Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509744/Gau-9720.inp" -scrdir="/scratch/webmo-13362/509744/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9721. 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 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 B 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 7 B8 2 A7 3 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 1.09 B4 1.09 B5 1.09 B6 1.57 B7 1.12 B8 1.12 B9 1.09 B10 1.09 B11 1.09 B12 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 D1 -60. D2 180. D3 60. D4 -180. D5 -75.5137 D6 104.4863 D7 60. D8 180. D9 -60. D10 60. 9 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(2,7) 1.57 estimate D2E/DX2 ! ! R7 R(2,10) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.12 estimate D2E/DX2 ! ! R12 R(7,9) 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(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,10) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,9) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,9) 120.0 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(11,1,2,7) -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(12,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(12,1,2,10) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(13,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(13,1,2,10) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -180.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 60.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(10,2,3,5) -60.0 estimate D2E/DX2 ! ! D18 D(10,2,3,6) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 164.4863 estimate D2E/DX2 ! ! D20 D(1,2,7,9) -15.5137 estimate D2E/DX2 ! ! D21 D(3,2,7,8) -75.5137 estimate D2E/DX2 ! ! D22 D(3,2,7,9) 104.4863 estimate D2E/DX2 ! ! D23 D(10,2,7,8) 44.4863 estimate D2E/DX2 ! ! D24 D(10,2,7,9) -135.5137 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 1 0 1.965757 -0.889981 1.690000 5 1 0 1.451926 0.000000 3.143333 6 1 0 1.965757 0.889981 1.690000 7 5 0 -0.740105 1.281900 2.063333 8 1 0 -1.072997 1.339624 3.131159 9 1 0 -0.935186 2.138652 1.368841 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 H 2.740870 2.163046 1.090000 0.000000 5 H 3.462461 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 B 2.539363 1.570000 2.539363 3.489718 2.759469 8 H 3.570724 2.340449 3.054756 4.035109 2.858317 9 H 2.705944 2.340449 3.277295 4.206095 3.663463 10 H 2.163046 1.090000 2.163046 2.488748 2.488748 11 H 1.090000 2.163046 3.462461 3.737486 4.294772 12 H 1.090000 2.163046 2.740870 3.080996 3.737486 13 H 1.090000 2.163046 2.740870 2.514809 3.737486 6 7 8 9 10 6 H 0.000000 7 B 2.759469 0.000000 8 H 3.393102 1.120000 0.000000 9 H 3.174554 1.120000 1.939897 0.000000 10 H 3.059760 2.189490 2.606024 3.104165 0.000000 11 H 3.737486 2.759469 3.742742 2.753691 2.488748 12 H 2.514809 2.759469 3.864153 2.580554 3.059760 13 H 3.080996 3.489718 4.438540 3.777922 2.488748 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 1.319849 -0.508274 0.072888 2 6 0 -0.021225 0.079891 -0.403750 3 6 0 -1.180271 -0.767598 0.153003 4 1 0 -1.085410 -1.792747 -0.205004 5 1 0 -2.129472 -0.351299 -0.184358 6 1 0 -1.146295 -0.758592 1.242436 7 5 0 -0.157859 1.556484 0.111911 8 1 0 -0.926475 2.237110 -0.335723 9 1 0 0.513284 1.929222 0.927406 10 1 0 -0.055201 0.070886 -1.493183 11 1 0 2.140213 0.091573 -0.321178 12 1 0 1.353825 -0.499268 1.162321 13 1 0 1.414710 -1.533424 -0.285119 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2792135 7.9662140 4.7315914 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 118.5254028004 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= 5.37D-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) = -144.559399850 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0084 ********************************************************************** 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 -- -10.17887 -10.16609 -10.16317 -6.73397 -0.78006 Alpha occ. eigenvalues -- -0.67939 -0.58538 -0.49674 -0.44610 -0.41914 Alpha occ. eigenvalues -- -0.40479 -0.38609 -0.35418 -0.33476 -0.31397 Alpha occ. eigenvalues -- -0.28921 Alpha virt. eigenvalues -- -0.04174 0.09881 0.14402 0.15589 0.16304 Alpha virt. eigenvalues -- 0.17581 0.18449 0.19558 0.20076 0.21953 Alpha virt. eigenvalues -- 0.24357 0.25753 0.30064 0.42334 0.43935 Alpha virt. eigenvalues -- 0.48554 0.50444 0.52260 0.54883 0.61984 Alpha virt. eigenvalues -- 0.66088 0.70745 0.73700 0.77860 0.79388 Alpha virt. eigenvalues -- 0.85084 0.89802 0.89984 0.91970 0.93440 Alpha virt. eigenvalues -- 0.95718 0.96423 0.98858 1.00099 1.01595 Alpha virt. eigenvalues -- 1.10178 1.27076 1.30399 1.40711 1.48969 Alpha virt. eigenvalues -- 1.61323 1.63374 1.69332 1.78662 1.80833 Alpha virt. eigenvalues -- 1.88049 1.94823 2.01273 2.07217 2.13059 Alpha virt. eigenvalues -- 2.16283 2.24504 2.26399 2.42186 2.44370 Alpha virt. eigenvalues -- 2.47048 2.61883 2.70561 3.51630 4.17598 Alpha virt. eigenvalues -- 4.29415 4.53039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097366 0.379203 -0.056396 -0.004806 0.005992 -0.006143 2 C 0.379203 4.863971 0.372619 -0.034395 -0.034871 -0.038790 3 C -0.056396 0.372619 5.077856 0.377926 0.371481 0.378174 4 H -0.004806 -0.034395 0.377926 0.568220 -0.029710 -0.032868 5 H 0.005992 -0.034871 0.371481 -0.029710 0.572633 -0.029972 6 H -0.006143 -0.038790 0.378174 -0.032868 -0.029972 0.578972 7 B -0.038146 0.447051 -0.021938 0.005731 -0.004415 -0.007500 8 H 0.004058 -0.031363 -0.000792 -0.000078 0.002242 -0.000213 9 H -0.010299 -0.032854 0.000892 -0.000105 -0.000131 0.000889 10 H -0.048350 0.369668 -0.032777 -0.006860 -0.003031 0.006071 11 H 0.374136 -0.032944 0.005360 -0.000047 -0.000213 0.000038 12 H 0.376292 -0.036340 -0.004901 -0.000800 -0.000006 0.006356 13 H 0.364628 -0.035414 -0.005892 0.006605 -0.000142 -0.000487 7 8 9 10 11 12 1 C -0.038146 0.004058 -0.010299 -0.048350 0.374136 0.376292 2 C 0.447051 -0.031363 -0.032854 0.369668 -0.032944 -0.036340 3 C -0.021938 -0.000792 0.000892 -0.032777 0.005360 -0.004901 4 H 0.005731 -0.000078 -0.000105 -0.006860 -0.000047 -0.000800 5 H -0.004415 0.002242 -0.000131 -0.003031 -0.000213 -0.000006 6 H -0.007500 -0.000213 0.000889 0.006071 0.000038 0.006356 7 B 3.743004 0.399446 0.413830 -0.036184 -0.004959 -0.007856 8 H 0.399446 0.685819 -0.036923 -0.003600 0.000020 -0.000011 9 H 0.413830 -0.036923 0.669958 0.003716 0.000890 0.004050 10 H -0.036184 -0.003600 0.003716 0.622296 -0.001747 0.005850 11 H -0.004959 0.000020 0.000890 -0.001747 0.582375 -0.028465 12 H -0.007856 -0.000011 0.004050 0.005850 -0.028465 0.578057 13 H 0.006462 -0.000183 0.000375 -0.003936 -0.031145 -0.032254 13 1 C 0.364628 2 C -0.035414 3 C -0.005892 4 H 0.006605 5 H -0.000142 6 H -0.000487 7 B 0.006462 8 H -0.000183 9 H 0.000375 10 H -0.003936 11 H -0.031145 12 H -0.032254 13 H 0.601871 Mulliken charges: 1 1 C -0.437534 2 C -0.155541 3 C -0.461611 4 H 0.151187 5 H 0.150143 6 H 0.145473 7 B 0.105473 8 H -0.018424 9 H -0.014288 10 H 0.128883 11 H 0.136701 12 H 0.140026 13 H 0.129512 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031295 2 C -0.026657 3 C -0.014808 7 B 0.072761 Electronic spatial extent (au): = 332.9597 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1090 Y= -0.4072 Z= -0.1833 Tot= 0.4597 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2395 YY= -29.4363 ZZ= -27.2138 XY= 0.7612 XZ= -0.7855 YZ= -0.3948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0570 YY= -1.1397 ZZ= 1.0827 XY= 0.7612 XZ= -0.7855 YZ= -0.3948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5458 YYY= -12.0855 ZZZ= -0.3450 XYY= 1.9308 XXY= -0.7582 XXZ= -0.8675 XZZ= -0.0853 YZZ= -2.2007 YYZ= -2.4028 XYZ= -1.4732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -208.2189 YYYY= -223.3727 ZZZZ= -62.5962 XXXY= 2.6893 XXXZ= -0.7314 YYYX= 6.1815 YYYZ= -2.9192 ZZZX= -0.7525 ZZZY= -1.9703 XXYY= -72.0383 XXZZ= -45.4187 YYZZ= -47.1390 XXYZ= -0.0004 YYXZ= -2.4336 ZZXY= 0.2321 N-N= 1.185254028004D+02 E-N=-5.702223117408D+02 KE= 1.433541125769D+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 -0.000996770 -0.007678904 0.010987245 2 6 -0.002980210 0.014536325 -0.014266058 3 6 -0.011063075 -0.000445075 0.004937134 4 1 0.005034450 -0.001900885 -0.000388903 5 1 0.006059250 -0.000189210 0.004066774 6 1 0.005972027 0.001656056 0.000322416 7 5 0.018823641 -0.038716978 -0.008172641 8 1 -0.013411706 0.004096560 0.043127471 9 1 -0.007030773 0.035722387 -0.026273255 10 1 -0.000913439 -0.006337893 0.004173218 11 1 -0.001692039 0.000093240 -0.006498693 12 1 0.000764617 0.002029177 -0.004619448 13 1 0.001434026 -0.002864801 -0.007395262 ------------------------------------------------------------------- Cartesian Forces: Max 0.043127471 RMS 0.013453953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045316228 RMS 0.009277188 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 0.00369 0.00369 0.04289 Eigenvalues --- 0.04639 0.05494 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.17446 0.26018 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=-1.71571637D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05628306 RMS(Int)= 0.00121001 Iteration 2 RMS(Cart)= 0.00169210 RMS(Int)= 0.00044946 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00044945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00753 0.00000 0.02489 0.02489 2.93507 R2 2.05980 0.00376 0.00000 0.01030 0.01030 2.07010 R3 2.05980 0.00356 0.00000 0.00974 0.00974 2.06954 R4 2.05980 0.00548 0.00000 0.01500 0.01500 2.07480 R5 2.91018 0.00864 0.00000 0.02857 0.02857 2.93875 R6 2.96687 0.00456 0.00000 0.01643 0.01643 2.98330 R7 2.05980 0.00700 0.00000 0.01915 0.01915 2.07896 R8 2.05980 0.00406 0.00000 0.01110 0.01110 2.07090 R9 2.05980 0.00407 0.00000 0.01113 0.01113 2.07093 R10 2.05980 0.00406 0.00000 0.01111 0.01111 2.07092 R11 2.11649 0.04532 0.00000 0.13617 0.13617 2.25266 R12 2.11649 0.04484 0.00000 0.13474 0.13474 2.25124 A1 1.91063 0.00605 0.00000 0.03418 0.03365 1.94429 A2 1.91063 0.00270 0.00000 0.01379 0.01355 1.92419 A3 1.91063 0.00681 0.00000 0.03988 0.03928 1.94992 A4 1.91063 -0.00484 0.00000 -0.03025 -0.03041 1.88023 A5 1.91063 -0.00596 0.00000 -0.03075 -0.03157 1.87906 A6 1.91063 -0.00476 0.00000 -0.02685 -0.02715 1.88349 A7 1.91063 0.00204 0.00000 0.02290 0.02259 1.93322 A8 1.91063 0.00718 0.00000 0.06150 0.06144 1.97207 A9 1.91063 -0.00259 0.00000 -0.01509 -0.01471 1.89592 A10 1.91063 -0.00514 0.00000 -0.01775 -0.01958 1.89106 A11 1.91063 -0.00087 0.00000 -0.03693 -0.03725 1.87338 A12 1.91063 -0.00061 0.00000 -0.01462 -0.01529 1.89535 A13 1.91063 0.00249 0.00000 0.01177 0.01157 1.92220 A14 1.91063 0.00746 0.00000 0.04515 0.04453 1.95516 A15 1.91063 0.00465 0.00000 0.02547 0.02502 1.93566 A16 1.91063 -0.00473 0.00000 -0.02518 -0.02556 1.88508 A17 1.91063 -0.00455 0.00000 -0.03179 -0.03181 1.87883 A18 1.91063 -0.00532 0.00000 -0.02542 -0.02622 1.88441 A19 2.09440 0.00119 0.00000 0.00674 0.00604 2.10044 A20 2.09440 0.00100 0.00000 0.00562 0.00492 2.09932 A21 2.09440 -0.00219 0.00000 -0.01236 -0.01306 2.08134 D1 3.14159 0.00012 0.00000 -0.01910 -0.01946 3.12213 D2 -1.04720 -0.00054 0.00000 0.01084 0.01156 -1.03563 D3 1.04720 0.00152 0.00000 0.02135 0.02149 1.06869 D4 -1.04720 -0.00045 0.00000 -0.02677 -0.02734 -1.07453 D5 1.04720 -0.00111 0.00000 0.00317 0.00369 1.05088 D6 3.14159 0.00095 0.00000 0.01368 0.01362 -3.12798 D7 1.04720 -0.00045 0.00000 -0.02679 -0.02745 1.01975 D8 3.14159 -0.00111 0.00000 0.00315 0.00357 -3.13802 D9 -1.04720 0.00095 0.00000 0.01366 0.01350 -1.03370 D10 -1.04720 0.00370 0.00000 0.04607 0.04602 -1.00117 D11 3.14159 0.00340 0.00000 0.04206 0.04202 -3.09957 D12 1.04720 0.00250 0.00000 0.02994 0.02959 1.07679 D13 3.14159 -0.00319 0.00000 -0.03239 -0.03187 3.10973 D14 1.04720 -0.00349 0.00000 -0.03641 -0.03587 1.01133 D15 -1.04720 -0.00439 0.00000 -0.04853 -0.04830 -1.09549 D16 1.04720 0.00124 0.00000 0.01900 0.01880 1.06600 D17 -1.04720 0.00094 0.00000 0.01498 0.01480 -1.03239 D18 3.14159 0.00004 0.00000 0.00287 0.00237 -3.13922 D19 2.87083 -0.00051 0.00000 0.00692 0.00700 2.87782 D20 -0.27077 -0.00197 0.00000 -0.06313 -0.06302 -0.33378 D21 -1.31796 0.00323 0.00000 0.06175 0.06158 -1.25639 D22 1.82363 0.00177 0.00000 -0.00829 -0.00844 1.81519 D23 0.77643 -0.00136 0.00000 -0.00331 -0.00326 0.77318 D24 -2.36516 -0.00282 0.00000 -0.07335 -0.07327 -2.43843 Item Value Threshold Converged? Maximum Force 0.045316 0.000450 NO RMS Force 0.009277 0.000300 NO Maximum Displacement 0.203344 0.001800 NO RMS Displacement 0.056475 0.001200 NO Predicted change in Energy=-9.283026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005781 -0.030225 -0.036565 2 6 0 -0.009959 0.018629 1.515834 3 6 0 1.442424 0.010458 2.071631 4 1 0 1.977540 -0.877181 1.715697 5 1 0 1.463082 0.001814 3.167294 6 1 0 1.996816 0.891867 1.729983 7 5 0 -0.755036 1.286093 2.090873 8 1 0 -1.073761 1.328083 3.238763 9 1 0 -0.940746 2.238627 1.399937 10 1 0 -0.510969 -0.884644 1.894497 11 1 0 -1.024629 -0.044737 -0.438745 12 1 0 0.500326 0.852215 -0.442173 13 1 0 0.513938 -0.920806 -0.413693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553173 0.000000 3 C 2.558016 1.555119 0.000000 4 H 2.778727 2.189195 1.095875 0.000000 5 H 3.524670 2.213019 1.095891 1.773255 0.000000 6 H 2.825127 2.198988 1.095881 1.769211 1.772831 7 B 2.611526 1.578694 2.540954 3.505351 2.779947 8 H 3.703155 2.411396 3.070753 4.061202 2.863507 9 H 2.843482 2.410018 3.330978 4.280697 3.728978 10 H 2.171232 1.100136 2.155998 2.494935 2.510517 11 H 1.095449 2.203167 3.520140 3.787823 4.381140 12 H 1.095154 2.188388 2.813417 3.135184 3.831231 13 H 1.097938 2.209090 2.811793 2.584248 3.817796 6 7 8 9 10 6 H 0.000000 7 B 2.803274 0.000000 8 H 3.448934 1.192057 0.000000 9 H 3.248379 1.191303 2.056226 0.000000 10 H 3.077668 2.193224 2.649518 3.191257 0.000000 11 H 3.835327 2.871020 3.925699 2.932838 2.532451 12 H 2.638051 2.860158 4.031562 2.718859 3.082113 13 H 3.174911 3.571212 4.573700 3.922675 2.525764 11 12 13 11 H 0.000000 12 H 1.769186 0.000000 13 H 1.770682 1.773302 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 1.441100 -0.186712 0.066649 2 6 0 -0.020520 0.082401 -0.384563 3 6 0 -0.974419 -1.024700 0.147225 4 1 0 -0.639649 -2.009180 -0.198709 5 1 0 -2.005226 -0.877980 -0.194662 6 1 0 -0.980885 -1.042078 1.242949 7 5 0 -0.566796 1.482856 0.097705 8 1 0 -1.554132 1.943278 -0.386217 9 1 0 -0.037491 2.056597 0.997627 10 1 0 -0.060724 0.049683 -1.483477 11 1 0 2.125454 0.576809 -0.318972 12 1 0 1.508806 -0.173854 1.159632 13 1 0 1.800864 -1.163487 -0.282564 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2030010 7.5819007 4.5606376 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 116.8184134800 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= 5.87D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.992291 0.000688 0.002477 -0.123899 Ang= 14.24 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) = -144.568288685 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.001193193 -0.001874383 0.007462798 2 6 -0.003782648 0.004008793 -0.008282166 3 6 -0.003694464 0.000700981 0.000707834 4 1 0.000607495 -0.000239661 -0.000341328 5 1 0.000151801 -0.000064719 -0.000033828 6 1 0.001196696 0.000208469 -0.000005186 7 5 0.007168582 -0.006564264 -0.001104351 8 1 -0.001836199 0.000380783 0.002822036 9 1 -0.001767180 0.003699084 -0.001123877 10 1 0.000759697 -0.001121621 0.001368302 11 1 -0.000325372 0.000212616 -0.000273626 12 1 0.000183691 0.000625676 -0.001184205 13 1 0.000144710 0.000028246 -0.000012405 ------------------------------------------------------------------- Cartesian Forces: Max 0.008282166 RMS 0.002807144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005955249 RMS 0.001426278 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= -8.89D-03 DEPred=-9.28D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6440D-01 Trust test= 9.58D-01 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00392 0.03946 Eigenvalues --- 0.04647 0.05328 0.05342 0.05488 0.05539 Eigenvalues --- 0.05615 0.15366 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16210 0.16423 Eigenvalues --- 0.18010 0.25907 0.27652 0.28563 0.31541 Eigenvalues --- 0.32746 0.34727 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34913 RFO step: Lambda=-8.57943978D-04 EMin= 2.36822975D-03 Quartic linear search produced a step of 0.10125. Iteration 1 RMS(Cart)= 0.02669758 RMS(Int)= 0.00189886 Iteration 2 RMS(Cart)= 0.00168343 RMS(Int)= 0.00117514 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00117513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93507 -0.00596 0.00252 -0.02370 -0.02118 2.91389 R2 2.07010 0.00040 0.00104 0.00093 0.00198 2.07208 R3 2.06954 0.00103 0.00099 0.00293 0.00392 2.07346 R4 2.07480 0.00005 0.00152 -0.00032 0.00120 2.07600 R5 2.93875 -0.00151 0.00289 -0.00670 -0.00381 2.93494 R6 2.98330 -0.00346 0.00166 -0.01511 -0.01344 2.96986 R7 2.07896 0.00105 0.00194 0.00269 0.00463 2.08358 R8 2.07090 0.00060 0.00112 0.00154 0.00267 2.07357 R9 2.07093 -0.00003 0.00113 -0.00045 0.00068 2.07161 R10 2.07092 0.00077 0.00113 0.00209 0.00322 2.07413 R11 2.25266 0.00322 0.01379 0.00692 0.02070 2.27336 R12 2.25124 0.00389 0.01364 0.00927 0.02292 2.27415 A1 1.94429 -0.00003 0.00341 -0.00159 0.00177 1.94605 A2 1.92419 0.00121 0.00137 0.00832 0.00965 1.93384 A3 1.94992 -0.00022 0.00398 -0.00251 0.00140 1.95132 A4 1.88023 -0.00064 -0.00308 -0.00364 -0.00674 1.87348 A5 1.87906 0.00006 -0.00320 0.00061 -0.00266 1.87640 A6 1.88349 -0.00045 -0.00275 -0.00144 -0.00423 1.87926 A7 1.93322 0.00003 0.00229 0.00045 0.00281 1.93604 A8 1.97207 0.00278 0.00622 0.02436 0.03056 2.00263 A9 1.89592 -0.00043 -0.00149 0.00413 0.00256 1.89848 A10 1.89106 -0.00232 -0.00198 -0.01449 -0.01684 1.87422 A11 1.87338 -0.00011 -0.00377 -0.01746 -0.02135 1.85203 A12 1.89535 -0.00007 -0.00155 0.00092 -0.00116 1.89418 A13 1.92220 0.00008 0.00117 -0.00082 0.00034 1.92254 A14 1.95516 -0.00000 0.00451 -0.00062 0.00381 1.95897 A15 1.93566 0.00121 0.00253 0.00798 0.01045 1.94611 A16 1.88508 -0.00011 -0.00259 -0.00078 -0.00340 1.88168 A17 1.87883 -0.00076 -0.00322 -0.00554 -0.00876 1.87006 A18 1.88441 -0.00048 -0.00265 -0.00064 -0.00342 1.88100 A19 2.10044 -0.00023 0.00061 0.00202 -0.00245 2.09799 A20 2.09932 0.00202 0.00050 0.01741 0.01283 2.11215 A21 2.08134 -0.00173 -0.00132 -0.00771 -0.01415 2.06719 D1 3.12213 0.00017 -0.00197 -0.01302 -0.01510 3.10704 D2 -1.03563 -0.00085 0.00117 -0.01421 -0.01295 -1.04858 D3 1.06869 0.00055 0.00218 0.00545 0.00768 1.07637 D4 -1.07453 0.00015 -0.00277 -0.01312 -0.01601 -1.09055 D5 1.05088 -0.00087 0.00037 -0.01431 -0.01386 1.03702 D6 -3.12798 0.00054 0.00138 0.00535 0.00676 -3.12122 D7 1.01975 0.00026 -0.00278 -0.01098 -0.01389 1.00586 D8 -3.13802 -0.00076 0.00036 -0.01217 -0.01174 3.13343 D9 -1.03370 0.00064 0.00137 0.00749 0.00889 -1.02481 D10 -1.00117 0.00087 0.00466 0.02052 0.02514 -0.97603 D11 -3.09957 0.00097 0.00426 0.02247 0.02670 -3.07287 D12 1.07679 0.00074 0.00300 0.01814 0.02106 1.09785 D13 3.10973 -0.00104 -0.00323 -0.00047 -0.00352 3.10620 D14 1.01133 -0.00095 -0.00363 0.00148 -0.00197 1.00937 D15 -1.09549 -0.00118 -0.00489 -0.00285 -0.00760 -1.10310 D16 1.06600 0.00030 0.00190 0.01528 0.01708 1.08308 D17 -1.03239 0.00039 0.00150 0.01723 0.01864 -1.01376 D18 -3.13922 0.00017 0.00024 0.01291 0.01300 -3.12622 D19 2.87782 -0.00024 0.00071 -0.12315 -0.12218 2.75565 D20 -0.33378 0.00066 -0.00638 0.07225 0.06580 -0.26799 D21 -1.25639 -0.00001 0.00623 -0.11665 -0.11032 -1.36671 D22 1.81519 0.00088 -0.00085 0.07875 0.07765 1.89284 D23 0.77318 -0.00143 -0.00033 -0.14463 -0.14481 0.62836 D24 -2.43843 -0.00054 -0.00742 0.05077 0.04316 -2.39527 Item Value Threshold Converged? Maximum Force 0.005955 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.103957 0.001800 NO RMS Displacement 0.026320 0.001200 NO Predicted change in Energy=-5.407996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003430 -0.034215 -0.033457 2 6 0 -0.005220 0.038875 1.506771 3 6 0 1.443804 0.011757 2.065094 4 1 0 1.971660 -0.879669 1.703476 5 1 0 1.465937 -0.006907 3.160961 6 1 0 2.019269 0.885470 1.733200 7 5 0 -0.714997 1.307378 2.104254 8 1 0 -1.128773 1.293683 3.233786 9 1 0 -0.963770 2.261458 1.414265 10 1 0 -0.503176 -0.861022 1.904163 11 1 0 -1.023154 -0.050905 -0.436183 12 1 0 0.504160 0.837908 -0.464340 13 1 0 0.510934 -0.933616 -0.398656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541963 0.000000 3 C 2.549611 1.553104 0.000000 4 H 2.762735 2.188714 1.097287 0.000000 5 H 3.516261 2.214214 1.096249 1.772492 0.000000 6 H 2.838698 2.206026 1.097583 1.766031 1.772291 7 B 2.622214 1.571581 2.518053 3.487394 2.756891 8 H 3.701971 2.412362 3.102794 4.083869 2.903336 9 H 2.878935 2.422240 3.358742 4.308952 3.754984 10 H 2.165116 1.102586 2.139713 2.483029 2.487259 11 H 1.096496 2.195295 3.513715 3.772783 4.374580 12 H 1.097226 2.187053 2.821966 3.130982 3.844676 13 H 1.098573 2.200638 2.798935 2.560388 3.800222 6 7 8 9 10 6 H 0.000000 7 B 2.791397 0.000000 8 H 3.511206 1.203013 0.000000 9 H 3.300543 1.203429 2.067479 0.000000 10 H 3.072815 2.187890 2.608069 3.194061 0.000000 11 H 3.852188 2.897190 3.909954 2.962213 2.530590 12 H 2.669644 2.881739 4.068210 2.776773 3.083974 13 H 3.182602 3.576243 4.565537 3.958526 2.517273 11 12 13 11 H 0.000000 12 H 1.767334 0.000000 13 H 1.770314 1.772755 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 1.448569 -0.111034 0.061956 2 6 0 -0.017894 0.088368 -0.370910 3 6 0 -0.911052 -1.073332 0.143729 4 1 0 -0.515038 -2.036445 -0.202137 5 1 0 -1.945307 -0.989546 -0.209907 6 1 0 -0.933755 -1.107875 1.240533 7 5 0 -0.670178 1.433011 0.115224 8 1 0 -1.625039 1.885204 -0.460104 9 1 0 -0.160589 2.090622 0.984769 10 1 0 -0.071237 0.050903 -1.471567 11 1 0 2.094032 0.685924 -0.326037 12 1 0 1.536945 -0.100194 1.155563 13 1 0 1.853139 -1.067665 -0.295878 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2675676 7.5704395 4.5684493 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 116.9381469799 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= 5.77D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999604 -0.000692 0.000669 -0.028126 Ang= -3.23 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) = -144.567937858 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 0.000293344 0.000353870 0.001727929 2 6 0.001451185 0.001124380 -0.001215684 3 6 0.001321215 0.000049792 0.000186339 4 1 0.000174033 0.000069230 0.000113060 5 1 -0.000206377 -0.000050606 -0.000160085 6 1 0.000104575 -0.000114284 -0.000009720 7 5 -0.011623961 -0.005565891 -0.003951485 8 1 0.004584178 0.002096519 -0.000272554 9 1 0.004063705 0.000998120 0.002800409 10 1 -0.000167945 0.000876917 0.000383752 11 1 0.000085241 0.000114439 0.000104135 12 1 -0.000071547 -0.000130698 -0.000198621 13 1 -0.000007645 0.000178211 0.000492525 ------------------------------------------------------------------- Cartesian Forces: Max 0.011623961 RMS 0.002500404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003259377 RMS 0.001156779 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= 3.51D-04 DEPred=-5.41D-04 R=-6.49D-01 Trust test=-6.49D-01 RLast= 2.62D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00350 0.02113 0.03646 Eigenvalues --- 0.04480 0.05129 0.05296 0.05326 0.05425 Eigenvalues --- 0.05506 0.11406 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16271 0.16336 Eigenvalues --- 0.18273 0.23513 0.26813 0.28816 0.31544 Eigenvalues --- 0.32988 0.34701 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34818 0.34907 RFO step: Lambda=-1.25890322D-03 EMin= 2.34382127D-03 Quartic linear search produced a step of -0.62972. Iteration 1 RMS(Cart)= 0.04723453 RMS(Int)= 0.00316118 Iteration 2 RMS(Cart)= 0.00314319 RMS(Int)= 0.00111572 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00111569 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91389 -0.00215 0.01334 -0.04944 -0.03610 2.87779 R2 2.07208 -0.00012 -0.00125 0.00290 0.00166 2.07374 R3 2.07346 -0.00006 -0.00247 0.00706 0.00459 2.07805 R4 2.07600 -0.00031 -0.00076 0.00059 -0.00017 2.07583 R5 2.93494 0.00135 0.00240 -0.00913 -0.00673 2.92821 R6 2.96986 -0.00119 0.00846 -0.03136 -0.02289 2.94696 R7 2.08358 -0.00050 -0.00292 0.00707 0.00416 2.08774 R8 2.07357 -0.00001 -0.00168 0.00437 0.00269 2.07626 R9 2.07161 -0.00016 -0.00043 0.00007 -0.00036 2.07125 R10 2.07413 -0.00003 -0.00203 0.00549 0.00346 2.07759 R11 2.27336 -0.00186 -0.01304 0.02651 0.01347 2.28683 R12 2.27415 -0.00165 -0.01443 0.03149 0.01706 2.29121 A1 1.94605 -0.00005 -0.00111 -0.00002 -0.00114 1.94491 A2 1.93384 0.00046 -0.00608 0.01976 0.01369 1.94753 A3 1.95132 -0.00065 -0.00088 -0.00307 -0.00395 1.94737 A4 1.87348 -0.00014 0.00425 -0.01055 -0.00630 1.86718 A5 1.87640 0.00032 0.00168 -0.00150 0.00017 1.87657 A6 1.87926 0.00007 0.00266 -0.00571 -0.00304 1.87622 A7 1.93604 -0.00049 -0.00177 0.00189 0.00027 1.93631 A8 2.00263 0.00036 -0.01924 0.05605 0.03675 2.03937 A9 1.89848 0.00033 -0.00161 0.00843 0.00666 1.90514 A10 1.87422 0.00017 0.01060 -0.03311 -0.02255 1.85167 A11 1.85203 0.00016 0.01345 -0.03790 -0.02454 1.82750 A12 1.89418 -0.00055 0.00073 -0.00293 -0.00267 1.89151 A13 1.92254 0.00033 -0.00021 0.00035 0.00013 1.92267 A14 1.95897 -0.00038 -0.00240 0.00195 -0.00045 1.95852 A15 1.94611 0.00019 -0.00658 0.01946 0.01287 1.95898 A16 1.88168 -0.00002 0.00214 -0.00444 -0.00230 1.87937 A17 1.87006 -0.00021 0.00552 -0.01473 -0.00921 1.86085 A18 1.88100 0.00009 0.00215 -0.00417 -0.00202 1.87898 A19 2.09799 0.00022 0.00154 0.00084 -0.00245 2.09553 A20 2.11215 0.00138 -0.00808 0.03532 0.02241 2.13456 A21 2.06719 -0.00098 0.00891 -0.02405 -0.02001 2.04718 D1 3.10704 -0.00005 0.00951 -0.02287 -0.01339 3.09364 D2 -1.04858 0.00006 0.00815 -0.02395 -0.01584 -1.06441 D3 1.07637 -0.00016 -0.00484 0.01699 0.01223 1.08860 D4 -1.09055 0.00005 0.01008 -0.02299 -0.01294 -1.10348 D5 1.03702 0.00016 0.00873 -0.02407 -0.01538 1.02164 D6 -3.12122 -0.00005 -0.00426 0.01687 0.01269 -3.10853 D7 1.00586 0.00002 0.00875 -0.01881 -0.01010 0.99576 D8 3.13343 0.00013 0.00739 -0.01989 -0.01254 3.12088 D9 -1.02481 -0.00009 -0.00560 0.02105 0.01552 -1.00929 D10 -0.97603 -0.00004 -0.01583 0.03509 0.01925 -0.95679 D11 -3.07287 0.00001 -0.01681 0.03920 0.02237 -3.05050 D12 1.09785 0.00003 -0.01326 0.02930 0.01602 1.11388 D13 3.10620 -0.00029 0.00222 -0.01362 -0.01133 3.09487 D14 1.00937 -0.00024 0.00124 -0.00952 -0.00821 1.00116 D15 -1.10310 -0.00022 0.00479 -0.01941 -0.01455 -1.11765 D16 1.08308 0.00018 -0.01076 0.02393 0.01312 1.09620 D17 -1.01376 0.00024 -0.01174 0.02804 0.01624 -0.99752 D18 -3.12622 0.00025 -0.00819 0.01814 0.00989 -3.11633 D19 2.75565 0.00326 0.07694 0.02538 0.10223 2.85787 D20 -0.26799 -0.00288 -0.04143 -0.09436 -0.13557 -0.40356 D21 -1.36671 0.00300 0.06947 0.04095 0.11018 -1.25653 D22 1.89284 -0.00313 -0.04890 -0.07880 -0.12762 1.76523 D23 0.62836 0.00300 0.09119 -0.02152 0.06952 0.69788 D24 -2.39527 -0.00314 -0.02718 -0.14127 -0.16828 -2.56355 Item Value Threshold Converged? Maximum Force 0.003259 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.148406 0.001800 NO RMS Displacement 0.047733 0.001200 NO Predicted change in Energy=-8.573686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000603 -0.052593 -0.041850 2 6 0 -0.027852 0.038816 1.478022 3 6 0 1.408610 0.032853 2.059074 4 1 0 1.958079 -0.848843 1.701495 5 1 0 1.412301 0.005587 3.154787 6 1 0 1.988029 0.912977 1.745436 7 5 0 -0.739052 1.281384 2.096208 8 1 0 -1.057089 1.279345 3.263808 9 1 0 -0.885237 2.316452 1.481946 10 1 0 -0.499881 -0.872222 1.887595 11 1 0 -1.014534 -0.097875 -0.459130 12 1 0 0.492776 0.821567 -0.490920 13 1 0 0.537699 -0.947256 -0.383137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522862 0.000000 3 C 2.531217 1.549541 0.000000 4 H 2.740384 2.186733 1.098712 0.000000 5 H 3.495450 2.210585 1.096059 1.772000 0.000000 6 H 2.842775 2.213468 1.099415 1.762623 1.772312 7 B 2.626042 1.559467 2.484484 3.459507 2.715984 8 H 3.717203 2.405676 3.014100 4.007649 2.780689 9 H 2.952441 2.433670 3.287801 4.260486 3.662946 10 H 2.154955 1.104786 2.119175 2.465106 2.456168 11 H 1.097374 2.178252 3.497151 3.750824 4.354380 12 H 1.099655 2.181853 2.821930 3.121549 3.847406 13 H 1.098484 2.180848 2.771912 2.524452 3.766928 6 7 8 9 10 6 H 0.000000 7 B 2.774119 0.000000 8 H 3.422341 1.210141 0.000000 9 H 3.208555 1.212458 2.068854 0.000000 10 H 3.065427 2.176865 2.614132 3.237390 0.000000 11 H 3.859704 2.916847 3.969737 3.100559 2.524203 12 H 2.691733 2.902079 4.087741 2.832984 3.084092 13 H 3.177223 3.569886 4.560846 4.019337 2.497685 11 12 13 11 H 0.000000 12 H 1.765889 0.000000 13 H 1.771059 1.772672 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 1.453741 0.039670 0.067835 2 6 0 -0.004510 0.097726 -0.367185 3 6 0 -0.784057 -1.140944 0.141817 4 1 0 -0.284890 -2.063340 -0.185572 5 1 0 -1.812712 -1.167109 -0.235715 6 1 0 -0.830571 -1.181178 1.239511 7 5 0 -0.826188 1.342597 0.087872 8 1 0 -1.877992 1.604525 -0.450219 9 1 0 -0.515256 2.006431 1.053636 10 1 0 -0.057266 0.029223 -1.468583 11 1 0 2.024765 0.888535 -0.329139 12 1 0 1.550837 0.071191 1.162741 13 1 0 1.942986 -0.879975 -0.280821 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5081591 7.5097573 4.6217230 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 117.4104337343 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= 5.64D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996418 0.000362 0.005042 -0.084417 Ang= 9.70 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998398 0.000985 0.004379 -0.056395 Ang= 6.49 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) = -144.568360356 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.001101269 0.001056010 -0.007704607 2 6 -0.002331432 -0.006728653 0.005550044 3 6 0.005927375 0.001974916 0.001820273 4 1 -0.001084058 0.000275964 0.000159497 5 1 -0.000016506 0.000005732 -0.000123891 6 1 -0.001333962 -0.000359192 0.000109127 7 5 0.000922698 0.009910324 0.004438598 8 1 -0.000020116 -0.000859121 -0.005044573 9 1 -0.000327934 -0.005437292 0.001721811 10 1 -0.000583876 0.001106712 -0.001630303 11 1 0.000534483 -0.000239514 -0.000285685 12 1 -0.000405956 -0.000906686 0.001145040 13 1 -0.000179447 0.000200799 -0.000155331 ------------------------------------------------------------------- Cartesian Forces: Max 0.009910324 RMS 0.003094225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006960162 RMS 0.001657792 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -7.17D-05 DEPred=-8.57D-04 R= 8.36D-02 Trust test= 8.36D-02 RLast= 2.54D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00357 0.03039 0.03950 Eigenvalues --- 0.04367 0.05172 0.05325 0.05361 0.05470 Eigenvalues --- 0.05568 0.12013 0.15781 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.16063 0.16322 Eigenvalues --- 0.18626 0.25322 0.26449 0.28059 0.31554 Eigenvalues --- 0.31861 0.34771 0.34804 0.34813 0.34813 Eigenvalues --- 0.34813 0.34818 0.34881 RFO step: Lambda=-1.48002421D-04 EMin= 2.35668562D-03 Quartic linear search produced a step of -0.47648. Iteration 1 RMS(Cart)= 0.01878729 RMS(Int)= 0.00033031 Iteration 2 RMS(Cart)= 0.00032935 RMS(Int)= 0.00016628 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87779 0.00696 0.02729 -0.00059 0.02670 2.90449 R2 2.07374 -0.00038 -0.00173 0.00006 -0.00167 2.07206 R3 2.07805 -0.00137 -0.00405 -0.00027 -0.00433 2.07372 R4 2.07583 -0.00020 -0.00049 -0.00027 -0.00076 2.07507 R5 2.92821 0.00397 0.00502 0.00421 0.00923 2.93744 R6 2.94696 0.00306 0.01731 -0.00191 0.01541 2.96237 R7 2.08774 -0.00127 -0.00419 -0.00030 -0.00449 2.08325 R8 2.07626 -0.00082 -0.00255 -0.00015 -0.00270 2.07356 R9 2.07125 -0.00012 -0.00015 -0.00023 -0.00038 2.07087 R10 2.07759 -0.00102 -0.00318 -0.00017 -0.00336 2.07424 R11 2.28683 -0.00486 -0.01628 -0.00218 -0.01846 2.26838 R12 2.29121 -0.00548 -0.01905 -0.00192 -0.02097 2.27024 A1 1.94491 0.00083 -0.00030 0.00242 0.00213 1.94704 A2 1.94753 -0.00110 -0.01112 0.00105 -0.01006 1.93746 A3 1.94737 0.00034 0.00121 -0.00036 0.00086 1.94823 A4 1.86718 0.00019 0.00621 -0.00139 0.00485 1.87203 A5 1.87657 -0.00049 0.00119 -0.00072 0.00047 1.87704 A6 1.87622 0.00022 0.00346 -0.00122 0.00225 1.87847 A7 1.93631 0.00120 -0.00147 0.00063 -0.00117 1.93514 A8 2.03937 -0.00072 -0.03207 0.00592 -0.02610 2.01327 A9 1.90514 -0.00062 -0.00439 0.00167 -0.00249 1.90265 A10 1.85167 -0.00132 0.01877 -0.01166 0.00728 1.85894 A11 1.82750 0.00090 0.02187 0.00082 0.02284 1.85034 A12 1.89151 0.00073 0.00183 0.00196 0.00467 1.89618 A13 1.92267 -0.00079 -0.00022 -0.00177 -0.00200 