------------------------- Rotational constants (GHZ): 23.8950018 3.8458990 3.5709295 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.8321215897 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 4.81D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999974 -0.007191 0.000547 -0.000308 Ang= -0.83 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 -0.005638 -0.000020 -0.003180 Ang= -0.74 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.567477557 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0107 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 -0.006176096 0.000287128 -0.013564114 2 6 0.003768385 -0.002124258 0.009742413 3 6 0.001400876 0.005135651 0.002621615 4 5 -0.005233859 0.002523952 0.013372806 5 1 0.010474449 -0.009275026 -0.004077683 6 1 -0.004802615 0.006306734 -0.011236451 7 1 0.000520102 -0.002257965 0.004260114 8 1 0.001106089 -0.001620944 0.002586890 9 1 0.002882886 -0.001589230 -0.003006859 10 1 0.000816803 0.002730304 -0.002339173 11 1 -0.001873254 0.000399309 -0.006315414 12 1 -0.001919201 -0.002992718 0.004752944 13 1 -0.000964565 0.002477062 0.003202911 ------------------------------------------------------------------- Cartesian Forces: Max 0.013564114 RMS 0.005427259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014364730 RMS 0.004487620 Search for a local minimum. Step number 12 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.07413584 RMS(Int)= 0.01355879 Iteration 2 RMS(Cart)= 0.01057151 RMS(Int)= 0.00023956 Iteration 3 RMS(Cart)= 0.00026126 RMS(Int)= 0.00000007 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 9 8 12 11 10 DE= 5.84D-05 DEPred=-4.13D-04 R=-1.41D-01 Trust test=-1.41D-01 RLast= 8.27D-01 DXMaxT set to 1.19D-01 ITU= -1 -1 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53752. Iteration 1 RMS(Cart)= 0.06398235 RMS(Int)= 0.00462213 Iteration 2 RMS(Cart)= 0.00492523 RMS(Int)= 0.00028397 Iteration 3 RMS(Cart)= 0.00002447 RMS(Int)= 0.00028291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89422 0.00001 0.00118 0.00000 -0.04093 2.85330 R2 2.07253 -0.00005 -0.00001 0.00000 -0.00802 2.06450 R3 2.07392 -0.00006 -0.00059 0.00000 0.01364 2.08756 R4 2.07296 0.00003 -0.00038 0.00000 0.01051 2.08346 R5 2.95099 -0.00524 -0.00146 0.00000 -0.03631 2.91468 R6 2.07539 -0.00010 0.00016 0.00000 0.00687 2.08227 R7 2.07131 0.00037 0.00078 0.00000 0.00141 2.07272 R8 2.94801 0.00164 0.00277 0.00000 0.01124 2.95925 R9 2.07281 0.00068 0.00009 0.00000 0.00086 2.07367 R10 2.08912 0.00167 -0.00240 0.00000 0.01007 2.09920 R11 2.25844 0.00315 0.00115 0.00000 0.07887 2.33730 R12 2.24459 0.00485 0.00412 0.00000 0.07866 2.32325 A1 1.94986 -0.00036 -0.00129 0.00000 -0.06160 1.88826 A2 1.93861 0.00018 -0.00106 0.00000 0.04007 1.97868 A3 1.94068 -0.00013 -0.00071 0.00000 0.02526 1.96594 A4 1.87844 0.00013 0.00117 0.00000 0.00157 1.88001 A5 1.87580 0.00031 0.00158 0.00000 0.00146 1.87726 A6 1.87713 -0.00012 0.00051 0.00000 -0.00765 1.86948 A7 1.97070 0.00055 -0.00127 0.00000 -0.02550 1.94520 A8 1.90513 0.00008 -0.00122 0.00000 0.02107 1.92619 A9 1.92590 -0.00081 -0.00372 0.00000 0.01266 1.93856 A10 1.90345 0.00000 0.00342 0.00000 0.03182 1.93526 A11 1.88761 0.00077 0.00566 0.00000 0.01851 1.90612 A12 1.86814 -0.00065 -0.00289 0.00000 -0.06011 1.80803 A13 1.96031 0.00823 -0.01367 0.00000 -0.00795 1.95236 A14 1.92851 -0.00162 -0.00692 0.00000 -0.00936 1.91915 A15 1.86940 -0.00006 0.00037 0.00000 -0.03250 1.83690 A16 2.01298 -0.00408 -0.00856 0.00000 0.04181 2.05479 A17 1.82835 -0.00277 0.02521 0.00000 0.02183 1.85018 A18 1.85240 -0.00002 0.00671 0.00000 -0.02052 1.83187 A19 2.04767 0.00463 0.00987 0.00000 -0.02140 2.02627 A20 2.20888 -0.00733 -0.01691 0.00000 0.00565 2.21453 A21 2.02591 0.00269 0.00743 0.00000 0.01552 2.04143 D1 3.13982 -0.00011 -0.00040 0.00000 -0.00018 3.13964 D2 1.01968 -0.00054 -0.00303 0.00000 -0.03842 0.98126 D3 -1.02867 0.00067 0.00333 0.00000 0.01487 -1.01380 D4 -1.04571 -0.00007 -0.00051 0.00000 -0.01388 -1.05959 D5 3.11734 -0.00050 -0.00315 0.00000 -0.05212 3.06521 D6 1.06898 0.00072 0.00322 0.00000 0.00117 1.07015 D7 1.04412 -0.00018 -0.00104 0.00000 0.02280 1.06692 D8 -1.07603 -0.00061 -0.00368 0.00000 -0.01544 -1.09146 D9 -3.12438 0.00061 0.00268 0.00000 0.03786 -3.08652 D10 3.09112 0.00007 0.01156 0.00000 -0.03250 3.05862 D11 -0.91728 0.00001 -0.01621 0.00000 0.01008 -0.90719 D12 1.09300 -0.00088 -0.01163 0.00000 -0.03568 1.05731 D13 -1.07097 0.00055 0.01157 0.00000 -0.00037 -1.07134 D14 1.20382 0.00048 -0.01619 0.00000 0.04222 1.24603 D15 -3.06909 -0.00041 -0.01162 0.00000 -0.00355 -3.07264 D16 0.95485 0.00020 0.01311 0.00000 -0.04461 0.91024 D17 -3.05355 0.00013 -0.01466 0.00000 -0.00202 -3.05558 D18 -1.04328 -0.00076 -0.01008 0.00000 -0.04779 -1.09107 D19 -0.51502 -0.00045 -0.17890 0.00000 -0.33744 -0.85245 D20 2.66940 -0.00036 -0.20377 0.00000 -0.42910 2.24030 D21 -2.74581 -0.00209 -0.15039 0.00000 -0.35444 -3.10025 D22 0.43861 -0.00199 -0.17526 0.00000 -0.44610 -0.00749 D23 1.50802 0.00191 -0.17080 0.00000 -0.36735 1.14067 D24 -1.59075 0.00201 -0.19567 0.00000 -0.45901 -2.04976 Item Value Threshold Converged? Maximum Force 0.014365 0.000450 NO RMS Force 0.004488 0.000300 NO Maximum Displacement 0.256818 0.001800 NO RMS Displacement 0.064480 0.001200 NO Predicted change in Energy=-2.229651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005999 0.026462 0.006295 2 6 0 0.021304 -0.008264 1.515717 3 6 0 1.459715 -0.109958 2.063047 4 5 0 1.496032 -0.026484 3.626367 5 1 0 0.857227 0.901600 4.136644 6 1 0 2.050293 -0.810237 4.394464 7 1 0 1.984519 -0.946186 1.584026 8 1 0 1.977258 0.801656 1.695497 9 1 0 -0.599688 -0.839590 1.886425 10 1 0 -0.462537 0.882053 1.935574 11 1 0 -1.033424 0.096429 -0.322694 12 1 0 0.551563 0.888377 -0.417738 13 1 0 0.436737 -0.883299 -0.443543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509899 0.000000 3 C 2.522326 1.542381 0.000000 4 B 3.915089 2.574878 1.565968 0.000000 5 H 4.306999 2.897564 2.384543 1.236848 0.000000 6 H 4.912762 3.612082 2.504930 1.229409 2.102442 7 H 2.711056 2.176827 1.097341 2.292516 3.346783 8 H 2.709278 2.124628 1.110848 2.155378 2.687686 9 H 2.156801 1.101888 2.191962 2.842636 3.196534 10 H 2.161870 1.096835 2.166885 2.742300 2.566489 11 H 1.092488 2.122066 3.456891 4.691304 4.910046 12 H 1.104690 2.196221 2.824129 4.252502 4.564646 13 H 1.102522 2.185628 2.815588 4.291900 4.933638 6 7 8 9 10 6 H 0.000000 7 H 2.814492 0.000000 8 H 3.144512 1.751408 0.000000 9 H 3.648770 2.604023 3.061174 0.000000 10 H 3.901833 3.074757 2.452896 1.727796 0.000000 11 H 5.708146 3.718953 3.692511 2.438127 2.458229 12 H 5.318718 3.070186 2.550663 3.101679 2.562521 13 H 5.100511 2.551592 3.128541 2.550458 3.096023 11 12 13 11 H 0.000000 12 H 1.774373 0.000000 13 H 1.770832 1.775581 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.815710 0.108393 0.030630 2 6 0 -0.448853 -0.515892 -0.116897 3 6 0 0.670570 0.533131 0.042420 4 5 0 2.092540 -0.122024 0.010337 5 1 0 2.254858 -1.106001 0.741936 6 1 0 3.041787 0.209218 -0.697233 7 1 0 0.484944 1.383454 -0.625899 8 1 0 0.544484 0.941462 1.067774 9 1 0 -0.366552 -1.034048 -1.085865 10 1 0 -0.299901 -1.317029 0.617296 11 1 0 -2.564636 -0.677314 -0.093077 12 1 0 -1.979433 0.576462 1.017771 13 1 0 -2.014291 0.880130 -0.731303 --------------------------------------------------------------------- Rotational constants (GHZ): 23.6650735 3.8511568 3.5909100 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.8510264388 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 4.91D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.001972 0.000269 -0.002130 Ang= -0.33 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 0.005211 -0.000410 -0.001749 Ang= 0.63 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.567384705 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0107 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 -0.005940896 0.000026354 -0.013260256 2 6 0.001492158 -0.001344512 0.009940145 3 6 0.004338728 0.005229328 0.002534947 4 5 -0.004371934 0.002191617 0.013125695 5 1 0.008906769 -0.011097658 -0.004594616 6 1 -0.004151395 0.008378826 -0.010704052 7 1 -0.000128956 -0.002428364 0.004143158 8 1 0.000379846 -0.001846100 0.002590865 9 1 0.003112491 -0.001722045 -0.003085173 10 1 0.001147607 0.002864724 -0.002263096 11 1 -0.001884279 0.000337278 -0.006296965 12 1 -0.001825719 -0.002984592 0.004707355 13 1 -0.001074421 0.002395143 0.003161994 ------------------------------------------------------------------- Cartesian Forces: Max 0.013260256 RMS 0.005437638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014823398 RMS 0.004389165 Search for a local minimum. Step number 13 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 12 13 10 ITU= 0 -1 -1 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91323. Iteration 1 RMS(Cart)= 0.04194271 RMS(Int)= 0.00118937 Iteration 2 RMS(Cart)= 0.00148894 RMS(Int)= 0.00003899 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00003891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85330 0.01179 0.03938 0.00000 0.03938 2.89267 R2 2.06450 0.00371 0.00731 0.00000 0.00731 2.07182 R3 2.08756 -0.00504 -0.01345 0.00000 -0.01345 2.07411 R4 2.08346 -0.00369 -0.01025 0.00000 -0.01025 2.07321 R5 2.91468 0.00713 0.03067 0.00000 0.03067 2.94535 R6 2.08227 -0.00149 -0.00601 0.00000 -0.00601 2.07626 R7 2.07272 0.00095 0.00004 0.00000 0.00004 2.07275 R8 2.95925 -0.00219 -0.00556 0.00000 -0.00556 2.95369 R9 2.07367 -0.00002 -0.00063 0.00000 -0.00063 2.07304 R10 2.09920 -0.00220 -0.01328 0.00000 -0.01328 2.08591 R11 2.33730 -0.01482 -0.07006 0.00000 -0.07006 2.26724 R12 2.32325 -0.01390 -0.06484 0.00000 -0.06484 2.25841 A1 1.88826 0.00923 0.05406 0.00000 0.05403 1.94229 A2 1.97868 -0.00536 -0.03839 0.00000 -0.03837 1.94031 A3 1.96594 -0.00310 -0.02427 0.00000 -0.02422 1.94172 A4 1.88001 -0.00159 0.00055 0.00000 0.00050 1.88051 A5 1.87726 -0.00212 0.00135 0.00000 0.00134 1.87860 A6 1.86948 0.00297 0.00785 0.00000 0.00795 1.87743 A7 1.94520 0.00941 0.02113 0.00000 0.02112 1.96632 A8 1.92619 -0.00393 -0.02132 0.00000 -0.02132 1.90487 A9 1.93856 -0.00404 -0.01787 0.00000 -0.01788 1.92068 A10 1.93526 -0.00339 -0.02325 0.00000 -0.02326 1.91200 A11 1.90612 -0.00231 -0.00729 0.00000 -0.00730 1.89881 A12 1.80803 0.00362 0.04998 0.00000 0.04997 1.85800 A13 1.95236 0.00492 -0.01596 0.00000 -0.01587 1.93650 A14 1.91915 -0.00026 -0.00320 0.00000 -0.00304 1.91611 A15 1.83690 0.00086 0.03031 0.00000 0.03032 1.86722 A16 2.05479 -0.00493 -0.05272 0.00000 -0.05266 2.00213 A17 1.85018 -0.00177 0.02289 0.00000 0.02286 1.87304 A18 1.83187 0.00146 0.03014 0.00000 0.03011 1.86199 A19 2.02627 0.00464 0.03631 0.00000 0.03633 2.06260 A20 2.21453 -0.00518 -0.03389 0.00000 -0.03386 2.18066 A21 2.04143 0.00061 -0.00155 0.00000 -0.00153 2.03990 D1 3.13964 -0.00024 -0.00050 0.00000 -0.00051 3.13913 D2 0.98126 0.00029 0.02994 0.00000 0.02993 1.01119 D3 -1.01380 0.00055 -0.00792 0.00000 -0.00793 -1.02173 D4 -1.05959 0.00072 0.01182 0.00000 0.01185 -1.04774 D5 3.06521 0.00125 0.04226 0.00000 0.04230 3.10751 D6 1.07015 0.00150 0.00440 0.00000 0.00444 1.07459 D7 1.06692 -0.00179 -0.02260 0.00000 -0.02263 1.04429 D8 -1.09146 -0.00126 0.00784 0.00000 0.00781 -1.08365 D9 -3.08652 -0.00101 -0.03002 0.00000 -0.03005 -3.11656 D10 3.05862 0.00131 0.04932 0.00000 0.04932 3.10794 D11 -0.90719 -0.00147 -0.03674 0.00000 -0.03674 -0.94393 D12 1.05731 0.00053 0.01282 0.00000 0.01281 1.07013 D13 -1.07134 0.00053 0.02000 0.00000 0.02000 -1.05134 D14 1.24603 -0.00225 -0.06607 0.00000 -0.06606 1.17997 D15 -3.07264 -0.00025 -0.01650 0.00000 -0.01651 -3.08916 D16 0.91024 0.00172 0.06301 0.00000 0.06301 0.97325 D17 -3.05558 -0.00107 -0.02305 0.00000 -0.02305 -3.07862 D18 -1.09107 0.00094 0.02651 0.00000 0.02650 -1.06457 D19 -0.85245 -0.00151 0.00421 0.00000 0.00415 -0.84830 D20 2.24030 0.00014 0.04567 0.00000 0.04561 2.28591 D21 -3.10025 -0.00141 0.06817 0.00000 0.06825 -3.03200 D22 -0.00749 0.00023 0.10963 0.00000 0.10971 0.10221 D23 1.14067 0.00094 0.04529 0.00000 0.04527 1.18594 D24 -2.04976 0.00259 0.08675 0.00000 0.08673 -1.96304 Item Value Threshold Converged? Maximum Force 0.014823 0.000450 NO RMS Force 0.004389 0.000300 NO Maximum Displacement 0.133250 0.001800 NO RMS Displacement 0.041764 0.001200 NO Predicted change in Energy=-1.672526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023948 0.018173 -0.012983 2 6 0 0.022860 0.014938 1.517034 3 6 0 1.475791 -0.079711 2.073190 4 5 0 1.480556 -0.031001 3.635451 5 1 0 0.846033 0.831087 4.177334 6 1 0 2.066218 -0.796204 4.342363 7 1 0 1.983255 -0.950449 1.639922 8 1 0 2.016954 0.813171 1.714974 9 1 0 -0.570773 -0.829322 1.893844 10 1 0 -0.447163 0.924955 1.909508 11 1 0 -1.055214 0.082825 -0.379469 12 1 0 0.531470 0.870588 -0.424761 13 1 0 0.418959 -0.896489 -0.426323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530737 0.000000 3 C 2.571170 1.558613 0.000000 4 B 3.946773 2.571901 1.563027 0.000000 5 H 4.356197 2.901880 2.377723 1.199772 0.000000 6 H 4.899086 3.579908 2.451757 1.195098 2.040628 7 H 2.774741 2.188657 1.097007 2.253936 3.302363 8 H 2.789828 2.157028 1.103818 2.165313 2.726645 9 H 2.157141 1.098709 2.186894 2.806859 3.158896 10 H 2.167334 1.096854 2.175752 2.758411 2.612317 11 H 1.096358 2.182562 3.528163 4.750017 4.993904 12 H 1.097571 2.182061 2.834532 4.266022 4.613002 13 H 1.097098 2.182712 2.834005 4.286498 4.935643 6 7 8 9 10 6 H 0.000000 7 H 2.708110 0.000000 8 H 3.081507 1.765537 0.000000 9 H 3.598619 2.569475 3.070197 0.000000 10 H 3.898494 3.081679 2.474311 1.758696 0.000000 11 H 5.728151 3.791818 3.789236 2.496927 2.513627 12 H 5.278173 3.112357 2.605461 3.079052 2.531697 13 H 5.046175 2.592161 3.172015 2.523342 3.086087 11 12 13 11 H 0.000000 12 H 1.772057 0.000000 13 H 1.770434 1.770656 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.843573 0.104429 0.015072 2 6 0 -0.447825 -0.514141 -0.096346 3 6 0 0.690192 0.538525 0.065165 4 5 0 2.095436 -0.142055 -0.006629 5 1 0 2.286801 -1.118748 0.663373 6 1 0 3.003092 0.231911 -0.688222 7 1 0 0.540995 1.358981 -0.647588 8 1 0 0.586696 0.972928 1.074619 9 1 0 -0.351598 -1.013070 -1.070498 10 1 0 -0.319714 -1.292746 0.665526 11 1 0 -2.625862 -0.654384 -0.104210 12 1 0 -1.988132 0.583218 0.992069 13 1 0 -2.002217 0.869306 -0.755265 --------------------------------------------------------------------- Rotational constants (GHZ): 23.7964275 3.7964232 3.5412681 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.4524476234 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.18D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000266 0.000022 -0.000188 Ang= -0.04 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.001706 -0.000247 0.001942 Ang= 0.30 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.570190118 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0105 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 -0.000864334 0.000134585 -0.000955572 2 6 0.004806673 -0.000522166 -0.000689362 3 6 -0.006918213 -0.001067860 -0.000238129 4 5 0.000363720 0.002343720 0.001196297 5 1 -0.000169504 0.000444718 0.000380800 6 1 0.001643798 -0.001778769 -0.000786795 7 1 0.000960489 -0.000034081 0.000675152 8 1 0.001310196 0.000244785 0.000319837 9 1 -0.000279164 0.000355303 -0.000044841 10 1 -0.000720255 -0.000092649 -0.000107128 11 1 -0.000126562 0.000032721 -0.000252571 12 1 -0.000062485 -0.000259417 0.000302358 13 1 0.000055640 0.000199112 0.000199953 ------------------------------------------------------------------- Cartesian Forces: Max 0.006918213 RMS 0.001542822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005119653 RMS 0.001096747 Search for a local minimum. Step number 14 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 12 13 10 14 ITU= 0 0 -1 -1 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00235 0.00238 0.03101 0.03375 Eigenvalues --- 0.03549 0.04554 0.04735 0.05388 0.05505 Eigenvalues --- 0.07661 0.08789 0.10863 0.12471 0.12619 Eigenvalues --- 0.15080 0.15956 0.16107 0.16607 0.21974 Eigenvalues --- 0.25126 0.27089 0.27679 0.29104 0.30896 Eigenvalues --- 0.32459 0.34641 0.34754 0.34812 0.34813 Eigenvalues --- 0.34817 0.34862 0.38305 RFO step: Lambda=-6.37908040D-04 EMin= 6.09060505D-07 Quartic linear search produced a step of -0.00070. Iteration 1 RMS(Cart)= 0.06908406 RMS(Int)= 0.01276967 Iteration 2 RMS(Cart)= 0.01324114 RMS(Int)= 0.00036363 Iteration 3 RMS(Cart)= 0.00023685 RMS(Int)= 0.00027325 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89267 0.00074 0.00000 -0.00132 -0.00132 2.89136 R2 2.07182 0.00021 0.00000 -0.00109 -0.00109 2.07073 R3 2.07411 -0.00035 -0.00000 0.00187 0.00187 2.07598 R4 2.07321 -0.00022 -0.00000 0.00166 0.00166 2.07487 R5 2.94535 -0.00208 0.00000 -0.00893 -0.00893 2.93642 R6 2.07626 -0.00014 -0.00000 -0.00148 -0.00148 2.07477 R7 2.07275 0.00019 0.00000 -0.00034 -0.00034 2.07242 R8 2.95369 0.00083 -0.00000 0.00052 0.00052 2.95422 R9 2.07304 0.00021 -0.00000 0.00441 0.00441 2.07745 R10 2.08591 0.00074 -0.00000 0.00465 0.00465 2.09057 R11 2.26724 0.00058 -0.00000 0.00265 0.00265 2.26989 R12 2.25841 0.00148 -0.00000 0.00045 0.00045 2.25886 A1 1.94229 0.00041 0.00000 -0.00349 -0.00349 1.93880 A2 1.94031 -0.00032 -0.00000 0.00589 0.00588 1.94619 A3 1.94172 -0.00021 -0.00000 -0.00012 -0.00013 1.94158 A4 1.88051 0.00001 0.00000 -0.00180 -0.00179 1.87872 A5 1.87860 0.00000 0.00000 -0.00100 -0.00101 1.87759 A6 1.87743 0.00012 0.00000 0.00039 0.00039 1.87781 A7 1.96632 0.00095 0.00000 0.00078 0.00079 1.96712 A8 1.90487 -0.00031 -0.00000 0.01026 0.01026 1.91514 A9 1.92068 -0.00057 -0.00000 -0.00025 -0.00026 1.92042 A10 1.91200 -0.00018 -0.00000 -0.01003 -0.01004 1.90196 A11 1.89881 0.00014 -0.00000 -0.00361 -0.00361 1.89520 A12 1.85800 -0.00009 0.00000 0.00285 0.00281 1.86081 A13 1.93650 0.00512 -0.00000 0.04555 0.04523 1.98173 A14 1.91611 -0.00088 -0.00000 0.00736 0.00713 1.92325 A15 1.86722 -0.00049 0.00000 0.02136 0.02192 1.88914 A16 2.00213 -0.00238 -0.00000 -0.00794 -0.00892 1.99321 A17 1.87304 -0.00184 0.00000 -0.04125 -0.04192 1.83112 A18 1.86199 0.00033 0.00000 -0.02745 -0.02804 1.83395 A19 2.06260 0.00175 0.00000 0.02173 0.02143 2.08403 A20 2.18066 -0.00320 -0.00000 -0.01743 -0.01773 2.16293 A21 2.03990 0.00144 -0.00000 -0.00402 -0.00432 2.03558 D1 3.13913 -0.00006 -0.00000 0.00323 0.00323 -3.14083 D2 1.01119 -0.00025 0.00000 0.00821 0.00822 1.01941 D3 -1.02173 0.00036 -0.00000 -0.00104 -0.00104 -1.02277 D4 -1.04774 0.00001 0.00000 0.00257 0.00257 -1.04517 D5 3.10751 -0.00018 0.00000 0.00756 0.00756 3.11507 D6 1.07459 0.00043 0.00000 -0.00170 -0.00171 1.07289 D7 1.04429 -0.00020 -0.00000 0.00694 0.00694 1.05123 D8 -1.08365 -0.00038 0.00000 0.01192 0.01193 -1.07172 D9 -3.11656 0.00023 -0.00000 0.00267 0.00266 -3.11390 D10 3.10794 -0.00000 0.00000 -0.02602 -0.02600 3.08194 D11 -0.94393 0.00007 -0.00000 0.00352 0.00376 -0.94017 D12 1.07013 -0.00025 0.00000 -0.01347 -0.01371 1.05641 D13 -1.05134 0.00012 0.00000 -0.01951 -0.01951 -1.07085 D14 1.17997 0.00019 -0.00000 0.01004 0.01026 1.19023 D15 -3.08916 -0.00013 -0.00000 -0.00696 -0.00722 -3.09637 D16 0.97325 -0.00001 0.00000 -0.02366 -0.02364 0.94961 D17 -3.07862 0.00006 -0.00000 0.00588 0.00613 -3.07250 D18 -1.06457 -0.00026 0.00000 -0.01111 -0.01135 -1.07592 D19 -0.84830 -0.00005 0.00000 0.20073 0.20102 -0.64728 D20 2.28591 0.00019 0.00000 0.24801 0.24830 2.53421 D21 -3.03200 -0.00124 0.00000 0.15913 0.15952 -2.87248 D22 0.10221 -0.00099 0.00001 0.20641 0.20680 0.30901 D23 1.18594 0.00105 0.00000 0.22686 0.22619 1.41212 D24 -1.96304 0.00130 0.00001 0.27414 0.27346 -1.68957 Item Value Threshold Converged? Maximum Force 0.005120 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.354065 0.001800 NO RMS Displacement 0.079181 0.001200 NO Predicted change in Energy=-4.167616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017739 0.027748 -0.025119 2 6 0 0.001155 0.022984 1.504797 3 6 0 1.436027 -0.108390 2.086557 4 5 0 1.486750 -0.030313 3.647086 5 1 0 0.747825 0.720393 4.224362 6 1 0 2.253581 -0.651481 4.321586 7 1 0 1.938081 -0.989844 1.662845 8 1 0 2.031273 0.756776 1.738669 9 1 0 -0.613609 -0.805488 1.880473 10 1 0 -0.448581 0.946502 1.888919 11 1 0 -1.040690 0.122126 -0.406438 12 1 0 0.567877 0.863140 -0.432563 13 1 0 0.403050 -0.901593 -0.431093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530040 0.000000 3 C 2.567323 1.553887 0.000000 4 B 3.968873 2.607534 1.563304 0.000000 5 H 4.373092 2.905156 2.393891 1.201173 0.000000 6 H 4.951171 3.669145 2.441044 1.195337 2.039311 7 H 2.776680 2.191457 1.099341 2.249802 3.301967 8 H 2.800157 2.171296 1.106280 2.134964 2.797719 9 H 2.163476 1.097923 2.174725 2.851898 3.110567 10 H 2.166398 1.096676 2.168780 2.791205 2.633782 11 H 1.095783 2.179011 3.521689 4.779356 5.000102 12 H 1.098561 2.186412 2.836111 4.276228 4.662586 13 H 1.097976 2.182666 2.834568 4.308721 4.941960 6 7 8 9 10 6 H 0.000000 7 H 2.698691 0.000000 8 H 2.950266 1.750748 0.000000 9 H 3.768757 2.567581 3.075090 0.000000 10 H 3.971536 3.081672 2.491635 1.759766 0.000000 11 H 5.814198 3.793612 3.800161 2.504562 2.509752 12 H 5.266651 3.114763 2.620513 3.087130 2.535629 13 H 5.106366 2.597823 3.179491 2.527087 3.085966 11 12 13 11 H 0.000000 12 H 1.771235 0.000000 13 H 1.770026 1.772415 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.848190 0.121836 0.027762 2 6 0 -0.465459 -0.520777 -0.099238 3 6 0 0.689758 0.508837 0.041946 4 5 0 2.112024 -0.138707 -0.000052 5 1 0 2.288909 -1.207652 0.518488 6 1 0 3.068843 0.383973 -0.490085 7 1 0 0.549935 1.335885 -0.668682 8 1 0 0.618277 0.974351 1.042967 9 1 0 -0.378434 -1.023897 -1.071211 10 1 0 -0.339224 -1.295045 0.667098 11 1 0 -2.641754 -0.626792 -0.074959 12 1 0 -1.976702 0.611651 1.002648 13 1 0 -2.006619 0.881686 -0.748820 --------------------------------------------------------------------- Rotational constants (GHZ): 24.2704904 3.7607509 3.4985724 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.3120328170 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.12D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.005895 -0.000380 0.001858 Ang= -0.71 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.570861762 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0105 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 -0.001680931 -0.000552293 -0.001234679 2 6 0.007849369 0.000871165 -0.000467442 3 6 -0.006746809 -0.002242656 0.000571150 4 5 0.000906466 0.002050749 0.001181613 5 1 -0.000405028 -0.000198230 -0.000661944 6 1 0.001870957 -0.001456320 -0.000779238 7 1 0.000322390 0.000216636 0.001435096 8 1 0.000660245 0.001127420 0.000123758 9 1 -0.000937543 0.000314651 -0.000672302 10 1 -0.001235405 -0.000109787 0.000104860 11 1 -0.000404517 0.000001264 -0.000854028 12 1 -0.000213215 -0.000680290 0.000982122 13 1 0.000014021 0.000657691 0.000271034 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849369 RMS 0.001902749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005593318 RMS 0.001215131 Search for a local minimum. Step number 15 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 12 11 10 14 15 DE= -6.72D-04 DEPred=-4.17D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 2.0072D-01 1.6571D+00 Trust test= 1.61D+00 RLast= 5.52D-01 DXMaxT set to 2.01D-01 ITU= 1 0 0 -1 -1 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04670 0.00000 0.00230 0.00239 0.02595 Eigenvalues --- 0.03242 0.03959 0.04552 