Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Aromatciity/boratabenzene/Gau-1884.inp" -scrdir="/Users/yf1411/Documents/Aromatciity/boratabenzene/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %chk=boratabenzene_Opt.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=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; 1/14=-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=101,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- Boratabenzene- Optimisation --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 1.21835 -0.67642 0. C 0.00001 -1.37185 -0.00002 C -1.21832 -0.67646 0.00003 C -1.27678 0.71915 0.00001 C 1.27677 0.71917 0.00001 H 2.13962 -1.26681 -0.00001 H 0.00004 -2.46118 -0.00004 H -2.13959 -1.26685 0.00002 H -2.27642 1.16451 -0.00001 H 0. 2.74506 -0.00002 H 2.27637 1.1646 -0.00001 B -0.00003 1.52783 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4028 estimate D2E/DX2 ! ! R2 R(1,5) 1.3968 estimate D2E/DX2 ! ! R3 R(1,6) 1.0942 estimate D2E/DX2 ! ! R4 R(2,3) 1.4028 estimate D2E/DX2 ! ! R5 R(2,7) 1.0893 estimate D2E/DX2 ! ! R6 R(3,4) 1.3968 estimate D2E/DX2 ! ! R7 R(3,8) 1.0942 estimate D2E/DX2 ! ! R8 R(4,9) 1.0944 estimate D2E/DX2 ! ! R9 R(4,12) 1.5113 estimate D2E/DX2 ! ! R10 R(5,11) 1.0944 estimate D2E/DX2 ! ! R11 R(5,12) 1.5113 estimate D2E/DX2 ! ! R12 R(10,12) 1.2172 estimate D2E/DX2 ! ! A1 A(2,1,5) 122.1147 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.6284 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.2569 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5655 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.7166 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.7179 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.1153 estimate D2E/DX2 ! ! A8 A(2,3,8) 117.6295 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.2551 estimate D2E/DX2 ! ! A10 A(3,4,9) 116.4128 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.9508 estimate D2E/DX2 ! ! A12 A(9,4,12) 123.6364 estimate D2E/DX2 ! ! A13 A(1,5,11) 116.4149 estimate D2E/DX2 ! ! A14 A(1,5,12) 119.9513 estimate D2E/DX2 ! ! A15 A(11,5,12) 123.6338 estimate D2E/DX2 ! ! A16 A(4,12,5) 115.3024 estimate D2E/DX2 ! ! A17 A(4,12,10) 122.3507 estimate D2E/DX2 ! ! A18 A(5,12,10) 122.3469 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0031 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9987 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.9984 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0002 estimate D2E/DX2 ! ! D5 D(2,1,5,11) -179.9982 estimate D2E/DX2 ! ! D6 D(2,1,5,12) -0.0002 estimate D2E/DX2 ! ! D7 D(6,1,5,11) 0.0003 estimate D2E/DX2 ! ! D8 D(6,1,5,12) 179.9983 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.004 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -179.999 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9978 estimate D2E/DX2 ! ! D12 D(7,2,3,8) -0.0008 estimate D2E/DX2 ! ! D13 D(2,3,4,9) 179.9969 estimate D2E/DX2 ! ! D14 D(2,3,4,12) -0.0015 estimate D2E/DX2 ! ! D15 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -179.9984 estimate D2E/DX2 ! ! D17 D(3,4,12,5) -0.0016 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -179.9994 estimate D2E/DX2 ! ! D19 D(9,4,12,5) -179.9999 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0023 estimate D2E/DX2 ! ! D21 D(1,5,12,4) 0.0025 estimate D2E/DX2 ! ! D22 D(1,5,12,10) -179.9997 estimate D2E/DX2 ! ! D23 D(11,5,12,4) -179.9997 estimate D2E/DX2 ! ! D24 D(11,5,12,10) -0.0019 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218350 -0.676422 0.000004 2 6 0 0.000013 -1.371853 -0.000019 3 6 0 -1.218322 -0.676459 0.000025 4 6 0 -1.276784 0.719151 0.000010 5 6 0 1.276765 0.719171 0.000007 6 1 0 2.139617 -1.266814 -0.000005 7 1 0 0.000038 -2.461176 -0.000042 8 1 0 -2.139588 -1.266854 0.000021 9 1 0 -2.276423 1.164514 -0.000006 10 1 0 -0.000003 2.745060 -0.000023 11 1 0 2.276373 1.164604 -0.000005 12 5 0 -0.000029 1.527827 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402843 0.000000 3 C 2.436672 1.402823 0.000000 4 C 2.858901 2.450002 1.396834 0.000000 5 C 1.396815 2.449995 2.858888 2.553549 0.000000 6 H 1.094210 2.142181 3.409439 3.951690 2.165329 7 H 2.160933 1.089323 2.160929 3.427062 3.427045 8 H 3.409451 2.142176 1.094211 2.165328 3.951679 9 H 3.949998 3.408125 2.123384 1.094361 3.580988 10 H 3.631931 4.116913 3.631954 2.394677 2.394653 11 H 2.123391 3.408142 3.949988 3.580971 1.094361 12 B 2.518563 2.899680 2.518554 1.511311 1.511333 6 7 8 9 10 6 H 0.000000 7 H 