1.92067 A14 1.95852 0.00032 -0.00160 0.00077 -0.00080 1.95772 A15 1.95898 -0.00108 -0.01111 0.00115 -0.00994 1.94904 A16 1.87937 0.00027 0.00272 -0.00014 0.00257 1.88194 A17 1.86085 0.00102 0.00856 -0.00021 0.00834 1.86920 A18 1.87898 0.00037 0.00259 0.00014 0.00278 1.88176 A19 2.09553 0.00016 0.00234 0.00066 0.00272 2.09825 A20 2.13456 -0.00077 -0.01679 0.00589 -0.01118 2.12338 A21 2.04718 0.00080 0.01628 -0.00329 0.01270 2.05988 D1 3.09364 0.00094 0.01357 -0.00159 0.01206 3.10571 D2 -1.06441 -0.00039 0.01371 -0.01237 0.00136 -1.06305 D3 1.08860 -0.00046 -0.00949 -0.00391 -0.01348 1.07512 D4 -1.10348 0.00100 0.01379 -0.00101 0.01285 -1.09063 D5 1.02164 -0.00034 0.01393 -0.01179 0.00215 1.02380 D6 -3.10853 -0.00040 -0.00927 -0.00333 -0.01269 -3.12122 D7 0.99576 0.00076 0.01143 -0.00209 0.00941 1.00517 D8 3.12088 -0.00058 0.01157 -0.01287 -0.00129 3.11960 D9 -1.00929 -0.00065 -0.01163 -0.00441 -0.01613 -1.02542 D10 -0.95679 -0.00049 -0.02115 0.00568 -0.01545 -0.97224 D11 -3.05050 -0.00050 -0.02338 0.00656 -0.01681 -3.06731 D12 1.11388 -0.00043 -0.01767 0.00497 -0.01266 1.10121 D13 3.09487 0.00055 0.00708 0.00608 0.01298 3.10785 D14 1.00116 0.00054 0.00485 0.00696 0.01162 1.01278 D15 -1.11765 0.00061 0.01056 0.00538 0.01577 -1.10188 D16 1.09620 -0.00011 -0.01439 0.00843 -0.00580 1.09039 D17 -0.99752 -0.00012 -0.01662 0.00931 -0.00716 -1.00468 D18 -3.11633 -0.00005 -0.01091 0.00772 -0.00302 -3.11934 D19 2.85787 -0.00127 0.00951 -0.03298 -0.02367 2.83421 D20 -0.40356 0.00067 0.03325 -0.00035 0.03271 -0.37085 D21 -1.25653 -0.00125 0.00007 -0.03748 -0.03726 -1.29378 D22 1.76523 0.00070 0.02381 -0.00484 0.01913 1.78435 D23 0.69788 -0.00052 0.03588 -0.04121 -0.00530 0.69258 D24 -2.56355 0.00143 0.05962 -0.00857 0.05108 -2.51247 Item Value Threshold Converged? Maximum Force 0.006960 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.051524 0.001800 NO RMS Displacement 0.018797 0.001200 NO Predicted change in Energy=-4.352884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004938 -0.046047 -0.040733 2 6 0 -0.021585 0.028796 1.494344 3 6 0 1.424386 0.025343 2.064777 4 1 0 1.968739 -0.856653 1.704513 5 1 0 1.436662 0.002814 3.160337 6 1 0 1.990111 0.908356 1.740655 7 5 0 -0.735333 1.287545 2.097291 8 1 0 -1.081003 1.293363 3.246801 9 1 0 -0.895432 2.289887 1.454681 10 1 0 -0.507936 -0.876733 1.892826 11 1 0 -1.020199 -0.080852 -0.453431 12 1 0 0.491927 0.832182 -0.472067 13 1 0 0.527848 -0.937808 -0.396660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536990 0.000000 3 C 2.545827 1.554425 0.000000 4 H 2.756513 2.188511 1.097283 0.000000 5 H 3.511047 2.214203 1.095860 1.772347 0.000000 6 H 2.839797 2.209347 1.097639 1.765509 1.772515 7 B 2.623565 1.567620 2.501718 3.473308 2.738277 8 H 3.709423 2.406783 3.046642 4.037593 2.830483 9 H 2.913045 2.424400 3.298777 4.262231 3.684920 10 H 2.163723 1.102411 2.139434 2.483905 2.482267 11 H 1.096488 2.191593 3.511217 3.767272 4.370639 12 H 1.097365 2.185382 2.820647 3.125802 3.843792 13 H 1.098081 2.193648 2.791077 2.549054 3.789847 6 7 8 9 10 6 H 0.000000 7 B 2.774710 0.000000 8 H 3.442158 1.200373 0.000000 9 H 3.211972 1.201362 2.058930 0.000000 10 H 3.074075 2.185776 2.621254 3.220188 0.000000 11 H 3.854155 2.908581 3.947643 3.045794 2.529973 12 H 2.673293 2.883596 4.064084 2.786042 3.084289 13 H 3.180353 3.573180 4.565231 3.983868 2.513628 11 12 13 11 H 0.000000 12 H 1.766495 0.000000 13 H 1.770324 1.771959 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 1.456002 -0.031083 0.068026 2 6 0 -0.010041 0.091051 -0.377104 3 6 0 -0.848869 -1.109550 0.143628 4 1 0 -0.398837 -2.054214 -0.186692 5 1 0 -1.881001 -1.083113 -0.223678 6 1 0 -0.883249 -1.134618 1.240442 7 5 0 -0.749341 1.389743 0.096464 8 1 0 -1.765187 1.736657 -0.440753 9 1 0 -0.361981 2.028268 1.037479 10 1 0 -0.056745 0.040291 -1.477354 11 1 0 2.065882 0.791609 -0.323777 12 1 0 1.538460 -0.005165 1.161982 13 1 0 1.906806 -0.970939 -0.277268 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3903009 7.5134349 4.5953343 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 117.1161177848 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= 5.75D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 -0.000317 -0.001237 0.027052 Ang= -3.10 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) = -144.568816677 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000012411 0.000105148 -0.000281181 2 6 -0.001683694 -0.001203238 -0.000388576 3 6 0.000922632 0.000856319 0.000636246 4 1 -0.000148518 -0.000015645 -0.000013067 5 1 -0.000036191 -0.000028816 -0.000018702 6 1 -0.000169288 -0.000046336 -0.000018255 7 5 0.000684636 0.000998064 0.000554122 8 1 0.000021932 -0.000109117 -0.000565239 9 1 0.000132237 -0.000575708 0.000309161 10 1 0.000269282 0.000166480 -0.000275095 11 1 0.000037930 -0.000044360 -0.000013904 12 1 -0.000037668 -0.000068507 0.000088496 13 1 -0.000005701 -0.000034284 -0.000014004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683694 RMS 0.000488652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042293 RMS 0.000271318 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 Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.56D-04 DEPred=-4.35D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.1213D-01 3.3052D-01 Trust test= 1.05D+00 RLast= 1.10D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00345 0.03199 0.03734 Eigenvalues --- 0.04506 0.05188 0.05336 0.05381 0.05407 Eigenvalues --- 0.05513 0.11771 0.15843 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16017 0.16138 0.16287 Eigenvalues --- 0.17997 0.25848 0.27599 0.28484 0.31323 Eigenvalues --- 0.31570 0.34700 0.34810 0.34813 0.34813 Eigenvalues --- 0.34814 0.34815 0.34888 RFO step: Lambda=-4.34627274D-05 EMin= 2.35149999D-03 Quartic linear search produced a step of 0.05351. Iteration 1 RMS(Cart)= 0.01029093 RMS(Int)= 0.00009438 Iteration 2 RMS(Cart)= 0.00010813 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90449 0.00022 0.00143 -0.00135 0.00008 2.90457 R2 2.07206 -0.00003 -0.00009 0.00002 -0.00007 2.07199 R3 2.07372 -0.00011 -0.00023 -0.00009 -0.00032 2.07340 R4 2.07507 0.00003 -0.00004 0.00007 0.00003 2.07511 R5 2.93744 0.00074 0.00049 0.00299 0.00349 2.94092 R6 2.96237 -0.00002 0.00082 -0.00161 -0.00078 2.96159 R7 2.08325 -0.00035 -0.00024 -0.00095 -0.00119 2.08206 R8 2.07356 -0.00006 -0.00014 -0.00003 -0.00017 2.07339 R9 2.07087 -0.00002 -0.00002 -0.00009 -0.00011 2.07076 R10 2.07424 -0.00012 -0.00018 -0.00019 -0.00037 2.07387 R11 2.26838 -0.00055 -0.00099 -0.00128 -0.00226 2.26611 R12 2.27024 -0.00066 -0.00112 -0.00147 -0.00259 2.26765 A1 1.94704 0.00005 0.00011 0.00057 0.00069 1.94773 A2 1.93746 -0.00008 -0.00054 0.00042 -0.00012 1.93735 A3 1.94823 0.00001 0.00005 -0.00023 -0.00018 1.94804 A4 1.87203 0.00002 0.00026 -0.00025 0.00001 1.87205 A5 1.87704 -0.00004 0.00003 -0.00041 -0.00039 1.87665 A6 1.87847 0.00003 0.00012 -0.00016 -0.00004 1.87843 A7 1.93514 0.00043 -0.00006 0.00000 -0.00007 1.93507 A8 2.01327 0.00039 -0.00140 0.00369 0.00226 2.01553 A9 1.90265 -0.00031 -0.00013 0.00167 0.00152 1.90417 A10 1.85894 -0.00104 0.00039 -0.01193 -0.01154 1.84740 A11 1.85034 0.00022 0.00122 0.00111 0.00234 1.85268 A12 1.89618 0.00030 0.00025 0.00521 0.00544 1.90161 A13 1.92067 -0.00016 -0.00011 -0.00135 -0.00145 1.91922 A14 1.95772 0.00001 -0.00004 0.00019 0.00015 1.95787 A15 1.94904 -0.00014 -0.00053 -0.00002 -0.00056 1.94849 A16 1.88194 0.00007 0.00014 0.00011 0.00025 1.88220 A17 1.86920 0.00015 0.00045 0.00040 0.00085 1.87005 A18 1.88176 0.00009 0.00015 0.00071 0.00086 1.88262 A19 2.09825 -0.00002 0.00015 -0.00040 -0.00028 2.09797 A20 2.12338 -0.00006 -0.00060 0.00124 0.00062 2.12400 A21 2.05988 0.00009 0.00068 -0.00107 -0.00041 2.05947 D1 3.10571 0.00035 0.00065 0.00211 0.00276 3.10846 D2 -1.06305 -0.00041 0.00007 -0.01101 -0.01094 -1.07399 D3 1.07512 0.00003 -0.00072 -0.00024 -0.00096 1.07417 D4 -1.09063 0.00037 0.00069 0.00246 0.00315 -1.08748 D5 1.02380 -0.00040 0.00012 -0.01066 -0.01055 1.01325 D6 -3.12122 0.00004 -0.00068 0.00012 -0.00056 -3.12178 D7 1.00517 0.00036 0.00050 0.00240 0.00290 1.00807 D8 3.11960 -0.00040 -0.00007 -0.01072 -0.01080 3.10880 D9 -1.02542 0.00003 -0.00086 0.00005 -0.00081 -1.02623 D10 -0.97224 0.00001 -0.00083 -0.00054 -0.00136 -0.97360 D11 -3.06731 0.00003 -0.00090 0.00010 -0.00079 -3.06810 D12 1.10121 0.00001 -0.00068 -0.00094 -0.00161 1.09961 D13 3.10785 -0.00003 0.00069 0.00306 0.00375 3.11161 D14 1.01278 -0.00001 0.00062 0.00371 0.00433 1.01711 D15 -1.10188 -0.00003 0.00084 0.00267 0.00351 -1.09837 D16 1.09039 0.00000 -0.00031 0.00210 0.00179 1.09218 D17 -1.00468 0.00002 -0.00038 0.00275 0.00236 -1.00232 D18 -3.11934 -0.00000 -0.00016 0.00171 0.00155 -3.11780 D19 2.83421 -0.00008 -0.00127 -0.01591 -0.01717 2.81703 D20 -0.37085 0.00002 0.00175 -0.02027 -0.01852 -0.38936 D21 -1.29378 -0.00006 -0.00199 -0.02255 -0.02454 -1.31832 D22 1.78435 0.00003 0.00102 -0.02691 -0.02588 1.75847 D23 0.69258 -0.00019 -0.00028 -0.02477 -0.02506 0.66752 D24 -2.51247 -0.00009 0.00273 -0.02913 -0.02640 -2.53887 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.056437 0.001800 NO RMS Displacement 0.010291 0.001200 NO Predicted change in Energy=-2.299614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007569 -0.049567 -0.042142 2 6 0 -0.025486 0.024579 1.492998 3 6 0 1.421935 0.029852 2.064768 4 1 0 1.970124 -0.849752 1.704745 5 1 0 1.434004 0.007777 3.160279 6 1 0 1.982272 0.915692 1.739668 7 5 0 -0.729601 1.286818 2.098891 8 1 0 -1.090686 1.285546 3.242411 9 1 0 -0.865567 2.297437 1.466324 10 1 0 -0.509361 -0.881245 1.892080 11 1 0 -1.022110 -0.087714 -0.456208 12 1 0 0.486862 0.830261 -0.472582 13 1 0 0.528430 -0.939490 -0.397899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537034 0.000000 3 C 2.547324 1.556270 0.000000 4 H 2.757386 2.189006 1.097192 0.000000 5 H 3.512395 2.215901 1.095799 1.772388 0.000000 6 H 2.840077 2.210435 1.097442 1.765830 1.772862 7 B 2.625124 1.567205 2.492034 3.465370 2.728310 8 H 3.707284 2.405230 3.045796 4.036393 2.830812 9 H 2.918914 2.423289 3.276086 4.242968 3.660608 10 H 2.164417 1.101780 2.142387 2.486751 2.485026 11 H 1.096449 2.192094 3.513189 3.768804 4.372710 12 H 1.097195 2.185207 2.820135 3.124622 3.843336 13 H 1.098098 2.193569 2.793332 2.551008 3.791834 6 7 8 9 10 6 H 0.000000 7 B 2.760622 0.000000 8 H 3.440654 1.199175 0.000000 9 H 3.177125 1.199991 2.056474 0.000000 10 H 3.075784 2.189012 2.618457 3.226789 0.000000 11 H 3.854220 2.916065 3.945926 3.067504 2.531217 12 H 2.671629 2.881094 4.061664 2.782270 3.084370 13 H 3.181910 3.573940 4.563351 3.987010 2.514837 11 12 13 11 H 0.000000 12 H 1.766336 0.000000 13 H 1.770055 1.771813 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 1.458251 -0.018056 0.069956 2 6 0 -0.006950 0.092017 -0.381206 3 6 0 -0.840573 -1.113002 0.143178 4 1 0 -0.382636 -2.055343 -0.182578 5 1 0 -1.871695 -1.095102 -0.227286 6 1 0 -0.877122 -1.133168 1.239826 7 5 0 -0.765045 1.377466 0.097379 8 1 0 -1.771535 1.724815 -0.454298 9 1 0 -0.403071 2.002971 1.055345 10 1 0 -0.050505 0.039429 -1.480867 11 1 0 2.064075 0.807924 -0.321113 12 1 0 1.536044 0.010722 1.164011 13 1 0 1.917304 -0.955338 -0.271499 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4321068 7.4820383 4.6043685 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 117.1365580692 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= 5.75D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.000299 0.001284 -0.004528 Ang= -0.54 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) = -144.568856402 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 0.000111754 0.000052550 -0.000135022 2 6 -0.001177026 -0.000696204 -0.000228487 3 6 0.000289687 0.000583164 0.000267756 4 1 -0.000048773 -0.000033330 0.000004228 5 1 -0.000008642 -0.000047979 0.000006395 6 1 -0.000059606 -0.000002937 -0.000036270 7 5 0.000380223 0.000308241 0.000345058 8 1 -0.000060117 -0.000044289 -0.000007184 9 1 0.000236470 -0.000072245 -0.000098906 10 1 0.000350062 0.000022805 -0.000218610 11 1 -0.000018183 -0.000041891 0.000059787 12 1 0.000004660 0.000017390 0.000041069 13 1 -0.000000508 -0.000045275 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177026 RMS 0.000280934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685202 RMS 0.000165540 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= -3.97D-05 DEPred=-2.30D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 3.5676D-01 1.8684D-01 Trust test= 1.73D+00 RLast= 6.23D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 -1 1 0 Eigenvalues --- 0.00122 0.00237 0.00241 0.02128 0.03724 Eigenvalues --- 0.04420 0.05215 0.05338 0.05407 0.05493 Eigenvalues --- 0.05529 0.11483 0.14466 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16031 0.16364 0.16529 Eigenvalues --- 0.17489 0.25895 0.27906 0.31558 0.32357 Eigenvalues --- 0.34202 0.34633 0.34805 0.34810 0.34813 Eigenvalues --- 0.34813 0.34826 0.36986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.53116982D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.05041400 RMS(Int)= 0.00244175 Iteration 2 RMS(Cart)= 0.00266154 RMS(Int)= 0.00016909 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00016904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90457 0.00004 0.00017 -0.00046 -0.00029 2.90428 R2 2.07199 -0.00000 -0.00015 0.00005 -0.00010 2.07189 R3 2.07340 0.00000 -0.00064 0.00002 -0.00062 2.07278 R4 2.07511 0.00004 0.00007 0.00021 0.00027 2.07538 R5 2.94092 0.00025 0.00697 0.00443 0.01140 2.95232 R6 2.96159 -0.00000 -0.00157 -0.00129 -0.00286 2.95873 R7 2.08206 -0.00025 -0.00239 -0.00232 -0.00471 2.07735 R8 2.07339 0.00000 -0.00034 0.00003 -0.00032 2.07307 R9 2.07076 0.00001 -0.00023 -0.00003 -0.00026 2.07050 R10 2.07387 -0.00002 -0.00074 -0.00016 -0.00090 2.07297 R11 2.26611 0.00001 -0.00453 -0.00015 -0.00468 2.26143 R12 2.26765 -0.00004 -0.00518 -0.00040 -0.00558 2.26208 A1 1.94773 -0.00008 0.00138 -0.00088 0.00049 1.94822 A2 1.93735 -0.00004 -0.00024 0.00036 0.00012 1.93747 A3 1.94804 0.00001 -0.00037 -0.00010 -0.00047 1.94757 A4 1.87205 0.00007 0.00003 0.00069 0.00072 1.87277 A5 1.87665 0.00002 -0.00077 -0.00062 -0.00139 1.87526 A6 1.87843 0.00004 -0.00007 0.00060 0.00053 1.87896 A7 1.93507 0.00025 -0.00014 -0.00271 -0.00309 1.93198 A8 2.01553 0.00024 0.00452 0.00446 0.00819 2.02372 A9 1.90417 -0.00021 0.00303 0.00284 0.00555 1.90972 A10 1.84740 -0.00069 -0.02309 -0.02486 -0.04786 1.79954 A11 1.85268 0.00011 0.00469 0.00241 0.00747 1.86015 A12 1.90161 0.00029 0.01087 0.01753 0.02828 1.92989 A13 1.91922 -0.00006 -0.00291 -0.00245 -0.00536 1.91386 A14 1.95787 0.00001 0.00029 0.00086 0.00115 1.95902 A15 1.94849 -0.00007 -0.00111 -0.00018 -0.00129 1.94719 A16 1.88220 0.00001 0.00050 -0.00078 -0.00028 1.88192 A17 1.87005 0.00007 0.00170 0.00078 0.00247 1.87251 A18 1.88262 0.00005 0.00172 0.00181 0.00353 1.88614 A19 2.09797 0.00013 -0.00056 0.00240 0.00179 2.09976 A20 2.12400 -0.00031 0.00124 -0.00431 -0.00313 2.12087 A21 2.05947 0.00018 -0.00082 0.00097 0.00009 2.05955 D1 3.10846 0.00021 0.00551 0.00144 0.00706 3.11552 D2 -1.07399 -0.00032 -0.02189 -0.03031 -0.05229 -1.12628 D3 1.07417 0.00006 -0.00191 -0.00163 -0.00358 1.07059 D4 -1.08748 0.00022 0.00630 0.00197 0.00838 -1.07909 D5 1.01325 -0.00032 -0.02110 -0.02978 -0.05096 0.96229 D6 -3.12178 0.00007 -0.00112 -0.00110 -0.00225 -3.12403 D7 1.00807 0.00024 0.00580 0.00290 0.00882 1.01689 D8 3.10880 -0.00030 -0.02160 -0.02885 -0.05053 3.05827 D9 -1.02623 0.00009 -0.00162 -0.00017 -0.00182 -1.02805 D10 -0.97360 0.00001 -0.00273 -0.00237 -0.00488 -0.97848 D11 -3.06810 0.00003 -0.00158 -0.00029 -0.00164 -3.06974 D12 1.09961 0.00000 -0.00321 -0.00311 -0.00609 1.09351 D13 3.11161 0.00002 0.00751 0.01062 0.01795 3.12956 D14 1.01711 0.00004 0.00866 0.01271 0.02118 1.03829 D15 -1.09837 0.00001 0.00702 0.00988 0.01673 -1.08164 D16 1.09218 -0.00005 0.00358 0.00100 0.00453 1.09671 D17 -1.00232 -0.00002 0.00473 0.00309 0.00777 -0.99455 D18 -3.11780 -0.00005 0.00309 0.00026 0.00331 -3.11448 D19 2.81703 0.00001 -0.03435 -0.04977 -0.08402 2.73301 D20 -0.38936 -0.00005 -0.03703 -0.06719 -0.10412 -0.49348 D21 -1.31832 -0.00003 -0.04907 -0.06909 -0.11793 -1.43625 D22 1.75847 -0.00009 -0.05176 -0.08651 -0.13803 1.62045 D23 0.66752 -0.00011 -0.05012 -0.07066 -0.12112 0.54641 D24 -2.53887 -0.00017 -0.05281 -0.08808 -0.14122 -2.68009 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.285107 0.001800 NO RMS Displacement 0.050442 0.001200 NO Predicted change in Energy=-8.346536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019197 -0.064877 -0.046221 2 6 0 -0.043228 0.005880 1.488840 3 6 0 1.409355 0.050136 2.062279 4 1 0 1.975101 -0.817753 1.701500 5 1 0 1.423696 0.028119 3.157627 6 1 0 1.945641 0.948639 1.732998 7 5 0 -0.707418 1.282560 2.105546 8 1 0 -1.147871 1.256674 3.217939 9 1 0 -0.714694 2.327899 1.522351 10 1 0 -0.510967 -0.904725 1.889403 11 1 0 -1.031236 -0.123149 -0.463911 12 1 0 0.459298 0.824865 -0.473446 13 1 0 0.534766 -0.944075 -0.401573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536879 0.000000 3 C 2.549463 1.562302 0.000000 4 H 2.756551 2.190262 1.097024 0.000000 5 H 3.515001 2.221983 1.095664 1.771964 0.000000 6 H 2.837856 2.214499 1.096966 1.766918 1.774641 7 B 2.630463 1.565691 2.449790 3.430813 2.687404 8 H 3.697992 2.403021 3.054618 4.044230 2.850604 9 H 2.944403 2.417387 3.160904 4.142731 3.540597 10 H 2.166523 1.099287 2.151577 2.494676 2.494296 11 H 1.096396 2.192269 3.516838 3.769554 4.377798 12 H 1.096868 2.184910 2.816507 3.118692 3.840515 13 H 1.098244 2.193206 2.797128 2.552143 3.795163 6 7 8 9 10 6 H 0.000000 7 B 2.699818 0.000000 8 H 3.445251 1.196698 0.000000 9 H 3.004016 1.197039 2.051873 0.000000 10 H 3.081290 2.206700 2.615779 3.259768 0.000000 11 H 3.851874 2.946691 3.933642 3.170658 2.533698 12 H 2.663256 2.867388 4.049170 2.760538 3.084794 13 H 3.182661 3.575831 4.558007 3.996054 2.518665 11 12 13 11 H 0.000000 12 H 1.766498 0.000000 13 H 1.769228 1.772008 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 1.464853 0.032968 0.079761 2 6 0 0.005978 0.097685 -0.399291 3 6 0 -0.806548 -1.123314 0.138994 4 1 0 -0.316613 -2.056136 -0.166403 5 1 0 -1.832097 -1.141373 -0.246236 6 1 0 -0.854713 -1.124046 1.234903 7 5 0 -0.825703 1.326112 0.101369 8 1 0 -1.784505 1.696461 -0.511516 9 1 0 -0.580381 1.865950 1.141223 10 1 0 -0.021631 0.033741 -1.496370 11 1 0 2.056006 0.869483 -0.311218 12 1 0 1.521656 0.076839 1.174278 13 1 0 1.955092 -0.895519 -0.242290 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6159155 7.3605310 4.6509846 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 117.2634053106 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= 5.74D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.002231 0.006025 -0.017809 Ang= -2.17 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) = -144.568931501 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000137954 -0.000050112 0.000105212 2 6 0.000743816 0.001214311 0.000002867 3 6 -0.001295932 -0.000280336 -0.000704904 4 1 0.000181010 -0.000098117 0.000097422 5 1 0.000163649 -0.000058348 0.000138352 6 1 0.000208670 0.000057433 -0.000020219 7 5 -0.000382077 -0.001693113 0.000200124 8 1 -0.000396557 0.000186578 0.001079512 9 1 0.000464110 0.000861744 -0.001096447 10 1 0.000201017 -0.000252365 -0.000012471 11 1 -0.000113774 -0.000012516 0.000156863 12 1 0.000073052 0.000149151 -0.000041554 13 1 0.000015061 -0.000024311 0.000095243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693113 RMS 0.000536256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001283655 RMS 0.000354568 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 3 2 4 5 6 7 DE= -7.51D-05 DEPred=-8.35D-05 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 3.5676D-01 9.4065D-01 Trust test= 9.00D-01 RLast= 3.14D-01 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00140 0.00238 0.00241 0.02177 0.03586 Eigenvalues --- 0.04294 0.05226 0.05337 0.05400 0.05558 Eigenvalues --- 0.05737 0.12022 0.14569 0.15988 0.16000 Eigenvalues --- 0.16002 0.16004 0.16034 0.16332 0.16651 Eigenvalues --- 0.17580 0.25942 0.27794 0.31558 0.32159 Eigenvalues --- 0.34562 0.34682 0.34803 0.34810 0.34813 Eigenvalues --- 0.34814 0.34871 0.37621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-2.58469231D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92303 -0.00692 0.08390 Iteration 1 RMS(Cart)= 0.00545080 RMS(Int)= 0.00002793 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00001625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90428 -0.00032 0.00002 -0.00072 -0.00070 2.90358 R2 2.07189 0.00005 0.00001 0.00010 0.00011 2.07200 R3 2.07278 0.00017 0.00007 0.00027 0.00034 2.07312 R4 2.07538 -0.00000 -0.00002 -0.00002 -0.00004 2.07534 R5 2.95232 -0.00088 -0.00117 -0.00161 -0.00278 2.94954 R6 2.95873 -0.00032 0.00029 -0.00109 -0.00081 2.95792 R7 2.07735 0.00012 0.00046 0.00028 0.00074 2.07809 R8 2.07307 0.00014 0.00004 0.00026 0.00030 2.07337 R9 2.07050 0.00014 0.00003 0.00028 0.00031 2.07082 R10 2.07297 0.00016 0.00010 0.00026 0.00036 2.07333 R11 2.26143 0.00115 0.00055 0.00222 0.00277 2.26420 R12 2.26208 0.00128 0.00065 0.00251 0.00316 2.26523 A1 1.94822 -0.00025 -0.00010 -0.00073 -0.00083 1.94739 A2 1.93747 0.00004 0.00000 0.00032 0.00032 1.93779 A3 1.94757 -0.00009 0.00005 -0.00045 -0.00040 1.94717 A4 1.87277 0.00011 -0.00006 0.00032 0.00026 1.87303 A5 1.87526 0.00015 0.00014 0.00031 0.00045 1.87572 A6 1.87896 0.00006 -0.00004 0.00029 0.00026 1.87922 A7 1.93198 -0.00020 0.00024 -0.00029 -0.00003 1.93195 A8 2.02372 -0.00021 -0.00082 0.00019 -0.00056 2.02316 A9 1.90972 0.00009 -0.00055 -0.00059 -0.00111 1.90860 A10 1.79954 0.00045 0.00465 0.00163 0.00627 1.80580 A11 1.86015 -0.00017 -0.00077 -0.00145 -0.00226 1.85789 A12 1.92989 0.00005 -0.00263 0.00047 -0.00215 1.92774 A13 1.91386 0.00015 0.00053 0.00035 0.00089 1.91474 A14 1.95902 0.00015 -0.00010 0.00075 0.00065 1.95967 A15 1.94719 0.00015 0.00015 0.00084 0.00099 1.94818 A16 1.88192 -0.00020 0.00000 -0.00113 -0.00112 1.88080 A17 1.87251 -0.00015 -0.00026 -0.00055 -0.00082 1.87170 A18 1.88614 -0.00013 -0.00034 -0.00040 -0.00074 1.88540 A19 2.09976 0.00082 -0.00011 0.00328 0.00317 2.10293 A20 2.12087 -0.00121 0.00019 -0.00464 -0.00445 2.11642 A21 2.05955 0.00038 0.00003 0.00108 0.00111 2.06066 D1 3.11552 -0.00021 -0.00077 -0.00278 -0.00357 3.11196 D2 -1.12628 0.00009 0.00494 -0.00076 0.00419 -1.12209 D3 1.07059 0.00006 0.00036 -0.00048 -0.00012 1.07047 D4 -1.07909 -0.00020 -0.00091 -0.00265 -0.00357 -1.08267 D5 0.96229 0.00009 0.00481 -0.00063 0.00418 0.96647 D6 -3.12403 0.00007 0.00022 -0.00035 -0.00013 -3.12416 D7 1.01689 -0.00016 -0.00092 -0.00237 -0.00330 1.01359 D8 3.05827 0.00013 0.00480 -0.00034 0.00446 3.06273 D9 -1.02805 0.00011 0.00021 -0.00007 0.00015 -1.02790 D10 -0.97848 -0.00003 0.00049 -0.00423 -0.00376 -0.98224 D11 -3.06974 0.00002 0.00019 -0.00354 -0.00337 -3.07311 D12 1.09351 -0.00003 0.00060 -0.00417 -0.00359 1.08993 D13 3.12956 0.00006 -0.00170 -0.00531 -0.00699 3.12257 D14 1.03829 0.00011 -0.00199 -0.00461 -0.00659 1.03170 D15 -1.08164 0.00006 -0.00158 -0.00524 -0.00681 -1.08845 D16 1.09671 -0.00013 -0.00050 -0.00596 -0.00646 1.09026 D17 -0.99455 -0.00008 -0.00080 -0.00527 -0.00606 -1.00061 D18 -3.11448 -0.00012 -0.00038 -0.00590 -0.00628 -3.12076 D19 2.73301 0.00008 0.00791 0.00114 0.00904 2.74205 D20 -0.49348 -0.00009 0.00957 -0.00275 0.00680 -0.48668 D21 -1.43625 0.00003 0.01114 0.00204 0.01315 -1.42309 D22 1.62045 -0.00014 0.01280 -0.00185 0.01092 1.63136 D23 0.54641 0.00008 0.01143 0.00140 0.01286 0.55926 D24 -2.68009 -0.00008 0.01308 -0.00249 0.01062 -2.66946 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.023568 0.001800 NO RMS Displacement 0.005456 0.001200 NO Predicted change in Energy=-1.292022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017886 -0.062131 -0.045442 2 6 0 -0.041448 0.008153 1.489276 3 6 0 1.410001 0.047800 2.061916 4 1 0 1.972759 -0.823521 1.704273 5 1 0 1.425078 0.028799 3.157476 6 1 0 1.951103 0.942821 1.730402 7 5 0 -0.711344 1.281488 2.105644 8 1 0 -1.144706 1.260172 3.222488 9 1 0 -0.727166 2.324086 1.514337 10 1 0 -0.508996 -0.903511 1.888729 11 1 0 -1.030432 -0.120819 -0.462001 12 1 0 0.459997 0.828023 -0.472962 13 1 0 0.536285 -0.941166 -0.400803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536507 0.000000 3 C 2.547921 1.560830 0.000000 4 H 2.757514 2.189734 1.097181 0.000000 5 H 3.514128 2.221264 1.095828 1.771497 0.000000 6 H 2.835571 2.214047 1.097158 1.766668 1.774452 7 B 2.629328 1.565264 2.454385 3.434614 2.690703 8 H 3.701024 2.405983 3.056682 4.045410 2.850315 9 H 2.937689 2.415447 3.169985 4.151277 3.549705 10 H 2.165670 1.099680 2.148845 2.489885 2.493905 11 H 1.096456 2.191394 3.514869 3.769044 4.376360 12 H 1.097050 2.184952 2.817244 3.123524 3.840602 13 H 1.098221 2.192574 2.793997 2.551205 3.793697 6 7 8 9 10 6 H 0.000000 7 B 2.710005 0.000000 8 H 3.451242 1.198164 0.000000 9 H 3.021209 1.198710 2.055246 0.000000 10 H 3.079950 2.205044 2.620032 3.256555 0.000000 11 H 3.850651 2.942972 3.936452 3.158392 2.531883 12 H 2.662966 2.868254 4.051935 2.756250 3.084597 13 H 3.176972 3.574779 4.560686 3.990731 2.517138 11 12 13 11 H 0.000000 12 H 1.766862 0.000000 13 H 1.769552 1.772303 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 1.463590 0.030298 0.078401 2 6 0 0.004010 0.097186 -0.397001 3 6 0 -0.807287 -1.123513 0.139545 4 1 0 -0.321405 -2.056535 -0.172217 5 1 0 -1.835043 -1.138679 -0.240361 6 1 0 -0.850438 -1.129911 1.235835 7 5 0 -0.821652 1.330515 0.100227 8 1 0 -1.788046 1.698964 -0.504689 9 1 0 -0.562666 1.875896 1.135790 10 1 0 -0.025193 0.032404 -1.494383 11 1 0 2.054555 0.865805 -0.315178 12 1 0 1.523525 0.074966 1.172901 13 1 0 1.951092 -0.899306 -0.244503 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5964160 7.3783878 4.6482073 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 117.2669005636 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= 5.73D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000155 -0.000934 0.000985 Ang= 0.16 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) = -144.568948927 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.000020212 0.000033113 -0.000084315 2 6 0.000330412 0.000338582 0.000210665 3 6 -0.000578550 -0.000098051 -0.000363727 4 1 0.000073766 -0.000039048 0.000043962 5 1 0.000086241 -0.000027175 0.000064997 6 1 0.000058692 0.000029513 0.000001159 7 5 -0.000111016 -0.000518359 0.000268246 8 1 -0.000229446 0.000061203 0.000341302 9 1 0.000223749 0.000348640 -0.000531497 10 1 0.000151423 -0.000159284 -0.000069548 11 1 -0.000038476 -0.000011040 0.000066152 12 1 0.000018275 0.000051489 0.000006739 13 1 -0.000005282 -0.000009582 0.000045866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578550 RMS 0.000216225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622994 RMS 0.000163227 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= -1.74D-05 DEPred=-1.29D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 6.0000D-01 1.0391D-01 Trust test= 1.35D+00 RLast= 3.46D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00140 0.00237 0.00247 0.02192 0.03689 Eigenvalues --- 0.04329 0.05236 0.05334 0.05397 0.05443 Eigenvalues --- 0.05588 0.10776 0.12871 0.15035 0.15999 Eigenvalues --- 0.16000 0.16004 0.16011 0.16091 0.16342 Eigenvalues --- 0.17053 0.25736 0.27411 0.28174 0.31666 Eigenvalues --- 0.32355 0.34615 0.34784 0.34804 0.34811 Eigenvalues --- 0.34813 0.34816 0.34974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.19150224D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60863 -0.15474 -1.93102 1.47712 Iteration 1 RMS(Cart)= 0.00637288 RMS(Int)= 0.00006346 Iteration 2 RMS(Cart)= 0.00004715 RMS(Int)= 0.00004379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90358 -0.00004 -0.00068 0.00116 0.00048 2.90406 R2 2.07200 0.00001 0.00013 -0.00011 0.00002 2.07202 R3 2.07312 0.00005 0.00040 -0.00035 0.00005 2.07318 R4 2.07534 -0.00001 0.00005 -0.00014 -0.00009 2.07525 R5 2.94954 -0.00043 -0.00167 -0.00003 -0.00170 2.94785 R6 2.95792 -0.00001 -0.00063 0.00031 -0.00033 2.95760 R7 2.07809 0.00004 0.00008 -0.00006 0.00002 2.07811 R8 2.07337 0.00005 0.00029 -0.00007 0.00022 2.07359 R9 2.07082 0.00007 0.00024 0.00016 0.00040 2.07121 R10 2.07333 0.00005 0.00036 -0.00024 0.00012 2.07345 R11 2.26420 0.00040 0.00290 -0.00129 0.00161 2.26582 R12 2.26523 0.00056 0.00322 -0.00085 0.00236 2.26760 A1 1.94739 -0.00010 -0.00130 0.00054 -0.00076 1.94664 A2 1.93779 -0.00001 0.00043 -0.00058 -0.00016 1.93763 A3 1.94717 -0.00004 -0.00018 -0.00048 -0.00067 1.94651 A4 1.87303 0.00005 0.00046 0.00022 0.00068 1.87371 A5 1.87572 0.00006 0.00022 0.00014 0.00035 1.87607 A6 1.87922 0.00004 0.00045 0.00021 0.00065 1.87987 A7 1.93195 -0.00005 -0.00131 0.00046 -0.00079 1.93116 A8 2.02316 -0.00020 0.00004 -0.00241 -0.00217 2.02100 A9 1.90860 0.00002 -0.00040 -0.00079 -0.00110 1.90750 A10 1.80580 0.00020 -0.00086 0.00201 0.00112 1.80692 A11 1.85789 -0.00008 -0.00145 0.00135 -0.00018 1.85770 A12 1.92774 0.00011 0.00349 -0.00015 0.00337 1.93111 A13 1.91474 0.00007 0.00025 0.00011 0.00037 1.91511 A14 1.95967 0.00009 0.00070 0.00056 0.00126 1.96093 A15 1.94818 0.00003 0.00084 -0.00052 0.00031 1.94849 A16 1.88080 -0.00010 -0.00118 -0.00027 -0.00145 1.87935 A17 1.87170 -0.00005 -0.00063 0.00046 -0.00016 1.87153 A18 1.88540 -0.00006 -0.00012 -0.00034 -0.00047 1.88494 A19 2.10293 0.00041 0.00316 0.00217 0.00531 2.10824 A20 2.11642 -0.00062 -0.00504 -0.00269 -0.00775 2.10867 A21 2.06066 0.00021 0.00132 0.00110 0.00240 2.06306 D1 3.11196 -0.00008 -0.00304 0.00079 -0.00228 3.10967 D2 -1.12209 0.00002 -0.00501 0.00210 -0.00288 -1.12497 D3 1.07047 0.00003 -0.00028 -0.00066 -0.00094 1.06953 D4 -1.08267 -0.00008 -0.00303 0.00103 -0.00203 -1.08470 D5 0.96647 0.00002 -0.00500 0.00235 -0.00263 0.96384 D6 -3.12416 0.00003 -0.00027 -0.00041 -0.00068 -3.12484 D7 1.01359 -0.00006 -0.00229 0.00057 -0.00176 1.01183 D8 3.06273 0.00004 -0.00427 0.00189 -0.00235 3.06037 D9 -1.02790 0.00005 0.00046 -0.00087 -0.00041 -1.02831 D10 -0.98224 -0.00004 -0.00249 -0.00185 -0.00440 -0.98664 D11 -3.07311 -0.00002 -0.00163 -0.00196 -0.00365 -3.07675 D12 1.08993 -0.00003 -0.00258 -0.00153 -0.00417 1.08576 D13 3.12257 0.00010 -0.00165 -0.00046 -0.00205 3.12052 D14 1.03170 0.00011 -0.00079 -0.00056 -0.00130 1.03040 D15 -1.08845 0.00010 -0.00174 -0.00014 -0.00182 -1.09027 D16 1.09026 -0.00008 -0.00451 -0.00175 -0.00626 1.08399 D17 -1.00061 -0.00007 -0.00366 -0.00186 -0.00551 -1.00612 D18 -3.12076 -0.00008 -0.00460 -0.00143 -0.00603 -3.12679 D19 2.74205 -0.00004 -0.00727 -0.00660 -0.01388 2.72817 D20 -0.48668 -0.00004 -0.01577 0.00146 -0.01432 -0.50100 D21 -1.42309 -0.00007 -0.00928 -0.00598 -0.01532 -1.43842 D22 1.63136 -0.00007 -0.01778 0.00207 -0.01576 1.61560 D23 0.55926 -0.00001 -0.01013 -0.00347 -0.01352 0.54574 D24 -2.66946 -0.00001 -0.01863 0.00459 -0.01397 -2.68343 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.029634 0.001800 NO RMS Displacement 0.006376 0.001200 NO Predicted change in Energy=-9.100860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019115 -0.061025 -0.044011 2 6 0 -0.041241 0.007068 1.491080 3 6 0 1.410339 0.047921 2.060849 4 1 0 1.972701 -0.824443 1.704775 5 1 0 1.428660 0.031140 3.156606 6 1 0 1.951300 0.942000 1.726370 7 5 0 -0.712178 1.279992 2.106728 8 1 0 -1.160357 1.260692 3.218666 9 1 0 -0.711484 2.323098 1.513570 10 1 0 -0.505991 -0.906867 1.888628 11 1 0 -1.032223 -0.122882 -0.458773 12 1 0 0.455252 0.831453 -0.470673 13 1 0 0.537583 -0.937954 -0.400483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536760 0.000000 3 C 2.546693 1.559933 0.000000 4 H 2.758331 2.189301 1.097295 0.000000 5 H 3.514043 2.221523 1.096039 1.770824 0.000000 6 H 2.832463 2.213522 1.097221 1.766705 1.774371 7 B 2.627611 1.565092 2.454625 3.434936 2.691665 8 H 3.700599 2.410093 3.069175 4.056563 2.866820 9 H 2.930780 2.411166 3.158810 4.141065 3.540177 10 H 2.165085 1.099688 2.147929 2.486867 2.496097 11 H 1.096468 2.191086 3.513371 3.768646 4.376144 12 H 1.097078 2.185084 2.816863 3.126854 3.839945 13 H 1.098175 2.192285 2.791381 2.550403 3.792894 6 7 8 9 10 6 H 0.000000 7 B 2.711646 0.000000 8 H 3.465678 1.199018 0.000000 9 H 3.007180 1.199961 2.058530 0.000000 10 H 3.079435 2.207359 2.625930 3.258154 0.000000 11 H 3.848407 2.941476 3.931190 3.158453 2.530187 12 H 2.660334 2.864799 4.050390 2.742899 3.084160 13 H 3.171171 3.573135 4.562377 3.982238 2.515957 11 12 13 11 H 0.000000 12 H 1.767337 0.000000 13 H 1.769754 1.772712 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 1.462543 0.030177 