0.04860 0.05389 Eigenvalues --- 0.06064 0.07346 0.10153 0.10757 0.12600 Eigenvalues --- 0.14105 0.14977 0.15368 0.16120 0.17447 Eigenvalues --- 0.20781 0.22684 0.25817 0.27957 0.30642 Eigenvalues --- 0.31299 0.33967 0.34645 0.34703 0.34755 Eigenvalues --- 0.34813 0.34814 0.34885 RFO step: Lambda=-4.67349075D-02 EMin=-4.66989629D-02 I= 1 Eig= -4.67D-02 Dot1= -6.46D-04 I= 1 Stepn= -5.02D-01 RXN= 5.02D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.46D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.02D-01 in eigenvector direction(s). Step.Grad= -8.51D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.201) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09161091 RMS(Int)= 0.00911650 Iteration 2 RMS(Cart)= 0.01029813 RMS(Int)= 0.00101551 Iteration 3 RMS(Cart)= 0.00012241 RMS(Int)= 0.00100981 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00100981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89136 0.00086 0.00000 -0.05900 -0.05900 2.83236 R2 2.07073 0.00068 0.00000 0.00761 0.00761 2.07834 R3 2.07598 -0.00100 0.00000 -0.00664 -0.00664 2.06934 R4 2.07487 -0.00065 0.00000 -0.00267 -0.00267 2.07220 R5 2.93642 -0.00239 0.00000 -0.06294 -0.06294 2.87348 R6 2.07477 0.00006 0.00000 0.01950 0.01950 2.09428 R7 2.07242 0.00045 0.00000 0.00981 0.00981 2.08222 R8 2.95422 -0.00016 0.00000 -0.05381 -0.05381 2.90041 R9 2.07745 -0.00058 0.00000 -0.03902 -0.03902 2.03844 R10 2.09057 0.00120 0.00000 0.04181 0.04181 2.13238 R11 2.26989 -0.00019 0.00000 0.07056 0.07056 2.34045 R12 2.25886 0.00152 0.00000 0.10085 0.10085 2.35971 A1 1.93880 0.00124 0.00000 0.00174 0.00144 1.94024 A2 1.94619 -0.00120 0.00000 -0.03096 -0.03075 1.91544 A3 1.94158 -0.00008 0.00000 0.04577 0.04573 1.98732 A4 1.87872 0.00006 0.00000 0.01215 0.01208 1.89081 A5 1.87759 -0.00030 0.00000 -0.00554 -0.00600 1.87159 A6 1.87781 0.00027 0.00000 -0.02409 -0.02366 1.85416 A7 1.96712 0.00183 0.00000 0.01843 0.01775 1.98487 A8 1.91514 -0.00124 0.00000 -0.08125 -0.08168 1.83346 A9 1.92042 -0.00067 0.00000 0.03392 0.03239 1.95281 A10 1.90196 0.00012 0.00000 0.07913 0.08001 1.98197 A11 1.89520 -0.00003 0.00000 0.02668 0.02537 1.92057 A12 1.86081 -0.00010 0.00000 -0.08108 -0.08201 1.77880 A13 1.98173 0.00559 0.00000 0.00274 0.00079 1.98252 A14 1.92325 -0.00066 0.00000 0.03062 0.02990 1.95315 A15 1.88914 -0.00145 0.00000 -0.15478 -0.15563 1.73352 A16 1.99321 -0.00293 0.00000 0.04099 0.03944 2.03265 A17 1.83112 -0.00179 0.00000 0.00445 0.00006 1.83118 A18 1.83395 0.00082 0.00000 0.06486 0.06512 1.89906 A19 2.08403 0.00046 0.00000 -0.17895 -0.18075 1.90327 A20 2.16293 -0.00246 0.00000 0.13463 0.13283 2.29577 A21 2.03558 0.00200 0.00000 0.04804 0.04623 2.08181 D1 -3.14083 -0.00000 0.00000 -0.00294 -0.00341 3.13894 D2 1.01941 -0.00052 0.00000 -0.05880 -0.05808 0.96133 D3 -1.02277 0.00073 0.00000 0.06795 0.06801 -0.95476 D4 -1.04517 0.00012 0.00000 -0.00721 -0.00766 -1.05282 D5 3.11507 -0.00040 0.00000 -0.06307 -0.06232 3.05275 D6 1.07289 0.00085 0.00000 0.06368 0.06377 1.13666 D7 1.05123 -0.00040 0.00000 -0.02765 -0.02845 1.02278 D8 -1.07172 -0.00092 0.00000 -0.08350 -0.08312 -1.15483 D9 -3.11390 0.00033 0.00000 0.04325 0.04297 -3.07093 D10 3.08194 0.00016 0.00000 -0.03145 -0.03044 3.05150 D11 -0.94017 0.00024 0.00000 0.05379 0.05426 -0.88591 D12 1.05641 0.00007 0.00000 0.06147 0.05990 1.11631 D13 -1.07085 -0.00011 0.00000 -0.06647 -0.06524 -1.13609 D14 1.19023 -0.00003 0.00000 0.01877 0.01946 1.20969 D15 -3.09637 -0.00020 0.00000 0.02645 0.02510 -3.07127 D16 0.94961 -0.00017 0.00000 -0.10552 -0.10463 0.84498 D17 -3.07250 -0.00010 0.00000 -0.02028 -0.01993 -3.09243 D18 -1.07592 -0.00027 0.00000 -0.01260 -0.01429 -1.09021 D19 -0.64728 0.00070 0.00000 0.18570 0.18609 -0.46118 D20 2.53421 0.00060 0.00000 0.06990 0.07037 2.60458 D21 -2.87248 -0.00079 0.00000 0.10328 0.10340 -2.76907 D22 0.30901 -0.00088 0.00000 -0.01252 -0.01232 0.29669 D23 1.41212 0.00078 0.00000 0.00206 0.00144 1.41356 D24 -1.68957 0.00069 0.00000 -0.11374 -0.11429 -1.80386 Item Value Threshold Converged? Maximum Force 0.005593 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.419940 0.001800 NO RMS Displacement 0.095010 0.001200 NO Predicted change in Energy=-6.547539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005496 0.028625 0.026176 2 6 0 0.056733 0.023653 1.523696 3 6 0 1.460168 -0.166935 2.077065 4 5 0 1.539527 -0.046453 3.605099 5 1 0 0.615426 0.676260 4.002139 6 1 0 2.293031 -0.588436 4.440415 7 1 0 1.954704 -1.017924 1.635662 8 1 0 1.940533 0.776238 1.685947 9 1 0 -0.654571 -0.765689 1.838645 10 1 0 -0.400369 0.927850 1.956815 11 1 0 -1.037605 0.166169 -0.327967 12 1 0 0.605602 0.847933 -0.366797 13 1 0 0.377315 -0.888733 -0.436812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498821 0.000000 3 C 2.528351 1.520583 0.000000 4 B 3.898900 2.556528 1.534830 0.000000 5 H 4.075937 2.623112 2.265056 1.238514 0.000000 6 H 5.014927 3.725980 2.541013 1.248706 2.146136 7 H 2.743737 2.167882 1.078695 2.234907 3.203769 8 H 2.664731 2.035046 1.128406 2.126211 2.670328 9 H 2.082613 1.108244 2.210762 2.907185 2.893582 10 H 2.166079 1.101865 2.162086 2.725675 2.297496 11 H 1.099812 2.155584 3.483390 4.706998 4.662888 12 H 1.095050 2.134165 2.780774 4.177093 4.372319 13 H 1.096562 2.186049 2.830749 4.289198 4.712768 6 7 8 9 10 6 H 0.000000 7 H 2.857545 0.000000 8 H 3.094137 1.794922 0.000000 9 H 3.935604 2.629284 3.022485 0.000000 10 H 3.965072 3.071733 2.361393 1.716583 0.000000 11 H 5.865154 3.769857 3.646551 2.389411 2.491276 12 H 5.293379 3.051449 2.449681 3.009283 2.533286 13 H 5.248570 2.607680 3.117993 2.501526 3.103903 11 12 13 11 H 0.000000 12 H 1.779449 0.000000 13 H 1.768238 1.753005 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.808453 0.119684 0.027678 2 6 0 -0.444978 -0.489928 -0.097902 3 6 0 0.688394 0.517395 0.015856 4 5 0 2.082799 -0.123955 0.012749 5 1 0 1.996292 -1.281508 0.444610 6 1 0 3.185254 0.293384 -0.399180 7 1 0 0.545433 1.360087 -0.642182 8 1 0 0.526444 0.855361 1.080210 9 1 0 -0.460171 -1.032358 -1.064207 10 1 0 -0.294198 -1.310811 0.621490 11 1 0 -2.594780 -0.643858 -0.063311 12 1 0 -1.909046 0.602985 1.005141 13 1 0 -2.018998 0.893593 -0.720108 --------------------------------------------------------------------- Rotational constants (GHZ): 24.8670812 3.8956630 3.6158842 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.7506154524 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 4.42D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999942 -0.010052 0.001280 0.003648 Ang= -1.23 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.559986903 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0101 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 -0.000886078 0.009338819 -0.018690221 2 6 -0.029625240 -0.016976693 0.011321217 3 6 0.005279828 0.018833695 -0.008085952 4 5 -0.013545658 0.004236900 0.028290176 5 1 0.016350189 -0.006535380 0.006531552 6 1 -0.009897519 0.009560125 -0.018880441 7 1 0.008249487 -0.007046225 -0.007128643 8 1 0.008657493 -0.012681812 0.007188533 9 1 0.008079755 -0.001430808 0.005580986 10 1 0.005054078 0.001599645 -0.004698414 11 1 0.002521345 0.000709398 -0.000470835 12 1 -0.000315152 0.002546588 -0.004517833 13 1 0.000077472 -0.002154252 0.003559875 ------------------------------------------------------------------- Cartesian Forces: Max 0.029625240 RMS 0.011019389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022751574 RMS 0.007799965 Search for a local minimum. Step number 16 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 12 11 10 14 16 15 ITU= 0 1 0 0 -1 -1 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00225 0.00241 0.02340 0.03015 Eigenvalues --- 0.03746 0.04363 0.04810 0.05445 0.05693 Eigenvalues --- 0.07014 0.08171 0.10144 0.12241 0.13200 Eigenvalues --- 0.14722 0.15266 0.15843 0.16223 0.18590 Eigenvalues --- 0.21027 0.25323 0.26835 0.28088 0.31189 Eigenvalues --- 0.31527 0.34367 0.34673 0.34732 0.34771 Eigenvalues --- 0.34813 0.34876 0.35118 RFO step: Lambda=-2.03514111D-03 EMin= 9.04388408D-06 Quartic linear search produced a step of -0.97059. Maximum step size ( 0.201) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.13074116 RMS(Int)= 0.03872076 Iteration 2 RMS(Cart)= 0.03800013 RMS(Int)= 0.00340955 Iteration 3 RMS(Cart)= 0.00212344 RMS(Int)= 0.00280998 Iteration 4 RMS(Cart)= 0.00000691 RMS(Int)= 0.00280998 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00280998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83236 0.02008 0.05726 0.00705 0.06431 2.89667 R2 2.07834 -0.00213 -0.00739 0.00540 -0.00199 2.07635 R3 2.06934 0.00335 0.00644 -0.00905 -0.00261 2.06674 R4 2.07220 0.00033 0.00259 -0.00511 -0.00252 2.06968 R5 2.87348 0.01601 0.06108 -0.03600 0.02508 2.89857 R6 2.09428 -0.00258 -0.01893 -0.00152 -0.02045 2.07383 R7 2.08222 -0.00263 -0.00952 0.00492 -0.00460 2.07762 R8 2.90041 0.01607 0.05223 -0.01609 0.03613 2.93654 R9 2.03844 0.01226 0.03787 -0.00111 0.03676 2.07520 R10 2.13238 -0.00941 -0.04058 0.01559 -0.02499 2.10739 R11 2.34045 -0.01392 -0.06849 -0.01619 -0.08468 2.25577 R12 2.35971 -0.02275 -0.09789 0.00056 -0.09733 2.26238 A1 1.94024 0.00175 -0.00140 0.02990 0.02889 1.96913 A2 1.91544 0.00611 0.02985 -0.02860 0.00091 1.91635 A3 1.98732 -0.00702 -0.04439 -0.00256 -0.04682 1.94050 A4 1.89081 -0.00347 -0.01173 0.00221 -0.00958 1.88122 A5 1.87159 0.00172 0.00582 0.00093 0.00752 1.87911 A6 1.85416 0.00081 0.02296 -0.00249 0.01987 1.87403 A7 1.98487 0.00164 -0.01723 0.02754 0.01089 1.99576 A8 1.83346 0.00666 0.07927 -0.02652 0.05328 1.88674 A9 1.95281 -0.00400 -0.03144 -0.00653 -0.03659 1.91622 A10 1.98197 -0.00733 -0.07766 -0.00821 -0.08648 1.89549 A11 1.92057 0.00031 -0.02463 0.01413 -0.00949 1.91108 A12 1.77880 0.00276 0.07960 -0.00621 0.07409 1.85289 A13 1.98252 0.00423 -0.00077 0.10785 0.10608 2.08860 A14 1.95315 -0.00411 -0.02902 0.02250 -0.00192 1.95123 A15 1.73352 0.01208 0.15105 0.01737 0.16731 1.90083 A16 2.03265 -0.00038 -0.03828 -0.06644 -0.10489 1.92776 A17 1.83118 -0.00645 -0.00006 -0.06315 -0.07552 1.75566 A18 1.89906 -0.00417 -0.06320 -0.01990 -0.09088 1.80819 A19 1.90327 0.02252 0.17544 0.04633 0.21977 2.12305 A20 2.29577 -0.01659 -0.12893 -0.07147 -0.20239 2.09338 A21 2.08181 -0.00566 -0.04487 0.02836 -0.01852 2.06330 D1 3.13894 -0.00131 0.00331 -0.01789 -0.01437 3.12457 D2 0.96133 0.00210 0.05637 -0.00580 0.04988 1.01121 D3 -0.95476 -0.00287 -0.06601 0.01810 -0.04807 -1.00283 D4 -1.05282 -0.00054 0.00743 -0.01478 -0.00708 -1.05990 D5 3.05275 0.00287 0.06049 -0.00269 0.05718 3.10993 D6 1.13666 -0.00210 -0.06189 0.02121 -0.04077 1.09588 D7 1.02278 0.00019 0.02761 -0.03976 -0.01137 1.01141 D8 -1.15483 0.00360 0.08067 -0.02768 0.05288 -1.10195 D9 -3.07093 -0.00137 -0.04171 -0.00377 -0.04507 -3.11600 D10 3.05150 -0.00246 0.02954 -0.04577 -0.01341 3.03809 D11 -0.88591 -0.00295 -0.05266 -0.01424 -0.06634 -0.95225 D12 1.11631 -0.00293 -0.05814 -0.01966 -0.08110 1.03522 D13 -1.13609 0.00206 0.06332 -0.06639 -0.00049 -1.13658 D14 1.20969 0.00158 -0.01889 -0.03487 -0.05342 1.15627 D15 -3.07127 0.00159 -0.02436 -0.04028 -0.06817 -3.13945 D16 0.84498 0.00137 0.10155 -0.06995 0.03457 0.87955 D17 -3.09243 0.00089 0.01935 -0.03843 -0.01836 -3.11079 D18 -1.09021 0.00090 0.01387 -0.04385 -0.03312 -1.12332 D19 -0.46118 -0.00772 -0.18062 0.27149 0.09148 -0.36970 D20 2.60458 -0.00320 -0.06830 0.32606 0.25828 2.86286 D21 -2.76907 -0.00558 -0.10036 0.19108 0.09634 -2.67274 D22 0.29669 -0.00106 0.01196 0.24566 0.26314 0.55983 D23 1.41356 0.00466 -0.00140 0.30248 0.29500 1.70856 D24 -1.80386 0.00918 0.11093 0.35705 0.46180 -1.34207 Item Value Threshold Converged? Maximum Force 0.022752 0.000450 NO RMS Force 0.007800 0.000300 NO Maximum Displacement 0.626594 0.001800 NO RMS Displacement 0.155282 0.001200 NO Predicted change in Energy=-1.846131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010585 0.038448 -0.049751 2 6 0 -0.024855 0.041833 1.483030 3 6 0 1.353584 -0.147196 2.128701 4 5 0 1.503914 -0.025628 3.670578 5 1 0 0.702255 0.559617 4.333718 6 1 0 2.487315 -0.444322 4.209934 7 1 0 1.853308 -1.054824 1.764808 8 1 0 2.026477 0.675738 1.791619 9 1 0 -0.683314 -0.768988 1.819689 10 1 0 -0.476655 0.974923 1.849042 11 1 0 -1.012063 0.158418 -0.485549 12 1 0 0.613628 0.858312 -0.416215 13 1 0 0.411990 -0.893771 -0.439523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532850 0.000000 3 C 2.577028 1.533857 0.000000 4 B 4.017295 2.669654 1.553951 0.000000 5 H 4.471528 2.987175 2.405393 1.193701 0.000000 6 H 4.961601 3.739432 2.388548 1.197200 2.051744 7 H 2.821695 2.193069 1.098149 2.193919 3.245095 8 H 2.818937 2.169108 1.115182 2.072552 2.868678 9 H 2.144603 1.097423 2.151991 2.960125 3.163122 10 H 2.167861 1.099430 2.164979 2.870845 2.781353 11 H 1.098758 2.205328 3.538924 4.861831 5.130808 12 H 1.093670 2.163661 2.834639 4.275024 4.760140 13 H 1.095228 2.182291 2.835444 4.340380 4.998042 6 7 8 9 10 6 H 0.000000 7 H 2.598715 0.000000 8 H 2.704654 1.739411 0.000000 9 H 3.983914 2.553266 3.070992 0.000000 10 H 4.046380 3.091229 2.521603 1.756359 0.000000 11 H 5.886977 3.840105 3.832211 2.506448 2.530545 12 H 5.158373 3.154957 2.627548 3.054412 2.516685 13 H 5.111402 2.638638 3.169846 2.513822 3.085326 11 12 13 11 H 0.000000 12 H 1.771307 0.000000 13 H 1.771199 1.763802 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.863244 0.152002 0.045312 2 6 0 -0.493862 -0.523559 -0.088998 3 6 0 0.697193 0.439375 -0.006155 4 5 0 2.144224 -0.126794 0.011678 5 1 0 2.371824 -1.253745 0.332775 6 1 0 3.071739 0.596696 -0.210957 7 1 0 0.613382 1.255380 -0.736252 8 1 0 0.670150 0.963867 0.977617 9 1 0 -0.461149 -1.038365 -1.057627 10 1 0 -0.387693 -1.305262 0.676779 11 1 0 -2.698255 -0.557674 -0.034608 12 1 0 -1.938011 0.647752 1.017298 13 1 0 -2.003625 0.918420 -0.724376 --------------------------------------------------------------------- Rotational constants (GHZ): 25.4416399 3.6789405 3.4296704 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.2281744597 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.05D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.001957 -0.001824 0.003512 Ang= -0.51 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999952 0.009511 -0.002513 -0.000387 Ang= 1.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571538665 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0104 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 0.001955605 0.001976211 0.000802268 2 6 -0.005418065 -0.003111852 -0.000099787 3 6 0.002926225 0.001805425 -0.001696573 4 5 0.000652808 0.001526263 0.000293780 5 1 -0.002238957 0.000715878 0.001850302 6 1 0.000365074 -0.000500294 0.000462204 7 1 -0.000104346 -0.000780639 -0.002665754 8 1 0.000281431 -0.001422336 -0.000059404 9 1 -0.001390560 0.000258827 0.001860459 10 1 0.000445843 -0.000895660 -0.000092465 11 1 0.001055779 -0.000067166 0.002550029 12 1 0.001110168 0.001685688 -0.002936583 13 1 0.000358994 -0.001190342 -0.000268478 ------------------------------------------------------------------- Cartesian Forces: Max 0.005418065 RMS 0.001700319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003757031 RMS 0.001421899 Search for a local minimum. Step number 17 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 15 17 DE= -6.77D-04 DEPred=-1.85D-03 R= 3.67D-01 Trust test= 3.67D-01 RLast= 7.45D-01 DXMaxT set to 2.01D-01 ITU= 0 0 1 0 0 -1 -1 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00229 0.00242 0.02091 0.03249 Eigenvalues --- 0.03516 0.03939 0.04715 0.05228 0.05489 Eigenvalues --- 0.06014 0.08215 0.11026 0.12331 0.13302 Eigenvalues --- 0.14427 0.15123 0.16037 0.16228 0.18600 Eigenvalues --- 0.22717 0.25046 0.26814 0.27942 0.31093 Eigenvalues --- 0.31577 0.34426 0.34711 0.34769 0.34801 Eigenvalues --- 0.34813 0.34996 0.35541 RFO step: Lambda=-7.68102228D-04 EMin= 3.48493822D-05 Quartic linear search produced a step of -0.26760. Iteration 1 RMS(Cart)= 0.07331508 RMS(Int)= 0.00902759 Iteration 2 RMS(Cart)= 0.00935042 RMS(Int)= 0.00038974 Iteration 3 RMS(Cart)= 0.00012342 RMS(Int)= 0.00036796 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00036796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89667 -0.00011 -0.00142 -0.00440 -0.00582 2.89084 R2 2.07635 -0.00198 -0.00150 -0.00385 -0.00535 2.07100 R3 2.06674 0.00288 0.00247 0.00687 0.00934 2.07608 R4 2.06968 0.00125 0.00139 0.00352 0.00491 2.07459 R5 2.89857 0.00076 0.01013 -0.00027 0.00986 2.90843 R6 2.07383 0.00121 0.00025 0.00233 0.00258 2.07641 R7 2.07762 -0.00097 -0.00139 -0.00268 -0.00408 2.07354 R8 2.93654 0.00260 0.00473 0.00363 0.00836 2.94490 R9 2.07520 0.00148 0.00060 0.00290 0.00350 2.07870 R10 2.10739 -0.00086 -0.00450 0.00396 -0.00054 2.10685 R11 2.25577 0.00288 0.00378 0.01063 0.01441 2.27018 R12 2.26238 0.00068 -0.00094 0.00227 0.00132 2.26370 A1 1.96913 -0.00344 -0.00812 -0.01763 -0.02574 1.94339 A2 1.91635 0.00369 0.00799 0.02231 0.03029 1.94664 A3 1.94050 -0.00021 0.00029 0.00026 0.00038 1.94088 A4 1.88122 -0.00022 -0.00067 -0.00245 -0.00297 1.87826 A5 1.87911 0.00121 -0.00041 -0.00365 -0.00420 1.87491 A6 1.87403 -0.00099 0.00101 0.00146 0.00230 1.87633 A7 1.99576 -0.00376 -0.00767 -0.01073 -0.01855 1.97721 A8 1.88674 0.00226 0.00760 0.02335 0.03096 1.91770 A9 1.91622 0.00090 0.00112 -0.00197 -0.00126 1.91496 A10 1.89549 0.00102 0.00173 0.00313 0.00495 1.90044 A11 1.91108 0.00085 -0.00425 -0.01682 -0.02127 1.88982 A12 1.85289 -0.00109 0.00212 0.00486 0.00694 1.85983 A13 2.08860 -0.00281 -0.02860 0.02228 -0.00616 2.08244 A14 1.95123 -0.00095 -0.00749 -0.00559 -0.01323 1.93799 A15 1.90083 0.00125 -0.00313 0.01422 0.01040 1.91123 A16 1.92776 0.00306 0.01752 0.01490 0.03352 1.96128 A17 1.75566 0.00052 0.02019 -0.03197 -0.01123 1.74444 A18 1.80819 -0.00070 0.00689 -0.02358 -0.01569 1.79250 A19 2.12305 0.00021 -0.01044 -0.00918 -0.01961 2.10344 A20 2.09338 0.00007 0.01861 0.01754 0.03617 2.12954 A21 2.06330 -0.00022 -0.00742 -0.01151 -0.01891 2.04439 D1 3.12457 0.00014 0.00476 0.02498 0.02980 -3.12881 D2 1.01121 -0.00035 0.00219 0.01107 0.01338 1.02459 D3 -1.00283 -0.00079 -0.00534 -0.00659 -0.01187 -1.01470 D4 -1.05990 0.00016 0.00394 0.02575 0.02959 -1.03031 D5 3.10993 -0.00033 0.00138 0.01183 0.01316 3.12309 D6 1.09588 -0.00077 -0.00615 -0.00582 -0.01208 1.08380 D7 1.01141 0.00115 0.01066 0.04197 0.05262 1.06402 D8 -1.10195 0.00067 0.00809 0.02805 0.03619 -1.06576 D9 -3.11600 0.00023 0.00056 0.01040 0.01095 -3.10505 D10 3.03809 -0.00104 0.01173 -0.04821 -0.03616 3.00193 D11 -0.95225 -0.00027 0.00323 -0.00830 -0.00539 -0.95764 D12 1.03522 -0.00091 0.00567 -0.03154 -0.02556 1.00966 D13 -1.13658 0.00011 0.01759 -0.02310 -0.00529 -1.14187 D14 1.15627 0.00088 0.00909 0.01681 0.02548 1.18175 D15 -3.13945 0.00025 0.01153 -0.00643 0.00531 -3.13414 D16 0.87955 -0.00015 0.01875 -0.02470 -0.00584 0.87371 D17 -3.11079 0.00061 0.01025 0.01521 0.02493 -3.08586 D18 -1.12332 -0.00002 0.01269 -0.00802 0.00476 -1.11857 D19 -0.36970 0.00003 -0.07428 0.27939 0.20515 -0.16455 D20 2.86286 -0.00070 -0.08795 0.32112 0.23322 3.09608 D21 -2.67274 0.00097 -0.05345 0.24895 0.19456 -2.47818 D22 0.55983 0.00024 -0.06712 0.29069 0.22263 0.78246 D23 1.70856 0.00051 -0.07932 0.28507 0.20665 1.91521 D24 -1.34207 -0.00022 -0.09299 0.32680 0.23472 -1.10735 Item Value Threshold Converged? Maximum Force 0.003757 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.400089 0.001800 NO RMS Displacement 0.079004 0.001200 NO Predicted change in Energy=-5.438158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000961 0.050845 -0.044173 2 6 0 -0.033749 0.036160 1.485131 3 6 0 1.350300 -0.178710 2.123093 4 5 0 1.510354 -0.031374 3.666209 5 1 0 0.613458 0.408822 4.333286 6 1 0 2.554132 -0.232604 4.218477 7 1 0 1.824731 -1.093547 1.738396 8 1 0 2.046656 0.621495 1.779940 9 1 0 -0.713402 -0.752780 1.835820 10 1 0 -0.439644 0.985988 1.855380 11 1 0 -0.997261 0.218488 -0.464297 12 1 0 0.659393 0.843556 -0.424995 13 1 0 0.369071 -0.903779 -0.442185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529769 0.000000 3 C 2.563290 1.539076 0.000000 4 B 4.006491 2.673184 1.558375 0.000000 5 H 4.434574 2.944441 2.402723 1.201326 0.000000 6 H 4.976868 3.773664 2.417178 1.197901 2.047149 7 H 2.795232 2.189595 1.100002 2.223401 3.233844 8 H 2.799625 2.181195 1.114896 2.066850 2.935789 9 H 2.165757 1.098790 2.161238 2.969148 3.057321 10 H 2.162621 1.097272 2.152229 2.848968 2.753573 11 H 1.095927 2.182172 3.516163 4.838559 5.064331 12 H 1.098613 2.186531 2.831101 4.269378 4.778319 13 H 1.097827 2.181811 2.840632 4.352301 4.958605 6 7 8 9 10 6 H 0.000000 7 H 2.724712 0.000000 8 H 2.633151 1.729839 0.000000 9 H 4.077305 2.562759 3.083776 0.000000 10 H 4.003984 3.076612 2.514008 1.760295 0.000000 11 H 5.894426 3.812733 3.803215 2.512863 2.506171 12 H 5.129326 3.128999 2.614487 3.089359 2.535405 13 H 5.191025 2.628667 3.174679 2.526629 3.082863 11 12 13 11 H 0.000000 12 H 1.771090 0.000000 13 H 1.768286 1.771373 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.853781 0.157208 0.054385 2 6 0 -0.495901 -0.535706 -0.072992 3 6 0 0.691422 0.443279 -0.048380 4 5 0 2.143006 -0.119434 0.020817 5 1 0 2.335353 -1.287726 0.223995 6 1 0 3.103348 0.596178 -0.003842 7 1 0 0.579509 1.219238 -0.819980 8 1 0 0.668138 1.032968 0.897515 9 1 0 -0.458809 -1.116438 -1.005041 10 1 0 -0.367752 -1.252790 0.747602 11 1 0 -2.674559 -0.568955 0.046241 12 1 0 -1.927358 0.731686 0.987932 13 1 0 -2.023344 0.854322 -0.776582 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0924585 3.6998026 3.4367762 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1969288622 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 4.94D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999791 0.020425 -0.000631 -0.000325 Ang= 2.34 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571377327 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0105 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 -0.000981018 -0.000702583 -0.001442235 2 6 0.003961006 0.000108599 0.002785021 3 6 0.003291523 0.001909970 -0.000317193 4 5 -0.004055555 0.003439141 0.001345489 5 1 0.000211327 -0.000758903 0.000505290 6 1 0.000555288 -0.002638264 -0.001761060 7 1 0.000949378 -0.000859868 0.000438773 8 1 -0.001096489 -0.001084891 -0.001556533 9 1 -0.000664800 0.000882542 -0.000630732 10 1 -0.001912292 -0.000255073 -0.000032254 11 1 -0.000270196 0.000151746 -0.000338483 12 1 -0.000316474 -0.000583244 0.000852069 13 1 0.000328302 0.000390829 0.000151847 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055555 RMS 0.001573380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003969042 RMS 0.001005073 Search for a local minimum. Step number 18 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 18 17 DE= 1.61D-04 DEPred=-5.44D-04 R=-2.97D-01 Trust test=-2.97D-01 RLast= 5.47D-01 DXMaxT set to 1.00D-01 ITU= -1 0 0 1 0 0 -1 -1 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00229 0.00243 0.02130 0.03210 Eigenvalues --- 0.03744 0.04339 0.04793 0.05225 0.05368 Eigenvalues --- 0.06044 0.08318 0.11912 0.12210 0.13171 Eigenvalues --- 0.14487 0.14888 0.15643 0.16225 0.17621 Eigenvalues --- 0.20627 0.25192 0.26837 0.28011 0.31069 Eigenvalues --- 0.31526 0.34251 0.34715 0.34767 0.34804 Eigenvalues --- 0.34835 0.34950 0.35087 RFO step: Lambda=-1.50512320D-03 EMin= 9.74300510D-05 Quartic linear search produced a step of -0.57530. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.07081725 RMS(Int)= 0.02653673 Iteration 2 RMS(Cart)= 0.02778034 RMS(Int)= 0.00121289 Iteration 3 RMS(Cart)= 0.00112458 RMS(Int)= 0.00027741 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00027741 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89084 0.00074 0.00335 -0.00234 0.00101 2.89186 R2 2.07100 0.00040 0.00308 -0.00565 -0.00257 2.06843 R3 2.07608 -0.00091 -0.00537 0.00853 0.00316 2.07924 R4 2.07459 -0.00029 -0.00283 0.00433 0.00151 2.07610 R5 2.90843 -0.00069 -0.00567 0.01077 0.00510 2.91353 R6 2.07641 -0.00042 -0.00149 0.00285 0.00136 2.07777 R7 2.07354 0.00048 0.00235 -0.00291 -0.00056 2.07298 R8 2.94490 -0.00025 -0.00481 0.01488 0.01007 2.95497 R9 2.07870 0.00097 -0.00201 0.00492 0.00291 2.08161 R10 2.10685 -0.00098 0.00031 -0.00774 -0.00743 2.09942 R11 2.27018 -0.00016 -0.00829 0.01656 0.00827 2.27844 R12 2.26370 0.00012 -0.00076 0.00657 0.00581 2.26951 A1 1.94339 0.00055 0.01481 -0.02806 -0.01326 1.93014 A2 1.94664 -0.00098 -0.01742 0.02754 0.01013 1.95677 A3 1.94088 0.00003 -0.00022 0.00004 -0.00007 1.94081 A4 1.87826 0.00021 0.00171 -0.00079 0.00082 1.87908 A5 1.87491 0.00004 0.00242 0.00127 0.00378 1.87869 A6 1.87633 0.00018 -0.00132 -0.00002 -0.00122 1.87511 A7 1.97721 0.00013 0.01067 -0.01973 -0.00893 1.96829 A8 1.91770 -0.00064 -0.01781 0.02217 0.00437 1.92207 A9 1.91496 -0.00034 0.00073 -0.00180 -0.00071 1.91424 A10 1.90044 0.00044 -0.00285 0.01387 0.01093 1.91137 A11 1.88982 0.00097 0.01223 -0.00233 0.01004 1.89986 A12 1.85983 -0.00058 -0.00399 -0.01211 -0.01609 1.84374 A13 2.08244 -0.00199 0.00354 -0.04308 -0.03967 2.04277 A14 1.93799 0.00120 0.00761 -0.01695 -0.00946 1.92853 A15 1.91123 -0.00045 -0.00598 -0.00400 -0.00942 1.90181 A16 1.96128 -0.00030 -0.01928 0.03576 0.01566 1.97693 A17 1.74444 0.00229 0.00646 0.03714 0.04338 1.78782 A18 1.79250 -0.00047 0.00902 0.00187 0.01032 1.80282 A19 2.10344 0.00276 0.01128 -0.00776 0.00284 2.10628 A20 2.12954 -0.00397 -0.02081 0.01461 -0.00688 2.12267 A21 2.04439 0.00137 0.01088 -0.00120 0.00900 2.05339 D1 -3.12881 -0.00019 -0.01714 0.00250 -0.01467 3.13970 D2 1.02459 -0.00038 -0.00770 -0.01797 -0.02575 0.99884 D3 -1.01470 0.00090 0.00683 -0.01518 -0.00837 -1.02307 D4 -1.03031 -0.00022 -0.01702 0.00107 -0.01587 -1.04619 D5 3.12309 -0.00041 -0.00757 -0.01939 -0.02695 3.09613 D6 1.08380 0.00087 0.00695 -0.01660 -0.00957 1.07423 D7 1.06402 -0.00063 -0.03027 0.01969 -0.01058 1.05345 D8 -1.06576 -0.00082 -0.02082 -0.00078 -0.02165 -1.08742 D9 -3.10505 0.00046 -0.00630 0.00201 -0.00427 -3.10932 D10 3.00193 0.00110 0.02080 -0.00790 0.01270 3.01463 D11 -0.95764 -0.00012 0.00310 -0.01675 -0.01350 -0.97113 D12 1.00966 -0.00028 0.01471 -0.02600 -0.01148 0.99818 D13 -1.14187 0.00069 0.00304 0.01726 0.02015 -1.12172 D14 1.18175 -0.00052 -0.01466 0.00841 -0.00604 1.17571 D15 -3.13414 -0.00069 -0.00305 -0.00085 -0.00403 -3.13817 D16 0.87371 0.00076 0.00336 0.00903 0.01237 0.88608 D17 -3.08586 -0.00046 -0.01434 0.00018 -0.01382 -3.09968 D18 -1.11857 -0.00062 -0.00274 -0.00907 -0.01181 -1.13037 D19 -0.16455 0.00017 -0.11802 -0.12469 -0.24258 -0.40714 D20 3.09608 -0.00159 -0.13417 -0.18219 -0.31625 2.77983 D21 -2.47818 0.00077 -0.11193 -0.09253 -0.20401 -2.68219 D22 0.78246 -0.00099 -0.12808 -0.15003 -0.27768 0.50478 D23 1.91521 0.00027 -0.11889 -0.12436 -0.24380 1.67140 D24 -1.10735 -0.00149 -0.13503 -0.18186 -0.31747 -1.42481 Item Value Threshold Converged? Maximum Force 0.003969 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.453844 0.001800 NO RMS Displacement 0.095193 0.001200 NO Predicted change in Energy=-8.520093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000256 0.045969 -0.035712 2 6 0 -0.021239 0.021180 1.494241 3 6 0 1.382837 -0.148255 2.108190 4 5 0 1.500792 -0.011695 3.661449 5 1 0 0.676653 0.605145 4.289157 6 1 0 2.430951 -0.472768 4.265235 7 1 0 1.870072 -1.053553 1.712677 8 1 0 2.037035 0.673149 1.745470 9 1 0 -0.677626 -0.785824 1.850363 10 1 0 -0.463730 0.950926 1.872563 11 1 0 -1.012642 0.165437 -0.433006 12 1 0 0.612321 0.871849 -0.428045 13 1 0 0.409317 -0.889000 -0.442501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530305 0.000000 3 C 2.558432 1.541775 0.000000 4 B 3.990481 2.648480 1.563705 0.000000 5 H 4.413014 2.939324 2.413074 1.205701 0.000000 6 H 4.967445 3.733045 2.420060 1.200975 2.059133 7 H 2.786041 2.186281 1.101542 2.240435 3.288432 8 H 2.777487 2.173631 1.110966 2.104173 2.885413 9 H 2.169950 1.099510 2.172205 2.936803 3.117144 10 H 2.162347 1.096974 2.161834 2.825968 2.694433 11 H 1.094567 2.172089 3.506337 4.807628 5.034470 12 H 1.100285 2.195500 2.840211 4.277147 4.725174 13 H 1.098624 2.182837 2.828864 4.336287 4.969158 6 7 8 9 10 6 H 0.000000 7 H 2.677209 0.000000 8 H 2.795981 1.735066 0.000000 9 H 3.948779 2.565424 3.083665 0.000000 10 H 4.016336 3.080606 2.519352 1.750013 0.000000 11 H 5.859957 3.794724 3.782071 2.496178 2.496787 12 H 5.209825 3.141942 2.606426 3.098868 2.541050 13 H 5.140333 2.608769 3.142768 2.539549 3.083351 11 12 13 11 H 0.000000 12 H 1.771877 0.000000 13 H 1.770280 1.772571 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.848915 0.143472 0.051333 2 6 0 -0.482821 -0.528800 -0.102535 3 6 0 0.687966 0.469754 -0.006530 4 5 0 2.132173 -0.128932 0.025361 5 1 0 2.320383 -1.262319 0.391044 6 1 0 3.093321 0.529533 -0.266118 7 1 0 0.567846 1.277237 -0.746081 8 1 0 0.628646 1.003272 0.966140 9 1 0 -0.430739 -1.064761 -1.061156 10 1 0 -0.359146 -1.295626 0.672084 11 1 0 -2.652465 -0.595890 -0.024336 12 1 0 -1.953407 0.651991 1.021445 13 1 0 -2.012687 0.894665 -0.733435 --------------------------------------------------------------------- Rotational constants (GHZ): 24.6737199 3.7272688 3.4629139 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.2168515168 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999983 0.005424 0.000677 -0.001925 Ang= 0.66 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999875 -0.015665 0.001124 -0.001593 Ang= -1.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571595872 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0106 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 -0.001934881 -0.001417728 -0.001392849 2 6 0.004589413 0.002454111 0.000229437 3 6 -0.001771097 -0.001195522 0.001724045 4 5 -0.000718754 -0.000911588 0.001044943 5 1 0.001838155 -0.001069311 -0.001593296 6 1 -0.000259974 0.000861432 -0.001198455 7 1 -0.000040746 0.000295915 0.001950377 8 1 -0.000186802 0.000717477 0.000090756 9 1 0.000850223 -0.000106623 -0.001492077 10 1 -0.000582639 0.000693571 0.000108819 11 1 -0.000806393 0.000080590 -0.001956587 12 1 -0.000784924 -0.001227481 0.002216998 13 1 -0.000191582 0.000825158 0.000267888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589413 RMS 0.001383721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003261500 RMS 0.001160151 Search for a local minimum. Step number 19 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 17 19 DE= -5.72D-05 DEPred=-8.52D-04 R= 6.71D-02 Trust test= 6.71D-02 RLast= 2.02D-01 DXMaxT set to 5.02D-02 ITU= -1 -1 0 0 1 0 0 -1 -1 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Linear search step of 0.058 exceeds DXMaxT= 0.050 but not scaled. Quartic linear search produced a step of -0.47722. Iteration 1 RMS(Cart)= 0.01905182 RMS(Int)= 0.00025958 Iteration 2 RMS(Cart)= 0.00027048 RMS(Int)= 0.00008407 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89186 0.00078 0.00230 0.00000 0.00230 2.89415 R2 2.06843 0.00147 0.00378 0.00000 0.00378 2.07221 R3 2.07924 -0.00215 -0.00597 0.00000 -0.00597 2.07327 R4 2.07610 -0.00087 -0.00306 0.00000 -0.00306 2.07304 R5 2.91353 -0.00009 -0.00714 0.00000 -0.00714 2.90639 R6 2.07777 -0.00091 -0.00188 0.00000 -0.00188 2.07589 R7 2.07298 0.00086 0.00221 0.00000 0.00221 2.07519 R8 2.95497 -0.00177 -0.00880 0.00000 -0.00880 2.94618 R9 2.08161 -0.00096 -0.00306 0.00000 -0.00306 2.07855 R10 2.09942 0.00039 0.00380 0.00000 0.00380 2.10322 R11 2.27844 -0.00263 -0.01082 0.00000 -0.01082 2.26762 R12 2.26951 -0.00113 -0.00340 0.00000 -0.00340 2.26611 A1 1.93014 0.00272 0.01861 0.00000 0.01860 1.94873 A2 1.95677 -0.00278 -0.01929 0.00000 -0.01930 1.93748 A3 1.94081 0.00011 -0.00015 0.00000 -0.00005 1.94076 A4 1.87908 0.00003 0.00102 0.00000 0.00091 1.87999 A5 1.87869 -0.00088 0.00020 0.00000 0.00029 1.87898 A6 1.87511 0.00080 -0.00052 0.00000 -0.00041 1.87470 A7 1.96829 0.00326 0.01311 0.00000 0.01316 1.98144 A8 1.92207 -0.00193 -0.01686 0.00000 -0.01689 1.90518 A9 1.91424 -0.00080 0.00094 0.00000 0.00107 1.91532 A10 1.91137 -0.00086 -0.00758 0.00000 -0.00764 1.90373 A11 1.89986 -0.00064 0.00536 0.00000 0.00544 1.90530 A12 1.84374 0.00081 0.00436 0.00000 0.00436 1.84810 A13 2.04277 0.00261 0.02187 0.00000 0.02184 2.06461 A14 1.92853 0.00048 0.01083 0.00000 0.01074 1.93927 A15 1.90181 -0.00110 -0.00047 0.00000 -0.00059 1.90122 A16 1.97693 -0.00238 -0.02347 0.00000 -0.02329 1.95365 A17 1.78782 -0.00053 -0.01535 0.00000 -0.01527 1.77255 A18 1.80282 0.00063 0.00256 0.00000 0.00279 1.80561 A19 2.10628 0.00013 0.00800 0.00000 0.00808 2.11436 A20 2.12267 -0.00080 -0.01398 0.00000 -0.01390 2.10876 A21 2.05339 0.00064 0.00473 0.00000 0.00480 2.05819 D1 3.13970 -0.00013 -0.00722 0.00000 -0.00725 3.13245 D2 0.99884 0.00009 0.00591 0.00000 0.00584 1.00467 D3 -1.02307 0.00069 0.00966 0.00000 0.00960 -1.01347 D4 -1.04619 -0.00008 -0.00654 0.00000 -0.00647 -1.05265 D5 3.09613 0.00014 0.00658 0.00000 0.00662 3.10276 D6 1.07423 0.00074 0.01033 0.00000 0.01038 1.08461 D7 1.05345 -0.00089 -0.02006 0.00000 -0.02005 1.03340 D8 -1.08742 -0.00066 -0.00694 0.00000 -0.00696 -1.09437 D9 -3.10932 -0.00007 -0.00319 0.00000 -0.00319 -3.11251 D10 3.01463 0.00077 0.01120 0.00000 0.01122 3.02585 D11 -0.97113 0.00023 0.00901 0.00000 0.00891 -0.96223 D12 0.99818 0.00062 0.01768 0.00000 0.01767 1.01584 D13 -1.12172 -0.00008 -0.00709 0.00000 -0.00704 -1.12876 D14 1.17571 -0.00061 -0.00928 0.00000 -0.00935 1.16635 D15 -3.13817 -0.00022 -0.00061 0.00000 -0.00060 -3.13877 D16 0.88608 0.00007 -0.00312 0.00000 -0.00303 0.88305 D17 -3.09968 -0.00047 -0.00530 0.00000 -0.00534 -3.10502 D18 -1.13037 -0.00008 0.00337 0.00000 0.00342 -1.12696 D19 -0.40714 0.00021 0.01787 0.00000 0.01791 -0.38923 D20 2.77983 0.00089 0.03962 0.00000 0.03967 2.81950 D21 -2.68219 -0.00064 0.00451 0.00000 0.00430 -2.67789 D22 0.50478 0.00003 0.02627 0.00000 0.02606 0.53084 D23 1.67140 -0.00014 0.01773 0.00000 0.01789 1.68930 D24 -1.42481 0.00054 0.03949 0.00000 0.03966 -1.38516 Item Value Threshold Converged? Maximum Force 0.003262 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.052573 0.001800 NO RMS Displacement 0.019013 0.001200 NO Predicted change in Energy=-2.645856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005154 0.041795 -0.042495 2 6 0 -0.023104 0.031252 1.488884 3 6 0 1.368875 -0.147760 2.117996 4 5 0 1.502549 -0.017595 3.665842 5 1 0 0.689201 0.584714 4.310535 6 1 0 2.458771 -0.458990 4.239276 7 1 0 1.861830 -1.054560 1.737813 8 1 0 2.032204 0.674117 1.766954 9 1 0 -0.680709 -0.777259 1.836159 10 1 0 -0.469810 0.962871 1.860991 11 1 0 -1.012784 0.161656 -0.458156 12 1 0 0.612973 0.864506 -0.422963 13 1 0 0.410157 -0.892187 -0.440754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531520 0.000000 3 C 2.567413 1.537996 0.000000 4 B 4.003555 2.658787 1.559050 0.000000 5 H 4.441368 2.962332 2.409502 1.199974 0.000000 6 H 4.965408 3.736937 2.405112 1.199174 2.055669 7 H 2.803055 2.189504 1.099922 2.218485 3.268206 8 H 2.797279 2.171380 1.112978 2.089205 2.877751 9 H 2.157907 1.098514 2.162520 2.948125 3.139134 10 H 2.165073 1.098146 2.163404 2.847631 2.736161 11 H 1.096567 2.188021 3.522016 4.833880 5.080959 12 H 1.097128 2.180382 2.837701 4.276421 4.742372 13 H 1.097003 2.182649 2.832051 4.338475 4.983357 6 7 8 9 10 6 H 0.000000 7 H 2.639765 0.000000 8 H 2.752865 1.737297 0.000000 9 H 3.966434 2.559506 3.077528 0.000000 10 H 4.031689 3.085733 2.520377 1.753040 0.000000 11 H 5.873906 3.816394 3.806007 2.501143 2.513008 12 H 5.186047 3.148239 2.616525 3.077764 2.529533 13 H 5.127100 2.622951 3.155681 2.527356 3.084414 11 12 13 11 H 0.000000 12 H 1.771531 0.000000 13 H 1.770776 1.768451 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.855876 0.147641 0.048457 2 6 0 -0.488222 -0.526286 -0.096106 3 6 0 0.692460 0.455216 -0.006224 4 5 0 2.138064 -0.128085 0.018832 5 1 0 2.345152 -1.258840 0.362992 6 1 0 3.083761 0.562220 -0.240307 7 1 0 0.589630 1.267038 -0.741207 8 1 0 0.648491 0.984369 0.971929 9 1 0 -0.445447 -1.052072 -1.059669 10 1 0 -0.372938 -1.300433 0.674173 11 1 0 -2.674623 -0.577650 -0.029418 12 1 0 -1.946144 0.650008 1.019626 13 1 0 -2.008377 0.906363 -0.729039 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0384848 3.7035945 3.4465626 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.2179835192 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.002771 0.000347 -0.000979 Ang= 0.34 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.002655 -0.000330 0.000946 Ang= -0.33 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571863568 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0105 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 -0.000071629 0.000247295 -0.000270542 2 6 -0.000148393 -0.000239275 0.000048337 3 6 0.000419885 0.000238541 0.000080260 4 5 -0.000044355 0.000198577 0.000697905 5 1 -0.000110105 -0.000203890 -0.000033145 6 1 0.000008440 0.000237380 -0.000404640 7 1 -0.000101602 -0.000178172 -0.000237434 8 1 0.000058428 -0.000317144 0.000035261 9 1 -0.000195272 0.000076426 0.000100133 10 1 -0.000085812 -0.000059343 0.000004782 11 1 0.000125877 -0.000009741 0.000199738 12 1 0.000081546 0.000139732 -0.000231858 13 1 0.000062992 -0.000130385 0.000011203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697905 RMS 0.000208142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393018 RMS 0.000146818 Search for a local minimum. Step number 20 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 17 19 20 ITU= 0 -1 -1 0 0 1 0 0 -1 -1 1 -1 1 1 1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00226 0.00242 0.02787 0.03572 Eigenvalues --- 0.03782 0.04450 0.04977 0.05377 0.05522 Eigenvalues --- 0.07137 0.08362 0.11490 0.12396 0.13850 Eigenvalues --- 0.14593 0.15690 0.16223 0.16756 0.18647 Eigenvalues --- 0.22883 0.26005 0.27033 0.28170 0.31150 Eigenvalues --- 0.31521 0.34376 0.34719 0.34771 0.34813 Eigenvalues --- 0.34840 0.35052 0.35577 RFO step: Lambda=-3.55565570D-04 EMin= 1.15098289D-04 Quartic linear search produced a step of -0.00001. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.05622689 RMS(Int)= 0.00349081 Iteration 2 RMS(Cart)= 0.00370890 RMS(Int)= 0.00002968 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00002762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89415 0.00030 -0.00000 0.00066 0.00066 2.89481 R2 2.07221 -0.00019 -0.00000 -0.00077 -0.00077 2.07144 R3 2.07327 0.00023 0.00000 0.00112 0.00112 2.07439 R4 2.07304 0.00013 0.00000 0.00067 0.00067 2.07370 R5 2.90639 0.00027 0.00000 -0.00276 -0.00276 2.90363 R6 2.07589 0.00009 0.00000 0.00031 0.00031 2.07620 R7 2.07519 -0.00001 -0.00000 -0.00022 -0.00022 2.07498 R8 2.94618 0.00027 0.00000 -0.00088 -0.00088 2.94530 R9 2.07855 0.00018 0.00000 0.00194 0.00194 2.08049 R10 2.10322 -0.00021 -0.00000 0.00165 0.00165 2.10488 R11 2.26762 -0.00005 0.00000 -0.00014 -0.00014 2.26748 R12 2.26611 -0.00027 0.00000 -0.00165 -0.00165 2.26446 A1 1.94873 -0.00023 -0.00000 -0.00227 -0.00227 1.94647 A2 1.93748 0.00029 0.00000 0.00392 0.00393 1.94140 A3 1.94076 -0.00010 0.00000 -0.00087 -0.00087 1.93989 A4 1.87999 -0.00002 -0.00000 -0.00070 -0.00070 1.87929 A5 1.87898 0.00012 -0.00000 -0.00057 -0.00057 1.87841 A6 1.87470 -0.00005 0.00000 0.00045 0.00045 1.87515 A7 1.98144 -0.00012 -0.00000 -0.00093 -0.00093 1.98051 A8 1.90518 0.00009 0.00000 0.00456 0.00456 1.90974 A9 1.91532 -0.00002 -0.00000 -0.00230 -0.00230 1.91301 A10 1.90373 0.00009 0.00000 -0.00007 -0.00007 1.90366 A11 1.90530 0.00006 -0.00000 -0.00228 -0.00229 1.90301 A12 1.84810 -0.00010 -0.00000 0.00119 0.00119 1.84929 A13 2.06461 0.00004 -0.00000 0.01417 0.01413 2.07874 A14 1.93927 -0.00017 -0.00000 -0.00159 -0.00156 1.93771 A15 1.90122 0.00005 0.00000 0.01142 0.01143 1.91265 A16 1.95365 0.00017 0.00000 -0.00594 -0.00597 1.94768 A17 1.77255 -0.00005 0.00000 -0.00974 -0.00987 1.76268 A18 1.80561 -0.00004 -0.00000 -0.01164 -0.01168 1.79393 A19 2.11436 0.00015 -0.00000 0.00859 0.00856 2.12292 A20 2.10876 -0.00039 0.00000 -0.00921 -0.00923 2.09953 A21 2.05819 0.00024 -0.00000 -0.00015 -0.00018 2.05802 D1 3.13245 0.00001 0.00000 0.00611 0.00611 3.13856 D2 1.00467 -0.00009 -0.00000 0.00351 0.00351 1.00818 D3 -1.01347 -0.00001 -0.00000 0.00078 0.00079 -1.01268 D4 -1.05265 0.00002 0.00000 0.00637 0.00637 -1.04629 D5 3.10276 -0.00008 -0.00000 0.00377 0.00376 3.10652 D6 1.08461 0.00000 -0.00000 0.00104 0.00104 1.08566 D7 1.03340 0.00008 0.00000 0.00897 0.00897 1.04237 D8 -1.09437 -0.00002 0.00000 0.00637 0.00637 -1.08801 D9 -3.11251 0.00006 0.00000 0.00364 0.00365 -3.10887 D10 3.02585 -0.00011 -0.00000 -0.01637 -0.01634 3.00951 D11 -0.96223 0.00001 -0.00000 -0.01295 -0.01293 -0.97516 D12 1.01584 -0.00010 -0.00000 -0.02129 -0.02133 0.99451 D13 -1.12876 -0.00001 0.00000 -0.01119 -0.01117 -1.13992 D14 1.16635 0.00010 0.00000 -0.00778 -0.00776 1.15859 D15 -3.13877 -0.00000 0.00000 -0.01611 -0.01616 3.12826 D16 0.88305 -0.00005 0.00000 -0.01106 -0.01104 0.87202 D17 -3.10502 0.00006 0.00000 -0.00764 -0.00763 -3.11265 D18 -1.12696 -0.00004 -0.00000 -0.01598 -0.01603 -1.14299 D19 -0.38923 0.00012 -0.00000 0.15620 0.15622 -0.23301 D20 2.81950 0.00015 -0.00000 0.16992 0.16994 2.98944 D21 -2.67789 0.00015 -0.00000 0.15070 0.15074 -2.52715 D22 0.53084 0.00018 -0.00000 0.16442 0.16446 0.69530 D23 1.68930 0.00016 -0.00000 0.17098 0.17092 1.86021 D24 -1.38516 0.00019 -0.00000 0.18470 0.18464 -1.20052 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.263059 0.001800 NO RMS Displacement 0.056180 0.001200 NO Predicted change in Energy=-1.592650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000041 0.047917 -0.045259 2 6 0 -0.029826 0.037388 1.486281 3 6 0 1.353678 -0.162768 2.124091 4 5 0 1.504583 -0.017658 3.668550 5 1 0 0.640046 0.470690 4.342232 6 1 0 2.531799 -0.319785 4.206573 7 1 0 1.828861 -1.084924 1.755427 8 1 0 2.047851 0.631872 1.767243 9 1 0 -0.703496 -0.758233 1.833053 10 1 0 -0.460396 0.978594 1.852908 11 1 0 -1.002181 0.189389 -0.466093 12 1 0 0.638126 0.856432 -0.424914 13 1 0 0.395912 -0.896353 -0.440012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531868 0.000000 3 C 2.565697 1.536537 0.000000 4 B 4.007533 2.668284 1.558584 0.000000 5 H 4.454035 2.965289 2.414683 1.199898 0.000000 6 H 4.962165 3.753596 2.397782 1.198300 2.054746 7 H 2.805420 2.187862 1.100947 2.214555 3.244191 8 H 2.796371 2.179241 1.113853 2.081345 2.939126 9 H 2.161688 1.098678 2.161306 2.965318 3.100216 10 H 2.163608 1.098032 2.160350 2.854858 2.768696 11 H 1.096159 2.186400 3.518968 4.839629 5.088814 12 H 1.097720 2.183956 2.836936 4.274486 4.782728 13 H 1.097356 2.182598 2.833741 4.345290 4.979786 6 7 8 9 10 6 H 0.000000 7 H 2.662269 0.000000 8 H 2.662741 1.730747 0.000000 9 H 4.036455 2.554522 3.083282 0.000000 10 H 4.022283 3.083554 2.533546 1.753870 0.000000 11 H 5.880653 3.817568 3.806084 2.504650 2.508812 12 H 5.140054 3.152872 2.615971 3.083101 2.531827 13 H 5.146378 2.628470 3.152198 2.528755 3.083208 11 12 13 11 H 0.000000 12 H 1.771228 0.000000 13 H 1.770362 1.769506 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.855677 0.154828 0.052086 2 6 0 -0.492896 -0.532047 -0.080765 3 6 0 0.692217 0.444701 -0.031618 4 5 0 2.142004 -0.124651 0.024441 5 1 0 2.355340 -1.280395 0.266307 6 1 0 3.083703 0.606924 -0.093553 7 1 0 0.592936 1.225212 -0.801702 8 1 0 0.656266 1.028007 0.916607 9 1 0 -0.456972 -1.092866 -1.024844 10 1 0 -0.376347 -1.276969 0.717472 11 1 0 -2.677088 -0.569789 0.009924 12 1 0 -1.937080 0.695931 1.003701 13 1 0 -2.012641 0.882310 -0.754339 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0878563 3.6992498 3.4372534 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1920994700 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.00D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999937 0.011231 -0.000394 0.000344 Ang= 1.29 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571858080 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0105 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 -0.000306085 -0.000256048 -0.000212215 2 6 0.000654050 0.000251322 0.000382730 3 6 0.001648332 0.001140453 0.000000003 4 5 -0.000919827 0.000686083 0.000406732 5 1 -0.000046869 -0.000206949 0.000083684 6 1 0.000081932 -0.000804099 -0.000229585 7 1 0.000323326 -0.000275716 0.000256055 8 1 -0.000793961 -0.000622723 -0.000738150 9 1 -0.000170136 0.000220676 -0.000154054 10 1 -0.000425021 -0.000073838 0.000053286 11 1 -0.000083059 0.000009992 -0.000079986 12 1 -0.000055471 -0.000144946 0.000249699 13 1 0.000092789 0.000075793 -0.000018199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648332 RMS 0.000488681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186681 RMS 0.000330405 Search for a local minimum. Step number 21 out of a maximum of 67 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 18 17 19 20 21 DE= 5.49D-06 DEPred=-1.59D-04 R=-3.45D-02 Trust test=-3.45D-02 RLast= 4.11D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 1 0 0 -1 -1 1 -1 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00098 0.00223 0.00241 0.01309 0.03303 Eigenvalues --- 0.03585 0.04111 0.04875 0.05374 0.05527 Eigenvalues --- 0.06691 0.08320 0.10214 0.12330 0.14132 Eigenvalues --- 0.14660 0.15705 0.16238 0.16948 0.17937 Eigenvalues --- 0.22708 0.25951 0.26983 0.27850 0.31061 Eigenvalues --- 0.31558 0.34294 0.34735 0.34769 0.34804 Eigenvalues --- 0.34822 0.35027 0.35756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 RFO step: Lambda=-2.22709523D-04. DidBck=T Rises=T En-DIIS coefs: 0.49259 0.50741 Iteration 1 RMS(Cart)= 0.02265405 RMS(Int)= 0.00067728 Iteration 2 RMS(Cart)= 0.00067839 RMS(Int)= 0.00011825 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00011825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89481 0.00005 -0.00033 0.00492 0.00459 2.89940 R2 2.07144 0.00011 0.00039 -0.00131 -0.00092 2.07052 R3 2.07439 -0.00023 -0.00057 0.00069 0.00013 2.07452 R4 2.07370 -0.00003 -0.00034 0.00045 0.00011 2.07381 R5 2.90363 0.00018 0.00140 -0.00613 -0.00473 2.89890 R6 2.07620 -0.00010 -0.00016 0.00059 0.00044 2.07664 R7 2.07498 0.00012 0.00011 0.00094 0.00105 2.07603 R8 2.94530 0.00014 0.00045 0.00289 0.00333 2.94863 R9 2.08049 0.00028 -0.00098 0.00547 0.00449 2.08498 R10 2.10488 -0.00070 -0.00084 -0.00304 -0.00387 2.10100 R11 2.26748 -0.00000 0.00007 -0.00020 -0.00012 2.26735 R12 2.26446 0.00017 0.00084 0.00069 0.00153 2.26599 A1 1.94647 0.00013 0.00115 -0.00397 -0.00282 1.94365 A2 1.94140 -0.00031 -0.00199 0.00274 0.00074 1.94215 A3 1.93989 0.00008 0.00044 -0.00194 -0.00150 1.93840 A4 1.87929 0.00009 0.00035 0.00052 0.00087 1.88016 A5 1.87841 -0.00002 0.00029 0.00398 0.00427 1.88268 A6 1.87515 0.00004 -0.00023 -0.00112 -0.00135 1.87380 A7 1.98051 0.00013 0.00047 -0.00085 -0.00038 1.98013 A8 1.90974 -0.00022 -0.00232 -0.00092 -0.00325 1.90649 A9 1.91301 -0.00004 0.00117 -0.00486 -0.00374 1.90928 A10 1.90366 0.00009 0.00004 0.00645 0.00649 1.91015 A11 1.90301 0.00015 0.00116 0.01356 0.01473 1.91773 A12 1.84929 -0.00013 -0.00061 -0.01427 -0.01494 