2.450367 0.000000 8 H 4.279205 2.450389 0.000000 9 H 5.041108 4.281110 2.435215 0.000000 10 H 4.546769 5.206236 4.546788 2.771320 0.000000 11 H 2.435261 4.281119 5.041101 4.552796 2.771232 12 B 3.519674 3.989003 3.519653 2.305204 1.217233 11 12 11 H 0.000000 12 B 2.305198 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 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 1.218352 0.676419 -0.000004 2 6 0 0.000016 1.371853 0.000019 3 6 0 -1.218320 0.676462 -0.000025 4 6 0 -1.276786 -0.719148 -0.000010 5 6 0 1.276763 -0.719174 -0.000007 6 1 0 2.139620 1.266809 0.000005 7 1 0 0.000044 2.461176 0.000042 8 1 0 -2.139585 1.266859 -0.000021 9 1 0 -2.276426 -1.164508 0.000006 10 1 0 -0.000010 -2.745060 0.000023 11 1 0 2.276370 -1.164610 0.000005 12 5 0 -0.000033 -1.527827 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5343710 5.3524337 2.7209411 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.6843006367 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 1.02D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. 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) = -219.020471631 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98272 -9.98270 -9.97346 -9.94389 -9.94388 Alpha occ. eigenvalues -- -6.47185 -0.60507 -0.51998 -0.46105 -0.36683 Alpha occ. eigenvalues -- -0.32209 -0.28999 -0.20888 -0.20421 -0.19064 Alpha occ. eigenvalues -- -0.16882 -0.13248 -0.09092 -0.08328 -0.03497 Alpha occ. eigenvalues -- 0.01113 Alpha virt. eigenvalues -- 0.21529 0.23335 0.26914 0.31595 0.33604 Alpha virt. eigenvalues -- 0.35347 0.35851 0.37153 0.41145 0.45359 Alpha virt. eigenvalues -- 0.49008 0.51037 0.51774 0.61311 0.61818 Alpha virt. eigenvalues -- 0.67957 0.69147 0.73827 0.76104 0.78832 Alpha virt. eigenvalues -- 0.80233 0.80516 0.81821 0.82934 0.84062 Alpha virt. eigenvalues -- 0.85666 0.86905 0.93771 0.99125 1.00769 Alpha virt. eigenvalues -- 1.01302 1.03408 1.03566 1.05724 1.11516 Alpha virt. eigenvalues -- 1.13576 1.16546 1.19084 1.26682 1.28316 Alpha virt. eigenvalues -- 1.30743 1.39518 1.39809 1.40953 1.49030 Alpha virt. eigenvalues -- 1.55993 1.58346 1.61921 1.62212 1.63803 Alpha virt. eigenvalues -- 1.75755 1.84941 1.86952 2.00873 2.07505 Alpha virt. eigenvalues -- 2.07529 2.09200 2.12007 2.12032 2.15641 Alpha virt. eigenvalues -- 2.18927 2.20484 2.28361 2.36656 2.45956 Alpha virt. eigenvalues -- 2.48558 2.50605 2.52449 2.53214 2.54159 Alpha virt. eigenvalues -- 2.58871 2.59375 2.60547 2.66840 2.66974 Alpha virt. eigenvalues -- 2.68026 2.74199 2.74919 2.78332 2.81460 Alpha virt. eigenvalues -- 2.88802 2.92536 2.93650 3.13872 3.20067 Alpha virt. eigenvalues -- 3.24693 3.32091 3.42342 3.42760 3.51338 Alpha virt. eigenvalues -- 3.62470 3.67084 3.87046 4.08471 4.38628 Alpha virt. eigenvalues -- 4.41781 4.61282 4.68318 4.95567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858889 0.528219 -0.039581 -0.031371 0.575886 0.322706 2 C 0.528219 4.991909 0.528234 -0.037093 -0.037092 -0.070925 3 C -0.039581 0.528234 4.858890 0.575871 -0.031373 0.007402 4 C -0.031371 -0.037093 0.575871 4.809016 -0.011707 0.000215 5 C 0.575886 -0.037092 -0.031373 -0.011707 4.809029 -0.053345 6 H 0.322706 -0.070925 0.007402 0.000215 -0.053345 0.837757 7 H -0.055386 0.340241 -0.055387 0.006286 0.006286 -0.010137 8 H 0.007402 -0.070925 0.322707 -0.053344 0.000215 -0.000271 9 H 0.000845 0.008886 -0.043703 0.311007 0.003151 0.000019 10 H 0.001119 0.001649 0.001119 -0.026411 -0.026414 -0.000196 11 H -0.043704 0.008886 0.000845 0.003151 0.311008 -0.016203 12 B -0.016923 -0.079827 -0.016923 0.560750 0.560731 0.009312 7 8 9 10 11 12 1 C -0.055386 0.007402 0.000845 0.001119 -0.043704 -0.016923 2 C 0.340241 -0.070925 0.008886 0.001649 0.008886 -0.079827 3 C -0.055387 0.322707 -0.043703 0.001119 0.000845 -0.016923 4 C 0.006286 -0.053344 0.311007 -0.026411 0.003151 0.560750 5 C 0.006286 0.000215 0.003151 -0.026414 0.311008 0.560731 6 H -0.010137 -0.000271 0.000019 -0.000196 -0.016203 0.009312 7 H 0.805077 -0.010138 -0.000286 0.000012 -0.000286 0.000697 8 H -0.010138 0.837755 -0.016203 -0.000196 0.000019 0.009312 9 H -0.000286 -0.016203 0.841258 -0.002431 -0.000160 -0.061299 10 H 0.000012 -0.000196 -0.002431 0.959394 -0.002430 0.320117 11 H -0.000286 0.000019 -0.000160 -0.002430 0.841253 -0.061295 12 B 0.000697 0.009312 -0.061299 0.320117 -0.061295 3.847095 Mulliken charges: 1 1 C -0.108101 2 C -0.112162 3 C -0.108102 4 C -0.106369 5 C -0.106374 6 H -0.026334 7 H -0.026979 8 H -0.026333 9 H -0.041085 10 H -0.225331 11 