0.078597 2 6 0 0.003035 0.096915 -0.397861 3 6 0 -0.807200 -1.123191 0.139031 4 1 0 -0.323420 -2.056471 -0.175615 5 1 0 -1.836396 -1.138385 -0.237566 6 1 0 -0.847229 -1.131457 1.235490 7 5 0 -0.820320 1.331097 0.100532 8 1 0 -1.779633 1.715120 -0.507652 9 1 0 -0.562109 1.860833 1.145814 10 1 0 -0.024343 0.030110 -1.495176 11 1 0 2.053697 0.864477 -0.317286 12 1 0 1.521730 0.077474 1.173056 13 1 0 1.949033 -0.900589 -0.242328 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5899086 7.3863803 4.6525306 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 117.2817627435 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= 5.72D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000485 -0.000021 0.000374 Ang= -0.07 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) = -144.568959516 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 -0.000040837 0.000067111 0.000044499 2 6 0.000116461 -0.000116460 0.000176373 3 6 -0.000081058 -0.000039631 -0.000104490 4 1 0.000012841 0.000000372 -0.000005407 5 1 -0.000008408 0.000005595 -0.000004829 6 1 -0.000001662 0.000016872 0.000010193 7 5 -0.000058641 0.000058355 0.000027020 8 1 -0.000027852 0.000020086 -0.000102382 9 1 0.000038065 0.000044890 0.000012121 10 1 0.000055739 -0.000051731 -0.000014731 11 1 0.000005688 0.000000922 -0.000017014 12 1 -0.000004015 0.000001904 -0.000018031 13 1 -0.000006321 -0.000008285 -0.000003322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176373 RMS 0.000054488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118157 RMS 0.000038974 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 DE= -1.06D-05 DEPred=-9.10D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 6.0000D-01 1.1962D-01 Trust test= 1.16D+00 RLast= 3.99D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00109 0.00236 0.00246 0.02125 0.03608 Eigenvalues --- 0.04324 0.04840 0.05249 0.05351 0.05410 Eigenvalues --- 0.05554 0.09597 0.14148 0.15101 0.15999 Eigenvalues --- 0.16005 0.16015 0.16018 0.16211 0.16340 Eigenvalues --- 0.17044 0.25903 0.27714 0.27993 0.31684 Eigenvalues --- 0.32568 0.34652 0.34789 0.34806 0.34811 Eigenvalues --- 0.34814 0.34817 0.34974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-6.81083357D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63795 -1.24562 0.68421 -0.72359 0.64705 Iteration 1 RMS(Cart)= 0.00379374 RMS(Int)= 0.00003928 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00003553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90406 -0.00001 0.00065 -0.00032 0.00034 2.90439 R2 2.07202 0.00000 -0.00001 0.00001 -0.00000 2.07202 R3 2.07318 0.00001 -0.00002 0.00001 -0.00001 2.07317 R4 2.07525 0.00000 -0.00003 0.00003 0.00000 2.07525 R5 2.94785 -0.00011 -0.00077 0.00026 -0.00052 2.94733 R6 2.95760 0.00010 0.00057 -0.00028 0.00029 2.95788 R7 2.07811 0.00001 -0.00003 0.00000 -0.00003 2.07808 R8 2.07359 0.00001 0.00004 0.00000 0.00004 2.07363 R9 2.07121 -0.00001 0.00012 -0.00005 0.00007 2.07128 R10 2.07345 0.00001 0.00003 -0.00001 0.00002 2.07346 R11 2.26582 -0.00008 0.00045 -0.00066 -0.00020 2.26561 R12 2.26760 0.00003 0.00084 -0.00060 0.00024 2.26783 A1 1.94664 0.00002 -0.00038 0.00046 0.00008 1.94672 A2 1.93763 0.00002 -0.00021 0.00029 0.00008 1.93772 A3 1.94651 -0.00000 -0.00010 -0.00011 -0.00021 1.94630 A4 1.87371 -0.00002 0.00032 -0.00029 0.00003 1.87374 A5 1.87607 -0.00001 0.00009 -0.00017 -0.00007 1.87600 A6 1.87987 -0.00001 0.00032 -0.00023 0.00009 1.87996 A7 1.93116 0.00000 -0.00068 0.00031 -0.00032 1.93084 A8 2.02100 -0.00012 -0.00188 0.00015 -0.00157 2.01943 A9 1.90750 0.00002 -0.00058 0.00026 -0.00026 1.90724 A10 1.80692 0.00007 0.00071 -0.00016 0.00053 1.80745 A11 1.85770 -0.00002 0.00031 0.00018 0.00041 1.85812 A12 1.93111 0.00006 0.00210 -0.00074 0.00139 1.93249 A13 1.91511 0.00002 0.00023 -0.00005 0.00018 1.91529 A14 1.96093 -0.00002 0.00040 -0.00034 0.00007 1.96100 A15 1.94849 -0.00000 -0.00014 0.00015 0.00001 1.94850 A16 1.87935 0.00000 -0.00042 0.00021 -0.00021 1.87914 A17 1.87153 -0.00000 0.00003 0.00009 0.00012 1.87165 A18 1.88494 -0.00000 -0.00013 -0.00003 -0.00017 1.88477 A19 2.10824 0.00005 0.00177 -0.00020 0.00158 2.10981 A20 2.10867 -0.00001 -0.00288 0.00107 -0.00181 2.10686 A21 2.06306 -0.00003 0.00113 -0.00086 0.00027 2.06333 D1 3.10967 -0.00001 -0.00053 0.00118 0.00063 3.11030 D2 -1.12497 0.00000 -0.00131 0.00131 0.00002 -1.12495 D3 1.06953 0.00001 -0.00018 0.00064 0.00046 1.07000 D4 -1.08470 -0.00001 -0.00052 0.00132 0.00078 -1.08392 D5 0.96384 0.00001 -0.00129 0.00145 0.00017 0.96401 D6 -3.12484 0.00001 -0.00017 0.00078 0.00062 -3.12422 D7 1.01183 -0.00001 -0.00032 0.00115 0.00081 1.01264 D8 3.06037 0.00001 -0.00109 0.00127 0.00020 3.06058 D9 -1.02831 0.00001 0.00004 0.00061 0.00065 -1.02766 D10 -0.98664 -0.00003 -0.00001 -0.00057 -0.00063 -0.98726 D11 -3.07675 -0.00004 0.00011 -0.00058 -0.00052 -3.07728 D12 1.08576 -0.00002 0.00009 -0.00040 -0.00036 1.08540 D13 3.12052 0.00007 0.00188 -0.00081 0.00111 3.12162 D14 1.03040 0.00006 0.00200 -0.00083 0.00121 1.03161 D15 -1.09027 0.00007 0.00198 -0.00065 0.00137 -1.08889 D16 1.08399 -0.00002 -0.00088 0.00001 -0.00086 1.08313 D17 -1.00612 -0.00003 -0.00076 -0.00000 -0.00076 -1.00688 D18 -3.12679 -0.00002 -0.00078 0.00018 -0.00059 -3.12739 D19 2.72817 -0.00004 -0.00967 -0.00059 -0.01027 2.71789 D20 -0.50100 -0.00003 -0.00926 -0.00045 -0.00973 -0.51073 D21 -1.43842 -0.00005 -0.01092 -0.00023 -0.01120 -1.44961 D22 1.61560 -0.00005 -0.01051 -0.00010 -0.01066 1.60494 D23 0.54574 -0.00002 -0.00949 -0.00043 -0.00986 0.53588 D24 -2.68343 -0.00001 -0.00909 -0.00029 -0.00932 -2.69275 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.018719 0.001800 NO RMS Displacement 0.003794 0.001200 NO Predicted change in Energy=-1.944110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019971 -0.061051 -0.043117 2 6 0 -0.040888 0.006298 1.492203 3 6 0 1.411055 0.048276 2.060218 4 1 0 1.973821 -0.823669 1.703689 5 1 0 1.430710 0.031528 3.155987 6 1 0 1.950898 0.942859 1.725248 7 5 0 -0.712339 1.279638 2.106816 8 1 0 -1.170263 1.259908 3.214652 9 1 0 -0.702321 2.323843 1.515426 10 1 0 -0.504592 -0.908290 1.889430 11 1 0 -1.033358 -0.123069 -0.457171 12 1 0 0.453858 0.831695 -0.469806 13 1 0 0.536636 -0.937772 -0.400242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536939 0.000000 3 C 2.546332 1.559660 0.000000 4 H 2.758284 2.189207 1.097319 0.000000 5 H 3.513875 2.221354 1.096073 1.770734 0.000000 6 H 2.831832 2.213293 1.097230 1.766809 1.774299 7 B 2.626600 1.565244 2.455041 3.435385 2.692806 8 H 3.698805 2.411194 3.076356 4.063196 2.877051 9 H 2.929569 2.410197 3.152992 4.135700 3.534964 10 H 2.165042 1.099673 2.147996 2.486804 2.496561 11 H 1.096467 2.191300 3.513085 3.768725 4.376123 12 H 1.097075 2.185300 2.816201 3.126436 3.839386 13 H 1.098177 2.192294 2.791194 2.550500 3.792846 6 7 8 9 10 6 H 0.000000 7 B 2.711429 0.000000 8 H 3.472821 1.198910 0.000000 9 H 2.998451 1.200086 2.058712 0.000000 10 H 3.079470 2.208493 2.626863 3.259702 0.000000 11 H 3.847719 2.940182 3.926023 3.160397 2.530356 12 H 2.659275 2.863503 4.049243 2.739416 3.084181 13 H 3.170902 3.572420 4.561881 3.980318 2.515477 11 12 13 11 H 0.000000 12 H 1.767356 0.000000 13 H 1.769708 1.772768 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 1.462023 0.030104 0.078837 2 6 0 0.002587 0.096638 -0.398447 3 6 0 -0.807344 -1.123240 0.138627 4 1 0 -0.323672 -2.056649 -0.175883 5 1 0 -1.836608 -1.138672 -0.237875 6 1 0 -0.847449 -1.131224 1.235095 7 5 0 -0.819413 1.331483 0.101017 8 1 0 -1.772437 1.724668 -0.510975 9 1 0 -0.565148 1.852742 1.151657 10 1 0 -0.023936 0.029567 -1.495753 11 1 0 2.053278 0.864587 -0.316505 12 1 0 1.520692 0.077016 1.173338 13 1 0 1.948747 -0.900471 -0.242288 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5841034 7.3902010 4.6543999 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 117.2846014643 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= 5.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 0.000169 0.000205 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) = -144.568961736 A.U. after 7 cycles NFock= 7 Conv=0.91D-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 -0.000025923 0.000035784 0.000061707 2 6 0.000027507 -0.000105628 0.000070882 3 6 -0.000009705 0.000000126 -0.000036997 4 1 -0.000001743 0.000002114 -0.000004547 5 1 -0.000007079 0.000000305 -0.000001435 6 1 -0.000008936 0.000005387 0.000003319 7 5 -0.000016972 0.000038518 -0.000060058 8 1 -0.000005846 0.000020609 -0.000054740 9 1 0.000012999 0.000016732 0.000063825 10 1 0.000037113 -0.000005692 -0.000010466 11 1 0.000001509 -0.000002383 -0.000017663 12 1 -0.000002151 0.000001687 -0.000007485 13 1 -0.000000772 -0.000007559 -0.000006343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105628 RMS 0.000031913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056960 RMS 0.000021162 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 DE= -2.22D-06 DEPred=-1.94D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 6.0000D-01 7.6169D-02 Trust test= 1.14D+00 RLast= 2.54D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00125 0.00232 0.00244 0.01655 0.03577 Eigenvalues --- 0.04174 0.04862 0.05254 0.05353 0.05415 Eigenvalues --- 0.05555 0.09210 0.14466 0.14937 0.15974 Eigenvalues --- 0.16001 0.16016 0.16020 0.16213 0.16375 Eigenvalues --- 0.17023 0.25775 0.27614 0.27976 0.31639 Eigenvalues --- 0.32525 0.34635 0.34790 0.34805 0.34811 Eigenvalues --- 0.34817 0.34822 0.34968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.42539567D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56183 -0.47921 -0.15478 0.17265 -0.38337 RFO-DIIS coefs: 0.28288 Iteration 1 RMS(Cart)= 0.00485783 RMS(Int)= 0.00002795 Iteration 2 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90439 -0.00003 0.00023 -0.00019 0.00004 2.90443 R2 2.07202 0.00001 0.00000 0.00002 0.00002 2.07205 R3 2.07317 0.00000 0.00000 -0.00001 -0.00001 2.07316 R4 2.07525 0.00001 0.00002 0.00001 0.00003 2.07528 R5 2.94733 -0.00004 -0.00007 0.00007 0.00000 2.94733 R6 2.95788 0.00005 0.00013 -0.00014 -0.00002 2.95787 R7 2.07808 -0.00001 -0.00020 -0.00005 -0.00025 2.07783 R8 2.07363 -0.00000 0.00004 -0.00002 0.00002 2.07365 R9 2.07128 -0.00000 0.00005 0.00001 0.00006 2.07134 R10 2.07346 -0.00000 0.00001 -0.00003 -0.00002 2.07344 R11 2.26561 -0.00005 -0.00001 -0.00017 -0.00018 2.26543 R12 2.26783 -0.00002 0.00027 -0.00025 0.00002 2.26785 A1 1.94672 0.00002 -0.00010 0.00026 0.00016 1.94688 A2 1.93772 0.00000 0.00006 -0.00001 0.00004 1.93776 A3 1.94630 0.00000 -0.00014 -0.00004 -0.00018 1.94611 A4 1.87374 -0.00001 0.00013 -0.00008 0.00004 1.87378 A5 1.87600 -0.00001 -0.00007 -0.00005 -0.00013 1.87587 A6 1.87996 -0.00000 0.00015 -0.00008 0.00007 1.88003 A7 1.93084 0.00001 -0.00053 0.00016 -0.00037 1.93048 A8 2.01943 -0.00005 -0.00084 0.00006 -0.00075 2.01868 A9 1.90724 0.00000 -0.00003 0.00004 0.00003 1.90728 A10 1.80745 0.00002 -0.00161 0.00007 -0.00155 1.80590 A11 1.85812 -0.00001 0.00047 0.00007 0.00053 1.85864 A12 1.93249 0.00003 0.00252 -0.00039 0.00213 1.93462 A13 1.91529 0.00000 -0.00006 -0.00009 -0.00015 1.91514 A14 1.96100 -0.00001 0.00017 0.00000 0.00017 1.96117 A15 1.94850 -0.00001 -0.00001 -0.00000 -0.00002 1.94848 A16 1.87914 0.00001 -0.00026 0.00003 -0.00022 1.87892 A17 1.87165 0.00001 0.00012 0.00005 0.00017 1.87182 A18 1.88477 0.00001 0.00003 0.00001 0.00004 1.88481 A19 2.10981 0.00000 0.00135 -0.00008 0.00127 2.11108 A20 2.10686 0.00005 -0.00183 0.00059 -0.00124 2.10563 A21 2.06333 -0.00006 0.00040 -0.00051 -0.00012 2.06322 D1 3.11030 0.00000 0.00035 -0.00015 0.00020 3.11050 D2 -1.12495 -0.00001 -0.00269 0.00010 -0.00258 -1.12754 D3 1.07000 0.00000 0.00010 -0.00035 -0.00025 1.06974 D4 -1.08392 0.00000 0.00048 -0.00009 0.00038 -1.08354 D5 0.96401 -0.00000 -0.00256 0.00016 -0.00240 0.96162 D6 -3.12422 0.00000 0.00023 -0.00030 -0.00006 -3.12429 D7 1.01264 0.00000 0.00061 -0.00023 0.00038 1.01302 D8 3.06058 -0.00000 -0.00243 0.00001 -0.00241 3.05817 D9 -1.02766 0.00000 0.00037 -0.00044 -0.00007 -1.02774 D10 -0.98726 -0.00001 -0.00055 -0.00007 -0.00063 -0.98789 D11 -3.07728 -0.00002 -0.00029 -0.00006 -0.00036 -3.07764 D12 1.08540 -0.00001 -0.00044 -0.00007 -0.00053 1.08488 D13 3.12162 0.00003 0.00170 -0.00027 0.00143 3.12306 D14 1.03161 0.00003 0.00195 -0.00026 0.00170 1.03332 D15 -1.08889 0.00003 0.00180 -0.00027 0.00154 -1.08735 D16 1.08313 -0.00001 -0.00059 0.00011 -0.00048 1.08265 D17 -1.00688 -0.00001 -0.00033 0.00012 -0.00021 -1.00709 D18 -3.12739 -0.00001 -0.00048 0.00011 -0.00037 -3.12776 D19 2.71789 -0.00001 -0.01116 -0.00025 -0.01141 2.70648 D20 -0.51073 -0.00003 -0.01237 -0.00023 -0.01260 -0.52333 D21 -1.44961 -0.00002 -0.01342 0.00003 -0.01340 -1.46301 D22 1.60494 -0.00003 -0.01463 0.00005 -0.01458 1.59036 D23 0.53588 -0.00001 -0.01266 -0.00002 -0.01268 0.52320 D24 -2.69275 -0.00002 -0.01388 0.00000 -0.01387 -2.70661 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.025915 0.001800 NO RMS Displacement 0.004858 0.001200 NO Predicted change in Energy=-1.126566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021111 -0.061775 -0.042591 2 6 0 -0.041390 0.005024 1.492781 3 6 0 1.410965 0.049410 2.059560 4 1 0 1.974663 -0.821809 1.702696 5 1 0 1.431771 0.032709 3.155342 6 1 0 1.949075 0.944795 1.723986 7 5 0 -0.711591 1.279184 2.107037 8 1 0 -1.180242 1.258350 3.210256 9 1 0 -0.688607 2.325673 1.520044 10 1 0 -0.503605 -0.910204 1.889903 11 1 0 -1.034544 -0.125287 -0.456341 12 1 0 0.451239 0.831768 -0.469244 13 1 0 0.536622 -0.937644 -0.400097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536959 0.000000 3 C 2.546025 1.559661 0.000000 4 H 2.758041 2.189107 1.097329 0.000000 5 H 3.513768 2.221503 1.096107 1.770625 0.000000 6 H 2.831186 2.213273 1.097218 1.766917 1.774341 7 B 2.625992 1.565236 2.453536 3.434184 2.691958 8 H 3.696935 2.411955 3.082205 4.068565 2.885796 9 H 2.930407 2.409366 3.143351 4.127107 3.525321 10 H 2.164986 1.099541 2.148306 2.486901 2.497218 11 H 1.096480 2.191441 3.512945 3.768542 4.376291 12 H 1.097071 2.185345 2.815671 3.126093 3.838953 13 H 1.098191 2.192193 2.790818 2.550121 3.792627 6 7 8 9 10 6 H 0.000000 7 B 2.708817 0.000000 8 H 3.478497 1.198816 0.000000 9 H 2.984257 1.200096 2.058567 0.000000 10 H 3.079641 2.209937 2.627507 3.262196 0.000000 11 H 3.847192 2.940705 3.921685 3.167487 2.530385 12 H 2.658298 2.861744 4.047520 2.736470 3.084115 13 H 3.170226 3.571846 4.561213 3.979619 2.515338 11 12 13 11 H 0.000000 12 H 1.767391 0.000000 13 H 1.769647 1.772820 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 1.461822 0.032195 0.079522 2 6 0 0.002861 0.096753 -0.399546 3 6 0 -0.805955 -1.123663 0.137987 4 1 0 -0.320955 -2.056669 -0.175709 5 1 0 -1.835000 -1.140830 -0.239137 6 1 0 -0.846669 -1.130850 1.234426 7 5 0 -0.821204 1.329555 0.101533 8 1 0 -1.767348 1.730893 -0.515636 9 1 0 -0.575870 1.840150 1.159518 10 1 0 -0.022305 0.029099 -1.496715 11 1 0 2.052768 0.866986 -0.315670 12 1 0 1.519177 0.079800 1.174058 13 1 0 1.949850 -0.898069 -0.240574 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5879534 7.3884973 4.6579676 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 117.2948027785 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= 5.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000374 0.000427 -0.000605 Ang= -0.10 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) = -144.568962723 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000009343 0.000014699 0.000021006 2 6 0.000035667 -0.000018868 0.000024182 3 6 0.000007197 -0.000011075 -0.000020540 4 1 -0.000001188 -0.000002788 0.000002002 5 1 -0.000003954 0.000001532 -0.000000666 6 1 -0.000008402 -0.000000966 0.000001663 7 5 -0.000001824 -0.000001890 -0.000036845 8 1 -0.000004293 0.000019017 -0.000013286 9 1 -0.000014058 -0.000000108 0.000035146 10 1 -0.000003697 0.000006167 0.000003559 11 1 0.000002075 -0.000001176 -0.000005548 12 1 0.000001012 -0.000000875 -0.000005559 13 1 0.000000807 -0.000003670 -0.000005113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036845 RMS 0.000013576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040689 RMS 0.000010210 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 DE= -9.87D-07 DEPred=-1.13D-06 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 6.0000D-01 9.8257D-02 Trust test= 8.76D-01 RLast= 3.28D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00150 0.00232 0.00248 0.01743 0.03529 Eigenvalues --- 0.04121 0.04663 0.05243 0.05353 0.05409 Eigenvalues --- 0.05557 0.08924 0.12991 0.14419 0.15907 Eigenvalues --- 0.16001 0.16019 0.16022 0.16052 0.16357 Eigenvalues --- 0.17004 0.25631 0.27255 0.27843 0.31631 Eigenvalues --- 0.32213 0.34628 0.34793 0.34798 0.34811 Eigenvalues --- 0.34819 0.34824 0.34958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-7.70845870D-08. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.01729 0.17426 -0.24323 0.08466 -0.04053 RFO-DIIS coefs: 0.00755 0.00000 Iteration 1 RMS(Cart)= 0.00037867 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90443 -0.00001 0.00002 -0.00002 0.00000 2.90443 R2 2.07205 0.00000 0.00000 -0.00000 0.00000 2.07205 R3 2.07316 0.00000 0.00001 -0.00000 0.00001 2.07317 R4 2.07528 0.00000 0.00000 0.00001 0.00002 2.07530 R5 2.94733 -0.00001 -0.00019 0.00004 -0.00015 2.94719 R6 2.95787 0.00002 0.00007 0.00005 0.00011 2.95798 R7 2.07783 -0.00000 0.00005 -0.00003 0.00002 2.07785 R8 2.07365 0.00000 0.00001 -0.00001 0.00000 2.07365 R9 2.07134 -0.00000 0.00001 -0.00001 -0.00000 2.07134 R10 2.07344 -0.00001 0.00002 -0.00003 -0.00001 2.07343 R11 2.26543 -0.00001 0.00000 -0.00005 -0.00005 2.26538 R12 2.26785 -0.00002 0.00007 -0.00013 -0.00006 2.26779 A1 1.94688 0.00001 0.00003 0.00005 0.00007 1.94695 A2 1.93776 0.00001 0.00003 -0.00000 0.00003 1.93779 A3 1.94611 0.00000 -0.00002 0.00003 0.00001 1.94613 A4 1.87378 -0.00001 -0.00002 -0.00001 -0.00004 1.87375 A5 1.87587 -0.00001 -0.00001 -0.00004 -0.00005 1.87582 A6 1.88003 -0.00000 -0.00001 -0.00003 -0.00004 1.87998 A7 1.93048 -0.00001 -0.00000 0.00000 -0.00000 1.93047 A8 2.01868 -0.00002 -0.00028 0.00001 -0.00027 2.01841 A9 1.90728 0.00001 -0.00007 0.00004 -0.00003 1.90725 A10 1.80590 0.00003 0.00058 0.00002 0.00060 1.80650 A11 1.85864 -0.00000 -0.00003 0.00006 0.00002 1.85867 A12 1.93462 -0.00001 -0.00016 -0.00012 -0.00028 1.93434 A13 1.91514 0.00000 0.00008 -0.00001 0.00007 1.91521 A14 1.96117 -0.00000 -0.00004 -0.00004 -0.00007 1.96110 A15 1.94848 -0.00001 0.00003 -0.00007 -0.00005 1.94844 A16 1.87892 0.00000 -0.00000 0.00003 0.00003 1.87894 A17 1.87182 0.00001 -0.00001 0.00007 0.00006 1.87188 A18 1.88481 0.00000 -0.00006 0.00003 -0.00003 1.88478 A19 2.11108 0.00001 0.00014 -0.00009 0.00005 2.11114 A20 2.10563 0.00004 -0.00009 0.00037 0.00028 2.10591 A21 2.06322 -0.00004 -0.00004 -0.00027 -0.00031 2.06291 D1 3.11050 -0.00001 0.00007 -0.00002 0.00005 3.11055 D2 -1.12754 0.00001 0.00064 0.00001 0.00065 -1.12688 D3 1.06974 -0.00000 0.00016 -0.00012 0.00004 1.06978 D4 -1.08354 -0.00001 0.00008 -0.00000 0.00008 -1.08346 D5 0.96162 0.00001 0.00065 0.00003 0.00068 0.96230 D6 -3.12429 -0.00000 0.00016 -0.00010 0.00007 -3.12422 D7 1.01302 -0.00001 0.00008 -0.00002 0.00005 1.01307 D8 3.05817 0.00001 0.00065 0.00001 0.00065 3.05882 D9 -1.02774 -0.00000 0.00016 -0.00012 0.00004 -1.02770 D10 -0.98789 -0.00001 0.00001 -0.00011 -0.00010 -0.98800 D11 -3.07764 -0.00001 -0.00002 -0.00012 -0.00014 -3.07777 D12 1.08488 -0.00000 0.00007 -0.00008 -0.00002 1.08486 D13 3.12306 0.00000 -0.00002 -0.00013 -0.00015 3.12291 D14 1.03332 0.00000 -0.00005 -0.00014 -0.00019 1.03313 D15 -1.08735 0.00001 0.00003 -0.00010 -0.00007 -1.08742 D16 1.08265 -0.00000 -0.00010 -0.00002 -0.00012 1.08253 D17 -1.00709 -0.00000 -0.00012 -0.00003 -0.00015 -1.00724 D18 -3.12776 0.00000 -0.00004 0.00001 -0.00003 -3.12779 D19 2.70648 -0.00000 -0.00052 -0.00010 -0.00062 2.70586 D20 -0.52333 -0.00000 -0.00033 0.00002 -0.00031 -0.52365 D21 -1.46301 -0.00001 -0.00026 -0.00008 -0.00035 -1.46336 D22 1.59036 -0.00001 -0.00008 0.00004 -0.00004 1.59032 D23 0.52320 0.00000 -0.00007 -0.00006 -0.00013 0.52308 D24 -2.70661 0.00000 0.00011 0.00007 0.00018 -2.70643 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001418 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-3.491435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.537 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5597 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5652 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0973 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0972 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1988 -DE/DX = 0.0 ! ! R12 R(7,9) 1.2001 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.5477 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.0254 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.5042 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.3599 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.4793 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.7177 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6081 -DE/DX = 0.0 ! ! A8 A(1,2,7) 115.6619 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.279 -DE/DX = 0.0 ! ! A10 A(3,2,7) 103.4704 -DE/DX = 0.0 ! ! A11 A(3,2,10) 106.4924 -DE/DX = 0.0 ! ! A12 A(7,2,10) 110.8456 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.7296 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.3667 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.6399 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.654 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.2475 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.9914 -DE/DX = 0.0 ! ! A19 A(2,7,8) 120.9562 -DE/DX = 0.0 ! ! A20 A(2,7,9) 120.6435 -DE/DX = 0.0 ! ! A21 A(8,7,9) 118.2135 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 178.2183 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) -64.6031 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 61.2918 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -62.0821 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 55.0966 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -179.0086 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 58.0415 -DE/DX = 0.0 ! ! D8 D(13,1,2,7) 175.2202 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -58.8849 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -56.6022 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -176.3356 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 62.1589 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 178.9381 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 59.2046 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -62.3008 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) 62.0315 -DE/DX = 0.0 ! ! D17 D(10,2,3,5) -57.7019 -DE/DX = 0.0 ! ! D18 D(10,2,3,6) -179.2074 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 155.0699 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) -29.9848 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -83.8244 -DE/DX = 0.0 ! ! D22 D(3,2,7,9) 91.1209 -DE/DX = 0.0 ! ! D23 D(10,2,7,8) 29.9774 -DE/DX = 0.0 ! ! D24 D(10,2,7,9) -155.0773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021111 -0.061775 -0.042591 2 6 0 -0.041390 0.005024 1.492781 3 6 0 1.410965 0.049410 2.059560 4 1 0 1.974663 -0.821809 1.702696 5 1 0 1.431771 0.032709 3.155342 6 1 0 1.949075 0.944795 1.723986 7 5 0 -0.711591 1.279184 2.107037 8 1 0 -1.180242 1.258350 3.210256 9 1 0 -0.688607 2.325673 1.520044 10 1 0 -0.503605 -0.910204 1.889903 11 1 0 -1.034544 -0.125287 -0.456341 12 1 0 0.451239 0.831768 -0.469244 13 1 0 0.536622 -0.937644 -0.400097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536959 0.000000 3 C 2.546025 1.559661 0.000000 4 H 2.758041 2.189107 1.097329 0.000000 5 H 3.513768 2.221503 1.096107 1.770625 0.000000 6 H 2.831186 2.213273 1.097218 1.766917 1.774341 7 B 2.625992 1.565236 2.453536 3.434184 2.691958 8 H 3.696935 2.411955 3.082205 4.068565 2.885796 9 H 2.930407 2.409366 3.143351 4.127107 3.525321 10 H 2.164986 1.099541 2.148306 2.486901 2.497218 11 H 1.096480 2.191441 3.512945 3.768542 4.376291 12 H 1.097071 2.185345 2.815671 3.126093 3.838953 13 H 1.098191 2.192193 2.790818 2.550121 3.792627 6 7 8 9 10 6 H 0.000000 7 B 2.708817 0.000000 8 H 3.478497 1.198816 0.000000 9 H 2.984257 1.200096 2.058567 0.000000 10 H 3.079641 2.209937 2.627507 3.262196 0.000000 11 H 3.847192 2.940705 3.921685 3.167487 2.530385 12 H 2.658298 2.861744 4.047520 2.736470 3.084115 13 H 3.170226 3.571846 4.561213 3.979619 2.515338 11 12 13 11 H 0.000000 12 H 1.767391 0.000000 13 H 1.769647 1.772820 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 1.461822 0.032195 0.079522 2 6 0 0.002861 0.096753 -0.399546 3 6 0 -0.805955 -1.123663 0.137987 4 1 0 -0.320955 -2.056669 -0.175709 5 1 0 -1.835000 -1.140830 -0.239137 6 1 0 -0.846669 -1.130850 1.234426 7 5 0 -0.821204 1.329555 0.101533 8 1 0 -1.767348 1.730893 -0.515636 9 1 0 -0.575870 1.840150 1.159518 10 1 0 -0.022305 0.029099 -1.496715 11 1 0 2.052768 0.866986 -0.315670 12 1 0 1.519177 0.079800 1.174058 13 1 0 1.949850 -0.898069 -0.240574 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5879534 7.3884973 4.6579676 ********************************************************************** 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 -- -10.18586 -10.17281 -10.17118 -6.74951 -0.77935 Alpha occ. eigenvalues -- -0.68195 -0.58803 -0.49006 -0.44497 -0.41389 Alpha occ. eigenvalues -- -0.40267 -0.38446 -0.35102 -0.33795 -0.31226 Alpha occ. eigenvalues -- -0.29438 Alpha virt. eigenvalues -- -0.03865 0.09664 0.14312 0.14872 0.15946 Alpha virt. eigenvalues -- 0.16511 0.17926 0.18441 0.19349 0.20691 Alpha virt. eigenvalues -- 0.24003 0.24402 0.28664 0.43171 0.44820 Alpha virt. eigenvalues -- 0.47578 0.50268 0.52291 0.54649 0.63338 Alpha virt. eigenvalues -- 0.64719 0.71463 0.73052 0.78900 0.80454 Alpha virt. eigenvalues -- 0.83807 0.88564 0.88800 0.90335 0.92143 Alpha virt. eigenvalues -- 0.92835 0.95621 0.95895 0.98301 1.01640 Alpha virt. eigenvalues -- 1.11709 1.26476 1.28999 1.39813 1.47874 Alpha virt. eigenvalues -- 1.56936 1.64211 1.65397 1.75850 1.78283 Alpha virt. eigenvalues -- 1.82671 1.93160 1.99965 2.07821 2.09708 Alpha virt. eigenvalues -- 2.10680 2.23648 2.25384 2.38899 2.45744 Alpha virt. eigenvalues -- 2.46991 2.61056 2.69395 3.51158 4.16344 Alpha virt. eigenvalues -- 4.28212 4.52160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089554 0.379571 -0.046917 -0.004974 0.005014 -0.004751 2 C 0.379571 4.841120 0.354933 -0.031192 -0.030614 -0.035822 3 C -0.046917 0.354933 5.117928 0.374456 0.370419 0.373751 4 H -0.004974 -0.031192 0.374456 0.565112 -0.030307 -0.033059 5 H 0.005014 -0.030614 0.370419 -0.030307 0.567730 -0.031744 6 H -0.004751 -0.035822 0.373751 -0.033059 -0.031744 0.574518 7 B -0.033388 0.443076 -0.020402 0.005038 -0.003056 -0.006632 8 H 0.002754 -0.027277 0.000227 -0.000088 0.001580 -0.000158 9 H -0.006225 -0.030548 -0.000624 -0.000072 -0.000134 0.001684 10 H -0.048333 0.371863 -0.036259 -0.006047 -0.003288 0.005816 11 H 0.373935 -0.029854 0.004732 -0.000020 -0.000164 -0.000017 12 H 0.373430 -0.035626 -0.004173 -0.000655 -0.000024 0.004957 13 H 0.366824 -0.031422 -0.006708 0.006408 -0.000088 -0.000379 7 8 9 10 11 12 1 C -0.033388 0.002754 -0.006225 -0.048333 0.373935 0.373430 2 C 0.443076 -0.027277 -0.030548 0.371863 -0.029854 -0.035626 3 C -0.020402 0.000227 -0.000624 -0.036259 0.004732 -0.004173 4 H 0.005038 -0.000088 -0.000072 -0.006047 -0.000020 -0.000655 5 H -0.003056 0.001580 -0.000134 -0.003288 -0.000164 -0.000024 6 H -0.006632 -0.000158 0.001684 0.005816 -0.000017 0.004957 7 B 3.740246 0.393744 0.401810 -0.036912 -0.004105 -0.005661 8 H 0.393744 0.697137 -0.032473 -0.004209 0.000012 -0.000033 9 H 0.401810 -0.032473 0.690750 0.003253 0.000256 0.003903 10 H -0.036912 -0.004209 0.003253 0.625997 -0.002117 0.005612 11 H -0.004105 0.000012 0.000256 -0.002117 0.580317 -0.030059 12 H -0.005661 -0.000033 0.003903 0.005612 -0.030059 0.578037 13 H 0.005506 -0.000113 0.000122 -0.003594 -0.033419 -0.033170 13 1 C 0.366824 2 C -0.031422 3 C -0.006708 4 H 0.006408 5 H -0.000088 6 H -0.000379 7 B 0.005506 8 H -0.000113 9 H 0.000122 10 H -0.003594 11 H -0.033419 12 H -0.033170 13 H 0.595993 Mulliken charges: 1 1 C -0.446494 2 C -0.138207 3 C -0.481364 4 H 0.155399 5 H 0.154675 6 H 0.151836 7 B 0.120735 8 H -0.031102 9 H -0.031701 10 H 0.128218 11 H 0.140502 12 H 0.143462 13 H 0.134040 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028490 2 C -0.009989 3 C -0.019454 7 B 0.057933 Electronic spatial extent (au): = 340.1168 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2296 Y= -0.6348 Z= -0.2193 Tot= 0.7098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7128 YY= -28.6511 ZZ= -28.0891 XY= 1.4524 XZ= -0.3990 YZ= -0.6649 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2285 YY= -0.1667 ZZ= 0.3952 XY= 1.4524 XZ= -0.3990 YZ= -0.6649 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5997 YYY= -8.3753 ZZZ= -0.7069 XYY= 5.0388 XXY= -4.2778 XXZ= -0.0983 XZZ= 1.6056 YZZ= -3.1607 YYZ= -2.7241 XYZ= -0.2023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.7653 YYYY= -202.9384 ZZZZ= -68.0513 XXXY= 11.1519 XXXZ= -1.2262 YYYX= 11.0061 YYYZ= -4.2162 ZZZX= 0.4853 ZZZY= -2.5637 XXYY= -75.7333 XXZZ= -49.9660 YYZZ= -47.5670 XXYZ= 0.4286 YYXZ= -0.2051 ZZXY= 3.1176 N-N= 1.172948027785D+02 E-N=-5.674813476815D+02 KE= 1.430689763883D+02 B after Tr= 0.027875 0.020189 0.010145 Rot= 0.999993 -0.003079 0.001150 0.001777 Ang= -0.43 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 B,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,7,B8,2,A7,3,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=1.53695868 B2=1.55966083 B3=1.0973287 B4=1.09610686 B5=1.09721788 B6=1.56523571 B7=1.19881554 B8=1.20009572 B9=1.09954074 B10=1.09648029 B11=1.09707149 B12=1.09819097 A1=110.60809119 A2=109.72959834 A3=112.36670889 A4=111.63988322 A5=103.47035414 A6=120.95624706 A7=120.64348438 A8=106.49242886 A9=111.54773552 A10=111.02543524 A11=111.50415886 D1=-56.6021847 D2=-176.33563905 D3=62.15889097 D4=178.93807495 D5=-83.82438941 D6=91.12087504 D7=62.03153363 D8=178.2182559 D9=-62.08208582 D10=58.0415275 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C3H9B1\BESSELMAN\25-Jul-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H9B\\0,1\C,-0.0211 107149,-0.0617747354,-0.0425911156\C,-0.0413899611,0.0050237575,1.4927 813814\C,1.4109646094,0.0494098408,2.059559974\H,1.9746633731,-0.82180 8841,1.7026958561\H,1.4317706251,0.0327088308,3.1553420837\H,1.9490754 915,0.9447947135,1.7239862972\B,-0.7115907835,1.2791835679,2.107037399 8\H,-1.1802416223,1.2583502491,3.2102559038\H,-0.6886073068,2.32567295 7,1.520043835\H,-0.503605144,-0.910203734,1.8899030299\H,-1.0345437777 ,-0.1252869702,-0.4563406113\H,0.4512393419,0.8317681584,-0.4692436477 \H,0.5366221369,-0.9376440007,-0.4000970529\\Version=ES64L-G16RevC.01\ State=1-A\HF=-144.5689627\RMSD=7.409e-09\RMSF=1.358e-05\Dipole=0.15695 87,-0.2236576,-0.0576049\Quadrupole=0.7642573,-0.4438272,-0.3204302,0. 6345494,0.7629024,-0.3703145\PG=C01 [X(C3H9B1)]\\@ The archive entry for this job was punched. WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 11 minutes 29.