1.83436 A13 2.07874 -0.00086 -0.00717 -0.00056 -0.00794 2.07081 A14 1.93771 0.00057 0.00079 -0.00593 -0.00541 1.93230 A15 1.91265 -0.00044 -0.00580 0.01322 0.00735 1.92000 A16 1.94768 -0.00019 0.00303 -0.01832 -0.01545 1.93222 A17 1.76268 0.00119 0.00501 0.02521 0.03029 1.79297 A18 1.79393 -0.00016 0.00593 -0.01044 -0.00435 1.78959 A19 2.12292 0.00045 -0.00434 0.03162 0.02686 2.14978 A20 2.09953 -0.00071 0.00468 -0.04406 -0.03980 2.05974 A21 2.05802 0.00029 0.00009 0.01573 0.01540 2.07342 D1 3.13856 -0.00004 -0.00310 -0.01124 -0.01433 3.12422 D2 1.00818 -0.00009 -0.00178 -0.01829 -0.02005 0.98813 D3 -1.01268 0.00021 -0.00040 0.00212 0.00170 -1.01099 D4 -1.04629 -0.00005 -0.00323 -0.01141 -0.01463 -1.06092 D5 3.10652 -0.00010 -0.00191 -0.01846 -0.02036 3.08616 D6 1.08566 0.00020 -0.00053 0.00195 0.00140 1.08705 D7 1.04237 -0.00016 -0.00455 -0.01229 -0.01684 1.02553 D8 -1.08801 -0.00020 -0.00323 -0.01935 -0.02256 -1.11056 D9 -3.10887 0.00010 -0.00185 0.00106 -0.00081 -3.10968 D10 3.00951 0.00050 0.00829 -0.00167 0.00660 3.01610 D11 -0.97516 -0.00003 0.00656 -0.03666 -0.03007 -1.00523 D12 0.99451 -0.00015 0.01083 -0.04498 -0.03413 0.96038 D13 -1.13992 0.00038 0.00567 0.00128 0.00691 -1.13301 D14 1.15859 -0.00015 0.00394 -0.03370 -0.02976 1.12884 D15 3.12826 -0.00028 0.00820 -0.04203 -0.03381 3.09445 D16 0.87202 0.00035 0.00560 -0.00479 0.00077 0.87279 D17 -3.11265 -0.00018 0.00387 -0.03977 -0.03589 3.13464 D18 -1.14299 -0.00030 0.00813 -0.04810 -0.03995 -1.18294 D19 -0.23301 0.00011 -0.07927 0.06684 -0.01239 -0.24540 D20 2.98944 -0.00047 -0.08623 0.01737 -0.06883 2.92061 D21 -2.52715 0.00031 -0.07649 0.09650 0.01986 -2.50729 D22 0.69530 -0.00027 -0.08345 0.04703 -0.03658 0.65873 D23 1.86021 -0.00002 -0.08672 0.10229 0.01569 1.87590 D24 -1.20052 -0.00060 -0.09369 0.05282 -0.04075 -1.24127 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.094671 0.001800 NO RMS Displacement 0.022800 0.001200 NO Predicted change in Energy=-1.115954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002903 0.047667 -0.045378 2 6 0 -0.025092 0.042255 1.488653 3 6 0 1.358644 -0.144804 2.123898 4 5 0 1.497262 0.000519 3.671268 5 1 0 0.645875 0.485066 4.364054 6 1 0 2.516642 -0.369883 4.182672 7 1 0 1.823655 -1.083271 1.776963 8 1 0 2.060436 0.628043 1.741405 9 1 0 -0.697632 -0.754547 1.835635 10 1 0 -0.478177 0.976113 1.848533 11 1 0 -1.003374 0.165557 -0.462520 12 1 0 0.622274 0.868573 -0.429606 13 1 0 0.421583 -0.888727 -0.435496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534296 0.000000 3 C 2.565314 1.534032 0.000000 4 B 4.006094 2.661412 1.560348 0.000000 5 H 4.477479 2.985667 2.433736 1.199832 0.000000 6 H 4.936561 3.726662 2.372798 1.199111 2.064850 7 H 2.813376 2.183529 1.103322 2.206699 3.246518 8 H 2.786192 2.180930 1.111803 2.106020 2.983238 9 H 2.161598 1.098908 2.164059 2.959262 3.120024 10 H 2.163411 1.098585 2.169376 2.859459 2.798654 11 H 1.095673 2.186164 3.516392 4.834110 5.110570 12 H 1.097787 2.186687 2.844215 4.282089 4.809034 13 H 1.097415 2.183711 2.825244 4.337437 4.997329 6 7 8 9 10 6 H 0.000000 7 H 2.603188 0.000000 8 H 2.676521 1.727983 0.000000 9 H 3.998513 2.543302 3.086644 0.000000 10 H 4.028505 3.089436 2.564602 1.744566 0.000000 11 H 5.852778 3.816667 3.802382 2.494311 2.504755 12 H 5.137656 3.181503 2.615234 3.083502 2.532287 13 H 5.097641 2.626524 3.118546 2.535485 3.082853 11 12 13 11 H 0.000000 12 H 1.771453 0.000000 13 H 1.772779 1.768732 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.855833 0.152706 0.048482 2 6 0 -0.488265 -0.530692 -0.081088 3 6 0 0.691557 0.447790 -0.019074 4 5 0 2.140278 -0.129475 0.032490 5 1 0 2.380179 -1.280702 0.270654 6 1 0 3.054015 0.624842 -0.151781 7 1 0 0.604809 1.214167 -0.808036 8 1 0 0.635571 1.052663 0.912108 9 1 0 -0.450878 -1.089333 -1.026669 10 1 0 -0.384559 -1.291178 0.704911 11 1 0 -2.673081 -0.574081 -0.017750 12 1 0 -1.950501 0.675479 1.009149 13 1 0 -2.001694 0.896690 -0.744948 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9683681 3.7056672 3.4403054 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1799984167 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.08D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001088 0.000650 -0.000774 Ang= -0.17 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571760169 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0105 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 -0.000089631 -0.000306198 0.001009356 2 6 -0.001888451 0.001190293 -0.002485004 3 6 -0.000275859 0.000414101 0.000612569 4 5 0.001917657 -0.003724619 -0.000642170 5 1 0.000350214 0.000479503 -0.000907381 6 1 -0.000225970 0.001398932 0.001846114 7 1 -0.000367097 0.000641301 0.000898316 8 1 -0.000894346 0.000232377 -0.000160383 9 1 0.000823528 -0.000645176 -0.000105401 10 1 0.001208531 0.000514525 0.000196939 11 1 -0.000190714 -0.000132674 -0.000535253 12 1 -0.000100895 -0.000097036 0.000418972 13 1 -0.000266969 0.000034670 -0.000146674 ------------------------------------------------------------------- Cartesian Forces: Max 0.003724619 RMS 0.001052326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003640710 RMS 0.000795122 Search for a local minimum. Step number 22 out of a maximum of 67 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 18 17 19 20 21 22 DE= 9.79D-05 DEPred=-1.12D-04 R=-8.77D-01 Trust test=-8.77D-01 RLast= 1.49D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 1 0 0 -1 -1 1 -1 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00132 0.00238 0.00244 0.02417 0.03479 Eigenvalues --- 0.03857 0.04237 0.04843 0.05385 0.05533 Eigenvalues --- 0.07659 0.08325 0.11108 0.12333 0.14485 Eigenvalues --- 0.14793 0.15724 0.16245 0.16892 0.18866 Eigenvalues --- 0.22954 0.25973 0.26965 0.28193 0.31152 Eigenvalues --- 0.31591 0.34224 0.34731 0.34763 0.34813 Eigenvalues --- 0.34880 0.35065 0.35707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 RFO step: Lambda=-3.45221300D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31300 0.37305 0.31395 Iteration 1 RMS(Cart)= 0.01695142 RMS(Int)= 0.00032371 Iteration 2 RMS(Cart)= 0.00031234 RMS(Int)= 0.00002329 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89940 -0.00076 -0.00336 0.00000 -0.00336 2.89604 R2 2.07052 0.00036 0.00087 0.00000 0.00087 2.07139 R3 2.07452 -0.00028 -0.00044 0.00000 -0.00044 2.07408 R4 2.07381 -0.00008 -0.00029 0.00000 -0.00029 2.07353 R5 2.89890 0.00121 0.00412 0.00000 0.00412 2.90302 R6 2.07664 -0.00007 -0.00040 0.00000 -0.00040 2.07624 R7 2.07603 0.00000 -0.00065 0.00000 -0.00065 2.07537 R8 2.94863 0.00030 -0.00201 0.00000 -0.00201 2.94662 R9 2.08498 -0.00098 -0.00369 0.00000 -0.00369 2.08129 R10 2.10100 -0.00035 0.00214 0.00000 0.00214 2.10315 R11 2.26735 -0.00058 0.00013 0.00000 0.00013 2.26748 R12 2.26599 0.00016 -0.00053 0.00000 -0.00053 2.26546 A1 1.94365 0.00065 0.00265 0.00000 0.00265 1.94630 A2 1.94215 -0.00062 -0.00174 0.00000 -0.00174 1.94040 A3 1.93840 0.00023 0.00130 0.00000 0.00130 1.93970 A4 1.88016 0.00000 -0.00038 0.00000 -0.00038 1.87978 A5 1.88268 -0.00045 -0.00276 0.00000 -0.00275 1.87993 A6 1.87380 0.00017 0.00078 0.00000 0.00078 1.87459 A7 1.98013 0.00123 0.00055 0.00000 0.00055 1.98069 A8 1.90649 -0.00039 0.00080 0.00000 0.00081 1.90729 A9 1.90928 0.00009 0.00329 0.00000 0.00330 1.91258 A10 1.91015 -0.00064 -0.00444 0.00000 -0.00444 1.90571 A11 1.91773 -0.00107 -0.00940 0.00000 -0.00940 1.90834 A12 1.83436 0.00074 0.00989 0.00000 0.00990 1.84425 A13 2.07081 0.00095 0.00102 0.00000 0.00107 2.07188 A14 1.93230 0.00031 0.00421 0.00000 0.00424 1.93654 A15 1.92000 -0.00109 -0.00864 0.00000 -0.00860 1.91140 A16 1.93222 -0.00094 0.01249 0.00000 0.01252 1.94474 A17 1.79297 0.00027 -0.01771 0.00000 -0.01766 1.77531 A18 1.78959 0.00040 0.00665 0.00000 0.00662 1.79621 A19 2.14978 -0.00252 -0.02114 0.00000 -0.02107 2.12871 A20 2.05974 0.00364 0.03024 0.00000 0.03032 2.09005 A21 2.07342 -0.00114 -0.01053 0.00000 -0.01045 2.06297 D1 3.12422 0.00008 0.00793 0.00000 0.00793 3.13215 D2 0.98813 0.00035 0.01268 0.00000 0.01267 1.00080 D3 -1.01099 -0.00037 -0.00141 0.00000 -0.00141 -1.01240 D4 -1.06092 0.00009 0.00805 0.00000 0.00805 -1.05287 D5 3.08616 0.00036 0.01280 0.00000 0.01280 3.09896 D6 1.08705 -0.00036 -0.00129 0.00000 -0.00128 1.08577 D7 1.02553 0.00005 0.00875 0.00000 0.00875 1.03428 D8 -1.11056 0.00032 0.01350 0.00000 0.01350 -1.09707 D9 -3.10968 -0.00040 -0.00059 0.00000 -0.00059 -3.11026 D10 3.01610 0.00030 0.00060 0.00000 0.00059 3.01669 D11 -1.00523 0.00012 0.02472 0.00000 0.02471 -0.98052 D12 0.96038 0.00016 0.03014 0.00000 0.03016 0.99054 D13 -1.13301 0.00017 -0.00124 0.00000 -0.00125 -1.13426 D14 1.12884 -0.00001 0.02288 0.00000 0.02287 1.15171 D15 3.09445 0.00003 0.02830 0.00000 0.02832 3.12277 D16 0.87279 0.00010 0.00293 0.00000 0.00293 0.87571 D17 3.13464 -0.00008 0.02705 0.00000 0.02705 -3.12150 D18 -1.18294 -0.00004 0.03248 0.00000 0.03250 -1.15044 D19 -0.24540 -0.00009 -0.04053 0.00000 -0.04054 -0.28594 D20 2.92061 0.00097 -0.00607 0.00000 -0.00607 2.91454 D21 -2.50729 -0.00048 -0.06097 0.00000 -0.06095 -2.56824 D22 0.65873 0.00059 -0.02650 0.00000 -0.02648 0.63224 D23 1.87590 -0.00072 -0.06444 0.00000 -0.06445 1.81145 D24 -1.24127 0.00035 -0.02997 0.00000 -0.02999 -1.27126 Item Value Threshold Converged? Maximum Force 0.003641 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.051389 0.001800 NO RMS Displacement 0.017012 0.001200 NO Predicted change in Energy=-1.608996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000687 0.046039 -0.044469 2 6 0 -0.026270 0.036983 1.487809 3 6 0 1.359982 -0.152479 2.122123 4 5 0 1.501628 -0.012012 3.668592 5 1 0 0.655333 0.511436 4.339078 6 1 0 2.505976 -0.380111 4.209865 7 1 0 1.837694 -1.075049 1.756514 8 1 0 2.047049 0.644176 1.758934 9 1 0 -0.694569 -0.763110 1.834750 10 1 0 -0.469006 0.972906 1.854096 11 1 0 -1.005923 0.173374 -0.462558 12 1 0 0.625313 0.862975 -0.425741 13 1 0 0.408479 -0.892569 -0.438913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532518 0.000000 3 C 2.566116 1.536211 0.000000 4 B 4.005889 2.663210 1.559283 0.000000 5 H 4.456730 2.969752 2.419133 1.199901 0.000000 6 H 4.956241 3.741100 2.392444 1.198828 2.058259 7 H 2.807138 2.187048 1.101369 2.213376 3.253390 8 H 2.793431 2.177349 1.112937 2.091617 2.934559 9 H 2.160476 1.098699 2.162552 2.958109 3.117429 10 H 2.164014 1.098241 2.164146 2.854094 2.766266 11 H 1.096135 2.186836 3.519128 4.836174 5.092128 12 H 1.097555 2.183689 2.839453 4.277510 4.777864 13 H 1.097264 2.182963 2.830546 4.340732 4.986117 6 7 8 9 10 6 H 0.000000 7 H 2.635996 0.000000 8 H 2.695708 1.731927 0.000000 9 H 4.003917 2.552603 3.082640 0.000000 10 H 4.028749 3.086179 2.539223 1.750715 0.000000 11 H 5.871228 3.816935 3.804907 2.500313 2.508868 12 H 5.154707 3.160386 2.615724 3.081567 2.531260 13 H 5.125743 2.625995 3.142774 2.530418 3.083483 11 12 13 11 H 0.000000 12 H 1.771393 0.000000 13 H 1.771250 1.768933 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.855807 0.151974 0.049895 2 6 0 -0.490034 -0.529818 -0.085882 3 6 0 0.692111 0.449002 -0.019644 4 5 0 2.140252 -0.127399 0.025225 5 1 0 2.358916 -1.275306 0.297727 6 1 0 3.075813 0.599511 -0.157847 7 1 0 0.595653 1.235467 -0.784615 8 1 0 0.647323 1.022101 0.933341 9 1 0 -0.451534 -1.078741 -1.036850 10 1 0 -0.377965 -1.289136 0.699619 11 1 0 -2.675158 -0.573587 -0.011237 12 1 0 -1.944107 0.674954 1.010792 13 1 0 -2.007821 0.894783 -0.743272 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0375155 3.7026473 3.4408473 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1955785594 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002887 -0.000309 0.000449 Ang= -0.34 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571915665 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0105 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 -0.000174663 -0.000117976 0.000158951 2 6 -0.000354876 0.000412648 -0.000625992 3 6 0.000563448 0.000566006 0.000229597 4 5 0.000249820 -0.000848821 0.000176072 5 1 0.000078454 0.000005560 -0.000265963 6 1 -0.000059644 0.000240501 0.000322772 7 1 -0.000011821 0.000062326 0.000293819 8 1 -0.000519206 -0.000253853 -0.000277901 9 1 0.000137095 -0.000093911 -0.000058531 10 1 0.000195156 0.000109437 0.000086454 11 1 -0.000050170 -0.000040953 -0.000138506 12 1 -0.000024370 -0.000040083 0.000149940 13 1 -0.000029224 -0.000000882 -0.000050710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848821 RMS 0.000284037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696725 RMS 0.000214222 Search for a local minimum. Step number 23 out of a maximum of 67 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 18 17 19 20 21 22 23 DE= -1.55D-04 DEPred=-1.61D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4090D-02 4.1217D-01 Trust test= 9.66D-01 RLast= 1.37D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 -1 0 0 1 0 0 -1 -1 1 -1 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00156 0.00238 0.00244 0.02417 0.03503 Eigenvalues --- 0.03858 0.04277 0.04880 0.05379 0.05526 Eigenvalues --- 0.07869 0.08315 0.11082 0.12319 0.14528 Eigenvalues --- 0.15173 0.15726 0.16283 0.17001 0.19025 Eigenvalues --- 0.23083 0.25994 0.26985 0.28287 0.31166 Eigenvalues --- 0.31587 0.34235 0.34742 0.34760 0.34813 Eigenvalues --- 0.34900 0.35070 0.35766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 RFO step: Lambda=-1.73086233D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13068 -0.11513 0.04964 -0.06519 Iteration 1 RMS(Cart)= 0.00589551 RMS(Int)= 0.00002113 Iteration 2 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89604 -0.00013 -0.00032 0.00020 -0.00012 2.89592 R2 2.07139 0.00009 0.00005 0.00005 0.00010 2.07149 R3 2.07408 -0.00010 0.00002 -0.00009 -0.00008 2.07400 R4 2.07353 0.00001 0.00001 0.00007 0.00008 2.07360 R5 2.90302 0.00050 0.00028 0.00200 0.00228 2.90530 R6 2.07624 -0.00003 -0.00002 -0.00004 -0.00006 2.07617 R7 2.07537 0.00004 -0.00008 0.00005 -0.00003 2.07534 R8 2.94662 0.00020 -0.00027 0.00107 0.00081 2.94742 R9 2.08129 -0.00015 -0.00029 0.00001 -0.00028 2.08100 R10 2.10315 -0.00041 0.00033 -0.00164 -0.00132 2.10183 R11 2.26748 -0.00020 0.00001 -0.00076 -0.00075 2.26673 R12 2.26546 0.00002 -0.00015 -0.00046 -0.00061 2.26484 A1 1.94630 0.00018 0.00015 0.00048 0.00064 1.94693 A2 1.94040 -0.00022 0.00004 -0.00071 -0.00067 1.93974 A3 1.93970 0.00007 0.00009 0.00006 0.00015 1.93985 A4 1.87978 0.00002 -0.00008 0.00019 0.00011 1.87990 A5 1.87993 -0.00011 -0.00033 -0.00003 -0.00037 1.87956 A6 1.87459 0.00005 0.00011 0.00002 0.00013 1.87471 A7 1.98069 0.00042 0.00001 0.00101 0.00102 1.98170 A8 1.90729 -0.00018 0.00035 -0.00087 -0.00052 1.90677 A9 1.91258 0.00001 0.00022 0.00054 0.00076 1.91333 A10 1.90571 -0.00015 -0.00048 -0.00026 -0.00075 1.90497 A11 1.90834 -0.00027 -0.00115 -0.00043 -0.00157 1.90676 A12 1.84425 0.00015 0.00114 -0.00007 0.00107 1.84532 A13 2.07188 0.00002 0.00094 -0.00272 -0.00180 2.07009 A14 1.93654 0.00025 0.00037 -0.00031 0.00005 1.93659 A15 1.91140 -0.00046 -0.00026 -0.00201 -0.00229 1.90911 A16 1.94474 -0.00031 0.00101 -0.00204 -0.00104 1.94370 A17 1.77531 0.00046 -0.00248 0.00740 0.00491 1.78021 A18 1.79621 0.00005 0.00004 0.00082 0.00086 1.79707 A19 2.12871 -0.00055 -0.00178 -0.00131 -0.00310 2.12561 A20 2.09005 0.00070 0.00274 0.00144 0.00417 2.09422 A21 2.06297 -0.00015 -0.00114 -0.00000 -0.00116 2.06181 D1 3.13215 0.00001 0.00121 -0.00257 -0.00135 3.13080 D2 1.00080 0.00005 0.00157 -0.00228 -0.00071 1.00009 D3 -1.01240 -0.00004 -0.00011 -0.00201 -0.00212 -1.01451 D4 -1.05287 0.00001 0.00124 -0.00247 -0.00123 -1.05410 D5 3.09896 0.00005 0.00160 -0.00219 -0.00059 3.09838 D6 1.08577 -0.00003 -0.00008 -0.00192 -0.00200 1.08377 D7 1.03428 -0.00002 0.00147 -0.00289 -0.00142 1.03286 D8 -1.09707 0.00002 0.00183 -0.00260 -0.00078 -1.09784 D9 -3.11026 -0.00007 0.00015 -0.00233 -0.00218 -3.11245 D10 3.01669 0.00023 -0.00089 0.01090 0.01002 3.02671 D11 -0.98052 0.00004 0.00192 0.00483 0.00675 -0.97377 D12 0.99054 -0.00003 0.00202 0.00451 0.00653 0.99706 D13 -1.13426 0.00017 -0.00078 0.01028 0.00950 -1.12476 D14 1.15171 -0.00002 0.00202 0.00421 0.00623 1.15794 D15 3.12277 -0.00009 0.00212 0.00389 0.00601 3.12877 D16 0.87571 0.00013 -0.00032 0.00982 0.00950 0.88521 D17 -3.12150 -0.00006 0.00248 0.00375 0.00623 -3.11527 D18 -1.15044 -0.00013 0.00258 0.00343 0.00601 -1.14444 D19 -0.28594 0.00005 0.00469 0.00020 0.00489 -0.28105 D20 2.91454 0.00020 0.00921 -0.00240 0.00681 2.92136 D21 -2.56824 -0.00001 0.00217 0.00552 0.00768 -2.56056 D22 0.63224 0.00013 0.00669 0.00292 0.00961 0.64185 D23 1.81145 -0.00018 0.00296 0.00171 0.00468 1.81613 D24 -1.27126 -0.00003 0.00748 -0.00088 0.00661 -1.26465 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.024891 0.001800 NO RMS Displacement 0.005902 0.001200 NO Predicted change in Energy=-8.654768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002192 0.044139 -0.044808 2 6 0 -0.024594 0.040913 1.487477 3 6 0 1.362938 -0.149816 2.121539 4 5 0 1.501416 -0.016519 3.669359 5 1 0 0.648957 0.498264 4.338028 6 1 0 2.505984 -0.377561 4.214246 7 1 0 1.840725 -1.071350 1.753873 8 1 0 2.047515 0.648112 1.758574 9 1 0 -0.693806 -0.756685 1.838273 10 1 0 -0.463318 0.979410 1.851948 11 1 0 -1.007923 0.171107 -0.461951 12 1 0 0.624238 0.858959 -0.429769 13 1 0 0.405059 -0.896413 -0.436708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532452 0.000000 3 C 2.567928 1.537419 0.000000 4 B 4.007437 2.663196 1.559709 0.000000 5 H 4.454153 2.964538 2.417147 1.199502 0.000000 6 H 4.960677 3.743557 2.395381 1.198503 2.056924 7 H 2.806405 2.188038 1.101220 2.212891 3.249901 8 H 2.796117 2.176195 1.112241 2.095486 2.938027 9 H 2.160010 1.098664 2.163035 2.952917 3.102690 10 H 2.164498 1.098223 2.164033 2.855703 2.765729 11 H 1.096187 2.187272 3.521135 4.837325 5.088427 12 H 1.097515 2.183121 2.841210 4.282378 4.781486 13 H 1.097304 2.183041 2.831884 4.340046 4.980233 6 7 8 9 10 6 H 0.000000 7 H 2.641468 0.000000 8 H 2.700467 1.731859 0.000000 9 H 4.003453 2.555383 3.081339 0.000000 10 H 4.029712 3.086073 2.534317 1.751381 0.000000 11 H 5.874981 3.816853 3.807095 2.500099 2.510792 12 H 5.161088 3.158199 2.618974 3.080837 2.530518 13 H 5.129763 2.624954 3.146822 2.530329 3.083948 11 12 13 11 H 0.000000 12 H 1.771476 0.000000 13 H 1.771088 1.769016 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.856823 0.151297 0.046401 2 6 0 -0.489878 -0.529523 -0.081490 3 6 0 0.692813 0.450643 -0.016892 4 5 0 2.140813 -0.127720 0.021635 5 1 0 2.354985 -1.277935 0.286098 6 1 0 3.079784 0.595770 -0.155299 7 1 0 0.595044 1.236859 -0.781738 8 1 0 0.646776 1.022420 0.936015 9 1 0 -0.448046 -1.082712 -1.029802 10 1 0 -0.378282 -1.284154 0.708556 11 1 0 -2.675658 -0.574924 -0.014721 12 1 0 -1.948536 0.677988 1.004903 13 1 0 -2.006807 0.890789 -0.750300 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0540280 3.7006716 3.4382358 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1763562384 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000719 0.000134 0.000011 Ang= 0.08 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571927930 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0105 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 0.000004785 -0.000035883 0.000183382 2 6 -0.000041608 0.000041662 -0.000233004 3 6 0.000047768 0.000532417 -0.000012600 4 5 0.000070779 -0.000355040 -0.000075705 5 1 -0.000071895 0.000008433 -0.000030288 6 1 0.000069368 0.000015652 0.000176243 7 1 0.000053443 -0.000038704 0.000187746 8 1 -0.000184607 -0.000168678 -0.000202773 9 1 0.000037988 -0.000027863 -0.000015028 10 1 0.000079023 0.000052474 0.000034555 11 1 -0.000033596 -0.000005651 -0.000049585 12 1 -0.000012174 -0.000039222 0.000053366 13 1 -0.000019274 0.000020401 -0.000016309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532417 RMS 0.000136135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285734 RMS 0.000093568 Search for a local minimum. Step number 24 out of a maximum of 67 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 18 17 19 20 21 22 23 24 DE= -1.23D-05 DEPred=-8.65D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 1.4142D-01 9.0228D-02 Trust test= 1.42D+00 RLast= 3.01D-02 DXMaxT set to 9.02D-02 ITU= 1 1 -1 -1 0 -1 -1 0 0 1 0 0 -1 -1 1 -1 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00138 0.00231 0.00244 0.02208 0.03493 Eigenvalues --- 0.03882 0.04290 0.04905 0.05376 0.05529 Eigenvalues --- 0.07365 0.08341 0.11031 0.11808 0.12689 Eigenvalues --- 0.14601 0.15721 0.16219 0.16776 0.18670 Eigenvalues --- 0.22832 0.25985 0.27239 0.28586 0.31414 Eigenvalues --- 0.32584 0.34038 0.34660 0.34792 0.34817 Eigenvalues --- 0.34886 0.35059 0.35584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 RFO step: Lambda=-1.18539666D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49845 3.00000 -1.07453 -1.21172 -1.21221 Iteration 1 RMS(Cart)= 0.01160709 RMS(Int)= 0.00015198 Iteration 2 RMS(Cart)= 0.00013977 RMS(Int)= 0.00008223 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89592 -0.00017 0.00011 -0.00066 -0.00055 2.89536 R2 2.07149 0.00005 -0.00006 0.00016 0.00010 2.07160 R3 2.07400 -0.00005 0.00009 -0.00019 -0.00010 2.07390 R4 2.07360 -0.00002 0.00012 -0.00009 0.00003 2.07363 R5 2.90530 0.00001 0.00073 -0.00099 -0.00026 2.90504 R6 2.07617 -0.00001 0.00001 -0.00003 -0.00002 2.07616 R7 2.07534 0.00002 -0.00002 0.00015 0.00013 2.07547 R8 2.94742 0.00005 0.00037 -0.00013 0.00024 2.94767 R9 2.08100 -0.00001 0.00017 0.00025 0.00043 2.08143 R10 2.10183 -0.00017 -0.00055 -0.00049 -0.00103 2.10080 R11 2.26673 0.00004 -0.00040 0.00017 -0.00023 2.26650 R12 2.26484 0.00013 -0.00046 0.00062 0.00016 2.26500 A1 1.94693 0.00005 0.00000 0.00055 0.00055 1.94749 A2 1.93974 -0.00007 0.00013 -0.00052 -0.00039 1.93934 A3 1.93985 0.00003 -0.00005 0.00020 0.00014 1.93999 A4 1.87990 0.00001 -0.00001 0.00003 0.00003 1.87993 A5 1.87956 -0.00004 -0.00016 0.00000 -0.00016 1.87940 A6 1.87471 0.00001 0.00009 -0.00029 -0.00020 1.87451 A7 1.98170 0.00009 0.00040 0.00055 0.00094 1.98265 A8 1.90677 -0.00004 0.00021 -0.00025 -0.00006 1.90671 A9 1.91333 0.00002 0.00006 0.00032 0.00036 1.91369 A10 1.90497 -0.00002 -0.00025 -0.00018 -0.00042 1.90454 A11 1.90676 -0.00009 -0.00074 -0.00028 -0.00102 1.90574 A12 1.84532 0.00005 0.00040 -0.00021 0.00015 1.84547 A13 2.07009 -0.00004 0.00076 0.00025 0.00079 2.07088 A14 1.93659 0.00018 -0.00015 0.00098 0.00072 1.93731 A15 1.90911 -0.00019 0.00045 0.00041 0.00070 1.90981 A16 1.94370 -0.00021 -0.00142 -0.00377 -0.00527 1.93843 A17 1.78021 0.00029 0.00211 0.00376 0.00569 1.78590 A18 1.79707 -0.00002 -0.00110 -0.00151 -0.00249 1.79458 A19 2.12561 -0.00020 0.00025 0.00102 0.00101 2.12662 A20 2.09422 0.00025 0.00048 -0.00156 -0.00134 2.09288 A21 2.06181 -0.00005 -0.00001 0.00067 0.00040 2.06221 D1 3.13080 0.00002 -0.00028 0.00151 0.00124 3.13204 D2 1.00009 0.00002 -0.00038 0.00155 0.00118 1.00127 D3 -1.01451 -0.00002 -0.00092 0.00177 0.00084 -1.01367 D4 -1.05410 0.00002 -0.00019 0.00157 0.00138 -1.05272 D5 3.09838 0.00002 -0.00029 0.00161 0.00133 3.09970 D6 1.08377 -0.00002 -0.00084 0.00183 0.00099 1.08476 D7 1.03286 0.00001 -0.00003 0.00100 0.00097 1.03383 D8 -1.09784 0.00001 -0.00013 0.00103 0.00091 -1.09693 D9 -3.11245 -0.00003 -0.00068 0.00126 0.00057 -3.11188 D10 3.02671 0.00014 0.00323 0.00791 0.01118 3.03789 D11 -0.97377 -0.00002 0.00125 0.00353 0.00480 -0.96896 D12 0.99706 -0.00005 0.00017 0.00248 0.00260 0.99966 D13 -1.12476 0.00013 0.00358 0.00783 0.01143 -1.11333 D14 1.15794 -0.00004 0.00159 0.00345 0.00506 1.16300 D15 3.12877 -0.00007 0.00052 0.00240 0.00286 3.13163 D16 0.88521 0.00012 0.00346 0.00732 0.01082 0.89603 D17 -3.11527 -0.00005 0.00148 0.00294 0.00445 -3.11082 D18 -1.14444 -0.00008 0.00041 0.00189 0.00224 -1.14220 D19 -0.28105 0.00003 0.01996 0.00614 0.02610 -0.25495 D20 2.92136 0.00003 0.02133 0.00359 0.02492 2.94628 D21 -2.56056 0.00003 0.02146 0.00839 0.02978 -2.53078 D22 0.64185 0.00003 0.02284 0.00584 0.02860 0.67045 D23 1.81613 -0.00002 0.02206 0.00963 0.03176 1.84788 D24 -1.26465 -0.00002 0.02343 0.00708 0.03057 -1.23408 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.059657 0.001800 NO RMS Displacement 0.011605 0.001200 NO Predicted change in Energy=-3.438213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002679 0.042057 -0.045318 2 6 0 -0.023638 0.046839 1.486691 3 6 0 1.363009 -0.146015 2.121704 4 5 0 1.500469 -0.020258 3.670376 5 1 0 0.636537 0.466695 4.344922 6 1 0 2.515379 -0.360065 4.209912 7 1 0 1.839917 -1.068892 1.755592 8 1 0 2.050247 0.648161 1.757214 9 1 0 -0.695726 -0.746242 1.842164 10 1 0 -0.457894 0.989053 1.847106 11 1 0 -1.007955 0.172087 -0.462763 12 1 0 0.627791 0.851602 -0.434630 13 1 0 0.399541 -0.902461 -0.432890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532160 0.000000 3 C 2.568358 1.537279 0.000000 4 B 4.008706 2.663810 1.559838 0.000000 5 H 4.456807 2.963376 2.417824 1.199382 0.000000 6 H 4.960777 3.745412 2.394658 1.198587 2.057136 7 H 2.805823 2.188607 1.101445 2.209356 3.242034 8 H 2.798391 2.176182 1.111694 2.099816 2.954275 9 H 2.159703 1.098654 2.162592 2.948336 3.083819 10 H 2.164553 1.098291 2.163209 2.859757 2.776639 11 H 1.096242 2.187450 3.521666 4.838597 5.089694 12 H 1.097461 2.182540 2.840886 4.286348 4.795034 13 H 1.097318 2.182898 2.833096 4.339022 4.975766 6 7 8 9 10 6 H 0.000000 7 H 2.642418 0.000000 8 H 2.692321 1.729888 0.000000 9 H 4.008311 2.557554 3.080900 0.000000 10 H 4.030301 3.086008 2.532797 1.751524 0.000000 11 H 5.876305 3.817263 3.808876 2.500701 2.511074 12 H 5.157800 3.155094 2.620868 3.080357 2.530598 13 H 5.130943 2.625230 3.150526 2.529799 3.084055 11 12 13 11 H 0.000000 12 H 1.771496 0.000000 13 H 1.771041 1.768852 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.857405 0.151687 0.042061 2 6 0 -0.490128 -0.529967 -0.073769 3 6 0 0.692918 0.449966 -0.015806 4 5 0 2.141494 -0.127564 0.018557 5 1 0 2.356677 -1.282775 0.258763 6 1 0 3.079620 0.601782 -0.138236 7 1 0 0.596412 1.231264 -0.786157 8 1 0 0.646279 1.030230 0.931286 9 1 0 -0.444982 -1.093343 -1.015899 10 1 0 -0.380547 -1.275869 0.724896 11 1 0 -2.676261 -0.575099 -0.012744 12 1 0 -1.951610 0.689655 0.993973 13 1 0 -2.005365 0.881859 -0.763584 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0864283 3.6998409 3.4358572 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1739271440 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.002675 0.000119 -0.000021 Ang= 0.31 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571933036 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0105 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 0.000100826 0.000025185 0.000074225 2 6 -0.000148961 -0.000167279 0.000082427 3 6 0.000211491 0.000565364 -0.000160172 4 5 0.000069798 -0.000115123 -0.000144090 5 1 -0.000092370 -0.000012969 0.000064792 6 1 -0.000004047 -0.000084635 0.000167832 7 1 -0.000011750 -0.000152477 0.000117275 8 1 -0.000091509 -0.000076650 -0.000176013 9 1 -0.000030316 0.000001320 -0.000002429 10 1 0.000021737 0.000008262 -0.000025445 11 1 -0.000006894 0.000004431 0.000009806 12 1 -0.000002882 -0.000005988 -0.000013509 13 1 -0.000015123 0.000010557 0.000005302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565364 RMS 0.000127669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255249 RMS 0.000076078 Search for a local minimum. Step number 25 out of a maximum of 67 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 18 17 19 20 21 22 23 24 25 DE= -5.11D-06 DEPred=-3.44D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 1.5174D-01 2.2243D-01 Trust test= 1.48D+00 RLast= 7.41D-02 DXMaxT set to 1.52D-01 ITU= 1 1 1 -1 -1 0 -1 -1 0 0 1 0 0 -1 -1 1 -1 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00079 0.00237 0.00246 0.01928 0.03512 Eigenvalues --- 0.03848 0.04250 0.04835 0.05372 0.05536 Eigenvalues --- 0.07509 0.08350 0.11254 0.11695 0.12638 Eigenvalues --- 0.14635 0.15713 0.16231 0.16842 0.18797 Eigenvalues --- 0.23253 0.25939 0.27158 0.28816 0.31451 Eigenvalues --- 0.32517 0.34334 0.34730 0.34810 0.34845 Eigenvalues --- 0.35027 0.35200 0.36151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 RFO step: Lambda=-1.20101489D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58321 -0.35164 3.00000 -0.70967 -0.79436 RFO-DIIS coefs: -0.72754 Iteration 1 RMS(Cart)= 0.00996390 RMS(Int)= 0.00010886 Iteration 2 RMS(Cart)= 0.00009975 RMS(Int)= 0.00005602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89536 -0.00008 0.00029 -0.00057 -0.00027 2.89509 R2 2.07160 0.00000 -0.00013 0.00016 0.00004 2.07163 R3 2.07390 -0.00000 0.00013 -0.00014 -0.00001 2.07389 R4 2.07363 -0.00002 -0.00005 0.00003 -0.00002 2.07361 R5 2.90504 0.00000 -0.00166 0.00192 0.00026 2.90529 R6 2.07616 0.00002 0.00006 -0.00001 0.00005 2.07621 R7 2.07547 -0.00001 -0.00004 0.00009 0.00004 2.07551 R8 2.94767 0.00007 -0.00078 0.00158 0.00080 2.94846 R9 2.08143 0.00008 0.00004 0.00075 0.00080 2.08222 R10 2.10080 -0.00005 0.00153 -0.00280 -0.00128 2.09952 R11 2.26650 0.00010 0.00067 -0.00074 -0.00007 2.26643 R12 2.26500 0.00010 0.00034 -0.00023 0.00012 2.26512 A1 1.94749 -0.00002 -0.00075 0.00098 0.00023 1.94772 A2 1.93934 0.00003 0.00077 -0.00066 0.00011 1.93946 A3 1.93999 0.00000 -0.00018 0.00008 -0.00010 1.93989 A4 1.87993 -0.00000 -0.00013 0.00006 -0.00007 1.87986 A5 1.87940 0.00001 0.00029 -0.00036 -0.00008 1.87932 A6 1.87451 -0.00001 0.00001 -0.00013 -0.00011 1.87440 A7 1.98265 -0.00012 -0.00120 0.00122 0.00002 1.98267 A8 1.90671 0.00003 0.00059 -0.00021 0.00037 1.90709 A9 1.91369 0.00002 -0.00073 0.00035 -0.00041 1.91328 A10 1.90454 0.00006 0.00068 0.00015 0.00083 1.90537 A11 1.90574 0.00003 0.00141 -0.00214 -0.00073 1.90502 A12 1.84547 -0.00001 -0.00066 0.00059 -0.00009 1.84537 A13 2.07088 -0.00017 0.00165 -0.00355 -0.00204 2.06883 A14 1.93731 0.00009 -0.00025 -0.00049 -0.00083 1.93649 A15 1.90981 -0.00007 0.00178 -0.00010 0.00158 1.91140 A16 1.93843 -0.00008 0.00307 -0.00987 -0.00687 1.93156 A17 1.78590 0.00026 -0.00664 0.01718 0.01043 1.79633 A18 1.79458 0.00000 0.00004 -0.00102 -0.00090 1.79368 A19 2.12662 -0.00009 0.00207 -0.00096 0.00093 2.12755 A20 2.09288 0.00019 -0.00227 0.00175 -0.00070 2.09218 A21 2.06221 -0.00010 0.00072 -0.00047 0.00008 2.06228 D1 3.13204 0.00002 0.00085 0.00142 0.00227 3.13431 D2 1.00127 -0.00000 0.00036 0.00054 0.00091 1.00219 D3 -1.01367 -0.00002 0.00129 -0.00024 0.00104 -1.01263 D4 -1.05272 0.00002 0.00071 0.00171 0.00242 -1.05030 D5 3.09970 -0.00000 0.00022 0.00083 0.00106 3.10076 D6 1.08476 -0.00002 0.00114 0.00005 0.00119 1.08594 D7 1.03383 0.00003 0.00112 0.00117 0.00228 1.03611 D8 -1.09693 0.00001 0.00064 0.00029 0.00093 -1.09601 D9 -3.11188 -0.00001 0.00156 -0.00049 0.00105 -3.11083 D10 3.03789 0.00011 -0.01289 0.02422 0.01135 3.04924 D11 -0.96896 -0.00008 -0.00722 0.00550 -0.00170 -0.97066 D12 0.99966 -0.00007 -0.00626 0.00396 -0.00233 0.99733 D13 -1.11333 0.00011 -0.01246 0.02490 0.01246 -1.10087 D14 1.16300 -0.00007 -0.00679 0.00618 -0.00059 1.16241 D15 3.13163 -0.00006 -0.00583 0.00464 -0.00123 3.13040 D16 0.89603 0.00014 -0.01213 0.02452 0.01240 0.90843 D17 -3.11082 -0.00004 -0.00646 0.00580 -0.00065 -3.11147 D18 -1.14220 -0.00003 -0.00550 0.00426 -0.00128 -1.14348 D19 -0.25495 -0.00000 -0.01030 0.03096 0.02067 -0.23427 D20 2.94628 -0.00011 -0.01028 0.02439 0.01411 2.96039 D21 -2.53078 0.00011 -0.01444 0.04545 0.03097 -2.49981 D22 0.67045 0.00000 -0.01442 0.03888 0.02441 0.69486 D23 1.84788 0.00001 -0.01244 0.04190 0.02950 1.87739 D24 -1.23408 -0.00009 -0.01242 0.03533 0.02294 -1.21113 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.052929 0.001800 NO RMS Displacement 0.009964 0.001200 NO Predicted change in Energy=-5.044539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003245 0.040376 -0.045159 2 6 0 -0.021994 0.051950 1.486698 3 6 0 1.365393 -0.140134 2.120658 4 5 0 1.499356 -0.022342 3.670687 5 1 0 0.624445 0.438686 4.349222 6 1 0 2.519959 -0.348226 4.208209 7 1 0 1.839168 -1.066725 1.758618 8 1 0 2.054796 0.648829 1.751029 9 1 0 -0.695730 -0.737581 1.847008 10 1 0 -0.453271 0.997056 1.843164 11 1 0 -1.008546 0.172308 -0.461992 12 1 0 0.629765 0.845718 -0.439023 13 1 0 0.394901 -0.907355 -0.429038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532016 0.000000 3 C 2.568368 1.537414 0.000000 4 B 4.008647 2.662674 1.560260 0.000000 5 H 4.456819 2.959982 2.418788 1.199345 0.000000 6 H 4.960716 3.745435 2.394618 1.198650 2.057205 7 H 2.806024 2.188447 1.101866 2.205044 3.233118 8 H 2.798578 2.176968 1.111019 2.108096 2.973327 9 H 2.159873 1.098683 2.163343 2.942070 3.063910 10 H 2.164145 1.098313 2.162808 2.862126 2.784524 11 H 1.096260 2.187502 3.521830 4.838026 5.087770 12 H 1.097454 2.182490 2.839898 4.289456 4.805518 13 H 1.097305 2.182685 2.833978 4.337144 4.969536 6 7 8 9 10 6 H 0.000000 7 H 2.642010 0.000000 8 H 2.692253 1.729069 0.000000 9 H 4.008431 2.557705 3.081678 0.000000 10 H 4.030300 3.085712 2.533802 1.751504 0.000000 11 H 5.876401 3.817825 3.809016 2.501447 2.510435 12 H 5.157044 3.154318 2.620269 3.080538 2.530662 13 H 5.131526 2.626242 3.151136 2.529562 3.083679 11 12 13 11 H 0.000000 12 H 1.771460 0.000000 13 H 1.770995 1.768764 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.857556 0.151353 0.037551 2 6 0 -0.489497 -0.530261 -0.066802 3 6 0 0.692760 0.451080 -0.013120 4 5 0 2.141293 -0.127962 0.016454 5 1 0 2.355991 -1.287418 0.235530 6 1 0 3.079701 0.603406 -0.129325 7 1 0 0.598790 1.224219 -0.792564 8 1 0 0.642200 1.042042 0.926332 9 1 0 -0.440435 -1.103362 -1.002885 10 1 0 -0.382401 -1.267847 0.739912 11 1 0 -2.675811 -0.576546 -0.011526 12 1 0 -1.955015 0.699895 0.983071 13 1 0 -2.003729 0.872387 -0.776587 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0849410 3.7012561 3.4353712 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1727706792 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002877 0.000200 -0.000073 Ang= 0.33 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571939098 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0105 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 0.000085534 -0.000008003 0.000002684 2 6 -0.000074696 -0.000032003 0.000096724 3 6 0.000032737 0.000291889 -0.000156137 4 5 0.000119494 -0.000063144 -0.000166512 5 1 -0.000078706 0.000005125 0.000099121 6 1 -0.000007529 -0.000053081 0.000158098 7 1 -0.000005636 -0.000110734 0.000054742 8 1 -0.000067765 -0.000039617 -0.000079230 9 1 0.000027542 0.000004711 0.000009976 10 1 -0.000023193 0.000002150 -0.000024254 11 1 -0.000002489 0.000002891 0.000022009 12 1 -0.000002419 0.000004850 -0.000006464 13 1 -0.000002873 -0.000005033 -0.000010757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291889 RMS 0.000080760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169955 RMS 0.000053010 Search for a local minimum. Step number 26 out of a maximum of 67 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 18 17 19 20 21 22 23 24 25 26 DE= -6.06D-06 DEPred=-5.04D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 2.5520D-01 1.9492D-01 Trust test= 1.20D+00 RLast= 6.50D-02 DXMaxT set to 1.95D-01 ITU= 1 1 1 1 -1 -1 0 -1 -1 0 0 1 0 0 -1 -1 1 -1 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00238 0.00247 0.01760 0.03558 Eigenvalues --- 0.03857 0.04277 0.04816 0.05376 0.05519 Eigenvalues --- 0.07746 0.08365 0.11455 0.11810 0.12572 Eigenvalues --- 0.14689 0.15708 0.16257 0.16795 0.19285 Eigenvalues --- 0.23223 0.25891 0.26998 0.28933 0.31529 Eigenvalues --- 0.32205 0.34423 0.34756 0.34813 0.34857 Eigenvalues --- 0.35064 0.35491 0.35687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 RFO step: Lambda=-4.53303703D-06. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.75137 -0.74653 0.22786 -0.17215 0.00146 RFO-DIIS coefs: -0.06202 0.00000 Iteration 1 RMS(Cart)= 0.00789068 RMS(Int)= 0.00005389 Iteration 2 RMS(Cart)= 0.00005680 RMS(Int)= 0.00001675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89509 -0.00001 -0.00016 0.00005 -0.00010 2.89499 R2 2.07163 -0.00001 0.00005 -0.00005 -0.00000 2.07163 R3 2.07389 0.00000 -0.00005 0.00007 0.00002 2.07391 R4 2.07361 0.00001 -0.00001 0.00008 0.00007 2.07367 R5 2.90529 -0.00005 0.00068 -0.00049 0.00018 2.90548 R6 2.07621 -0.00002 0.00003 -0.00010 -0.00007 2.07614 R7 2.07551 0.00000 0.00005 0.00002 0.00007 2.07558 R8 2.94846 0.00008 0.00087 0.00028 0.00115 2.94962 R9 2.08222 0.00007 0.00059 0.00019 0.00078 2.08301 R10 2.09952 -0.00004 -0.00138 0.00008 -0.00130 2.09822 R11 2.26643 0.00012 -0.00023 0.00064 0.00041 2.26684 R12 2.26512 0.00008 0.00001 0.00033 0.00034 2.26546 A1 1.94772 -0.00004 0.00031 -0.00049 -0.00018 1.94754 A2 1.93946 0.00001 -0.00013 0.00024 0.00011 1.93957 A3 1.93989 0.00002 -0.00006 0.00024 0.00018 1.94007 A4 1.87986 0.00001 0.00001 -0.00006 -0.00006 1.87980 A5 1.87932 0.00001 -0.00005 0.00002 -0.00002 1.87930 A6 1.87440 -0.00001 -0.00009 0.00006 -0.00003 1.87437 A7 1.98267 -0.00011 0.00027 -0.00067 -0.00041 1.98226 A8 1.90709 0.00005 0.00001 0.00030 0.00031 1.90740 A9 1.91328 0.00001 -0.00016 0.00015 -0.00000 1.91328 A10 1.90537 0.00001 0.00058 -0.00060 -0.00002 1.90535 A11 1.90502 0.00006 -0.00057 0.00079 0.00021 1.90523 A12 1.84537 -0.00002 -0.00015 0.00008 -0.00007 1.84531 A13 2.06883 -0.00004 -0.00238 0.00041 -0.00201 2.06682 A14 1.93649 0.00002 -0.00068 -0.00036 -0.00112 1.93537 A15 1.91140 -0.00004 0.00060 0.00027 0.00085 1.91225 A16 1.93156 -0.00006 -0.00563 -0.00004 -0.00571 1.92585 A17 1.79633 0.00012 0.00981 -0.00039 0.00943 1.80576 A18 1.79368 0.00002 -0.00035 0.00009 -0.00022 1.79346 A19 2.12755 -0.00004 0.00037 -0.00011 0.00025 2.12780 A20 2.09218 0.00017 -0.00019 0.00100 0.00079 2.09297 A21 2.06228 -0.00013 0.00011 -0.00086 -0.00076 2.06152 D1 3.13431 -0.00001 0.00099 -0.00050 0.00049 3.13480 D2 1.00219 0.00002 0.00005 0.00052 0.00057 1.00276 D3 -1.01263 0.00000 0.00031 0.00017 0.00048 -1.01215 D4 -1.05030 -0.00002 0.00112 -0.00075 0.00037 -1.04993 D5 3.10076 0.00001 0.00018 0.00027 0.00045 3.10121 D6 1.08594 -0.00001 0.00044 -0.00008 0.00036 1.08630 D7 1.03611 -0.00001 0.00088 -0.00035 0.00052 1.03664 D8 -1.09601 0.00002 -0.00006 0.00066 0.00060 -1.09540 D9 -3.11083 0.00001 0.00020 0.00031 0.00051 -3.11031 D10 3.04924 0.00006 0.01136 0.00025 0.01161 3.06085 D11 -0.97066 -0.00004 -0.00005 0.00021 0.00016 -0.97050 D12 0.99733 -0.00003 -0.00051 0.00028 -0.00023 0.99710 D13 -1.10087 0.00006 0.01198 -0.00026 0.01171 -1.08916 D14 1.16241 -0.00004 0.00057 -0.00030 0.00026 1.16268 D15 3.13040 -0.00004 0.00011 -0.00024 -0.00013 3.13027 D16 0.90843 0.00008 0.01181 -0.00007 0.01174 0.92017 D17 -3.11147 -0.00002 0.00040 -0.00011 0.00029 -3.11118 D18 -1.14348 -0.00002 -0.00006 -0.00004 -0.00011 -1.14358 D19 -0.23427 0.00000 0.01357 0.00013 0.01372 -0.22055 D20 2.96039 -0.00007 0.00768 -0.00044 0.00725 2.96764 D21 -2.49981 0.00006 0.02274 0.00032 0.02302 -2.47679 D22 0.69486 -0.00001 0.01684 -0.00025 0.01655 0.71141 D23 1.87739 0.00001 0.02048 0.00042 0.02093 1.89832 D24 -1.21113 -0.00006 0.01458 -0.00015 0.01446 -1.19667 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.041339 0.001800 NO RMS Displacement 0.007893 0.001200 NO Predicted change in Energy=-2.249706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003664 0.038477 -0.044949 2 6 0 -0.020465 0.057087 1.486807 3 6 0 1.367775 -0.134206 2.119371 4 5 0 1.498662 -0.024607 3.670877 5 1 0 0.615518 0.416811 4.352163 6 1 0 2.521824 -0.342749 4.208575 7 1 0 1.838835 -1.063625 1.759781 8 1 0 2.058067 0.651059 1.745613 9 1 0 -0.694756 -0.729725 1.851878 10 1 0 -0.449903 1.004489 1.839491 11 1 0 -1.009301 0.170499 -0.460939 12 1 0 0.630316 0.840811 -0.443397 13 1 0 0.392090 -0.911761 -0.425189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531961 0.000000 3 C 2.568063 1.537511 0.000000 4 B 4.008532 2.661688 1.560870 0.000000 5 H 4.456582 2.957049 2.419684 1.199560 0.000000 6 H 4.961441 3.745814 2.395848 1.198830 2.057074 7 H 2.804726 2.188037 1.102280 2.201718 3.226242 8 H 2.798590 2.177172 1.110332 2.115680 2.988297 9 H 2.160022 1.098644 2.163384 2.935478 3.046767 10 H 2.164121 1.098350 2.163079 2.865296 2.791775 11 H 1.096258 2.187321 3.521553 4.837339 5.085928 12 H 1.097466 2.182528 2.839417 4.293044 4.814291 13 H 1.097341 2.182795 2.833962 4.334663 4.963679 6 7 8 9 10 6 H 0.000000 7 H 2.642485 0.000000 8 H 2.696091 1.728700 0.000000 9 H 4.006265 2.557157 3.081540 0.000000 10 H 4.032217 3.085736 2.534489 1.751458 0.000000 11 H 5.876787 3.816614 3.809010 2.501693 2.510068 12 H 5.159405 3.152997 2.620352 3.080696 2.530858 13 H 5.131404 2.624924 3.151232 2.529704 3.083786 11 12 13 11 H 0.000000 12 H 1.771432 0.000000 13 H 1.771006 1.768783 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.857591 0.150989 0.033134 2 6 0 -0.488826 -0.530618 -0.060676 3 6 0 0.692379 0.452280 -0.009616 4 5 0 2.141175 -0.128015 0.014097 5 1 0 2.355337 -1.290728 0.217014 6 1 0 3.080608 0.603381 -0.126326 7 1 0 0.599648 1.219344 -0.795768 8 1 0 0.638202 1.050470 0.924232 9 1 0 -0.435412 -1.110705 -0.992161 10 1 0 -0.384550 -1.262093 0.752001 11 1 0 -2.675122 -0.577897 -0.013243 12 1 0 -1.959053 0.706898 0.973933 13 1 0 -2.001303 0.865500 -0.787218 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0793259 3.7025358 3.4351098 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1699155654 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002062 0.000207 -0.000097 Ang= 0.24 deg. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -144.571941452 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0105 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 0.000020506 0.000010425 -0.000030937 2 6 0.000018485 -0.000040762 0.000068283 3 6 -0.000096404 0.000044747 -0.000017088 4 5 0.000073777 -0.000012372 -0.000140857 5 1 -0.000004578 -0.000005273 0.000048365 6 1 -0.000024935 0.000008785 0.000048176 7 1 -0.000011695 -0.000026256 0.000019413 8 1 0.000039118 0.000019610 0.000020510 9 1 0.000000454 -0.000003766 -0.000000599 10 1 -0.000003914 -0.000006784 -0.000029136 11 1 -0.000002031 0.000003616 -0.000004053 12 1 -0.000002971 -0.000000034 0.000003612 13 1 -0.000005811 0.000008063 0.000014312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140857 RMS 0.000037692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069613 RMS 0.000020962 Search for a local minimum. Step number 27 out of a maximum of 67 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 18 17 19 20 21 22 23 24 25 26 27 DE= -2.35D-06 DEPred=-2.25D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 3.2781D-01 1.4191D-01 Trust test= 1.05D+00 RLast= 4.73D-02 DXMaxT set to 1.95D-01 ITU= 1 1 1 1 1 -1 -1 0 -1 -1 0 0 1 0 0 -1 -1 1 -1 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00053 0.00240 0.00248 0.01773 0.03579 Eigenvalues --- 0.03855 0.04271 0.04808 0.05377 0.05512 Eigenvalues --- 0.07818 0.08329 0.11331 0.11826 0.12445 Eigenvalues --- 0.14651 0.15701 0.16272 0.16763 0.19486 Eigenvalues --- 0.22865 0.25837 0.26929 0.28591 0.31511 Eigenvalues --- 0.31886 0.34412 0.34731 0.34812 0.34867 Eigenvalues --- 0.35014 0.35209 0.35606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.25944913D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.13844 -0.06127 -0.15947 0.01125 0.00720 RFO-DIIS coefs: 0.01629 0.04757 0.00000 Iteration 1 RMS(Cart)= 0.00154653 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89499 0.00002 0.00002 0.00004 0.00006 2.89504 R2 2.07163 0.00000 -0.00003 0.00004 0.00001 2.07164 R3 2.07391 -0.00000 0.00004 -0.00005 -0.00001 2.07390 R4 2.07367 -0.00001 0.00001 -0.00004 -0.00003 2.07364 R5 2.90548 -0.00003 -0.00013 -0.00005 -0.00018 2.90530 R6 2.07614 0.00000 0.00000 -0.00001 -0.00000 2.07613 R7 2.07558 -0.00001 -0.00000 -0.00002 -0.00003 2.07555 R8 2.94962 -0.00004 0.00011 -0.00020 -0.00009 2.94953 R9 2.08301 0.00001 0.00018 -0.00003 0.00015 2.08316 R10 2.09822 0.00003 -0.00005 0.00001 -0.00004 2.09818 R11 2.26684 0.00003 0.00012 -0.00002 0.00010 2.26694 R12 2.26546 -0.00000 0.00005 -0.00003 0.00001 2.26547 A1 1.94754 0.00001 -0.00013 0.00020 0.00007 1.94760 A2 1.93957 -0.00000 0.00018 -0.00021 -0.00004 1.93953 A3 1.94007 -0.00001 -0.00002 -0.00005 -0.00007 1.94000 A4 1.87980 -0.00000 -0.00004 0.00002 -0.00002 1.87979 A5 1.87930 0.00000 0.00000 0.00002 0.00002 1.87932 A6 1.87437 0.00001 0.00001 0.00003 0.00004 1.87440 A7 1.98226 -0.00003 -0.00022 0.00007 -0.00015 1.98211 A8 1.90740 0.00002 0.00022 -0.00009 0.00013 1.90752 A9 1.91328 -0.00001 -0.00015 -0.00011 -0.00026 1.91302 A10 1.90535 0.00001 0.00012 -0.00006 0.00006 1.90541 A11 1.90523 0.00003 0.00007 0.00013 0.00020 1.90543 A12 1.84531 -0.00000 -0.00003 0.00006 0.00004 1.84534 A13 2.06682 0.00006 -0.00006 0.00033 0.00026 2.06708 A14 1.93537 -0.00002 -0.00030 0.00005 -0.00024 1.93513 A15 1.91225 0.00002 0.00054 0.00006 0.00060 1.91285 A16 1.92585 -0.00003 -0.00088 -0.00035 -0.00122 1.92463 A17 1.80576 -0.00004 0.00098 -0.00017 0.00080 1.80656 A18 1.79346 0.00001 -0.00017 0.00004 -0.00013 1.79333 A19 2.12780 0.00002 0.00031 0.00007 0.00039 2.12819 A20 2.09297 0.00005 -0.00017 0.00031 0.00014 2.09310 A21 2.06152 -0.00007 -0.00012 -0.00038 -0.00049 2.06102 D1 3.13480 -0.00000 0.00041 -0.00007 0.00035 3.13514 D2 1.00276 0.00000 0.00025 0.00003 0.00028 1.00304 D3 -1.01215 0.00000 0.00024 0.00007 0.00031 -1.01184 D4 -1.04993 0.00000 0.00039 -0.00005 0.00035 -1.04959 D5 3.10121 0.00000 0.00023 0.00005 0.00028 3.10149 D6 1.08630 0.00000 0.00022 0.00009 0.00031 1.08661 D7 1.03664 -0.00000 0.00051 -0.00019 0.00032 1.03696 D8 -1.09540 0.00000 0.00035 -0.00009 0.00025 -1.09515 D9 -3.11031 0.00000 0.00034 -0.00005 0.00028 -3.11003 D10 3.06085 -0.00001 0.00050 0.00007 0.00057 3.06143 D11 -0.97050 -0.00002 -0.00113 -0.00008 -0.00121 -0.97171 D12 0.99710 -0.00000 -0.00119 0.00003 -0.00116 0.99593 D13 -1.08916 -0.00000 0.00072 -0.00004 0.00068 -1.08848 D14 1.16268 -0.00002 -0.00091 -0.00019 -0.00111 1.16157 D15 3.13027 -0.00000 -0.00097 -0.00008 -0.00106 3.12921 D16 0.92017 0.00001 0.00079 0.00007 0.00086 0.92104 D17 -3.11118 0.00000 -0.00084 -0.00008 -0.00092 -3.11210 D18 -1.14358 0.00002 -0.00090 0.00002 -0.00087 -1.14446 D19 -0.22055 -0.00000 0.00418 -0.00007 0.00411 -0.21644 D20 2.96764 -0.00002 0.00322 -0.00002 0.00320 2.97084 D21 -2.47679 0.00001 0.00553 -0.00010 0.00543 -2.47135 D22 0.71141 -0.00001 0.00457 -0.00005 0.00452 0.71593 D23 1.89832 0.00002 0.00560 0.00007 0.00567 1.90399 D24 -1.19667 0.00001 0.00464 0.00012 0.00476 -1.19191 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007748 0.001800 NO RMS Displacement 0.001547 0.001200 NO Predicted change in Energy=-1.061541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003584 0.038502 -0.044988 2 6 0 -0.020560 0.057583 1.486790 3 6 0 1.367583 -0.133751 2.119325 4 5 0 1.498801 -0.024583 3.670786 5 1 0 0.614410 0.412711 4.353208 6 1 0 2.523163 -0.339684 4.208007 7 1 0 1.837780 -1.064095 1.760756 8 1 0 2.058792 0.650296 1.744774 9 1 0 -0.695048 -0.728923 