H -0.041083 12 B -0.071746 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134435 2 C -0.139141 3 C -0.134435 4 C -0.147454 5 C -0.147457 12 B -0.297077 Electronic spatial extent (au): = 497.4926 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 2.8470 Z= 0.0000 Tot= 2.8470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8007 YY= -49.9264 ZZ= -41.9306 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4185 YY= -4.7072 ZZ= 3.2886 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 28.3022 ZZZ= 0.0000 XYY= 0.0005 XXY= 4.5946 XXZ= 0.0001 XZZ= 0.0001 YZZ= 2.6202 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.5818 YYYY= -429.4337 ZZZZ= -47.0904 XXXY= -0.0006 XXXZ= -0.0007 YYYX= -0.0009 YYYZ= 0.0010 ZZZX= -0.0007 ZZZY= 0.0002 XXYY= -124.3426 XXZZ= -70.7084 YYZZ= -72.9425 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -0.0002 N-N= 1.886843006367D+02 E-N=-8.928514781295D+02 KE= 2.169820000917D+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 0.000677598 0.000715511 -0.000002878 2 6 0.000009555 -0.001393726 0.000004684 3 6 -0.000688302 0.000730068 -0.000005410 4 6 0.000605155 0.000790668 -0.000000808 5 6 -0.000612376 0.000805736 -0.000001738 6 1 0.001281708 -0.001252545 0.000000003 7 1 -0.000000875 -0.001540615 0.000000895 8 1 -0.001280202 -0.001253826 0.000000438 9 1 -0.001639246 0.000054370 0.000001290 10 1 -0.000002180 0.000687894 -0.000000926 11 1 0.001640420 0.000051727 0.000000851 12 5 0.000008745 0.001604738 0.000003600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640420 RMS 0.000802157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002071646 RMS 0.000861520 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01145 0.01368 0.01549 0.01638 0.01927 Eigenvalues --- 0.02051 0.02072 0.02092 0.02099 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23449 0.30354 Eigenvalues --- 0.30840 0.34313 0.34313 0.34331 0.34331 Eigenvalues --- 0.34891 0.42656 0.43282 0.45401 0.46149 RFO step: Lambda=-1.16287197D-04 EMin= 1.14548124D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00391197 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65099 0.00206 0.00000 0.00468 0.00468 2.65567 R2 2.63960 0.00198 0.00000 0.00430 0.00430 2.64390 R3 2.06776 0.00175 0.00000 0.00511 0.00511 2.07287 R4 2.65095 0.00207 0.00000 0.00470 0.00470 2.65566 R5 2.05852 0.00154 0.00000 0.00441 0.00441 2.06294 R6 2.63963 0.00197 0.00000 0.00428 0.00428 2.64391 R7 2.06776 0.00175 0.00000 0.00511 0.00511 2.07287 R8 2.06804 0.00152 0.00000 0.00443 0.00443 2.07247 R9 2.85596 0.00184 0.00000 0.00574 0.00574 2.86170 R10 2.06804 0.00152 0.00000 0.00443 0.00443 2.07247 R11 2.85601 0.00184 0.00000 0.00572 0.00572 2.86172 R12 2.30024 0.00069 0.00000 0.00293 0.00293 2.30317 A1 2.13130 0.00013 0.00000 0.00087 0.00087 2.13217 A2 2.05300 -0.00044 0.00000 -0.00278 -0.00278 2.05023 A3 2.09888 0.00031 0.00000 0.00191 0.00191 2.10079 A4 2.10427 -0.00052 0.00000 -0.00184 -0.00184 2.10242 A5 2.08945 0.00026 0.00000 0.00093 0.00093 2.09038 A6 2.08947 0.00026 0.00000 0.00092 0.00092 2.09039 A7 2.13131 0.00013 0.00000 0.00086 0.00086 2.13218 A8 2.05302 -0.00044 0.00000 -0.00279 -0.00279 2.05024 A9 2.09885 0.00031 0.00000 0.00193 0.00193 2.10077 A10 2.03179 -0.00081 0.00000 -0.00465 -0.00465 2.02713 A11 2.09354 0.00035 0.00000 0.00133 0.00133 2.09487 A12 2.15786 0.00047 0.00000 0.00332 0.00332 2.16118 A13 2.03182 -0.00081 0.00000 -0.00467 -0.00467 2.02715 A14 2.09354 0.00035 0.00000 0.00133 0.00133 2.09487 A15 2.15782 0.00047 0.00000 0.00334 0.00334 2.16116 A16 2.01241 -0.00045 0.00000 -0.00255 -0.00255 2.00986 A17 2.13542 0.00022 0.00000 0.00126 0.00126 2.13668 A18 2.13536 0.00023 0.00000 0.00129 0.00129 2.13664 D1 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D2 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D3 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D6 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14157 D9 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D10 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D11 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14157 D12 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D13 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14157 D14 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14157 D17 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D18 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D19 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D20 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D21 