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 13:05:43 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-13362/509744/Gau-9721.chk" ----- C3H9B ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0211107149,-0.0617747354,-0.0425911156 C,0,-0.0413899611,0.0050237575,1.4927813814 C,0,1.4109646094,0.0494098408,2.059559974 H,0,1.9746633731,-0.821808841,1.7026958561 H,0,1.4317706251,0.0327088308,3.1553420837 H,0,1.9490754915,0.9447947135,1.7239862972 B,0,-0.7115907835,1.2791835679,2.1070373998 H,0,-1.1802416223,1.2583502491,3.2102559038 H,0,-0.6886073068,2.325672957,1.520043835 H,0,-0.503605144,-0.910203734,1.8899030299 H,0,-1.0345437777,-0.1252869702,-0.4563406113 H,0,0.4512393419,0.8317681584,-0.4692436477 H,0,0.5366221369,-0.9376440007,-0.4000970529 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.537 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0965 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0982 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5597 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5652 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0973 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0961 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0972 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1988 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.2001 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 111.5477 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.0254 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.5042 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.3599 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.4793 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.7177 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6081 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 115.6619 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 109.279 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 103.4704 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 106.4924 calculate D2E/DX2 analytically ! ! A12 A(7,2,10) 110.8456 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.7296 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 112.3667 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.6399 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.654 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.2475 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.9914 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 120.9562 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 120.6435 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 118.2135 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 178.2183 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) -64.6031 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) 61.2918 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -62.0821 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 55.0966 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) -179.0086 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 58.0415 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,7) 175.2202 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,10) -58.8849 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -56.6022 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -176.3356 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 62.1589 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 178.9381 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 59.2046 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -62.3008 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,4) 62.0315 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,5) -57.7019 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,6) -179.2074 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 155.0699 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) -29.9848 calculate D2E/DX2 analytically ! ! D21 D(3,2,7,8) -83.8244 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,9) 91.1209 calculate D2E/DX2 analytically ! ! D23 D(10,2,7,8) 29.9774 calculate D2E/DX2 analytically ! ! D24 D(10,2,7,9) -155.0773 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 -0.021111 -0.061775 -0.042591 2 6 0 -0.041390 0.005024 1.492781 3 6 0 1.410965 0.049410 2.059560 4 1 0 1.974663 -0.821809 1.702696 5 1 0 1.431771 0.032709 3.155342 6 1 0 1.949075 0.944795 1.723986 7 5 0 -0.711591 1.279184 2.107037 8 1 0 -1.180242 1.258350 3.210256 9 1 0 -0.688607 2.325673 1.520044 10 1 0 -0.503605 -0.910204 1.889903 11 1 0 -1.034544 -0.125287 -0.456341 12 1 0 0.451239 0.831768 -0.469244 13 1 0 0.536622 -0.937644 -0.400097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536959 0.000000 3 C 2.546025 1.559661 0.000000 4 H 2.758041 2.189107 1.097329 0.000000 5 H 3.513768 2.221503 1.096107 1.770625 0.000000 6 H 2.831186 2.213273 1.097218 1.766917 1.774341 7 B 2.625992 1.565236 2.453536 3.434184 2.691958 8 H 3.696935 2.411955 3.082205 4.068565 2.885796 9 H 2.930407 2.409366 3.143351 4.127107 3.525321 10 H 2.164986 1.099541 2.148306 2.486901 2.497218 11 H 1.096480 2.191441 3.512945 3.768542 4.376291 12 H 1.097071 2.185345 2.815671 3.126093 3.838953 13 H 1.098191 2.192193 2.790818 2.550121 3.792627 6 7 8 9 10 6 H 0.000000 7 B 2.708817 0.000000 8 H 3.478497 1.198816 0.000000 9 H 2.984257 1.200096 2.058567 0.000000 10 H 3.079641 2.209937 2.627507 3.262196 0.000000 11 H 3.847192 2.940705 3.921685 3.167487 2.530385 12 H 2.658298 2.861744 4.047520 2.736470 3.084115 13 H 3.170226 3.571846 4.561213 3.979619 2.515338 11 12 13 11 H 0.000000 12 H 1.767391 0.000000 13 H 1.769647 1.772820 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 1.461822 0.032195 0.079522 2 6 0 0.002861 0.096753 -0.399546 3 6 0 -0.805955 -1.123663 0.137987 4 1 0 -0.320955 -2.056669 -0.175709 5 1 0 -1.835000 -1.140830 -0.239137 6 1 0 -0.846669 -1.130850 1.234426 7 5 0 -0.821204 1.329555 0.101533 8 1 0 -1.767348 1.730893 -0.515636 9 1 0 -0.575870 1.840150 1.159518 10 1 0 -0.022305 0.029099 -1.496715 11 1 0 2.052768 0.866986 -0.315670 12 1 0 1.519177 0.079800 1.174058 13 1 0 1.949850 -0.898069 -0.240574 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5879534 7.3884973 4.6579676 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 117.2948027785 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= 5.71D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/509744/Gau-9721.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) = -144.568962723 A.U. after 1 cycles NFock= 1 Conv=0.30D-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= 3.05D+01 1.84D+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= 8.95D-01 1.70D-01. 39 vectors produced by pass 2 Test12= 2.36D-15 2.38D-09 XBig12= 4.95D-03 1.25D-02. 39 vectors produced by pass 3 Test12= 2.36D-15 2.38D-09 XBig12= 5.15D-06 3.89D-04. 39 vectors produced by pass 4 Test12= 2.36D-15 2.38D-09 XBig12= 2.14D-09 8.57D-06. 8 vectors produced by pass 5 Test12= 2.36D-15 2.38D-09 XBig12= 7.62D-13 1.56D-07. 1 vectors produced by pass 6 Test12= 2.36D-15 2.38D-09 XBig12= 2.87D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 204 with 42 vectors. Isotropic polarizability for W= 0.000000 44.77 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 -- -10.18586 -10.17281 -10.17118 -6.74951 -0.77935 Alpha occ. eigenvalues -- -0.68195 -0.58803 -0.49006 -0.44497 -0.41389 Alpha occ. eigenvalues -- -0.40267 -0.38446 -0.35102 -0.33795 -0.31226 Alpha occ. eigenvalues -- -0.29438 Alpha virt. eigenvalues -- -0.03865 0.09664 0.14312 0.14872 0.15946 Alpha virt. eigenvalues -- 0.16511 0.17926 0.18441 0.19349 0.20691 Alpha virt. eigenvalues -- 0.24003 0.24402 0.28664 0.43171 0.44820 Alpha virt. eigenvalues -- 0.47578 0.50268 0.52291 0.54649 0.63338 Alpha virt. eigenvalues -- 0.64719 0.71463 0.73052 0.78900 0.80454 Alpha virt. eigenvalues -- 0.83807 0.88564 0.88800 0.90335 0.92143 Alpha virt. eigenvalues -- 0.92835 0.95621 0.95895 0.98301 1.01640 Alpha virt. eigenvalues -- 1.11709 1.26476 1.28999 1.39813 1.47874 Alpha virt. eigenvalues -- 1.56936 1.64211 1.65397 1.75850 1.78283 Alpha virt. eigenvalues -- 1.82671 1.93160 1.99965 2.07821 2.09708 Alpha virt. eigenvalues -- 2.10680 2.23647 2.25384 2.38899 2.45744 Alpha virt. eigenvalues -- 2.46991 2.61056 2.69395 3.51158 4.16344 Alpha virt. eigenvalues -- 4.28212 4.52160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089555 0.379571 -0.046917 -0.004974 0.005014 -0.004751 2 C 0.379571 4.841120 0.354933 -0.031192 -0.030614 -0.035822 3 C -0.046917 0.354933 5.117928 0.374456 0.370419 0.373751 4 H -0.004974 -0.031192 0.374456 0.565112 -0.030307 -0.033059 5 H 0.005014 -0.030614 0.370419 -0.030307 0.567730 -0.031744 6 H -0.004751 -0.035822 0.373751 -0.033059 -0.031744 0.574518 7 B -0.033388 0.443076 -0.020402 0.005038 -0.003056 -0.006632 8 H 0.002754 -0.027277 0.000227 -0.000088 0.001580 -0.000158 9 H -0.006225 -0.030548 -0.000624 -0.000072 -0.000134 0.001684 10 H -0.048333 0.371863 -0.036259 -0.006047 -0.003288 0.005816 11 H 0.373935 -0.029854 0.004732 -0.000020 -0.000164 -0.000017 12 H 0.373430 -0.035626 -0.004173 -0.000655 -0.000024 0.004957 13 H 0.366824 -0.031422 -0.006708 0.006408 -0.000088 -0.000379 7 8 9 10 11 12 1 C -0.033388 0.002754 -0.006225 -0.048333 0.373935 0.373430 2 C 0.443076 -0.027277 -0.030548 0.371863 -0.029854 -0.035626 3 C -0.020402 0.000227 -0.000624 -0.036259 0.004732 -0.004173 4 H 0.005038 -0.000088 -0.000072 -0.006047 -0.000020 -0.000655 5 H -0.003056 0.001580 -0.000134 -0.003288 -0.000164 -0.000024 6 H -0.006632 -0.000158 0.001684 0.005816 -0.000017 0.004957 7 B 3.740246 0.393744 0.401810 -0.036912 -0.004105 -0.005661 8 H 0.393744 0.697137 -0.032473 -0.004209 0.000012 -0.000033 9 H 0.401810 -0.032473 0.690750 0.003253 0.000256 0.003903 10 H -0.036912 -0.004209 0.003253 0.625997 -0.002117 0.005612 11 H -0.004105 0.000012 0.000256 -0.002117 0.580317 -0.030059 12 H -0.005661 -0.000033 0.003903 0.005612 -0.030059 0.578037 13 H 0.005506 -0.000113 0.000122 -0.003594 -0.033419 -0.033170 13 1 C 0.366824 2 C -0.031422 3 C -0.006708 4 H 0.006408 5 H -0.000088 6 H -0.000379 7 B 0.005506 8 H -0.000113 9 H 0.000122 10 H -0.003594 11 H -0.033419 12 H -0.033170 13 H 0.595993 Mulliken charges: 1 1 C -0.446494 2 C -0.138207 3 C -0.481364 4 H 0.155399 5 H 0.154675 6 H 0.151836 7 B 0.120735 8 H -0.031102 9 H -0.031701 10 H 0.128218 11 H 0.140502 12 H 0.143462 13 H 0.134040 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028490 2 C -0.009989 3 C -0.019454 7 B 0.057933 APT charges: 1 1 C 0.117965 2 C -0.181204 3 C 0.084087 4 H -0.027116 5 H -0.020270 6 H -0.019775 7 B 0.594455 8 H -0.198225 9 H -0.189548 10 H -0.053936 11 H -0.034700 12 H -0.023810 13 H -0.047924 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011531 2 C -0.235140 3 C 0.016927 7 B 0.206682 Electronic spatial extent (au): = 340.1168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2296 Y= -0.6348 Z= -0.2193 Tot= 0.7098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7128 YY= -28.6511 ZZ= -28.0891 XY= 1.4524 XZ= -0.3990 YZ= -0.6649 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2285 YY= -0.1667 ZZ= 0.3952 XY= 1.4524 XZ= -0.3990 YZ= -0.6649 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5997 YYY= -8.3753 ZZZ= -0.7069 XYY= 5.0388 XXY= -4.2778 XXZ= -0.0983 XZZ= 1.6056 YZZ= -3.1607 YYZ= -2.7241 XYZ= -0.2023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -229.7653 YYYY= -202.9384 ZZZZ= -68.0513 XXXY= 11.1519 XXXZ= -1.2262 YYYX= 11.0061 YYYZ= -4.2162 ZZZX= 0.4853 ZZZY= -2.5637 XXYY= -75.7333 XXZZ= -49.9660 YYZZ= -47.5670 XXYZ= 0.4286 YYXZ= -0.2051 ZZXY= 3.1176 N-N= 1.172948027785D+02 E-N=-5.674813494563D+02 KE= 1.430689769805D+02 Exact polarizability: 45.999 -2.338 47.117 1.356 1.577 41.205 Approx polarizability: 56.938 -2.368 60.782 1.675 1.879 57.503 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 --- -9.0033 -3.9241 -0.0013 -0.0009 -0.0009 2.1611 Low frequencies --- 168.9665 204.0433 221.8354 Diagonal vibrational polarizability: 1.9088054 3.2802404 1.6701014 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 -- 168.9659 204.0432 221.8351 Red. masses -- 1.0841 1.1781 1.3924 Frc consts -- 0.0182 0.0289 0.0404 IR Inten -- 0.6723 0.1954 0.3784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 -0.01 -0.03 -0.06 0.03 -0.01 2 6 -0.02 -0.00 0.04 0.03 0.01 -0.04 -0.07 -0.04 0.01 3 6 -0.00 -0.04 -0.03 -0.03 0.07 0.02 0.03 -0.09 0.03 4 1 0.12 -0.02 0.09 0.23 0.03 0.50 0.15 -0.06 0.11 5 1 0.06 -0.11 -0.19 0.13 -0.17 -0.40 0.06 -0.22 -0.04 6 1 -0.18 -0.01 -0.03 -0.48 0.37 0.01 -0.04 -0.02 0.02 7 5 0.02 0.05 -0.00 -0.02 -0.07 0.04 0.08 0.09 -0.03 8 1 -0.31 -0.35 0.25 -0.01 -0.01 0.07 0.34 0.46 -0.19 9 1 0.40 0.52 -0.32 -0.09 -0.23 0.14 0.02 -0.08 0.07 10 1 -0.04 0.04 0.04 0.03 -0.02 -0.03 -0.06 -0.04 0.01 11 1 -0.05 0.08 0.12 0.02 0.01 0.01 -0.18 0.26 0.30 12 1 0.01 -0.16 0.01 0.03 -0.06 -0.03 -0.08 -0.35 0.01 13 1 0.03 0.06 -0.13 0.03 0.01 -0.08 0.09 0.22 -0.33 4 5 6 A A A Frequencies -- 247.9858 338.7715 385.5288 Red. masses -- 1.2866 2.0890 1.8676 Frc consts -- 0.0466 0.1413 0.1635 IR Inten -- 0.4558 0.2401 0.1308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.00 0.02 0.17 0.01 0.13 0.02 -0.06 2 6 -0.05 -0.02 0.02 0.03 -0.13 -0.04 0.03 -0.02 0.20 3 6 0.01 -0.09 -0.04 -0.15 -0.00 -0.01 -0.09 -0.05 -0.02 4 1 0.19 -0.04 0.07 -0.39 -0.12 -0.04 -0.13 -0.04 -0.09 5 1 0.08 -0.22 -0.21 -0.17 0.24 0.01 -0.03 0.10 -0.21 6 1 -0.17 -0.06 -0.05 -0.14 -0.01 -0.01 -0.30 -0.20 -0.03 7 5 0.06 0.07 0.03 0.13 -0.11 0.02 -0.06 0.04 -0.02 8 1 0.13 0.23 0.05 0.06 -0.04 0.18 0.15 -0.01 -0.37 9 1 0.16 0.03 0.03 0.34 -0.15 -0.00 -0.39 0.16 -0.01 10 1 -0.05 0.01 0.02 0.04 -0.15 -0.04 0.01 0.03 0.19 11 1 0.02 -0.20 -0.41 -0.21 0.34 0.01 -0.02 0.05 -0.23 12 1 0.01 0.53 -0.03 -0.04 0.25 0.01 0.45 0.01 -0.08 13 1 -0.14 -0.16 0.40 0.32 0.31 0.07 0.09 0.05 -0.23 7 8 9 A A A Frequencies -- 776.2502 849.6176 890.3039 Red. masses -- 2.1833 1.4098 1.9651 Frc consts -- 0.7751 0.5996 0.9177 IR Inten -- 1.3063 9.4590 22.8973 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.00 0.04 -0.05 0.01 0.03 0.01 0.05 -0.02 2 6 -0.00 0.02 -0.10 -0.01 -0.00 0.10 0.03 0.18 -0.02 3 6 -0.08 -0.11 0.03 0.05 0.08 0.00 -0.13 -0.07 0.10 4 1 -0.10 -0.13 0.06 0.11 0.18 -0.20 0.28 0.26 -0.26 5 1 -0.10 -0.13 0.09 0.10 0.12 -0.15 -0.07 -0.33 -0.04 6 1 -0.03 -0.05 0.03 -0.07 -0.18 -0.01 -0.14 -0.48 0.09 7 5 -0.15 0.13 -0.04 -0.03 -0.06 -0.11 0.11 -0.06 -0.05 8 1 -0.33 0.48 0.45 -0.12 0.25 0.26 0.01 -0.31 -0.05 9 1 0.20 -0.21 0.06 0.40 -0.39 -0.04 -0.04 -0.21 0.05 10 1 0.12 -0.19 -0.09 0.14 -0.30 0.11 -0.15 -0.07 0.00 11 1 0.29 -0.04 0.11 -0.09 -0.04 -0.14 0.27 -0.06 0.14 12 1 0.12 -0.05 0.05 0.28 -0.07 0.01 -0.15 -0.07 -0.01 13 1 0.14 -0.03 0.05 -0.24 -0.01 -0.21 -0.17 -0.05 0.00 10 11 12 A A A Frequencies -- 944.0140 979.3304 1000.6926 Red. masses -- 1.2217 1.3062 1.6937 Frc consts -- 0.6415 0.7381 0.9993 IR Inten -- 3.3152 7.9274 21.0606 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.07 0.03 -0.09 0.01 -0.13 0.01 -0.01 2 6 -0.03 0.04 -0.00 -0.03 -0.06 -0.01 0.13 0.01 -0.02 3 6 -0.08 -0.01 -0.05 -0.02 0.08 -0.00 0.00 -0.09 0.02 4 1 0.15 0.04 0.15 0.32 0.33 -0.20 -0.17 -0.20 0.09 5 1 -0.19 -0.40 0.30 -0.01 -0.24 -0.02 0.01 0.12 0.01 6 1 0.30 0.27 -0.03 0.08 -0.16 -0.01 -0.05 0.03 0.02 7 5 0.03 -0.05 -0.02 0.02 0.08 -0.00 0.06 0.14 -0.02 8 1 0.05 -0.05 -0.05 -0.15 -0.14 0.11 -0.30 -0.28 0.26 9 1 0.09 -0.04 -0.04 -0.23 -0.07 0.13 -0.39 -0.18 0.24 10 1 0.27 0.31 -0.03 -0.05 -0.26 0.01 0.45 -0.14 -0.02 11 1 -0.18 -0.00 -0.20 -0.36 0.15 -0.06 -0.21 -0.01 -0.16 12 1 0.43 0.01 0.04 0.00 0.16 -0.00 0.11 -0.01 -0.02 13 1 -0.05 0.05 -0.18 0.47 0.11 0.12 -0.18 0.03 -0.17 13 14 15 A A A Frequencies -- 1108.4227 1123.7876 1195.6308 Red. masses -- 1.8930 1.4497 1.7111 Frc consts -- 1.3703 1.0787 1.4412 IR Inten -- 24.8869 12.7696 0.8320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.04 -0.00 -0.06 -0.06 -0.02 0.07 -0.11 2 6 0.18 0.08 -0.04 0.03 0.06 0.12 0.10 -0.09 0.12 3 6 -0.04 -0.03 0.06 0.01 -0.04 -0.01 -0.08 0.04 -0.08 4 1 0.04 0.06 -0.07 -0.08 -0.12 0.11 0.22 0.13 0.10 5 1 0.00 -0.08 -0.05 -0.02 0.06 0.06 -0.16 -0.33 0.19 6 1 -0.08 -0.23 0.06 0.01 0.13 -0.01 0.30 0.15 -0.06 7 5 -0.12 -0.05 0.06 0.01 0.01 -0.11 -0.02 0.00 -0.00 8 1 0.21 0.42 -0.13 -0.15 -0.02 0.13 -0.04 0.19 0.16 9 1 0.28 0.31 -0.20 0.15 -0.42 0.06 -0.10 0.11 -0.02 10 1 0.33 0.03 -0.03 -0.19 0.58 0.09 0.24 -0.22 0.13 11 1 -0.39 0.11 -0.09 -0.15 0.11 0.09 0.28 -0.02 0.18 12 1 -0.11 0.15 -0.05 -0.30 0.14 -0.05 -0.41 -0.11 -0.07 13 1 0.24 0.07 0.02 0.30 0.02 0.19 -0.19 -0.11 0.12 16 17 18 A A A Frequencies -- 1249.6025 1311.9781 1374.4442 Red. masses -- 1.1812 1.4571 1.5463 Frc consts -- 1.0867 1.4777 1.7211 IR Inten -- 30.8959 17.2026 3.3940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 -0.00 0.04 -0.02 0.03 -0.03 -0.07 2 6 0.01 -0.04 -0.02 -0.01 -0.15 -0.04 -0.17 0.07 0.03 3 6 -0.00 0.01 0.04 -0.01 0.05 0.08 0.03 -0.03 0.02 4 1 0.04 0.07 -0.08 0.05 0.16 -0.16 -0.01 0.01 -0.09 5 1 0.04 0.02 -0.08 0.07 -0.09 -0.14 0.04 0.19 -0.02 6 1 -0.04 -0.09 0.03 -0.06 -0.28 0.07 -0.10 0.11 0.01 7 5 0.06 -0.08 -0.06 -0.04 0.07 0.01 0.05 -0.06 -0.00 8 1 -0.11 0.41 0.50 -0.03 -0.17 -0.17 0.04 0.02 0.08 9 1 -0.49 0.32 -0.11 0.19 -0.16 0.07 -0.12 0.11 -0.05 10 1 -0.11 0.39 -0.05 0.41 0.66 -0.10 0.85 -0.09 0.02 11 1 -0.02 -0.02 -0.05 0.14 -0.05 0.01 0.07 0.07 0.18 12 1 0.05 -0.01 0.02 -0.01 -0.12 -0.01 -0.12 0.08 -0.06 13 1 -0.06 0.00 -0.05 -0.07 -0.03 0.04 0.17 -0.03 0.16 19 20 21 A A A Frequencies -- 1421.8396 1446.7028 1518.6111 Red. masses -- 1.2016 1.2098 1.0462 Frc consts -- 1.4313 1.4918 1.4216 IR Inten -- 0.3494 1.2622 