1.852153 10 1 0 -0.449878 1.005251 1.838859 11 1 0 -1.009081 0.170909 -0.461211 12 1 0 0.630861 0.840398 -0.443563 13 1 0 0.391758 -0.912054 -0.424815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531991 0.000000 3 C 2.567882 1.537416 0.000000 4 B 4.008506 2.661775 1.560823 0.000000 5 H 4.457138 2.957306 2.419943 1.199613 0.000000 6 H 4.961395 3.746114 2.395906 1.198838 2.056822 7 H 2.804827 2.187841 1.102360 2.200842 3.224655 8 H 2.798381 2.177515 1.110310 2.116264 2.991089 9 H 2.160140 1.098643 2.163343 2.935386 3.045207 10 H 2.163946 1.098336 2.163135 2.865984 2.793880 11 H 1.096266 2.187401 3.521437 4.837467 5.086534 12 H 1.097461 2.182524 2.839035 4.292946 4.815828 13 H 1.097324 2.182759 2.833838 4.334408 4.963273 6 7 8 9 10 6 H 0.000000 7 H 2.642643 0.000000 8 H 2.695035 1.728652 0.000000 9 H 4.007298 2.556543 3.081787 0.000000 10 H 4.032454 3.085721 2.535404 1.751469 0.000000 11 H 5.876993 3.816673 3.808941 2.501993 2.509812 12 H 5.158537 3.153216 2.619913 3.080766 2.530737 13 H 5.131621 2.625036 3.150723 2.529677 3.083607 11 12 13 11 H 0.000000 12 H 1.771423 0.000000 13 H 1.771013 1.768788 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.857555 0.151152 0.032843 2 6 0 -0.488864 -0.530815 -0.059901 3 6 0 0.692281 0.452054 -0.009742 4 5 0 2.141187 -0.127832 0.014175 5 1 0 2.355915 -1.291071 0.213772 6 1 0 3.080648 0.604039 -0.123626 7 1 0 0.600142 1.217419 -0.797730 8 1 0 0.637806 1.052482 0.922624 9 1 0 -0.435262 -1.112095 -0.990629 10 1 0 -0.385123 -1.261253 0.753757 11 1 0 -2.675250 -0.577627 -0.012486 12 1 0 -1.958936 0.708455 0.972820 13 1 0 -2.001041 0.864461 -0.788572 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0808762 3.7026212 3.4350461 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1705590841 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000457 0.000015 0.000003 Ang= 0.05 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) = -144.571941618 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0105 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 0.000004815 -0.000002552 -0.000019701 2 6 0.000006020 -0.000003181 0.000021708 3 6 -0.000027105 0.000013433 -0.000002788 4 5 0.000018541 -0.000003407 -0.000046886 5 1 0.000000571 -0.000001989 0.000021407 6 1 -0.000009181 0.000003260 0.000015976 7 1 -0.000001073 -0.000007147 0.000004305 8 1 0.000005292 0.000001508 0.000004566 9 1 0.000003662 -0.000001412 -0.000000855 10 1 -0.000001023 -0.000000278 -0.000004141 11 1 0.000001026 0.000000348 0.000001259 12 1 -0.000000989 0.000000147 0.000003523 13 1 -0.000000556 0.000001269 0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046886 RMS 0.000011769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027575 RMS 0.000006750 Search for a local minimum. Step number 28 out of a maximum of 67 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 18 17 19 20 21 22 23 24 25 26 27 28 DE= -1.67D-07 DEPred=-1.06D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.20D-02 DXMaxT set to 1.95D-01 ITU= 0 1 1 1 1 1 -1 -1 0 -1 -1 0 0 1 0 0 -1 -1 1 -1 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00044 0.00234 0.00247 0.01814 0.03617 Eigenvalues --- 0.03855 0.04261 0.04806 0.05374 0.05514 Eigenvalues --- 0.07441 0.08324 0.10484 0.11650 0.12212 Eigenvalues --- 0.13781 0.15622 0.16311 0.16717 0.17696 Eigenvalues --- 0.22667 0.25919 0.26970 0.28041 0.31334 Eigenvalues --- 0.31841 0.34416 0.34728 0.34811 0.34910 Eigenvalues --- 0.34928 0.35059 0.35575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.35421763D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.39216 -0.33174 -0.11694 0.08983 -0.03200 RFO-DIIS coefs: -0.00392 0.00261 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089394 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89504 0.00001 0.00002 0.00004 0.00006 2.89510 R2 2.07164 -0.00000 0.00000 -0.00001 -0.00000 2.07164 R3 2.07390 -0.00000 -0.00000 -0.00000 -0.00001 2.07389 R4 2.07364 -0.00000 -0.00000 -0.00000 -0.00001 2.07364 R5 2.90530 -0.00001 -0.00009 -0.00000 -0.00009 2.90520 R6 2.07613 -0.00000 -0.00001 0.00000 -0.00001 2.07613 R7 2.07555 -0.00000 -0.00000 0.00000 -0.00000 2.07555 R8 2.94953 -0.00001 0.00000 -0.00002 -0.00002 2.94951 R9 2.08316 0.00000 0.00009 -0.00000 0.00008 2.08324 R10 2.09818 0.00000 -0.00006 0.00000 -0.00006 2.09812 R11 2.26694 0.00001 0.00006 -0.00001 0.00005 2.26699 R12 2.26547 -0.00000 0.00003 -0.00002 0.00000 2.26548 A1 1.94760 -0.00000 0.00001 -0.00001 0.00001 1.94761 A2 1.93953 -0.00000 -0.00002 -0.00002 -0.00004 1.93949 A3 1.94000 -0.00000 -0.00001 0.00001 0.00000 1.94000 A4 1.87979 0.00000 -0.00000 0.00001 0.00000 1.87979 A5 1.87932 0.00000 0.00001 0.00001 0.00002 1.87934 A6 1.87440 0.00000 0.00001 0.00001 0.00002 1.87442 A7 1.98211 -0.00001 -0.00005 -0.00001 -0.00006 1.98205 A8 1.90752 0.00000 0.00004 -0.00001 0.00004 1.90756 A9 1.91302 -0.00000 -0.00007 0.00002 -0.00005 1.91297 A10 1.90541 0.00000 -0.00003 0.00002 -0.00001 1.90540 A11 1.90543 0.00001 0.00012 -0.00005 0.00007 1.90551 A12 1.84534 -0.00000 -0.00000 0.00003 0.00002 1.84536 A13 2.06708 0.00002 0.00012 0.00002 0.00014 2.06722 A14 1.93513 -0.00001 -0.00010 -0.00002 -0.00012 1.93502 A15 1.91285 0.00000 0.00024 0.00001 0.00025 1.91309 A16 1.92463 -0.00001 -0.00064 -0.00000 -0.00064 1.92398 A17 1.80656 -0.00001 0.00054 -0.00001 0.00053 1.80709 A18 1.79333 0.00000 -0.00011 -0.00000 -0.00012 1.79321 A19 2.12819 0.00001 0.00020 0.00010 0.00030 2.12848 A20 2.09310 0.00001 0.00002 -0.00002 0.00000 2.09311 A21 2.06102 -0.00003 -0.00021 -0.00007 -0.00028 2.06075 D1 3.13514 -0.00000 0.00006 0.00002 0.00008 3.13522 D2 1.00304 0.00000 0.00010 0.00001 0.00011 1.00314 D3 -1.01184 0.00000 0.00012 -0.00003 0.00009 -1.01175 D4 -1.04959 -0.00000 0.00004 0.00001 0.00005 -1.04953 D5 3.10149 0.00000 0.00009 -0.00000 0.00009 3.10158 D6 1.08661 -0.00000 0.00011 -0.00004 0.00007 1.08668 D7 1.03696 -0.00000 0.00004 0.00001 0.00005 1.03701 D8 -1.09515 0.00000 0.00008 0.00000 0.00008 -1.09507 D9 -3.11003 -0.00000 0.00010 -0.00004 0.00006 -3.10996 D10 3.06143 0.00000 0.00067 0.00000 0.00067 3.06210 D11 -0.97171 -0.00000 -0.00026 0.00000 -0.00026 -0.97197 D12 0.99593 -0.00000 -0.00032 -0.00000 -0.00033 0.99560 D13 -1.08848 -0.00000 0.00067 0.00000 0.00067 -1.08781 D14 1.16157 -0.00000 -0.00027 0.00000 -0.00027 1.16130 D15 3.12921 -0.00000 -0.00033 -0.00001 -0.00033 3.12888 D16 0.92104 0.00000 0.00071 0.00001 0.00073 0.92176 D17 -3.11210 0.00000 -0.00022 0.00001 -0.00021 -3.11231 D18 -1.14446 0.00000 -0.00028 0.00001 -0.00027 -1.14473 D19 -0.21644 0.00000 0.00225 -0.00001 0.00224 -0.21420 D20 2.97084 -0.00000 0.00175 -0.00001 0.00174 2.97258 D21 -2.47135 0.00000 0.00293 -0.00000 0.00293 -2.46842 D22 0.71593 -0.00000 0.00243 -0.00000 0.00242 0.71835 D23 1.90399 0.00001 0.00305 0.00001 0.00306 1.90705 D24 -1.19191 0.00000 0.00255 0.00001 0.00255 -1.18936 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004743 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-2.155637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003549 0.038412 -0.045041 2 6 0 -0.020578 0.058010 1.486761 3 6 0 1.367496 -0.133385 2.119307 4 5 0 1.498821 -0.024683 3.670783 5 1 0 0.613765 0.410201 4.353930 6 1 0 2.523853 -0.338186 4.207663 7 1 0 1.837306 -1.064137 1.761149 8 1 0 2.059122 0.650070 1.744389 9 1 0 -0.695199 -0.728249 1.852399 10 1 0 -0.449744 1.005890 1.838443 11 1 0 -1.008990 0.170955 -0.461352 12 1 0 0.631121 0.840027 -0.443814 13 1 0 0.391572 -0.912366 -0.424536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532022 0.000000 3 C 2.567816 1.537366 0.000000 4 B 4.008546 2.661834 1.560814 0.000000 5 H 4.457605 2.957547 2.420152 1.199641 0.000000 6 H 4.961359 3.746252 2.395900 1.198839 2.056675 7 H 2.804761 2.187746 1.102405 2.200395 3.223855 8 H 2.798356 2.177627 1.110276 2.116653 2.992707 9 H 2.160191 1.098639 2.163287 2.935174 3.044193 10 H 2.163935 1.098336 2.163145 2.866436 2.795277 11 H 1.096264 2.187432 3.521379 4.837554 5.086994 12 H 1.097457 2.182518 2.838903 4.293080 4.816990 13 H 1.097322 2.182785 2.833791 4.334237 4.963092 6 7 8 9 10 6 H 0.000000 7 H 2.642685 0.000000 8 H 2.694503 1.728579 0.000000 9 H 4.007706 2.556312 3.081836 0.000000 10 H 4.032620 3.085707 2.535718 1.751480 0.000000 11 H 5.877066 3.816590 3.808957 2.502095 2.509766 12 H 5.158184 3.153187 2.619829 3.080780 2.530707 13 H 5.131624 2.624957 3.150581 2.529704 3.083600 11 12 13 11 H 0.000000 12 H 1.771419 0.000000 13 H 1.771020 1.768795 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.857568 0.151230 0.032562 2 6 0 -0.488878 -0.530923 -0.059344 3 6 0 0.692230 0.451936 -0.009692 4 5 0 2.141217 -0.127728 0.014091 5 1 0 2.356385 -1.291255 0.211693 6 1 0 3.080615 0.604489 -0.122310 7 1 0 0.600306 1.216503 -0.798541 8 1 0 0.637594 1.053447 0.921927 9 1 0 -0.435065 -1.112924 -0.989605 10 1 0 -0.385429 -1.260726 0.754921 11 1 0 -2.675308 -0.577524 -0.012295 12 1 0 -1.959050 0.709310 0.972063 13 1 0 -2.000841 0.863865 -0.789471 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0822253 3.7025992 3.4349344 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1703835010 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000244 0.000011 -0.000005 Ang= 0.03 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) = -144.571941637 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0105 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 -0.000000091 0.000000401 -0.000002495 2 6 -0.000002153 0.000000165 -0.000000107 3 6 0.000003282 0.000000054 0.000002035 4 5 -0.000001359 -0.000000124 -0.000005549 5 1 0.000000472 -0.000000491 0.000002694 6 1 -0.000000066 0.000000269 0.000002302 7 1 0.000000616 -0.000000183 0.000000963 8 1 -0.000001465 0.000000392 -0.000000532 9 1 0.000000099 -0.000000138 -0.000000646 10 1 -0.000000204 -0.000000226 -0.000000665 11 1 0.000000265 -0.000000439 0.000000701 12 1 0.000000236 0.000000221 0.000000311 13 1 0.000000367 0.000000099 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005549 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003436 RMS 0.000000870 Search for a local minimum. Step number 29 out of a maximum of 67 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 18 17 19 20 21 22 23 24 25 26 27 28 29 DE= -1.89D-08 DEPred=-2.16D-08 R= 8.79D-01 Trust test= 8.79D-01 RLast= 6.43D-03 DXMaxT set to 1.95D-01 ITU= 0 0 1 1 1 1 1 -1 -1 0 -1 -1 0 0 1 0 0 -1 -1 1 ITU= -1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00039 0.00235 0.00248 0.01833 0.03640 Eigenvalues --- 0.03850 0.04251 0.04804 0.05380 0.05509 Eigenvalues --- 0.07445 0.08321 0.09946 0.11633 0.12133 Eigenvalues --- 0.13250 0.15535 0.16315 0.16696 0.17690 Eigenvalues --- 0.22576 0.25857 0.26977 0.28072 0.31349 Eigenvalues --- 0.31804 0.34419 0.34720 0.34810 0.34914 Eigenvalues --- 0.34942 0.35071 0.35570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.22866793D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15290 -0.15290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015331 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89510 0.00000 0.00001 -0.00001 0.00000 2.89510 R2 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 R3 2.07389 0.00000 -0.00000 0.00000 0.00000 2.07389 R4 2.07364 -0.00000 -0.00000 -0.00000 -0.00000 2.07364 R5 2.90520 0.00000 -0.00001 0.00002 0.00001 2.90521 R6 2.07613 -0.00000 -0.00000 0.00000 -0.00000 2.07612 R7 2.07555 -0.00000 -0.00000 0.00000 0.00000 2.07555 R8 2.94951 -0.00000 -0.00000 0.00000 0.00000 2.94951 R9 2.08324 0.00000 0.00001 -0.00000 0.00001 2.08326 R10 2.09812 -0.00000 -0.00001 -0.00001 -0.00002 2.09810 R11 2.26699 0.00000 0.00001 -0.00000 0.00000 2.26700 R12 2.26548 0.00000 0.00000 0.00000 0.00000 2.26548 A1 1.94761 -0.00000 0.00000 -0.00000 -0.00000 1.94761 A2 1.93949 -0.00000 -0.00001 0.00001 -0.00000 1.93949 A3 1.94000 -0.00000 0.00000 -0.00001 -0.00001 1.93999 A4 1.87979 0.00000 0.00000 0.00001 0.00001 1.87979 A5 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A6 1.87442 0.00000 0.00000 0.00000 0.00000 1.87443 A7 1.98205 -0.00000 -0.00001 0.00001 -0.00000 1.98205 A8 1.90756 -0.00000 0.00001 -0.00000 0.00000 1.90756 A9 1.91297 -0.00000 -0.00001 -0.00000 -0.00001 1.91296 A10 1.90540 0.00000 -0.00000 0.00001 0.00001 1.90540 A11 1.90551 0.00000 0.00001 -0.00001 0.00000 1.90551 A12 1.84536 0.00000 0.00000 -0.00000 0.00000 1.84536 A13 2.06722 0.00000 0.00002 -0.00002 0.00000 2.06722 A14 1.93502 0.00000 -0.00002 0.00001 -0.00001 1.93501 A15 1.91309 -0.00000 0.00004 -0.00002 0.00001 1.91311 A16 1.92398 -0.00000 -0.00010 -0.00000 -0.00010 1.92388 A17 1.80709 0.00000 0.00008 0.00004 0.00012 1.80721 A18 1.79321 0.00000 -0.00002 0.00000 -0.00001 1.79319 A19 2.12848 0.00000 0.00005 0.00000 0.00005 2.12853 A20 2.09311 0.00000 0.00000 -0.00001 -0.00001 2.09310 A21 2.06075 -0.00000 -0.00004 0.00001 -0.00004 2.06071 D1 3.13522 -0.00000 0.00001 -0.00000 0.00001 3.13523 D2 1.00314 -0.00000 0.00002 -0.00002 0.00000 1.00315 D3 -1.01175 -0.00000 0.00001 -0.00001 0.00001 -1.01174 D4 -1.04953 0.00000 0.00001 0.00001 0.00001 -1.04952 D5 3.10158 -0.00000 0.00001 -0.00001 0.00001 3.10158 D6 1.08668 0.00000 0.00001 0.00000 0.00001 1.08669 D7 1.03701 0.00000 0.00001 0.00000 0.00001 1.03702 D8 -1.09507 -0.00000 0.00001 -0.00001 0.00000 -1.09507 D9 -3.10996 0.00000 0.00001 -0.00000 0.00001 -3.10995 D10 3.06210 0.00000 0.00010 0.00006 0.00016 3.06226 D11 -0.97197 -0.00000 -0.00004 0.00004 0.00000 -0.97197 D12 0.99560 -0.00000 -0.00005 0.00004 -0.00001 0.99559 D13 -1.08781 0.00000 0.00010 0.00006 0.00016 -1.08765 D14 1.16130 -0.00000 -0.00004 0.00005 0.00001 1.16131 D15 3.12888 -0.00000 -0.00005 0.00005 -0.00000 3.12887 D16 0.92176 0.00000 0.00011 0.00006 0.00017 0.92193 D17 -3.11231 0.00000 -0.00003 0.00005 0.00002 -3.11229 D18 -1.14473 0.00000 -0.00004 0.00004 0.00000 -1.14473 D19 -0.21420 0.00000 0.00034 0.00000 0.00035 -0.21385 D20 2.97258 0.00000 0.00027 -0.00000 0.00026 2.97284 D21 -2.46842 0.00000 0.00045 0.00001 0.00046 -2.46797 D22 0.71835 -0.00000 0.00037 0.00000 0.00037 0.71873 D23 1.90705 -0.00000 0.00047 -0.00001 0.00046 1.90750 D24 -1.18936 -0.00000 0.00039 -0.00002 0.00037 -1.18899 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.544904D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5608 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,8) 1.1103 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1996 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1988 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.5898 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.1243 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.1539 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.7039 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.6782 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.3965 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5632 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.295 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.6049 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.1711 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.1775 -DE/DX = 0.0 ! ! A12 A(9,2,10) 105.7316 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.443 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.8682 -DE/DX = 0.0 ! ! A15 A(2,3,8) 109.6122 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.236 -DE/DX = 0.0 ! ! A17 A(4,3,8) 103.5387 -DE/DX = 0.0 ! ! A18 A(7,3,8) 102.7433 -DE/DX = 0.0 ! ! A19 A(3,4,5) 121.9531 -DE/DX = 0.0 ! ! A20 A(3,4,6) 119.9261 -DE/DX = 0.0 ! ! A21 A(5,4,6) 118.0721 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.6349 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) 57.476 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) -57.9689 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -60.1338 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) 177.7072 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 62.2624 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 59.4161 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) -62.7429 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -178.1878 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 175.4454 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -55.6898 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 57.0439 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -62.327 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 66.5378 -DE/DX = 0.0 ! ! D15 D(9,2,3,8) 179.2715 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) 52.8132 -DE/DX = 0.0 ! ! D17 D(10,2,3,7) -178.322 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) -65.5883 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -12.2727 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 170.3161 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) -141.4301 -DE/DX = 0.0 ! ! D22 D(7,3,4,6) 41.1587 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 109.2658 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) -68.1453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003549 0.038412 -0.045041 2 6 0 -0.020578 0.058010 1.486761 3 6 0 1.367496 -0.133385 2.119307 4 5 0 1.498821 -0.024683 3.670783 5 1 0 0.613765 0.410201 4.353930 6 1 0 2.523853 -0.338186 4.207663 7 1 0 1.837306 -1.064137 1.761149 8 1 0 2.059122 0.650070 1.744389 9 1 0 -0.695199 -0.728249 1.852399 10 1 0 -0.449744 1.005890 1.838443 11 1 0 -1.008990 0.170955 -0.461352 12 1 0 0.631121 0.840027 -0.443814 13 1 0 0.391572 -0.912366 -0.424536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532022 0.000000 3 C 2.567816 1.537366 0.000000 4 B 4.008546 2.661834 1.560814 0.000000 5 H 4.457605 2.957547 2.420152 1.199641 0.000000 6 H 4.961359 3.746252 2.395900 1.198839 2.056675 7 H 2.804761 2.187746 1.102405 2.200395 3.223855 8 H 2.798356 2.177627 1.110276 2.116653 2.992707 9 H 2.160191 1.098639 2.163287 2.935174 3.044193 10 H 2.163935 1.098336 2.163145 2.866436 2.795277 11 H 1.096264 2.187432 3.521379 4.837554 5.086994 12 H 1.097457 2.182518 2.838903 4.293080 4.816990 13 H 1.097322 2.182785 2.833791 4.334237 4.963092 6 7 8 9 10 6 H 0.000000 7 H 2.642685 0.000000 8 H 2.694503 1.728579 0.000000 9 H 4.007706 2.556312 3.081836 0.000000 10 H 4.032620 3.085707 2.535718 1.751480 0.000000 11 H 5.877066 3.816590 3.808957 2.502095 2.509766 12 H 5.158184 3.153187 2.619829 3.080780 2.530707 13 H 5.131624 2.624957 3.150581 2.529704 3.083600 11 12 13 11 H 0.000000 12 H 1.771419 0.000000 13 H 1.771020 1.768795 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.857568 0.151230 0.032562 2 6 0 -0.488878 -0.530923 -0.059344 3 6 0 0.692230 0.451936 -0.009692 4 5 0 2.141217 -0.127728 0.014091 5 1 0 2.356385 -1.291255 0.211693 6 1 0 3.080615 0.604489 -0.122310 7 1 0 0.600306 1.216503 -0.798541 8 1 0 0.637594 1.053447 0.921927 9 1 0 -0.435065 -1.112924 -0.989605 10 1 0 -0.385429 -1.260726 0.754921 11 1 0 -2.675308 -0.577524 -0.012295 12 1 0 -1.959050 0.709310 0.972063 13 1 0 -2.000841 0.863865 -0.789471 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0822253 3.7025992 3.4349344 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18034 -10.17167 -10.16634 -6.75224 -0.77688 Alpha occ. eigenvalues -- -0.68194 -0.58813 -0.48339 -0.45553 -0.41347 Alpha occ. eigenvalues -- -0.39109 -0.38322 -0.34686 -0.32869 -0.31236 Alpha occ. eigenvalues -- -0.30544 Alpha virt. eigenvalues -- -0.03904 0.09569 0.13773 0.14146 0.14990 Alpha virt. eigenvalues -- 0.17271 0.17686 0.18783 0.19395 0.20499 Alpha virt. eigenvalues -- 0.24411 0.26061 0.29934 0.43130 0.44466 Alpha virt. eigenvalues -- 0.46677 0.48940 0.55058 0.56841 0.60588 Alpha virt. eigenvalues -- 0.63797 0.66516 0.71212 0.78755 0.80974 Alpha virt. eigenvalues -- 0.85848 0.86824 0.89290 0.90978 0.91884 Alpha virt. eigenvalues -- 0.92940 0.94519 0.95838 0.97236 0.97724 Alpha virt. eigenvalues -- 1.09224 1.26638 1.30557 1.40572 1.49664 Alpha virt. eigenvalues -- 1.60379 1.63187 1.63848 1.69870 1.73351 Alpha virt. eigenvalues -- 1.90256 1.94428 1.96829 1.97514 2.08342 Alpha virt. eigenvalues -- 2.18326 2.24756 2.31286 2.34745 2.39135 Alpha virt. eigenvalues -- 2.52311 2.62494 2.71382 3.46872 4.15010 Alpha virt. eigenvalues -- 4.31164 4.48760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079271 0.370221 -0.044516 0.003990 0.000191 -0.000091 2 C 0.370221 4.933090 0.385924 -0.024084 -0.005888 0.002378 3 C -0.044516 0.385924 5.004744 0.443298 -0.031557 -0.028516 4 B 0.003990 -0.024084 0.443298 3.723986 0.403942 0.389893 5 H 0.000191 -0.005888 -0.031557 0.403942 0.685848 -0.032188 6 H -0.000091 0.002378 -0.028516 0.389893 -0.032188 0.701139 7 H -0.002607 -0.043202 0.364243 -0.028635 0.002773 -0.002262 8 H -0.004587 -0.038699 0.349217 -0.025223 0.001925 0.000218 9 H -0.041306 0.382097 -0.040806 -0.003347 0.000820 -0.000031 10 H -0.040079 0.379784 -0.040962 -0.002501 0.002701 -0.000014 11 H 0.369141 -0.027154 0.004327 -0.000217 -0.000000 0.000001 12 H 0.376802 -0.034914 -0.004488 0.000021 0.000001 -0.000000 13 H 0.376402 -0.034241 -0.004391 0.000080 0.000001 0.000002 7 8 9 10 11 12 1 C -0.002607 -0.004587 -0.041306 -0.040079 0.369141 0.376802 2 C -0.043202 -0.038699 0.382097 0.379784 -0.027154 -0.034914 3 C 0.364243 0.349217 -0.040806 -0.040962 0.004327 -0.004488 4 B -0.028635 -0.025223 -0.003347 -0.002501 -0.000217 0.000021 5 H 0.002773 0.001925 0.000820 0.002701 -0.000000 0.000001 6 H -0.002262 0.000218 -0.000031 -0.000014 0.000001 -0.000000 7 H 0.585239 -0.028789 -0.003664 0.005429 -0.000001 -0.000355 8 H -0.028789 0.591081 0.005472 -0.003764 0.000051 0.005038 9 H -0.003664 0.005472 0.606645 -0.037847 -0.002433 0.005278 10 H 0.005429 -0.003764 -0.037847 0.603955 -0.002440 -0.004444 11 H -0.000001 0.000051 -0.002433 -0.002440 0.579270 -0.030979 12 H -0.000355 0.005038 0.005278 -0.004444 -0.030979 0.581877 13 H 0.004780 -0.000367 -0.004378 0.005197 -0.031099 -0.033054 13 1 C 0.376402 2 C -0.034241 3 C -0.004391 4 B 0.000080 5 H 0.000001 6 H 0.000002 7 H 0.004780 8 H -0.000367 9 H -0.004378 10 H 0.005197 11 H -0.031099 12 H -0.033054 13 H 0.580816 Mulliken charges: 1 1 C -0.442831 2 C -0.245312 3 C -0.356519 4 B 0.118798 5 H -0.028570 6 H -0.030527 7 H 0.147050 8 H 0.148426 9 H 0.133499 10 H 0.134985 11 H 0.141532 12 H 0.139217 13 H 0.140251 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021831 2 C 0.023173 3 C -0.061043 4 B 0.059701 Electronic spatial extent (au): = 406.8209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5645 Y= 0.2840 Z= 0.0327 Tot= 0.6328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3177 YY= -28.5456 ZZ= -26.4795 XY= 0.5633 XZ= 0.0685 YZ= 0.3308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5368 YY= 0.2353 ZZ= 2.3015 XY= 0.5633 XZ= 0.0685 YZ= 0.3308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.6356 YYY= 1.5717 ZZZ= 0.0597 XYY= -5.3104 XXY= -0.0358 XXZ= -0.0802 XZZ= -1.2470 YZZ= 0.6994 YYZ= -0.2513 XYZ= 0.8043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.0057 YYYY= -92.4903 ZZZZ= -48.1794 XXXY= 5.3377 XXXZ= 0.3695 YYYX= 3.5770 YYYZ= -0.1614 ZZZX= -0.1621 ZZZY= 0.9033 XXYY= -97.9878 XXZZ= -82.4993 YYZZ= -21.7842 XXYZ= 1.7783 YYXZ= -0.1664 ZZXY= -0.2040 N-N= 1.141703835010D+02 E-N=-5.612819997085D+02 KE= 1.430670626247D+02 B after Tr= -0.006354 -0.032040 0.008711 Rot= 0.999740 -0.001605 -0.004665 -0.022268 Ang= -2.61 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 B,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,3,A7,4,D6,0 H,2,B9,3,A8,4,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.53202217 B2=1.53736616 B3=1.56081371 B4=1.19964063 B5=1.19883896 B6=1.10240524 B7=1.11027595 B8=1.09863857 B9=1.0983359 B10=1.09626359 B11=1.09745746 B12=1.09732153 A1=113.56319313 A2=118.44298348 A3=121.95308752 A4=119.9260875 A5=110.86820616 A6=109.61224583 A7=109.17111464 A8=109.17749821 A9=111.58979249 A10=111.12433614 A11=111.15386032 D1=175.44537238 D2=-12.27271399 D3=170.31611037 D4=-55.6898035 D5=57.04389472 D6=-62.32697711 D7=52.81320677 D8=179.63493573 D9=-60.1337955 D10=59.41607153 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C3H9B1\BESSELMAN\25-Jul-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H9B propylborane\ \0,1\C,-0.0035487034,0.0384117816,-0.0450410184\C,-0.0205776192,0.0580 096096,1.48676115\C,1.3674959432,-0.1333854148,2.1193071392\B,1.498821 075,-0.0246827077,3.6707828471\H,0.6137650703,0.4102011613,4.353929632 6\H,2.5238526815,-0.3381859906,4.2076634223\H,1.8373064724,-1.06413668 93,1.7611487267\H,2.0591224566,0.6500697096,1.7443891171\H,-0.69519859 26,-0.7282486924,1.8523991433\H,-0.4497441416,1.0058903886,1.838442645 2\H,-1.0089895129,0.1709551671,-0.4613520572\H,0.6311207905,0.84002735 04,-0.4438141374\H,0.3915722865,-0.9123656928,-0.4245355878\\Version=E S64L-G16RevC.01\State=1-A\HF=-144.5719416\RMSD=9.618e-09\RMSF=1.421e-0 6\Dipole=0.0032776,-0.0054121,-0.2488641\Quadrupole=0.2604478,1.538988 5,-1.7994364,0.5001165,-0.6113008,-0.1878477\PG=C01 [X(C3H9B1)]\\@ The archive entry for this job was punched. THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 29 minutes 7.