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D24 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 Item Value Threshold Converged? Maximum Force 0.002072 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.013215 0.001800 NO RMS Displacement 0.003912 0.001200 NO Predicted change in Energy=-5.816568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219862 -0.676504 -0.000015 2 6 0 0.000016 -1.374289 0.000004 3 6 0 -1.219839 -0.676537 -0.000012 4 6 0 -1.278313 0.721341 -0.000007 5 6 0 1.278293 0.721366 -0.000017 6 1 0 2.142307 -1.270066 -0.000017 7 1 0 0.000036 -2.465948 0.000019 8 1 0 -2.142275 -1.270112 -0.000008 9 1 0 -2.282131 1.163050 0.000000 10 1 0 -0.000017 2.752053 0.000007 11 1 0 2.282090 1.163125 -0.000020 12 5 0 -0.000024 1.533269 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405322 0.000000 3 C 2.439701 1.405313 0.000000 4 C 2.862664 2.454748 1.399100 0.000000 5 C 1.399091 2.454743 2.862655 2.556606 0.000000 6 H 1.096914 2.144825 3.414133 3.958073 2.170789 7 H 2.165661 1.091659 2.165660 3.434091 3.434081 8 H 3.414138 2.144822 1.096914 2.170787 3.958064 9 H 3.955745 3.412665 2.124275 1.096704 3.587716 10 H 3.639108 4.126342 3.639120 2.399549 2.399534 11 H 2.124279 3.412672 3.955737 3.587707 1.096704 12 B 2.524127 2.907558 2.524121 1.514348 1.514358 6 7 8 9 10 6 H 0.000000 7 H 2.453459 0.000000 8 H 4.284582 2.453470 0.000000 9 H 5.049328 4.286946 2.437179 0.000000 10 H 4.557082 5.218001 4.557092 2.780823 0.000000 11 H 2.437203 4.286950 5.049321 4.564221 2.780774 12 B 3.528210 3.999216 3.528198 2.311942 1.218785 11 12 11 H 0.000000 12 B 2.311936 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 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 1.219865 0.677248 0.000009 2 6 0 0.000022 1.375038 -0.000010 3 6 0 -1.219836 0.677291 0.000007 4 6 0 -1.278316 -0.720586 0.000002 5 6 0 1.278290 -0.720623 0.000011 6 1 0 2.142312 1.270806 0.000011 7 1 0 0.000045 2.466697 -0.000025 8 1 0 -2.142270 1.270870 0.000002 9 1 0 -2.282136 -1.162292 -0.000006 10 1 0 -0.000028 -2.751304 -0.000013 11 1 0 2.282085 -1.162385 0.000014 12 5 0 -0.000030 -1.532520 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5095532 5.3378466 2.7111705 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3429383317 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "boratabenzene_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27364700. 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) = -219.020528973 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0096 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 -0.000022092 0.000318965 0.000001351 2 6 0.000004139 -0.000102195 -0.000002106 3 6 0.000017270 0.000325546 0.000002401 4 6 0.000425743 -0.000056394 0.000001320 5 6 -0.000428373 -0.000049342 0.000001638 6 1 -0.000029283 -0.000020175 -0.000000062 7 1 -0.000000519 0.000096635 -0.000000549 8 1 0.000029776 -0.000021065 -0.000000274 9 1 -0.000121869 -0.000189210 -0.000000529 10 1 -0.000001182 -0.000116829 0.000000914 11 1 0.000122524 -0.000190624 -0.000000344 12 5 0.000003866 0.000004688 -0.000003760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428373 RMS 0.000141126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306408 RMS 0.000106862 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.73D-05 DEPred=-5.82D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.8049D-02 Trust test= 9.86D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01145 0.01369 0.01547 0.01635 0.01927 Eigenvalues --- 0.02051 0.02072 0.02093 0.02099 0.14759 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16035 Eigenvalues --- 0.21572 0.22000 0.22000 0.23553 0.30839 Eigenvalues --- 0.30945 0.34092 0.34313 0.34331 0.34376 Eigenvalues --- 0.35149 0.42661 0.44022 0.45402 0.49376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.18408266D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98850 0.01150 Iteration 1 RMS(Cart)= 0.00064831 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65567 -0.00016 -0.00005 -0.00022 -0.00027 2.65540 R2 2.64390 -0.00030 -0.00005 -0.00051 -0.00056 2.64334 R3 2.07287 -0.00001 -0.00006 0.00013 0.00007 2.07294 R4 2.65566 -0.00016 -0.00005 -0.00021 -0.00026 2.65540 R5 2.06294 -0.00010 -0.00005 -0.00013 -0.00018 2.06275 R6 2.64391 -0.00031 -0.00005 -0.00052 -0.00057 2.64335 R7 2.07287 -0.00001 -0.00006 0.00013 0.00007 2.07293 R8 2.07247 0.00004 -0.00005 0.00025 0.00019 2.07266 R9 2.86170 -0.00017 -0.00007 -0.00034 -0.00040 2.86130 R10 