0.5134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.01 -0.11 0.00 -0.04 0.01 -0.04 -0.02 2 6 0.02 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 3 6 -0.06 -0.09 0.03 0.03 0.05 -0.02 -0.02 0.02 0.03 4 1 0.37 0.24 -0.20 -0.20 -0.14 0.15 -0.26 -0.11 -0.01 5 1 0.05 0.43 -0.24 -0.04 -0.26 0.14 0.15 -0.21 -0.43 6 1 0.28 0.41 0.03 -0.13 -0.25 -0.02 0.40 0.01 0.03 7 5 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 8 1 0.00 0.01 -0.03 -0.00 0.03 0.04 -0.00 -0.01 0.00 9 1 0.04 -0.01 0.00 -0.03 0.01 -0.01 -0.00 -0.00 0.01 10 1 -0.09 0.02 -0.00 -0.02 -0.02 0.01 -0.02 -0.01 0.00 11 1 0.22 -0.12 0.12 0.36 -0.17 0.27 -0.01 0.19 0.41 12 1 0.30 -0.03 -0.02 0.51 -0.02 -0.06 0.14 0.45 -0.03 13 1 0.22 0.10 0.12 0.38 0.15 0.24 -0.22 -0.09 -0.15 22 23 24 A A A Frequencies -- 1523.6293 1535.7118 1539.7306 Red. masses -- 1.0449 1.0436 1.0564 Frc consts -- 1.4291 1.4502 1.4755 IR Inten -- 3.7959 6.1022 10.3794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.02 0.01 -0.03 -0.01 0.02 0.02 2 6 0.01 0.01 0.00 -0.01 0.02 -0.02 -0.02 0.03 0.02 3 6 0.02 -0.01 0.03 -0.03 0.00 -0.02 -0.02 0.02 0.02 4 1 -0.28 -0.01 -0.42 0.18 -0.05 0.44 -0.22 -0.14 0.13 5 1 0.06 -0.32 -0.09 0.00 0.28 -0.07 0.14 -0.12 -0.41 6 1 -0.09 0.36 0.01 0.24 -0.37 -0.00 0.43 -0.09 0.03 7 5 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 8 1 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.02 9 1 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 10 1 -0.06 -0.04 0.01 -0.01 0.01 -0.02 0.05 -0.05 0.02 11 1 -0.23 0.17 -0.04 -0.27 0.24 0.06 0.09 -0.25 -0.41 12 1 0.16 -0.38 -0.01 0.20 -0.27 -0.01 -0.23 -0.31 0.04 13 1 -0.09 -0.19 0.44 -0.15 -0.23 0.41 0.29 0.17 -0.00 25 26 27 A A A Frequencies -- 2595.9989 2667.4148 3022.6912 Red. masses -- 1.0548 1.1270 1.0825 Frc consts -- 4.1881 4.7246 5.8275 IR Inten -- 112.7550 141.7868 21.6051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.08 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.01 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.01 6 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.10 7 5 0.03 -0.05 -0.03 -0.07 -0.00 -0.09 -0.00 0.00 -0.00 8 1 -0.51 0.21 -0.35 0.59 -0.26 0.38 0.01 -0.01 0.01 9 1 0.16 0.31 0.66 0.13 0.28 0.57 0.00 0.01 0.01 10 1 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.02 0.07 0.97 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.07 -0.03 12 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 13 1 0.00 0.01 0.00 0.00 -0.00 0.00 0.05 -0.11 -0.04 28 29 30 A A A Frequencies -- 3032.2361 3035.8607 3092.9338 Red. masses -- 1.0363 1.0346 1.1013 Frc consts -- 5.6138 5.6180 6.2072 IR Inten -- 34.8979 23.4518 26.4907 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.08 -0.04 2 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.01 0.01 -0.01 0.02 0.04 -0.02 -0.01 0.01 0.02 4 1 0.10 -0.18 -0.07 0.27 -0.49 -0.18 0.07 -0.13 -0.04 5 1 -0.16 0.00 -0.06 -0.44 0.00 -0.17 -0.00 0.00 0.01 6 1 -0.00 0.00 0.20 -0.02 0.01 0.56 0.00 0.00 -0.16 7 5 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.01 0.01 0.10 -0.00 -0.00 -0.03 0.00 0.00 0.05 11 1 -0.23 -0.35 0.17 0.09 0.13 -0.06 0.24 0.33 -0.18 12 1 -0.01 -0.03 -0.51 0.01 0.01 0.17 0.02 0.00 0.50 13 1 -0.27 0.54 0.19 0.10 -0.20 -0.07 -0.31 0.59 0.21 31 32 33 A A A Frequencies -- 3098.0261 3105.6416 3110.0447 Red. masses -- 1.1018 1.1020 1.1020 Frc consts -- 6.2305 6.2626 6.2798 IR Inten -- 31.0362 41.0319 35.2365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.03 0.04 -0.07 0.00 0.00 -0.01 2 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 3 6 0.04 -0.05 -0.06 0.02 -0.01 -0.00 -0.07 0.01 -0.06 4 1 -0.32 0.60 0.20 -0.06 0.12 0.04 0.09 -0.19 -0.08 5 1 -0.13 -0.01 -0.07 -0.17 -0.00 -0.06 0.78 0.01 0.29 6 1 -0.01 -0.01 0.63 0.00 -0.00 0.03 -0.03 0.01 0.46 7 5 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 9 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 0.01 0.10 0.00 0.01 0.10 0.00 0.00 0.08 11 1 0.12 0.17 -0.08 -0.37 -0.54 0.25 -0.05 -0.08 0.04 12 1 0.00 -0.01 0.00 0.03 0.04 0.66 0.01 0.01 0.13 13 1 -0.07 0.12 0.05 -0.00 0.02 -0.01 -0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 5 and mass 11.00931 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 -- 210.147996 244.263635 387.452501 X 0.996358 0.084697 0.009872 Y -0.084778 0.996367 0.008037 Z -0.009156 -0.008845 0.999919 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41216 0.35459 0.22355 Rotational constants (GHZ): 8.58795 7.38850 4.65797 Zero-point vibrational energy 299773.9 (Joules/Mol) 71.64767 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 243.10 293.57 319.17 356.80 487.42 (Kelvin) 554.69 1116.85 1222.41 1280.95 1358.23 1409.04 1439.77 1594.77 1616.88 1720.25 1797.90 1887.64 1977.52 2045.71 2081.48 2184.94 2192.16 2209.55 2215.33 3735.06 3837.81 4348.98 4362.71 4367.93 4450.04 4457.37 4468.33 4474.66 Zero-point correction= 0.114178 (Hartree/Particle) Thermal correction to Energy= 0.120346 Thermal correction to Enthalpy= 0.121290 Thermal correction to Gibbs Free Energy= 0.086069 Sum of electronic and zero-point Energies= -144.454785 Sum of electronic and thermal Energies= -144.448617 Sum of electronic and thermal Enthalpies= -144.447672 Sum of electronic and thermal Free Energies= -144.482894 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.518 20.980 74.129 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.994 Rotational 0.889 2.981 24.501 Vibrational 73.741 15.019 11.634 Vibration 1 0.625 1.881 2.447 Vibration 2 0.640 1.834 2.096 Vibration 3 0.648 1.808 1.944 Vibration 4 0.662 1.766 1.745 Vibration 5 0.719 1.598 1.218 Vibration 6 0.754 1.501 1.017 Q Log10(Q) Ln(Q) Total Bot 0.257643D-39 -39.588982 -91.157001 Total V=0 0.849436D+13 12.929131 29.770424 Vib (Bot) 0.309178D-51 -51.509792 -118.605679 Vib (Bot) 1 0.119310D+01 0.076678 0.176557 Vib (Bot) 2 0.975696D+00 -0.010685 -0.024604 Vib (Bot) 3 0.890981D+00 -0.050132 -0.115432 Vib (Bot) 4 0.787775D+00 -0.103598 -0.238542 Vib (Bot) 5 0.548537D+00 -0.260794 -0.600500 Vib (Bot) 6 0.467159D+00 -0.330535 -0.761085 Vib (V=0) 0.101934D+02 1.008321 2.321745 Vib (V=0) 1 0.179364D+01 0.253734 0.584245 Vib (V=0) 2 0.159635D+01 0.203128 0.467720 Vib (V=0) 3 0.152169D+01 0.182326 0.419820 Vib (V=0) 4 0.143305D+01 0.156263 0.359808 Vib (V=0) 5 0.124222D+01 0.094199 0.216902 Vib (V=0) 6 0.118428D+01 0.073454 0.169134 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.165068D+08 7.217663 16.619283 Rotational 0.504832D+05 4.703147 10.829396 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009354 0.000014677 0.000020983 2 6 0.000035651 -0.000018891 0.000024237 3 6 0.000007192 -0.000011078 -0.000020523 4 1 -0.000001188 -0.000002790 0.000001998 5 1 -0.000003955 0.000001532 -0.000000679 6 1 -0.000008397 -0.000000957 0.000001657 7 5 -0.000001828 -0.000001895 -0.000036834 8 1 -0.000004295 0.000019016 -0.000013298 9 1 -0.000014046 -0.000000098 0.000035145 10 1 -0.000003688 0.000006186 0.000003541 11 1 0.000002078 -0.000001175 -0.000005547 12 1 0.000001020 -0.000000861 -0.000005565 13 1 0.000000809 -0.000003668 -0.000005114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036834 RMS 0.000013575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040687 RMS 0.000010209 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 --- 0.00141 0.00209 0.00254 0.01844 0.03600 Eigenvalues --- 0.03726 0.04197 0.04753 0.04816 0.04840 Eigenvalues --- 0.04850 0.08319 0.09023 0.10212 0.11812 Eigenvalues --- 0.12031 0.12676 0.14414 0.15319 0.15833 Eigenvalues --- 0.18397 0.24094 0.24230 0.25240 0.26531 Eigenvalues --- 0.29292 0.32647 0.33175 0.33325 0.33460 Eigenvalues --- 0.33621 0.34401 0.34515 Angle between quadratic step and forces= 65.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053590 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90443 -0.00001 0.00000 0.00003 0.00003 2.90446 R2 2.07205 0.00000 0.00000 0.00000 0.00000 2.07205 R3 2.07316 0.00000 0.00000 0.00001 0.00001 2.07317 R4 2.07528 0.00000 0.00000 0.00002 0.00002 2.07530 R5 2.94733 -0.00001 0.00000 -0.00016 -0.00016 2.94717 R6 2.95787 0.00002 0.00000 0.00011 0.00011 2.95798 R7 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 R8 2.07365 0.00000 0.00000 -0.00000 -0.00000 2.07365 R9 2.07134 -0.00000 0.00000 0.00001 0.00001 2.07135 R10 2.07344 -0.00001 0.00000 -0.00002 -0.00002 2.07342 R11 2.26543 -0.00001 0.00000 -0.00002 -0.00002 2.26541 R12 2.26785 -0.00002 0.00000 -0.00007 -0.00007 2.26779 A1 1.94688 0.00001 0.00000 0.00009 0.00009 1.94696 A2 1.93776 0.00001 0.00000 0.00003 0.00003 1.93779 A3 1.94611 0.00000 0.00000 0.00000 0.00000 1.94612 A4 1.87378 -0.00001 0.00000 -0.00002 -0.00002 1.87376 A5 1.87587 -0.00001 0.00000 -0.00006 -0.00006 1.87580 A6 1.88003 -0.00000 0.00000 -0.00004 -0.00004 1.87999 A7 1.93048 -0.00001 0.00000 -0.00004 -0.00004 1.93043 A8 2.01868 -0.00002 0.00000 -0.00037 -0.00037 2.01832 A9 1.90728 0.00001 0.00000 -0.00003 -0.00003 1.90725 A10 1.80590 0.00003 0.00000 0.00065 0.00065 1.80654 A11 1.85864 -0.00000 0.00000 0.00009 0.00009 1.85873 A12 1.93462 -0.00000 0.00000 -0.00024 -0.00024 1.93438 A13 1.91514 0.00000 0.00000 0.00006 0.00006 1.91520 A14 1.96117 -0.00000 0.00000 -0.00004 -0.00004 1.96113 A15 1.94848 -0.00001 0.00000 -0.00009 -0.00009 1.94839 A16 1.87892 0.00000 0.00000 -0.00001 -0.00001 1.87891 A17 1.87182 0.00001 0.00000 0.00010 0.00010 1.87193 A18 1.88481 0.00000 0.00000 -0.00002 -0.00002 1.88479 A19 2.11108 0.00001 0.00000 0.00017 0.00017 2.11125 A20 2.10563 0.00004 0.00000 0.00032 0.00032 2.10594 A21 2.06322 -0.00004 0.00000 -0.00046 -0.00046 2.06275 D1 3.11050 -0.00001 0.00000 0.00002 0.00002 3.11052 D2 -1.12754 0.00001 0.00000 0.00058 0.00058 -1.12695 D3 1.06974 -0.00000 0.00000 -0.00004 -0.00004 1.06970 D4 -1.08354 -0.00001 0.00000 0.00007 0.00007 -1.08347 D5 0.96162 0.00001 0.00000 0.00063 0.00063 0.96225 D6 -3.12429 -0.00000 0.00000 0.00000 0.00000 -3.12429 D7 1.01302 -0.00001 0.00000 0.00004 0.00004 1.01306 D8 3.05817 0.00001 0.00000 0.00060 0.00060 3.05877 D9 -1.02774 -0.00000 0.00000 -0.00003 -0.00003 -1.02776 D10 -0.98789 -0.00001 0.00000 -0.00039 -0.00039 -0.98828 D11 -3.07764 -0.00001 0.00000 -0.00039 -0.00039 -3.07803 D12 1.08488 -0.00000 0.00000 -0.00027 -0.00027 1.08460 D13 3.12306 0.00000 0.00000 -0.00032 -0.00032 3.12273 D14 1.03332 0.00000 0.00000 -0.00033 -0.00033 1.03298 D15 -1.08735 0.00001 0.00000 -0.00021 -0.00021 -1.08757 D16 1.08265 -0.00000 0.00000 -0.00039 -0.00039 1.08227 D17 -1.00709 -0.00000 0.00000 -0.00040 -0.00040 -1.00748 D18 -3.12776 0.00000 0.00000 -0.00028 -0.00028 -3.12804 D19 2.70648 -0.00000 0.00000 -0.00134 -0.00134 2.70514 D20 -0.52333 -0.00000 0.00000 -0.00105 -0.00105 -0.52439 D21 -1.46301 -0.00001 0.00000 -0.00114 -0.00114 -1.46416 D22 1.59036 -0.00001 0.00000 -0.00086 -0.00086 1.58950 D23 0.52320 0.00000 0.00000 -0.00081 -0.00081 0.52240 D24 -2.70661 0.00000 0.00000 -0.00052 -0.00052 -2.70713 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002776 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-4.892854D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.537 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0982 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5596 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5653 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0995 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0973 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0961 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0972 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1988 -DE/DX = 0.0 ! ! R12 R(7,9) 1.2001 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.5529 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.027 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.5043 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.3586 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.4757 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.7154 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6057 -DE/DX = 0.0 ! ! A8 A(1,2,7) 115.641 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.2775 -DE/DX = 0.0 ! ! A10 A(3,2,7) 103.5074 -DE/DX = 0.0 ! ! A11 A(3,2,10) 106.4975 -DE/DX = 0.0 ! ! A12 A(7,2,10) 110.8321 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.733 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.3645 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.6348 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6536 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.2535 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.9902 -DE/DX = 0.0 ! ! A19 A(2,7,8) 120.9658 -DE/DX = 0.0 ! ! A20 A(2,7,9) 120.6616 -DE/DX = 0.0 ! ! A21 A(8,7,9) 118.1871 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 178.2195 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) -64.5696 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 61.2892 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -62.078 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 55.1328 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -179.0084 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 58.0438 -DE/DX = 0.0 ! ! D8 D(13,1,2,7) 175.2547 -DE/DX = 0.0 ! ! D9 D(13,1,2,10) -58.8865 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -56.6243 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -176.3582 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 62.1432 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 178.9195 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 59.1856 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -62.313 -DE/DX = 0.0 ! ! D16 D(10,2,3,4) 62.0093 -DE/DX = 0.0 ! ! D17 D(10,2,3,5) -57.7246 -DE/DX = 0.0 ! ! D18 D(10,2,3,6) -179.2232 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 154.9932 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) -30.0451 -DE/DX = 0.0 ! ! D21 D(3,2,7,8) -83.8899 -DE/DX = 0.0 ! ! D22 D(3,2,7,9) 91.0717 -DE/DX = 0.0 ! ! D23 D(10,2,7,8) 29.9312 -DE/DX = 0.0 ! ! D24 D(10,2,7,9) -155.1071 -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 0.279244D+00 0.709767D+00 0.236753D+01 x 0.156959D+00 0.398949D+00 0.133075D+01 y -0.223658D+00 -0.568482D+00 -0.189625D+01 z -0.576045D-01 -0.146416D+00 -0.488391D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.447736D+02 0.663476D+01 0.738217D+01 aniso 0.767944D+01 0.113798D+01 0.126617D+01 xx 0.434670D+02 0.644114D+01 0.716673D+01 yx -0.380789D+01 -0.564272D+00 -0.627837D+00 yy 0.445143D+02 0.659634D+01 0.733942D+01 zx -0.116930D+01 -0.173273D+00 -0.192792D+00 zy 0.129514D+01 0.191920D+00 0.213540D+00 zz 0.463395D+02 0.686680D+01 0.764035D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11825196 0.00508049 0.08767941 6 1.53142305 2.28415946 -0.63349372 6 4.19047759 2.07845187 0.62104929 1 3.98322533 1.91158541 2.67755832 1 5.37164248 3.73708617 0.24126189 1 5.21606722 0.39882735 -0.03178007 5 2.14770415 2.55920758 -3.51334131 1 2.65116489 4.57794842 -4.40966692 1 2.29431388 0.72865156 -4.84402684 1 0.66307295 4.02097026 0.10599087 1 -2.01604768 0.14977451 -0.73135395 1 0.71757357 -1.76438903 -0.59670720 1 -0.33778701 -0.15443521 2.14514067 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.279244D+00 0.709767D+00 0.236753D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.279244D+00 0.709767D+00 0.236753D+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 0.447736D+02 0.663476D+01 0.738217D+01 aniso 0.767944D+01 0.113798D+01 0.126617D+01 xx 0.419957D+02 0.622312D+01 0.692415D+01 yx 0.255680D+01 0.378879D+00 0.421560D+00 yy 0.439362D+02 0.651068D+01 0.724411D+01 zx -0.680039D-01 -0.100771D-01 -0.112123D-01 zy -0.154019D+01 -0.228232D+00 -0.253942D+00 zz 0.483888D+02 0.717048D+01 0.797824D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C3H9B1\BESSELMAN\25-Jul-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H9B\\0,1\C,-0.0211107149,-0.0617747354,-0.0425911156\C,-0.041389 9611,0.0050237575,1.4927813814\C,1.4109646094,0.0494098408,2.059559974 \H,1.9746633731,-0.821808841,1.7026958561\H,1.4317706251,0.0327088308, 3.1553420837\H,1.9490754915,0.9447947135,1.7239862972\B,-0.7115907835, 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IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 4 minutes 44.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 13:06:08 2020.