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 31.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 13:06:02 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/509742/Gau-1880.chk" ------------------ C3H9B propylborane ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0035487034,0.0384117816,-0.0450410184 C,0,-0.0205776192,0.0580096096,1.48676115 C,0,1.3674959432,-0.1333854148,2.1193071392 B,0,1.498821075,-0.0246827077,3.6707828471 H,0,0.6137650703,0.4102011613,4.3539296326 H,0,2.5238526815,-0.3381859906,4.2076634223 H,0,1.8373064724,-1.0641366893,1.7611487267 H,0,2.0591224566,0.6500697096,1.7443891171 H,0,-0.6951985926,-0.7282486924,1.8523991433 H,0,-0.4497441416,1.0058903886,1.8384426452 H,0,-1.0089895129,0.1709551671,-0.4613520572 H,0,0.6311207905,0.8400273504,-0.4438141374 H,0,0.3915722865,-0.9123656928,-0.4245355878 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0963 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0973 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5374 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0986 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5608 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.1103 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.1996 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.1988 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 111.5898 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.1243 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.1539 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.7039 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.6782 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.3965 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5632 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 109.295 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 109.6049 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 109.1711 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 109.1775 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 105.7316 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.443 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 110.8682 calculate D2E/DX2 analytically ! ! A15 A(2,3,8) 109.6122 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 110.236 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 103.5387 calculate D2E/DX2 analytically ! ! A18 A(7,3,8) 102.7433 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 121.9531 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 119.9261 calculate D2E/DX2 analytically ! ! A21 A(5,4,6) 118.0721 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 179.6349 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,9) 57.476 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) -57.9689 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -60.1338 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,9) 177.7072 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) 62.2624 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 59.4161 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,9) -62.7429 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) -178.1878 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 175.4454 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -55.6898 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 57.0439 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -62.327 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,7) 66.5378 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,8) 179.2715 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) 52.8132 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,7) -178.322 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,8) -65.5883 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -12.2727 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) 170.3161 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,5) -141.4301 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,6) 41.1587 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) 109.2658 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,6) -68.1453 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 -0.003549 0.038412 -0.045041 2 6 0 -0.020578 0.058010 1.486761 3 6 0 1.367496 -0.133385 2.119307 4 5 0 1.498821 -0.024683 3.670783 5 1 0 0.613765 0.410201 4.353930 6 1 0 2.523853 -0.338186 4.207663 7 1 0 1.837306 -1.064137 1.761149 8 1 0 2.059122 0.650070 1.744389 9 1 0 -0.695199 -0.728249 1.852399 10 1 0 -0.449744 1.005890 1.838443 11 1 0 -1.008990 0.170955 -0.461352 12 1 0 0.631121 0.840027 -0.443814 13 1 0 0.391572 -0.912366 -0.424536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532022 0.000000 3 C 2.567816 1.537366 0.000000 4 B 4.008546 2.661834 1.560814 0.000000 5 H 4.457605 2.957547 2.420152 1.199641 0.000000 6 H 4.961359 3.746252 2.395900 1.198839 2.056675 7 H 2.804761 2.187746 1.102405 2.200395 3.223855 8 H 2.798356 2.177627 1.110276 2.116653 2.992707 9 H 2.160191 1.098639 2.163287 2.935174 3.044193 10 H 2.163935 1.098336 2.163145 2.866436 2.795277 11 H 1.096264 2.187432 3.521379 4.837554 5.086994 12 H 1.097457 2.182518 2.838903 4.293080 4.816990 13 H 1.097322 2.182785 2.833791 4.334237 4.963092 6 7 8 9 10 6 H 0.000000 7 H 2.642685 0.000000 8 H 2.694503 1.728579 0.000000 9 H 4.007706 2.556312 3.081836 0.000000 10 H 4.032620 3.085707 2.535718 1.751480 0.000000 11 H 5.877066 3.816590 3.808957 2.502095 2.509766 12 H 5.158184 3.153187 2.619829 3.080780 2.530707 13 H 5.131624 2.624957 3.150581 2.529704 3.083600 11 12 13 11 H 0.000000 12 H 1.771419 0.000000 13 H 1.771020 1.768795 0.000000 Stoichiometry C3H9B Framework group C1[X(C3H9B)] Deg. of freedom 33 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 -1.857568 0.151230 0.032562 2 6 0 -0.488878 -0.530923 -0.059344 3 6 0 0.692230 0.451936 -0.009692 4 5 0 2.141217 -0.127728 0.014091 5 1 0 2.356385 -1.291255 0.211693 6 1 0 3.080615 0.604489 -0.122310 7 1 0 0.600306 1.216503 -0.798541 8 1 0 0.637594 1.053447 0.921927 9 1 0 -0.435065 -1.112924 -0.989605 10 1 0 -0.385429 -1.260726 0.754921 11 1 0 -2.675308 -0.577524 -0.012295 12 1 0 -1.959050 0.709310 0.972063 13 1 0 -2.000841 0.863865 -0.789471 --------------------------------------------------------------------- Rotational constants (GHZ): 25.0822253 3.7025992 3.4349344 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.1703835010 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 78 RedAO= T EigKep= 5.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509742/Gau-1880.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) = -144.571941637 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 78 NOA= 16 NOB= 16 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=15542367. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.36D-15 2.38D-09 XBig12= 2.85D+01 2.07D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.36D-15 2.38D-09 XBig12= 6.28D-01 2.10D-01. 39 vectors produced by pass 2 Test12= 2.36D-15 2.38D-09 XBig12= 1.58D-03 9.59D-03. 39 vectors produced by pass 3 Test12= 2.36D-15 2.38D-09 XBig12= 1.61D-06 2.33D-04. 38 vectors produced by pass 4 Test12= 2.36D-15 2.38D-09 XBig12= 8.79D-10 5.18D-06. 11 vectors produced by pass 5 Test12= 2.36D-15 2.38D-09 XBig12= 5.40D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 205 with 42 vectors. Isotropic polarizability for W= 0.000000 44.93 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18034 -10.17167 -10.16634 -6.75224 -0.77688 Alpha occ. eigenvalues -- -0.68194 -0.58813 -0.48339 -0.45553 -0.41347 Alpha occ. eigenvalues -- -0.39109 -0.38322 -0.34686 -0.32869 -0.31236 Alpha occ. eigenvalues -- -0.30544 Alpha virt. eigenvalues -- -0.03904 0.09569 0.13773 0.14146 0.14990 Alpha virt. eigenvalues -- 0.17271 0.17686 0.18783 0.19395 0.20499 Alpha virt. eigenvalues -- 0.24411 0.26061 0.29934 0.43130 0.44466 Alpha virt. eigenvalues -- 0.46677 0.48940 0.55058 0.56841 0.60588 Alpha virt. eigenvalues -- 0.63797 0.66516 0.71212 0.78755 0.80974 Alpha virt. eigenvalues -- 0.85848 0.86824 0.89290 0.90978 0.91884 Alpha virt. eigenvalues -- 0.92940 0.94519 0.95838 0.97236 0.97724 Alpha virt. eigenvalues -- 1.09224 1.26638 1.30557 1.40572 1.49664 Alpha virt. eigenvalues -- 1.60379 1.63187 1.63848 1.69870 1.73351 Alpha virt. eigenvalues -- 1.90256 1.94428 1.96829 1.97514 2.08342 Alpha virt. eigenvalues -- 2.18326 2.24756 2.31286 2.34745 2.39135 Alpha virt. eigenvalues -- 2.52311 2.62494 2.71382 3.46872 4.15010 Alpha virt. eigenvalues -- 4.31164 4.48760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079271 0.370221 -0.044516 0.003990 0.000191 -0.000091 2 C 0.370221 4.933090 0.385924 -0.024084 -0.005888 0.002378 3 C -0.044516 0.385924 5.004744 0.443298 -0.031557 -0.028516 4 B 0.003990 -0.024084 0.443298 3.723986 0.403942 0.389893 5 H 0.000191 -0.005888 -0.031557 0.403942 0.685848 -0.032188 6 H -0.000091 0.002378 -0.028516 0.389893 -0.032188 0.701138 7 H -0.002607 -0.043202 0.364243 -0.028635 0.002773 -0.002262 8 H -0.004587 -0.038699 0.349217 -0.025223 0.001925 0.000218 9 H -0.041306 0.382097 -0.040806 -0.003347 0.000820 -0.000031 10 H -0.040079 0.379784 -0.040962 -0.002501 0.002701 -0.000014 11 H 0.369141 -0.027154 0.004327 -0.000217 -0.000000 0.000001 12 H 0.376802 -0.034914 -0.004488 0.000021 0.000001 -0.000000 13 H 0.376402 -0.034241 -0.004391 0.000080 0.000001 0.000002 7 8 9 10 11 12 1 C -0.002607 -0.004587 -0.041306 -0.040079 0.369141 0.376802 2 C -0.043202 -0.038699 0.382097 0.379784 -0.027154 -0.034914 3 C 0.364243 0.349217 -0.040806 -0.040962 0.004327 -0.004488 4 B -0.028635 -0.025223 -0.003347 -0.002501 -0.000217 0.000021 5 H 0.002773 0.001925 0.000820 0.002701 -0.000000 0.000001 6 H -0.002262 0.000218 -0.000031 -0.000014 0.000001 -0.000000 7 H 0.585239 -0.028789 -0.003664 0.005429 -0.000001 -0.000355 8 H -0.028789 0.591081 0.005472 -0.003764 0.000051 0.005038 9 H -0.003664 0.005472 0.606645 -0.037847 -0.002433 0.005278 10 H 0.005429 -0.003764 -0.037847 0.603955 -0.002440 -0.004444 11 H -0.000001 0.000051 -0.002433 -0.002440 0.579270 -0.030979 12 H -0.000355 0.005038 0.005278 -0.004444 -0.030979 0.581877 13 H 0.004780 -0.000367 -0.004378 0.005197 -0.031099 -0.033054 13 1 C 0.376402 2 C -0.034241 3 C -0.004391 4 B 0.000080 5 H 0.000001 6 H 0.000002 7 H 0.004780 8 H -0.000367 9 H -0.004378 10 H 0.005197 11 H -0.031099 12 H -0.033054 13 H 0.580816 Mulliken charges: 1 1 C -0.442831 2 C -0.245312 3 C -0.356519 4 B 0.118798 5 H -0.028570 6 H -0.030527 7 H 0.147050 8 H 0.148426 9 H 0.133499 10 H 0.134985 11 H 0.141532 12 H 0.139217 13 H 0.140251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021831 2 C 0.023173 3 C -0.061043 4 B 0.059701 APT charges: 1 1 C 0.084409 2 C 0.169303 3 C -0.197927 4 B 0.599494 5 H -0.193101 6 H -0.214531 7 H -0.016784 8 H -0.007626 9 H -0.059441 10 H -0.055118 11 H -0.042770 12 H -0.033649 13 H -0.032260 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024270 2 C 0.054744 3 C -0.222337 4 B 0.191862 Electronic spatial extent (au): = 406.8209 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5645 Y= 0.2840 Z= 0.0327 Tot= 0.6328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3177 YY= -28.5456 ZZ= -26.4795 XY= 0.5633 XZ= 0.0685 YZ= 0.3308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5368 YY= 0.2353 ZZ= 2.3015 XY= 0.5633 XZ= 0.0685 YZ= 0.3308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.6356 YYY= 1.5717 ZZZ= 0.0597 XYY= -5.3104 XXY= -0.0358 XXZ= -0.0802 XZZ= -1.2470 YZZ= 0.6994 YYZ= -0.2513 XYZ= 0.8043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.0057 YYYY= -92.4903 ZZZZ= -48.1794 XXXY= 5.3377 XXXZ= 0.3695 YYYX= 3.5770 YYYZ= -0.1614 ZZZX= -0.1621 ZZZY= 0.9033 XXYY= -97.9878 XXZZ= -82.4993 YYZZ= -21.7842 XXYZ= 1.7783 YYXZ= -0.1664 ZZXY= -0.2040 N-N= 1.141703835010D+02 E-N=-5.612820003143D+02 KE= 1.430670628287D+02 Exact polarizability: 53.742 -0.298 43.870 -0.125 -0.761 37.168 Approx polarizability: 60.319 -0.639 59.533 -0.294 -0.810 53.231 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 --- -3.8697 -1.9226 0.0006 0.0007 0.0008 7.3107 Low frequencies --- 70.9106 155.3458 237.4400 Diagonal vibrational polarizability: 3.3040813 1.8703441 3.5413846 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 -- 70.9074 155.3455 237.4400 Red. masses -- 1.4692 1.3096 2.1079 Frc consts -- 0.0044 0.0186 0.0700 IR Inten -- 0.1644 1.5830 0.6938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.09 0.00 0.00 0.08 -0.05 -0.13 0.00 2 6 -0.00 0.00 -0.11 -0.01 0.00 -0.05 0.07 0.14 -0.01 3 6 0.00 -0.00 -0.11 -0.00 -0.01 -0.10 0.05 0.18 0.01 4 5 -0.01 0.00 0.10 0.00 0.00 0.09 -0.07 -0.14 0.00 5 1 -0.04 0.11 0.78 0.00 -0.08 -0.37 -0.42 -0.22 -0.03 6 1 0.01 -0.10 -0.30 0.01 0.10 0.65 0.15 -0.43 0.00 7 1 -0.01 0.04 -0.06 0.14 -0.20 -0.31 0.14 0.14 -0.03 8 1 0.01 -0.07 -0.05 -0.14 0.25 -0.29 0.07 0.19 -0.01 9 1 -0.09 0.11 -0.18 -0.06 0.02 -0.07 0.15 0.14 -0.01 10 1 0.07 -0.09 -0.20 0.04 -0.02 -0.07 0.17 0.14 -0.02 11 1 0.00 0.00 0.06 -0.00 0.01 0.12 0.12 -0.33 0.12 12 1 0.08 -0.13 0.17 0.09 -0.04 0.11 -0.13 -0.07 -0.04 13 1 -0.06 0.11 0.20 -0.07 0.03 0.12 -0.27 -0.24 -0.06 4 5 6 A A A Frequencies -- 250.7139 405.5233 533.9443 Red. masses -- 1.0740 2.5762 1.2279 Frc consts -- 0.0398 0.2496 0.2063 IR Inten -- 0.0867 0.2141 0.3876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.23 0.02 0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.01 -0.06 0.10 -0.12 -0.01 -0.01 -0.00 -0.02 3 6 -0.00 -0.02 0.02 -0.13 0.09 0.02 -0.01 0.00 0.14 4 5 0.01 0.01 0.02 -0.21 0.01 -0.00 0.02 -0.01 0.00 5 1 0.04 0.02 -0.00 -0.47 -0.05 -0.05 0.13 0.00 -0.06 6 1 -0.01 0.05 0.07 -0.06 -0.19 -0.02 -0.03 -0.02 -0.47 7 1 -0.02 0.09 0.14 -0.22 0.04 -0.02 0.20 -0.38 -0.28 8 1 -0.00 -0.16 0.11 -0.28 0.08 0.01 -0.31 0.45 -0.20 9 1 -0.03 0.05 -0.10 0.15 -0.11 -0.01 0.06 0.19 -0.15 10 1 -0.01 -0.06 -0.11 0.15 -0.09 0.01 -0.08 -0.18 -0.17 11 1 0.00 -0.02 0.58 0.03 0.24 0.02 -0.01 0.01 0.06 12 1 0.27 0.43 -0.21 0.40 0.06 -0.00 0.04 0.04 -0.02 13 1 -0.24 -0.36 -0.26 0.40 0.07 0.01 -0.03 -0.02 -0.02 7 8 9 A A A Frequencies -- 759.4466 777.4572 926.5697 Red. masses -- 1.6297 1.1700 1.4433 Frc consts -- 0.5538 0.4167 0.7301 IR Inten -- 4.0767 6.0320 2.1608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.01 0.03 0.00 -0.03 0.10 0.05 -0.01 2 6 -0.05 -0.11 -0.05 0.01 0.05 -0.08 -0.01 0.07 0.01 3 6 0.01 0.09 0.02 -0.01 -0.02 0.03 -0.03 -0.12 0.01 4 5 0.16 0.05 0.01 -0.05 -0.03 0.02 0.02 0.09 -0.02 5 1 -0.29 -0.06 -0.07 0.21 0.00 -0.07 -0.38 0.01 0.01 6 1 0.50 -0.40 -0.04 -0.22 0.16 -0.16 0.24 -0.20 0.04 7 1 -0.09 0.10 0.04 0.23 0.03 0.04 -0.24 -0.17 -0.01 8 1 -0.33 0.01 0.03 -0.15 -0.07 0.04 -0.15 -0.05 -0.04 9 1 0.00 -0.33 0.10 0.14 -0.38 0.20 -0.13 0.05 0.01 10 1 -0.09 0.10 0.15 -0.10 0.41 0.27 -0.29 0.03 0.01 11 1 -0.22 0.16 0.09 0.08 -0.07 0.14 0.47 -0.37 0.00 12 1 0.17 -0.05 0.06 0.27 -0.21 0.13 -0.15 -0.12 0.06 13 1 -0.08 0.12 0.09 -0.29 0.15 0.16 -0.31 -0.02 0.00 10 11 12 A A A Frequencies -- 947.5275 985.5671 1053.6223 Red. masses -- 1.2330 1.8782 2.3277 Frc consts -- 0.6522 1.0749 1.5225 IR Inten -- 5.6352 16.6009 2.3969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.06 -0.08 0.04 0.04 -0.14 0.13 0.01 2 6 0.02 -0.03 0.01 0.07 -0.05 -0.03 0.26 -0.04 -0.00 3 6 0.06 -0.02 0.04 0.14 -0.10 -0.01 -0.08 -0.04 -0.00 4 5 -0.05 0.05 -0.06 -0.12 0.13 0.06 0.02 -0.05 -0.03 5 1 -0.24 0.06 0.20 -0.51 0.01 -0.29 0.17 -0.01 0.10 6 1 -0.00 0.03 0.22 -0.07 -0.02 -0.33 -0.02 0.02 0.12 7 1 -0.08 -0.17 -0.08 0.52 -0.00 0.04 -0.44 -0.11 -0.02 8 1 0.53 0.19 -0.06 0.02 -0.14 0.01 -0.37 -0.10 0.00 9 1 0.36 0.06 -0.02 -0.10 -0.14 0.02 0.36 -0.01 -0.02 10 1 -0.23 -0.11 -0.02 0.22 0.01 0.01 0.33 -0.04 -0.02 11 1 -0.15 0.10 0.17 -0.08 0.04 -0.07 -0.02 -0.01 0.01 12 1 0.30 -0.13 0.07 -0.25 0.12 -0.03 -0.30 0.08 0.03 13 1 -0.22 0.17 0.13 0.02 -0.04 -0.05 -0.34 0.11 0.02 13 14 15 A A A Frequencies -- 1115.6186 1135.9917 1243.3238 Red. masses -- 1.4724 2.0700 1.2587 Frc consts -- 1.0797 1.5739 1.1464 IR Inten -- 45.6042 6.8486 13.8089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.05 -0.04 -0.12 -0.00 0.01 0.03 0.05 2 6 -0.01 -0.00 -0.07 0.02 0.20 0.00 -0.01 -0.02 -0.08 3 6 0.02 -0.01 0.10 -0.10 -0.16 0.00 -0.08 -0.01 0.03 4 5 -0.02 -0.00 -0.17 0.05 0.05 -0.00 -0.05 0.05 0.02 5 1 -0.09 0.11 0.55 -0.20 -0.00 -0.01 0.44 0.10 -0.10 6 1 0.02 0.08 0.49 0.18 -0.13 -0.02 0.35 -0.46 -0.01 7 1 0.34 -0.10 -0.04 -0.02 -0.14 0.01 0.08 -0.08 -0.05 8 1 -0.22 0.09 -0.01 -0.11 -0.11 -0.03 0.51 0.10 -0.00 9 1 -0.18 -0.19 0.04 0.26 0.17 0.03 0.17 -0.15 0.02 10 1 0.13 0.16 0.06 0.31 0.26 0.01 0.08 0.13 0.05 11 1 0.01 -0.00 -0.10 -0.38 0.29 0.02 0.08 -0.05 -0.10 12 1 -0.16 0.10 -0.04 0.33 0.08 -0.07 -0.17 0.09 -0.01 13 1 0.14 -0.10 -0.06 0.39 0.03 0.04 0.06 -0.10 -0.07 16 17 18 A A A Frequencies -- 1255.8228 1313.2370 1341.7376 Red. masses -- 1.3279 1.5588 1.1198 Frc consts -- 1.2339 1.5839 1.1877 IR Inten -- 15.6180 24.5884 1.4337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.09 0.02 0.06 -0.03 0.01 0.01 0.06 2 6 -0.00 -0.01 0.12 -0.05 -0.05 0.01 -0.02 -0.01 0.01 3 6 -0.01 -0.01 -0.04 -0.16 0.01 0.01 -0.04 0.01 -0.06 4 5 -0.06 0.04 -0.04 0.13 -0.02 0.01 0.03 -0.00 -0.01 5 1 0.33 0.12 0.06 -0.39 -0.13 0.01 -0.08 -0.02 0.04 6 1 0.24 -0.32 0.13 -0.10 0.27 -0.07 -0.01 0.06 0.02 7 1 0.50 0.11 0.02 0.36 0.02 -0.04 0.38 0.12 -0.00 8 1 -0.25 -0.17 0.05 0.37 0.05 0.03 -0.17 -0.17 0.04 9 1 -0.11 0.22 -0.03 0.06 0.01 -0.01 0.69 0.11 -0.02 10 1 0.21 -0.20 -0.08 0.57 0.00 -0.02 -0.45 -0.09 0.00 11 1 0.02 -0.03 0.16 0.17 -0.12 0.04 0.05 -0.03 -0.07 12 1 0.19 -0.17 0.05 -0.00 -0.11 0.06 -0.14 0.08 0.00 13 1 -0.19 0.15 0.08 -0.16 0.03 -0.02 0.10 -0.10 -0.05 19 20 21 A A A Frequencies -- 1396.1149 1440.5571 1447.5135 Red. masses -- 1.5116 1.2442 1.1192 Frc consts -- 1.7359 1.5213 1.3817 IR Inten -- 32.9063 2.2292 7.7893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 -0.13 0.06 0.01 -0.01 -0.00 0.00 2 6 -0.16 -0.02 -0.00 0.03 -0.00 -0.00 0.06 0.00 0.00 3 6 0.12 -0.04 -0.00 -0.00 0.01 0.00 -0.04 -0.07 -0.01 4 5 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 5 1 0.08 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.03 6 1 -0.02 -0.03 0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 7 1 -0.30 0.15 0.21 -0.01 -0.02 -0.02 0.11 0.50 0.49 8 1 -0.24 0.21 -0.17 0.00 -0.02 0.02 0.01 0.53 -0.37 9 1 0.53 0.04 0.00 -0.07 -0.03 0.00 -0.12 -0.05 0.03 10 1 0.55 0.07 -0.02 -0.07 -0.02 -0.00 -0.17 -0.07 -0.03 11 1 0.14 -0.10 -0.02 0.34 -0.45 -0.05 -0.02 0.01 0.01 12 1 0.01 -0.09 0.07 0.53 -0.12 0.16 0.00 0.01 -0.00 13 1 0.00 -0.08 -0.09 0.52 -0.08 -0.21 0.01 0.01 0.01 22 23 24 A A A Frequencies -- 1518.4987 1528.8542 1536.2762 Red. masses -- 1.0587 1.0414 1.0727 Frc consts -- 1.4383 1.4342 1.4917 IR Inten -- 0.5298 6.2090 2.