2.07247 0.00004 -0.00005 0.00025 0.00019 2.07266 R11 2.86172 -0.00017 -0.00007 -0.00035 -0.00041 2.86131 R12 2.30317 -0.00012 -0.00003 -0.00040 -0.00043 2.30274 A1 2.13217 0.00004 -0.00001 0.00019 0.00018 2.13235 A2 2.05023 -0.00005 0.00003 -0.00038 -0.00035 2.04988 A3 2.10079 0.00001 -0.00002 0.00019 0.00017 2.10096 A4 2.10242 -0.00011 0.00002 -0.00057 -0.00055 2.10187 A5 2.09038 0.00005 -0.00001 0.00029 0.00028 2.09065 A6 2.09039 0.00005 -0.00001 0.00028 0.00027 2.09066 A7 2.13218 0.00004 -0.00001 0.00019 0.00018 2.13236 A8 2.05024 -0.00006 0.00003 -0.00039 -0.00036 2.04988 A9 2.10077 0.00001 -0.00002 0.00020 0.00018 2.10095 A10 2.02713 -0.00027 0.00005 -0.00178 -0.00172 2.02541 A11 2.09487 0.00009 -0.00002 0.00045 0.00043 2.09530 A12 2.16118 0.00019 -0.00004 0.00133 0.00129 2.16247 A13 2.02715 -0.00027 0.00005 -0.00179 -0.00173 2.02542 A14 2.09487 0.00009 -0.00002 0.00045 0.00043 2.09531 A15 2.16116 0.00019 -0.00004 0.00134 0.00130 2.16246 A16 2.00986 -0.00015 0.00003 -0.00071 -0.00068 2.00918 A17 2.13668 0.00007 -0.00001 0.00034 0.00033 2.13701 A18 2.13664 0.00007 -0.00001 0.00036 0.00035 2.13699 D1 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D6 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14157 0.00000 0.00000 -0.00003 -0.00004 3.14158 D9 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D10 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D11 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D17 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D19 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D20 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D21 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D22 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D23 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D24 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00003 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.002769 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-1.226074D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219547 -0.676074 -0.000006 2 6 0 0.000017 -1.374125 -0.000011 3 6 0 -1.219526 -0.676105 0.000004 4 6 0 -1.277855 0.721477 0.000004 5 6 0 1.277837 0.721506 -0.000004 6 1 0 2.141978 -1.269725 -0.000006 7 1 0 0.000034 -2.465688 -0.000016 8 1 0 -2.141944 -1.269776 0.000009 9 1 0 -2.282486 1.161593 0.000010 10 1 0 -0.000025 2.752281 -0.000011 11 1 0 2.282451 1.161660 -0.000003 12 5 0 -0.000021 1.533725 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405179 0.000000 3 C 2.439073 1.405175 0.000000 4 C 2.861847 2.454487 1.398799 0.000000 5 C 1.398795 2.454484 2.861842 2.555692 0.000000 6 H 1.096950 2.144503 3.413516 3.957290 2.170655 7 H 2.165625 1.091563 2.165625 3.433806 3.433801 8 H 3.413518 2.144502 1.096950 2.170654 3.957285 9 H 3.954903 3.411698 2.122974 1.096807 3.587419 10 H 3.638815 4.126406 3.638821 2.399378 2.399370 11 H 2.122977 3.411702 3.954899 3.587414 1.096807 12 B 2.523996 2.907850 2.523993 1.514135 1.514140 6 7 8 9 10 6 H 0.000000 7 H 2.453212 0.000000 8 H 4.283921 2.453217 0.000000 9 H 5.048483 4.285681 2.435427 0.000000 10 H 4.556831 5.217969 4.556836 2.782071 0.000000 11 H 2.435439 4.285683 5.048480 4.564937 2.782045 12 B 3.528100 3.999413 3.528094 2.312602 1.218556 11 12 11 H 0.000000 12 B 2.312598 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 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 1.219544 0.677031 0.000000 2 6 0 0.000012 1.375077 0.000006 3 6 0 -1.219529 0.677053 -0.000009 4 6 0 -1.277853 -0.720530 -0.000009 5 6 0 1.277839 -0.720550 -0.000001 6 1 0 2.141972 1.270685 0.000001 7 1 0 0.000024 2.466640 0.000011 8 1 0 -2.141949 1.270720 -0.000014 9 1 0 -2.282483 -1.160648 -0.000015 10 1 0 -0.000015 -2.751329 0.000006 11 1 0 2.282455 -1.160699 -0.000002 12 5 0 -0.000016 -1.532772 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100671 5.3404390 2.7119636 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3688563213 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "boratabenzene_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27364700. 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) = -219.020530456 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0096 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 0.000014207 0.000001267 -0.000000552 2 6 0.000001881 -0.000076448 0.000001000 3 6 -0.000016482 0.000004199 -0.000000867 4 6 0.000076315 0.000049770 -0.000001429 5 6 -0.000077340 0.000053055 -0.000001501 6 1 -0.000017634 0.000025382 0.000000103 7 1 -0.000000229 0.000039897 0.000000163 8 1 0.000017868 0.000024972 0.000000164 9 1 -0.000018136 -0.000052165 0.000000132 10 1 -0.000000617 -0.000039228 -0.000000930 11 1 0.000018442 -0.000052936 0.000000065 12 5 0.000001726 0.000022235 0.000003650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077340 RMS 0.000031259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070118 RMS 0.000023115 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.48D-06 DEPred=-1.23D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-03 DXNew= 5.0454D-01 1.0673D-02 Trust test= 1.21D+00 RLast= 3.56D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01146 0.01369 0.01546 0.01634 0.01927 Eigenvalues --- 0.02051 0.02073 0.02093 0.02099 0.11818 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16192 Eigenvalues --- 0.20966 0.22000 0.22023 0.23435 0.30647 Eigenvalues --- 0.30838 0.34225 0.34313 0.34331 0.34509 Eigenvalues --- 0.35068 0.42659 0.43947 0.45402 0.50101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.34802150D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26668 -0.26378 -0.00290 Iteration 1 RMS(Cart)= 0.00022461 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65540 -0.00001 -0.00006 0.00004 -0.00002 2.65539 R2 2.64334 -0.00001 -0.00014 0.00012 -0.00001 2.64333 R3 2.07294 -0.00003 0.00003 -0.00011 -0.00007 2.07286 R4 2.65540 -0.00001 -0.00006 0.00004 -0.00001 2.65538 R5 2.06275 -0.00004 -0.00004 -0.00009 -0.00012 2.06263 R6 2.64335 -0.00001 -0.00014 0.00012 -0.00002 2.64333 R7 2.07293 -0.00003 0.00003 -0.00011 -0.00007 2.07286 R8 2.07266 0.00000 0.00006 -0.00005 0.00002 2.07268 R9 2.86130 -0.00003 -0.00009 -0.00002 -0.00011 2.86119 R10 2.07266 0.00000 0.00006 -0.00005 0.00002 2.07268 R11 2.86131 -0.00004 -0.00009 -0.00003 -0.00012 2.86119 R12 2.30274 -0.00004 -0.00011 -0.00010 -0.00020 2.30253 A1 2.13235 0.00002 0.00005 0.00005 0.00010 2.13245 A2 2.04988 0.00000 -0.00010 0.00013 0.00003 2.04990 A3 2.10096 -0.00002 0.00005 -0.00018 -0.00013 2.10083 A4 2.10187 -0.00004 -0.00015 -0.00012 -0.00027 2.10160 A5 2.09065 0.00002 0.00008 0.00006 0.00014 2.09079 A6 2.09066 0.00002 0.00008 0.00006 0.00013 2.09079 A7 2.13236 0.00002 0.00005 0.00005 0.00010 2.13245 A8 2.04988 0.00000 -0.00010 0.00013 0.00002 2.04990 A9 2.10095 -0.00002 0.00005 -0.00017 -0.00012 2.10083 A10 2.02541 -0.00007 -0.00047 -0.00012 -0.00059 2.02482 A11 2.09530 0.00002 0.00012 0.00004 0.00016 2.09546 A12 2.16247 0.00004 0.00035 0.00008 0.00043 2.16290 A13 2.02542 -0.00007 -0.00048 -0.00012 -0.00060 2.02482 A14 2.09531 0.00002 0.00012 0.00004 0.00016 2.09546 A15 2.16246 0.00005 0.00036 0.00008 0.00044 2.16290 A16 2.00918 -0.00004 -0.00019 -0.00006 -0.00024 2.00894 A17 2.13701 0.00002 0.00009 0.00002 0.00012 2.13713 A18 2.13699 0.00002 0.00010 0.00003 0.00013 2.13712 D1 -0.00002 0.00000 -0.00001 0.00005 0.00003 0.00002 D2 3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14159 D3 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D6 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14157 D9 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D10 -3.14158 0.00000 0.00001 -0.00003 -0.00003 3.14158 D11 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14159 D14 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D15 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14157 D17 -0.00003 0.00000 -0.00002 0.00009 0.00008 0.00005 D18 -3.14158 0.00000 0.00001 -0.00004 -0.00003 3.14157 D19 3.14158 0.00000 -0.00001 0.00005 0.00005 -3.14156 D20 0.00003 0.00000 0.00002 -0.00008 -0.00007 -0.00004 D21 0.00003 0.00000 0.00002 -0.00010 -0.00008 -0.00005 D22 3.14158 0.00000 0.00000 0.00004 0.00003 -3.14157 D23 -3.14157 0.00000 0.00001 -0.00006 -0.00005 3.14156 D24 -0.00003 0.00000 -0.00001 0.00008 0.00006 0.00004 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-9.758776D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4052 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0969 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5141 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2186 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1748 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4492 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.376 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4283 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7857 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.786 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1751 