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.00 0.01 -0.05 -0.02 -0.04 -0.00 2 6 0.02 -0.06 -0.01 -0.00 0.01 -0.02 -0.01 -0.06 -0.01 3 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 4 5 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 1 -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 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 0.02 0.02 -0.02 -0.01 -0.01 -0.00 0.03 0.03 8 1 0.00 0.02 -0.02 0.02 0.00 -0.00 -0.00 0.03 -0.02 9 1 -0.10 0.47 -0.32 0.03 -0.05 0.01 0.01 0.31 -0.22 10 1 -0.07 0.42 0.40 -0.03 0.01 -0.02 0.02 0.27 0.27 11 1 -0.13 0.16 0.03 0.01 -0.06 0.71 0.20 -0.26 -0.00 12 1 -0.03 -0.32 0.19 -0.45 -0.21 0.05 0.02 0.46 -0.28 13 1 -0.02 -0.27 -0.24 0.45 0.19 0.05 0.07 0.41 0.36 25 26 27 A A A Frequencies -- 2598.8767 2668.6885 2936.9661 Red. masses -- 1.0550 1.1270 1.0720 Frc consts -- 4.1984 4.7291 5.4483 IR Inten -- 120.9731 148.3396 22.5483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 -0.06 4 5 0.06 -0.03 0.00 -0.04 -0.10 0.02 -0.00 -0.00 -0.00 5 1 -0.12 0.72 -0.12 -0.13 0.65 -0.11 0.00 0.00 -0.00 6 1 -0.52 -0.42 0.08 0.58 0.45 -0.08 0.01 0.01 0.00 7 1 0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.07 -0.11 8 1 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.07 0.53 0.83 9 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.05 10 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 11 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 13 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 28 29 30 A A A Frequencies -- 3013.9832 3033.9634 3037.8397 Red. masses -- 1.0824 1.0603 1.0366 Frc consts -- 5.7933 5.7505 5.6363 IR Inten -- 12.7900 24.7682 37.2979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.04 -0.03 -0.00 2 6 0.00 -0.01 0.01 0.01 -0.07 -0.01 0.00 -0.01 -0.00 3 6 -0.01 0.05 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 4 5 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 7 1 0.09 -0.67 0.70 -0.01 0.04 -0.05 -0.00 0.05 -0.05 8 1 -0.02 0.07 0.07 -0.00 0.01 0.02 0.00 0.01 0.01 9 1 0.00 -0.03 -0.04 -0.04 0.38 0.64 -0.01 0.08 0.14 10 1 -0.02 0.12 -0.13 -0.06 0.40 -0.47 -0.01 0.08 -0.10 11 1 -0.02 -0.02 -0.00 0.02 0.02 0.00 -0.37 -0.35 -0.02 12 1 -0.00 0.02 0.04 0.02 -0.09 -0.16 -0.04 0.29 0.51 13 1 0.00 0.01 -0.02 0.02 -0.10 0.12 -0.06 0.37 -0.44 31 32 33 A A A Frequencies -- 3064.0461 3102.6189 3108.4515 Red. masses -- 1.1027 1.1029 1.1017 Frc consts -- 6.0994 6.2555 6.2718 IR Inten -- 17.7352 62.4342 45.0953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.01 0.00 -0.09 -0.05 -0.08 0.00 2 6 -0.00 0.01 -0.08 -0.00 0.00 -0.03 0.00 -0.01 0.00 3 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 5 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 0.01 -0.11 0.11 0.00 -0.03 0.03 0.00 0.01 -0.01 8 1 -0.01 0.04 0.05 0.00 0.01 0.02 0.00 0.00 0.00 9 1 -0.03 0.32 0.50 -0.01 0.13 0.20 -0.00 0.03 0.05 10 1 0.07 -0.47 0.52 0.03 -0.16 0.18 -0.01 0.06 -0.07 11 1 0.00 0.00 0.01 0.05 0.05 -0.02 0.63 0.57 0.04 12 1 0.02 -0.12 -0.20 -0.06 0.35 0.58 -0.03 0.14 0.27 13 1 -0.03 0.17 -0.19 0.08 -0.42 0.47 -0.06 0.25 -0.31 ------------------- - 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 5 and mass 11.00931 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 Molecular mass: 56.07973 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 71.952994 487.425487 525.407761 X 0.999999 -0.001024 0.000333 Y 0.001029 0.999857 -0.016861 Z -0.000315 0.016861 0.999858 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.20376 0.17770 0.16485 Rotational constants (GHZ): 25.08223 3.70260 3.43493 Zero-point vibrational energy 298725.7 (Joules/Mol) 71.39717 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.02 223.51 341.62 360.72 583.46 (Kelvin) 768.23 1092.67 1118.59 1333.13 1363.28 1418.01 1515.93 1605.13 1634.44 1788.87 1806.85 1889.46 1930.46 2008.70 2072.64 2082.65 2184.78 2199.68 2210.36 3739.20 3839.65 4225.64 4336.45 4365.20 4370.77 4408.48 4463.98 4472.37 Zero-point correction= 0.113779 (Hartree/Particle) Thermal correction to Energy= 0.119996 Thermal correction to Enthalpy= 0.120940 Thermal correction to Gibbs Free Energy= 0.085108 Sum of electronic and zero-point Energies= -144.458163 Sum of electronic and thermal Energies= -144.451946 Sum of electronic and thermal Enthalpies= -144.451002 Sum of electronic and thermal Free Energies= -144.486834 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.298 20.665 75.415 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.994 Rotational 0.889 2.981 24.425 Vibrational 73.521 14.703 12.995 Vibration 1 0.598 1.968 4.128 Vibration 2 0.620 1.897 2.606 Vibration 3 0.656 1.783 1.822 Vibration 4 0.663 1.762 1.726 Vibration 5 0.771 1.458 0.943 Vibration 6 0.889 1.175 0.578 Q Log10(Q) Ln(Q) Total Bot 0.712885D-39 -39.146980 -90.139253 Total V=0 0.153996D+14 13.187510 30.365363 Vib (Bot) 0.888760D-51 -51.051215 -117.549768 Vib (Bot) 1 0.290826D+01 0.463633 1.067555 Vib (Bot) 2 0.130323D+01 0.115021 0.264845 Vib (Bot) 3 0.826770D+00 -0.082615 -0.190229 Vib (Bot) 4 0.778199D+00 -0.108909 -0.250773 Vib (Bot) 5 0.437737D+00 -0.358787 -0.826137 Vib (Bot) 6 0.298421D+00 -0.525170 -1.209248 Vib (V=0) 0.191988D+02 1.283274 2.954848 Vib (V=0) 1 0.345093D+01 0.537936 1.238643 Vib (V=0) 2 0.189585D+01 0.277805 0.639669 Vib (V=0) 3 0.146620D+01 0.166194 0.382676 Vib (V=0) 4 0.142498D+01 0.153810 0.354160 Vib (V=0) 5 0.116454D+01 0.066155 0.152326 Vib (V=0) 6 0.108228D+01 0.034341 0.079074 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.165068D+08 7.217663 16.619283 Rotational 0.485929D+05 4.686572 10.791232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000085 0.000000406 -0.000002500 2 6 -0.000002149 0.000000162 -0.000000115 3 6 0.000003286 0.000000066 0.000002022 4 5 -0.000001365 -0.000000116 -0.000005546 5 1 0.000000470 -0.000000496 0.000002695 6 1 -0.000000059 0.000000264 0.000002306 7 1 0.000000618 -0.000000185 0.000000963 8 1 -0.000001469 0.000000386 -0.000000528 9 1 0.000000097 -0.000000140 -0.000000644 10 1 -0.000000206 -0.000000224 -0.000000662 11 1 0.000000264 -0.000000440 0.000000703 12 1 0.000000233 0.000000218 0.000000315 13 1 0.000000367 0.000000100 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005546 RMS 0.000001421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003436 RMS 0.000000870 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 --- 0.00035 0.00217 0.00267 0.01720 0.03510 Eigenvalues --- 0.03657 0.03934 0.04046 0.04743 0.04747 Eigenvalues --- 0.06776 0.07379 0.08957 0.09323 0.09814 Eigenvalues --- 0.12479 0.12613 0.13584 0.15096 0.16246 Eigenvalues --- 0.21407 0.24292 0.24340 0.25839 0.28502 Eigenvalues --- 0.29903 0.30877 0.32504 0.32681 0.33382 Eigenvalues --- 0.33588 0.33702 0.34518 Angle between quadratic step and forces= 83.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015329 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89510 0.00000 0.00000 0.00000 0.00000 2.89511 R2 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 R3 2.07389 0.00000 0.00000 -0.00000 -0.00000 2.07389 R4 2.07364 -0.00000 0.00000 -0.00000 -0.00000 2.07364 R5 2.90520 0.00000 0.00000 0.00001 0.00001 2.90521 R6 2.07613 -0.00000 0.00000 -0.00000 -0.00000 2.07612 R7 2.07555 -0.00000 0.00000 -0.00000 -0.00000 2.07555 R8 2.94951 -0.00000 0.00000 0.00000 0.00000 2.94951 R9 2.08324 0.00000 0.00000 0.00001 0.00001 2.08326 R10 2.09812 -0.00000 0.00000 -0.00002 -0.00002 2.09810 R11 2.26699 0.00000 0.00000 0.00000 0.00000 2.26700 R12 2.26548 0.00000 0.00000 0.00001 0.00001 2.26548 A1 1.94761 -0.00000 0.00000 -0.00001 -0.00001 1.94760 A2 1.93949 -0.00000 0.00000 0.00000 0.00000 1.93949 A3 1.94000 -0.00000 0.00000 -0.00001 -0.00001 1.93999 A4 1.87979 0.00000 0.00000 0.00001 0.00001 1.87979 A5 1.87934 0.00000 0.00000 0.00000 0.00000 1.87934 A6 1.87442 0.00000 0.00000 0.00000 0.00000 1.87443 A7 1.98205 -0.00000 0.00000 -0.00000 -0.00000 1.98205 A8 1.90756 -0.00000 0.00000 0.00000 0.00000 1.90756 A9 1.91297 -0.00000 0.00000 -0.00001 -0.00001 1.91296 A10 1.90540 0.00000 0.00000 0.00001 0.00001 1.90540 A11 1.90551 0.00000 0.00000 -0.00000 -0.00000 1.90551 A12 1.84536 0.00000 0.00000 0.00000 0.00000 1.84537 A13 2.06722 0.00000 0.00000 0.00000 0.00000 2.06722 A14 1.93502 0.00000 0.00000 -0.00001 -0.00001 1.93501 A15 1.91309 -0.00000 0.00000 0.00001 0.00001 1.91310 A16 1.92398 -0.00000 0.00000 -0.00010 -0.00010 1.92388 A17 1.80709 0.00000 0.00000 0.00011 0.00011 1.80721 A18 1.79321 0.00000 0.00000 -0.00001 -0.00001 1.79320 A19 2.12848 0.00000 0.00000 0.00005 0.00005 2.12854 A20 2.09311 0.00000 0.00000 -0.00001 -0.00001 2.09310 A21 2.06075 -0.00000 0.00000 -0.00004 -0.00004 2.06071 D1 3.13522 -0.00000 0.00000 0.00001 0.00001 3.13523 D2 1.00314 -0.00000 0.00000 -0.00000 -0.00000 1.00314 D3 -1.01175 -0.00000 0.00000 0.00000 0.00000 -1.01175 D4 -1.04953 0.00000 0.00000 0.00001 0.00001 -1.04952 D5 3.10158 -0.00000 0.00000 0.00000 0.00000 3.10158 D6 1.08668 0.00000 0.00000 0.00001 0.00001 1.08669 D7 1.03701 0.00000 0.00000 0.00001 0.00001 1.03702 D8 -1.09507 -0.00000 0.00000 0.00000 0.00000 -1.09507 D9 -3.10996 0.00000 0.00000 0.00000 0.00000 -3.10996 D10 3.06210 0.00000 0.00000 0.00016 0.00016 3.06226 D11 -0.97197 -0.00000 0.00000 0.00001 0.00001 -0.97196 D12 0.99560 -0.00000 0.00000 0.00000 0.00000 0.99560 D13 -1.08781 0.00000 0.00000 0.00017 0.00017 -1.08764 D14 1.16130 -0.00000 0.00000 0.00002 0.00002 1.16132 D15 3.12888 -0.00000 0.00000 0.00000 0.00000 3.12888 D16 0.92176 0.00000 0.00000 0.00017 0.00017 0.92194 D17 -3.11231 0.00000 0.00000 0.00002 0.00002 -3.11228 D18 -1.14473 0.00000 0.00000 0.00001 0.00001 -1.14472 D19 -0.21420 0.00000 0.00000 0.00034 0.00034 -0.21386 D20 2.97258 0.00000 0.00000 0.00026 0.00026 2.97284 D21 -2.46842 0.00000 0.00000 0.00045 0.00045 -2.46797 D22 0.71835 -0.00000 0.00000 0.00036 0.00036 0.71872 D23 1.90705 -0.00000 0.00000 0.00044 0.00044 1.90749 D24 -1.18936 -0.00000 0.00000 0.00036 0.00036 -1.18900 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.850794D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5608 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,8) 1.1103 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1996 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1988 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.5898 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.1243 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.1539 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.7039 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.6782 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.3965 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5632 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.295 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.6049 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.1711 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.1775 -DE/DX = 0.0 ! ! A12 A(9,2,10) 105.7316 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.443 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.8682 -DE/DX = 0.0 ! ! A15 A(2,3,8) 109.6122 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.236 -DE/DX = 0.0 ! ! A17 A(4,3,8) 103.5387 -DE/DX = 0.0 ! ! A18 A(7,3,8) 102.7433 -DE/DX = 0.0 ! ! A19 A(3,4,5) 121.9531 -DE/DX = 0.0 ! ! A20 A(3,4,6) 119.9261 -DE/DX = 0.0 ! ! A21 A(5,4,6) 118.0721 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 179.6349 -DE/DX = 0.0 ! ! D2 D(11,1,2,9) 57.476 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) -57.9689 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -60.1338 -DE/DX = 0.0 ! ! D5 D(12,1,2,9) 177.7072 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 62.2624 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 59.4161 -DE/DX = 0.0 ! ! D8 D(13,1,2,9) -62.7429 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -178.1878 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 175.4454 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -55.6898 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 57.0439 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -62.327 -DE/DX = 0.0 ! ! D14 D(9,2,3,7) 66.5378 -DE/DX = 0.0 ! ! D15 D(9,2,3,8) 179.2715 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) 52.8132 -DE/DX = 0.0 ! ! D17 D(10,2,3,7) -178.322 -DE/DX = 0.0 ! ! D18 D(10,2,3,8) -65.5883 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -12.2727 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 170.3161 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) -141.4301 -DE/DX = 0.0 ! ! D22 D(7,3,4,6) 41.1587 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 109.2658 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) -68.1453 -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 0.248945D+00 0.632754D+00 0.211064D+01 x 0.327764D-02 0.833093D-02 0.277890D-01 y -0.541195D-02 -0.137558D-01 -0.458844D-01 z -0.248864D+00 -0.632550D+00 -0.210996D+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 0.449267D+02 0.665745D+01 0.740742D+01 aniso 0.145112D+02 0.215033D+01 0.239257D+01 xx 0.449668D+02 0.666339D+01 0.741402D+01 yx -0.207475D+01 -0.307446D+00 -0.342080D+00 yy 0.378020D+02 0.560168D+01 0.623271D+01 zx 0.389564D+01 0.577275D+00 0.642305D+00 zy 0.482642D+00 0.715201D-01 0.795769D-01 zz 0.520114D+02 0.770729D+01 0.857552D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00781574 -0.07442000 0.08342137 6 -0.00187581 -0.04851190 -2.81155893 6 2.63666190 0.33869750 -3.96411281 5 2.92343964 0.19702968 -6.89622819 1 1.26818576 -0.59628317 -8.22665787 1 4.87357372 0.81110379 -7.87207523 1 3.51523529 2.08230591 -3.23758408 1 3.93441710 -1.15705761 -3.27082714 1 -1.26772963 1.45215336 -3.48677528 1 -0.80380633 -1.82475981 -3.52554449 1 -1.91798093 -0.34166237 0.83942020 1 1.18172701 -1.60544987 0.81960890 1 0.72909084 1.70616718 0.84922098 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.248945D+00 0.632754D+00 0.211064D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.248945D+00 0.632754D+00 0.211064D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.449267D+02 0.665745D+01 0.740742D+01 aniso 0.145112D+02 0.215033D+01 0.239257D+01 xx 0.450700D+02 0.667868D+01 0.743104D+01 yx 0.215544D+01 0.319404D+00 0.355384D+00 yy 0.377871D+02 0.559947D+01 0.623025D+01 zx -0.394118D+01 -0.584023D+00 -0.649813D+00 zy 0.202301D+00 0.299778D-01 0.333549D-01 zz 0.519230D+02 0.769420D+01 0.856095D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C3H9B1\BESSELMAN\25-Jul-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C3H9B propylborane\\0,1\C,-0.0035487034,0.0384117816,-0.045041018 4\C,-0.0205776192,0.0580096096,1.48676115\C,1.3674959432,-0.1333854148 ,2.1193071392\B,1.498821075,-0.0246827077,3.6707828471\H,0.6137650703, 0.4102011613,4.3539296326\H,2.5238526815,-0.3381859906,4.2076634223\H, 1.8373064724,-1.0641366893,1.7611487267\H,2.0591224566,0.6500697096,1. 7443891171\H,-0.6951985926,-0.7282486924,1.8523991433\H,-0.4497441416, 1.0058903886,1.8384426452\H,-1.0089895129,0.1709551671,-0.4613520572\H ,0.6311207905,0.8400273504,-0.4438141374\H,0.3915722865,-0.9123656928, -0.4245355878\\Version=ES64L-G16RevC.01\State=1-A\HF=-144.5719416\RMSD =1.571e-09\RMSF=1.421e-06\ZeroPoint=0.1137786\Thermal=0.1199958\ETot=- 144.4519458\HTot=-144.4510017\GTot=-144.4868335\Dipole=0.0032776,-0.00 5412,-0.2488643\DipoleDeriv=0.0863535,0.0034521,-0.0626425,0.0051145,0 .1335579,0.0060408,-0.0115496,-0.0003552,0.0333161,0.1709287,0.006789, 0.0891231,0.0067007,0.1593447,-0.0249809,-0.0182966,-0.0010598,0.17763 55,-0.015678,0.0064238,0.0950919,0.0102881,-0.0051444,0.0418578,-0.056 7769,0.0082194,-0.5729593,0.5411949,-0.0616521,-0.0101439,-0.0563277,0 .4208546,0.0312118,0.0387013,0.0116122,0.8364326,-0.2154108,0.0446566, 0.1061022,0.0260294,-0.1556775,-0.0557704,0.0481928,-0.0265959,-0.2082 147,-0.2674925,0.0239547,-0.1235737,0.0389998,-0.1677559,0.0435276,-0. 0870003,0.0275717,-0.208345,-0.0216959,0.0669563,-0.0630282,0.0859067, -0.0672008,-0.0691058,0.0281893,-0.0923675,0.0385454,-0.0501173,-0.073 9275,-0.0531324,-0.1009854,-0.0237999,0.0298966,0.0536526,0.0732182,0. 0510405,-0.0750081,-0.0880592,0.0140393,-0.1058762,-0.062121,0.0588094 ,0.03387,0.0600959,-0.0411926,-0.0170507,0.0701822,0.0042342,0.0892609 ,-0.1119084,-0.0619141,0.0177568,-0.0665986,-0.0363948,-0.1384766,0.02 58992,-0.1132297,0.0268348,0.0608852,0.0148523,-0.0922164,0.0102929,-0 .0507178,-0.0237427,-0.103561,0.0691103,-0.0943752,-0.0658691,0.066805 3,0.028902,0.0361543,-0.0113348,0.0261956,0.0788859,0.0480494,0.068429 8,-0.1151655,-0.0812303,0.016575,-0.0401876,-0.007811\Polar=44.9667883 ,-2.074747,37.8020031,3.8956444,0.4826419,52.0113644\Quadrupole=0.2604 479,1.5389883,-1.7994362,0.5001166,-0.611301,-0.1878472\PG=C01 [X(C3H9 B1)]\NImag=0\\0.57958946,-0.00102438,0.57057585,0.00433431,-0.00152541 ,0.47668353,-0.08102674,-0.00004916,0.00454113,0.50869756,0.00015936,- 0.08268668,-0.00204799,0.01119454,0.59313848,0.00669695,-0.00181708,-0 .19422748,-0.04105875,0.00698491,0.48032537,-0.00212245,0.00046569,-0. 00580254,-0.16685474,0.01333943,-0.04525293,0.46654588,-0.00095460,0.0 0081823,0.00029224,0.01334115,-0.08297570,0.00209694,-0.02034980,0.475 64394,-0.03577868,0.00484111,-0.01734655,-0.02986902,0.00177363,-0.092 47717,-0.00106261,0.02766401,0.47096029,-0.00566966,0.00053316,-0.0009 7290,0.00090360,-0.00188380,-0.02679140,-0.06246548,0.00605799,-0.0181 7915,0.39778811,0.00128789,-0.00022172,0.00036153,-0.00141794,-0.00158 423,0.00456635,0.00536812,-0.05225229,-0.01690331,-0.09550271,0.183804 20,-0.00049315,-0.00042854,-0.00005615,-0.00697846,0.00260364,-0.01186 683,-0.02295252,-0.01776875,-0.20708105,0.01152020,0.03054054,0.408879 50,0.00057719,-0.00005635,0.00008546,-0.00024721,-0.00043092,0.0003525 1,0.00512053,0.00496673,-0.00141304,-0.14543863,0.04961890,0.07811962, 0.14635158,-0.00021098,0.00046597,0.00011758,0.00037048,-0.00111644,0. 00069194,0.00425745,0.01701494,-0.00110754,0.04983572,-0.06895887,-0.0 3819281,-0.06246114,0.04449340,-0.00028804,-0.00000165,0.00013283,0.00 198989,-0.00035310,0.00193851,0.01441134,-0.01090929,-0.00678753,0.076 98669,-0.03693359,-0.10071833,-0.08561686,0.04524214,0.10325068,-0.000 09822,-0.00014787,0.00015090,0.00095575,0.00077406,-0.00021741,0.00303 896,0.00246287,0.00020162,-0.18128368,0.04298737,-0.07120545,-0.008348 00,0.00730907,-0.00734152,0.18565590,0.00007354,-0.00016157,-0.0001682 3,-0.00017959,0.00251501,-0.00010915,0.00257051,0.00781774,-0.00131101 ,0.04250420,-0.05487063,0.02168457,0.00955520,0.01001913,0.00188714,-0 .05356571,0.03275447,-0.00194266,0.00032240,-0.00005940,0.00299201,-0. 00068460,-0.00441436,-0.02245934,0.00472965,-0.00505936,-0.06904446,0. 02187402,-0.07787068,0.00939003,-0.00451902,0.00759418,0.08032099,-0.0 2168396,0.07797429,0.00114512,0.00013017,0.00160141,-0.01309773,0.0274 1623,0.01005514,-0.08837834,0.08846129,0.02803756,-0.00120741,-0.00127 146,0.00386666,0.00094794,0.00127862,0.00025767,-0.00006580,-0.0008542 2,0.00024476,0.09865476,-0.00043621,0.00026444,-0.00023613,0.00178209, -0.00317071,-0.00085540,0.08868676,-0.21784199,-0.07138021,-0.00046784 ,-0.00259753,0.00217185,-0.00071501,-0.00027526,0.00033026,-0.00022313 ,0.00075438,-0.00041982,-0.09796352,0.24367810,-0.00010923,0.00133597, 0.00134645,-0.00558555,0.01193036,0.00266378,0.03256836,-0.08568327,-0 .07106720,0.01253753,-0.02369941,-0.00719616,0.00048513,0.00289775,-0. 00442691,-0.00035293,0.00207228,0.00124571,-0.03375299,0.07898757,0.07 311688,0.00164361,-0.00034315,0.00167642,-0.02184630,-0.02256590,0.010 64494,-0.12474807,-0.10019805,0.04558609,-0.00267425,-0.00121240,0.004 39225,0.00033589,0.00005504,0.00049036,-0.00012508,0.00004124,0.000670 15,0.00645231,0.00831914,-0.00437302,0.14501642,0.00028792,0.00026661, -0.00002728,0.00260969,0.00284797,-0.00126782,-0.09949349,-0.15136444, 0.05848295,-0.00099533,-0.00417303,0.00012108,-0.00024164,-0.00168913, 0.00041117,0.00057396,0.00115342,0.00032623,-0.01615730,-0.02335184,0. 01254169,0.11306146,0.17421988,-0.00044591,-0.00151268,0.00140659,-0.0 0933340,-0.00999751,0.00388594,0.06104020,0.07884010,-0.07570038,0.016 57212,0.01949298,-0.00603431,-0.00201154,-0.00497603,-0.00102281,-0.00 169936,-0.00246632,0.00121756,-0.00711166,-0.01027246,0.00492690,-0.05 548269,-0.06975243,0.07181253,0.00004047,0.00005199,0.00028844,-0.1419 7591,-0.11050612,0.05147851,-0.01908151,-0.02107253,0.00647923,-0.0005 5313,-0.00077210,0.00190057,0.00032465,-0.00008336,-0.00044672,0.00014 892,0.00026197,-0.00015590,0.00081025,0.00017257,0.00088468,-0.0056548 4,0.00078102,-0.00301839,0.15599245,0.00113518,0.00095088,-0.00051336, -0.11057843,-0.18445375,0.05944786,0.00388936,0.00405525,-0.00222471,- 0.00045053,0.00029819,0.00048105,0.00018984,0.00003647,-0.00027558,0.0 0005254,-0.00003406,-0.00024771,-0.00057698,0.00070180,-0.00031001,0.0 0157746,0.00138623,0.00016218,0.12165648,0.19640831,0.02102947,0.02632 328,-0.01369487,0.05122575,0.05933699,-0.07599595,-0.00924412,-0.01069 348,0.00396738,-0.00066793,-0.00079937,0.00103302,0.00040128,0.0002901 8,-0.00008982,0.00014563,-0.00001919,0.00004087,0.00078483,0.00028667, 0.00019913,-0.00332140,0.00036755,-0.00079748,-0.05286880,-0.06669572, 0.08627737,-0.00016366,0.00001775,0.00025355,-0.08602698,0.08259195,0. 03136739,-0.01382875,0.02745796,0.00734050,0.00028857,0.00078932,0.001 38283,0.00042151,-0.00039914,-0.00035655,0.00014574,-0.00030922,-0.000 08011,-0.00578256,0.00075252,-0.00269037,0.00093038,-0.00022649,0.0009 1983,0.00844648,-0.01793308,-0.00698415,0.09447730,-0.00066211,0.00085 516,0.00025664,0.08313179,-0.24305532,-0.06882565,0.00103279,-0.002730 86,0.00004684,0.00035820,-0.00014546,-0.00120927,-0.00039235,0.0002055 0,0.00049810,-0.00018195,0.00015746,0.00034285,0.00055227,0.00159713,0 .00051184,0.00044927,0.00074852,0.00002117,0.00907692,-0.02180464,-0.0 0738875,-0.09272661,0.26144153,0.01284963,-0.03104818,-0.01283877,0.03 162266,-0.06912758,-0.07375422,-0.00566802,0.01261625,0.00348314,-0.00 058219,0.00112347,0.00098220,0.00027070,-0.00038079,0.00001749,0.00021 534,-0.00008207,0.00001456,-0.00310288,0.00041045,-0.00076165,0.000587 24,-0.00049286,0.00019087,-0.00479851,0.00963814,0.00338867,-0.0311821 5,0.07639912,0.08353618,-0.27285644,0.02936371,-0.08886818,0.00272276, -0.00057043,0.00184549,0.00116981,-0.00001684,-0.00086845,0.00010508,0 .00012485,0.00054207,0.00001957,-0.00003071,-0.00014777,-0.00006673,-0 .00005217,-0.00008265,0.00012915,-0.00017524,0.00026001,0.00022678,0.0 0016487,0.00026596,0.00055972,0.00025565,-0.00054688,0.00035224,-0.000 36300,-0.00051774,0.29464840,0.02935423,-0.05406163,0.01181330,-0.0010 1238,-0.00122013,-0.00039365,0.00013481,0.00088143,0.00007001,0.000009 55,0.00043201,-0.00010324,-0.00001502,-0.00005460,0.00004262,-0.000035 63,-0.00012045,-0.00000349,-0.00037967,0.00024123,-0.00017392,0.000350 13,0.00009218,0.00005437,0.00030616,-0.00002323,0.00004545,-0.00039786 ,0.00014091,0.00013922,-0.03253026,0.05245142,-0.08820877,0.01173547,- 0.08419500,-0.03278996,0.00444289,-0.01061017,0.00180762,-0.00068693,- 0.00754002,-0.00186266,0.00048400,0.00037564,0.00020210,-0.00010726,-0 .00012826,-0.00009552,0.00005816,-0.00075605,0.00017144,0.00021103,0.0 0013647,0.00030172,-0.00025280,0.00019997,0.00035269,0.00051783,0.0013 2068,0.00020842,-0.00057535,0.00129788,0.09785408,-0.01289439,0.091573 74,-0.13712573,-0.11001617,0.05201317,-0.00110630,0.00002184,0.0003778 7,0.00097059,0.00096000,-0.00027368,0.00015185,0.00004112,-0.00004702, -0.00002370,0.00002108,0.00004284,0.00002485,-0.00002872,0.00007876,0. 00006420,0.00005670,0.00001154,0.00040042,-0.00025748,0.00029937,0.001 11544,0.00056839,-0.00006226,-0.00015341,0.00007679,0.00024508,-0.0168 5732,-0.02331147,0.01112618,0.14472765,-0.10996612,-0.19024075,0.06647 886,0.00096470,0.00112988,-0.00050820,0.00023376,0.00037737,-0.0004544 4,0.00021740,0.00007439,0.00007755,-0.00002097,-0.00006414,-0.00004445 ,0.00002575,-0.00001806,0.00005039,-0.00007313,-0.00017046,0.00009182, 0.00041706,0.00004742,0.00047212,0.00016384,0.00161934,-0.00052117,0.0 0033009,0.00083147,0.00048452,0.00305654,0.00386167,-0.00275619,0.1223 4764,0.20337791,0.05181068,0.06634696,-0.08007426,0.02062206,0.0267872 0,-0.01316813,0.00118547,-0.00016760,0.00239064,0.00027107,-0.00022682 ,-0.00016985,-0.00010230,-0.00001603,0.00009924,-0.00001313,0.00012637 ,0.00002803,-0.00013356,0.00006168,-0.00016076,-0.00105394,-0.00042876 ,0.00008703,-0.00023797,-0.00040665,-0.00719630,0.00001658,-0.00044356 ,0.00155493,-0.00635833,-0.01024611,0.00428729,-0.05834640,-0.07355401 ,0.08855594,-0.08393296,0.08107460,0.03069883,-0.00109775,0.00045976,0 .00050169,0.00063357,-0.00111615,-0.00020037,0.00005502,-0.00004095,-0 .00004758,-0.00004131,0.00005788,0.00001866,0.00001739,-0.00001704,0.0 0006842,0.00032811,0.00021117,0.00011685,0.00004274,-0.00010719,0.0000 0547,-0.00017299,0.00021414,0.00010857,0.00089315,-0.00035200,0.000060 85,-0.01015302,0.02752740,0.01093266,0.00781146,-0.01769656,-0.0076602 2,0.08561657,0.08095628,-0.24682481,-0.07480174,-0.00015694,0.00063162 ,-0.00001105,-0.00013539,0.00055637,0.00050267,-0.00021600,0.00019497, 0.00002233,0.00000273,-0.00007695,0.00010622,-0.00003132,0.00003317,-0 .00008694,-0.00056230,0.00017070,-0.00050268,0.00004869,-0.00018380,-0 .00006548,-0.00003684,0.00085919,-0.00053243,0.00005281,0.00175860,0.0 0032031,0.00077304,-0.00262084,-0.00017645,0.00952028,-0.02082604,-0.0 0783267,-0.09021505,0.26632782,0.03054541,-0.07457164,-0.07707693,0.01 262163,-0.03164883,-0.01229928,0.00142909,-0.00032987,0.00225780,0.000 21308,0.00011961,-0.00027699,-0.00016309,0.00005988,0.00014071,-0.0001 0917,0.00001141,0.00004465,-0.00091838,0.00070452,-0.00002265,-0.00011 810,-0.00002873,-0.00017240,0.00014218,0.00042670,0.00154732,-0.000195 76,0.00036603,-0.00711129,-0.00337761,0.01164982,0.00403783,-0.0054654 4,0.01018319,0.00376620,-0.03460384,0.08305792,0.08516501\\0.00000008, -0.00000041,0.00000250,0.00000215,-0.00000016,0.00000011,-0.00000329,- 0.00000007,-0.00000202,0.00000137,0.00000012,0.00000555,-0.00000047,0. 00000050,-0.00000270,0.00000006,-0.00000026,-0.00000231,-0.00000062,0. 00000019,-0.00000096,0.00000147,-0.00000039,0.00000053,-0.00000010,0.0 0000014,0.00000064,0.00000021,0.00000022,0.00000066,-0.00000026,0.0000 0044,-0.00000070,-0.00000023,-0.00000022,-0.00000031,-0.00000037,-0.00 000010,-0.00000099\\\@ The archive entry for this job was punched. IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 4 minutes 26.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 13:06:25 2020.