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.4494 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3755 -DE/DX = 0.0 ! ! A10 A(3,4,9) 116.0475 -DE/DX = -0.0001 ! ! A11 A(3,4,12) 120.0519 -DE/DX = 0.0 ! ! A12 A(9,4,12) 123.9006 -DE/DX = 0.0 ! ! A13 A(1,5,11) 116.048 -DE/DX = -0.0001 ! ! A14 A(1,5,12) 120.0521 -DE/DX = 0.0 ! ! A15 A(11,5,12) 123.8998 -DE/DX = 0.0 ! ! A16 A(4,12,5) 115.1178 -DE/DX = 0.0 ! ! A17 A(4,12,10) 122.4417 -DE/DX = 0.0 ! ! A18 A(5,12,10) 122.4406 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0009 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0003 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0007 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -179.9998 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -0.0006 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) -0.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) -180.0008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.001 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0004 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -180.0004 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0004 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 0.0001 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 180.0008 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) -0.0018 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) 180.0007 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) -180.001 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0015 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) 0.0019 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -180.0006 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 180.001 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) -0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219547 -0.676074 -0.000006 2 6 0 0.000017 -1.374125 -0.000011 3 6 0 -1.219526 -0.676105 0.000004 4 6 0 -1.277855 0.721477 0.000004 5 6 0 1.277837 0.721506 -0.000004 6 1 0 2.141978 -1.269725 -0.000006 7 1 0 0.000034 -2.465688 -0.000016 8 1 0 -2.141944 -1.269776 0.000009 9 1 0 -2.282486 1.161593 0.000010 10 1 0 -0.000025 2.752281 -0.000011 11 1 0 2.282451 1.161660 -0.000003 12 5 0 -0.000021 1.533725 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405179 0.000000 3 C 2.439073 1.405175 0.000000 4 C 2.861847 2.454487 1.398799 0.000000 5 C 1.398795 2.454484 2.861842 2.555692 0.000000 6 H 1.096950 2.144503 3.413516 3.957290 2.170655 7 H 2.165625 1.091563 2.165625 3.433806 3.433801 8 H 3.413518 2.144502 1.096950 2.170654 3.957285 9 H 3.954903 3.411698 2.122974 1.096807 3.587419 10 H 3.638815 4.126406 3.638821 2.399378 2.399370 11 H 2.122977 3.411702 3.954899 3.587414 1.096807 12 B 2.523996 2.907850 2.523993 1.514135 1.514140 6 7 8 9 10 6 H 0.000000 7 H 2.453212 0.000000 8 H 4.283921 2.453217 0.000000 9 H 5.048483 4.285681 2.435427 0.000000 10 H 4.556831 5.217969 4.556836 2.782071 0.000000 11 H 2.435439 4.285683 5.048480 4.564937 2.782045 12 B 3.528100 3.999413 3.528094 2.312602 1.218556 11 12 11 H 0.000000 12 B 2.312598 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 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 1.219544 0.677031 0.000000 2 6 0 0.000012 1.375077 0.000006 3 6 0 -1.219529 0.677053 -0.000009 4 6 0 -1.277853 -0.720530 -0.000009 5 6 0 1.277839 -0.720550 -0.000001 6 1 0 2.141972 1.270685 0.000001 7 1 0 0.000024 2.466640 0.000011 8 1 0 -2.141949 1.270720 -0.000014 9 1 0 -2.282483 -1.160648 -0.000015 10 1 0 -0.000015 -2.751329 0.000006 11 1 0 2.282455 -1.160699 -0.000002 12 5 0 -0.000016 -1.532772 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100671 5.3404390 2.7119636 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98371 -9.98370 -9.97445 -9.94512 -9.94511 Alpha occ. eigenvalues -- -6.47352 -0.60436 -0.51955 -0.46081 -0.36650 Alpha occ. eigenvalues -- -0.32168 -0.28948 -0.20934 -0.20377 -0.18997 Alpha occ. eigenvalues -- -0.16884 -0.13210 -0.09168 -0.08373 -0.03494 Alpha occ. eigenvalues -- 0.01096 Alpha virt. eigenvalues -- 0.21471 0.23248 0.26833 0.31518 0.33511 Alpha virt. eigenvalues -- 0.35284 0.35781 0.37024 0.41016 0.45224 Alpha virt. eigenvalues -- 0.48958 0.50922 0.51674 0.61214 0.61781 Alpha virt. eigenvalues -- 0.67922 0.69088 0.73801 0.76094 0.78822 Alpha virt. eigenvalues -- 0.80228 0.80420 0.81752 0.82596 0.83736 Alpha virt. eigenvalues -- 0.85614 0.86862 0.93698 0.98935 1.00622 Alpha virt. eigenvalues -- 1.01161 1.03242 1.03473 1.05597 1.11354 Alpha virt. eigenvalues -- 1.13414 1.16340 1.18822 1.26626 1.28274 Alpha virt. eigenvalues -- 1.30645 1.39422 1.39747 1.40915 1.48832 Alpha virt. eigenvalues -- 1.55975 1.58317 1.61775 1.62223 1.63726 Alpha virt. eigenvalues -- 1.75578 1.84649 1.86818 2.00416 2.06996 Alpha virt. eigenvalues -- 2.07252 2.08979 2.11655 2.11764 2.15267 Alpha virt. eigenvalues -- 2.18616 2.20393 2.28171 2.36345 2.45620 Alpha virt. eigenvalues -- 2.48199 2.50345 2.52048 2.53011 2.53658 Alpha virt. eigenvalues -- 2.58790 2.59183 2.60326 2.66643 2.66844 Alpha virt. eigenvalues -- 2.67680 2.73895 2.74832 2.77912 2.81027 Alpha virt. eigenvalues -- 2.88095 2.91976 2.93100 3.13314 3.19481 Alpha virt. eigenvalues -- 3.24182 3.31673 3.41496 3.42244 3.50865 Alpha virt. eigenvalues -- 3.61992 3.66296 3.86817 4.07546 4.38386 Alpha virt. eigenvalues -- 4.41712 4.61094 4.68161 4.95132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860358 0.528414 -0.039750 -0.031091 0.574410 0.322490 2 C 0.528414 4.990298 0.528417 -0.037433 -0.037433 -0.070266 3 C -0.039750 0.528417 4.860358 0.574407 -0.031092 0.007305 4 C -0.031091 -0.037433 0.574407 4.812718 -0.011745 0.000213 5 C 0.574410 -0.037433 -0.031092 -0.011745 4.812720 -0.052697 6 H 0.322490 -0.070266 0.007305 0.000213 -0.052697 0.836433 7 H -0.054918 0.340012 -0.054918 0.006201 0.006201 -0.009967 8 H 0.007305 -0.070266 0.322490 -0.052697 0.000213 -0.000270 9 H 0.000827 0.008773 -0.043554 0.310715 0.003113 0.000018 10 H 0.001129 0.001589 0.001129 -0.026267 -0.026268 -0.000189 11 H -0.043555 0.008773 0.000827 0.003113 0.310716 -0.016085 12 B -0.017361 -0.078093 -0.017361 0.559735 0.559732 0.009118 7 8 9 10 11 12 1 C -0.054918 0.007305 0.000827 0.001129 -0.043555 -0.017361 2 C 0.340012 -0.070266 0.008773 0.001589 0.008773 -0.078093 3 C -0.054918 0.322490 -0.043554 0.001129 0.000827 -0.017361 4 C 0.006201 -0.052697 0.310715 -0.026267 0.003113 0.559735 5 C 0.006201 0.000213 0.003113 -0.026268 0.310716 0.559732 6 H -0.009967 -0.000270 0.000018 -0.000189 -0.016085 0.009118 7 H 0.803729 -0.009967 -0.000282 0.000012 -0.000282 0.000674 8 H -0.009967 0.836432 -0.016085 -0.000189 0.000018 0.009118 9 H -0.000282 -0.016085 0.840632 -0.002387 -0.000154 -0.060618 10 H 0.000012 -0.000189 -0.002387 0.957669 -0.002387 0.320837 11 H -0.000282 0.000018 -0.000154 -0.002387 0.840631 -0.060617 12 B 0.000674 0.009118 -0.060618 0.320837 -0.060617 3.844421 Mulliken charges: 1 1 C -0.108257 2 C -0.112785 3 C -0.108257 4 C -0.107869 5 C -0.107870 6 H -0.026102 7 H -0.026494 8 H -0.026102 9 H -0.040999 10 H -0.224678 11 H -0.040999 12 B -0.069587 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134359 2 C -0.139279 3 C -0.134359 4 C -0.148868 5 C -0.148869 12 B -0.294265 Electronic spatial extent (au): = 498.9069 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.8449 Z= 0.0000 Tot= 2.8449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8554 YY= -49.9595 ZZ= -41.9735 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4074 YY= -4.6967 ZZ= 3.2893 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 28.3825 ZZZ= 0.0000 XYY= 0.0002 XXY= 4.6357 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.6203 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7688 YYYY= -431.1242 ZZZZ= -47.1664 XXXY= -0.0002 XXXZ= -0.0005 YYYX= -0.0005 YYYZ= 0.0006 ZZZX= -0.0006 ZZZY= 0.0003 XXYY= -124.8702 XXZZ= -70.9438 YYZZ= -73.2486 XXYZ= 0.0001 YYXZ= -0.0002 ZZXY= -0.0001 N-N= 1.883688563213D+02 E-N=-8.921689055385D+02 KE= 2.169331224869D+02 1\1\GINC-DYN1191-56\FOpt\RB3LYP\6-31G(d,p)\C5H6B1(1-)\YF1411\28-Jan-20 14\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Boratabenzene- Optimis ation\\-1,1\C,1.2195472845,-0.6760739034,-0.000005503\C,0.0000174394,- 1.3741249939,-0.0000108757\C,-1.2195258286,-0.6761054505,0.0000039622\ C,-1.2778551815,0.721477302,0.0000035263\C,1.2778367287,0.7215064059,- 0.0000043206\H,2.1419775164,-1.2697250604,-0.0000062998\H,0.0000335304 ,-2.465687836,-0.0000158563\H,-2.1419438685,-1.2697755189,0.0000087094 \H,-2.2824861173,1.1615925586,0.0000098387\H,-0.0000246561,2.752281171 9,-0.0000108239\H,2.282451166,1.161659641,-0.0000029999\B,-0.000021013 5,1.5337246838,-0.0000223572\\Version=EM64M-G09RevD.01\State=1-A\HF=-2 19.0205305\RMSD=4.370e-09\RMSF=3.126e-05\Dipole=0.0000164,-1.1192753,- 0.0000002\Quadrupole=1.0463767,-3.4918693,2.4454926,0.0000654,0.000006 ,0.000016\PG=C01 [X(C5H6B1)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 2 minutes 46.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 16:32:03 2014.