Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2580. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\borazine\wfong_boraz ine_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- borazine optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13995 -0.0999 -0.02037 H 1.60218 2.06025 -0.02018 H -2.1401 4.22088 -0.02345 B -1.58998 3.2686 -0.02249 B 0.5025 2.06017 -0.02082 B -1.59019 0.85242 -0.02082 N -0.19503 0.85242 -0.02082 H 0.09357 0.35238 -0.83731 N -0.19515 3.26868 -0.02202 H 0.09394 3.76795 -0.83881 N -2.28758 2.06039 -0.0215 H -2.86474 2.06102 0.79513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.0996 estimate D2E/DX2 ! ! R2 R(2,5) 1.0997 estimate D2E/DX2 ! ! R3 R(3,4) 1.0998 estimate D2E/DX2 ! ! R4 R(4,9) 1.3948 estimate D2E/DX2 ! ! R5 R(4,11) 1.3951 estimate D2E/DX2 ! ! R6 R(5,7) 1.3947 estimate D2E/DX2 ! ! R7 R(5,9) 1.3954 estimate D2E/DX2 ! ! R8 R(6,7) 1.3952 estimate D2E/DX2 ! ! R9 R(6,11) 1.3948 estimate D2E/DX2 ! ! R10 R(7,8) 1.0 estimate D2E/DX2 ! ! R11 R(9,10) 1.0 estimate D2E/DX2 ! ! R12 R(11,12) 1.0 estimate D2E/DX2 ! ! A1 A(3,4,9) 120.0113 estimate D2E/DX2 ! ! A2 A(3,4,11) 119.984 estimate D2E/DX2 ! ! A3 A(9,4,11) 120.0047 estimate D2E/DX2 ! ! A4 A(2,5,7) 120.0128 estimate D2E/DX2 ! ! A5 A(2,5,9) 119.993 estimate D2E/DX2 ! ! A6 A(7,5,9) 119.9942 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.9972 estimate D2E/DX2 ! ! A8 A(1,6,11) 120.0043 estimate D2E/DX2 ! ! A9 A(7,6,11) 119.9985 estimate D2E/DX2 ! ! A10 A(5,7,6) 120.0086 estimate D2E/DX2 ! ! A11 A(5,7,8) 106.7782 estimate D2E/DX2 ! ! A12 A(6,7,8) 106.7746 estimate D2E/DX2 ! ! A13 A(4,9,5) 119.994 estimate D2E/DX2 ! ! A14 A(4,9,10) 106.7885 estimate D2E/DX2 ! ! A15 A(5,9,10) 106.772 estimate D2E/DX2 ! ! A16 A(4,11,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,11,12) 106.7765 estimate D2E/DX2 ! ! A18 A(6,11,12) 106.7808 estimate D2E/DX2 ! ! D1 D(3,4,9,5) -179.9995 estimate D2E/DX2 ! ! D2 D(3,4,9,10) -58.5222 estimate D2E/DX2 ! ! D3 D(11,4,9,5) 0.0131 estimate D2E/DX2 ! ! D4 D(11,4,9,10) 121.4904 estimate D2E/DX2 ! ! D5 D(3,4,11,6) 179.975 estimate D2E/DX2 ! ! D6 D(3,4,11,12) -58.5417 estimate D2E/DX2 ! ! D7 D(9,4,11,6) -0.0376 estimate D2E/DX2 ! ! D8 D(9,4,11,12) 121.4456 estimate D2E/DX2 ! ! D9 D(2,5,7,6) 179.9619 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -58.5558 estimate D2E/DX2 ! ! D11 D(9,5,7,6) -0.0568 estimate D2E/DX2 ! ! D12 D(9,5,7,8) 121.4256 estimate D2E/DX2 ! ! D13 D(2,5,9,4) -179.9846 estimate D2E/DX2 ! ! D14 D(2,5,9,10) 58.53 estimate D2E/DX2 ! ! D15 D(7,5,9,4) 0.0341 estimate D2E/DX2 ! ! D16 D(7,5,9,10) -121.4513 estimate D2E/DX2 ! ! D17 D(1,6,7,5) -179.9729 estimate D2E/DX2 ! ! D18 D(1,6,7,8) 58.5429 estimate D2E/DX2 ! ! D19 D(11,6,7,5) 0.0323 estimate D2E/DX2 ! ! D20 D(11,6,7,8) -121.4518 estimate D2E/DX2 ! ! D21 D(1,6,11,4) -179.9798 estimate D2E/DX2 ! ! D22 D(1,6,11,12) 58.5391 estimate D2E/DX2 ! ! D23 D(7,6,11,4) 0.0149 estimate D2E/DX2 ! ! D24 D(7,6,11,12) -121.4662 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 1 0 -2.139954 -0.099900 -0.020367 2 1 0 1.602183 2.060248 -0.020183 3 1 0 -2.140098 4.220880 -0.023448 4 5 0 -1.589976 3.268599 -0.022495 5 5 0 0.502503 2.060168 -0.020817 6 5 0 -1.590195 0.852417 -0.020817 7 7 0 -0.195035 0.852417 -0.020817 8 1 0 0.093573 0.352378 -0.837313 9 7 0 -0.195151 3.268677 -0.022016 10 1 0 0.093941 3.767950 -0.838810 11 7 0 -2.287577 2.060393 -0.021499 12 1 0 -2.864743 2.061018 0.795127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.320860 0.000000 3 H 4.320781 4.321228 0.000000 4 B 3.413102 3.413209 1.099761 0.000000 5 B 3.412986 1.099680 3.413506 2.416356 0.000000 6 B 1.099610 3.413229 3.413055 2.416183 2.416205 7 N 2.165553 2.165375 3.889707 2.789946 1.394712 8 H 2.420867 2.420832 4.540591 3.464478 1.936604 9 N 3.889675 2.165806 2.165528 1.394825 1.395427 10 H 4.540969 2.420990 2.420928 1.936827 1.937151 11 N 2.165331 3.889760 2.165516 1.395138 2.790080 12 H 2.420727 4.540723 2.420781 1.936954 3.464696 6 7 8 9 10 6 B 0.000000 7 N 1.395160 0.000000 8 H 1.936951 1.000000 0.000000 9 N 2.790065 2.416260 3.041853 0.000000 10 H 3.464933 3.041867 3.415572 1.000000 0.000000 11 N 1.394829 2.416183 3.041832 2.416236 3.042265 12 H 1.936738 3.042010 3.786284 3.041856 3.786447 11 12 11 N 0.000000 12 H 1.000000 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 -1.240010 2.163763 0.063343 2 1 0 2.487910 -0.006594 -0.185644 3 1 0 -1.251943 -2.157001 0.063870 4 5 0 -0.700448 -1.206225 0.027094 5 5 0 1.390684 -0.003512 -0.112272 6 5 0 -0.694071 1.209949 0.026864 7 7 0 0.698029 1.206139 -0.065419 8 1 0 1.041397 1.704756 0.730495 9 7 0 0.691285 -1.210112 -0.065645 10 1 0 1.032383 -1.710805 0.729943 11 7 0 -1.393231 0.003881 0.072959 12 1 0 -2.023147 0.005465 -0.703703 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6037020 5.5959224 2.8597079 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 204.5543330305 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= 4.94D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.565751225 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0042 ********************************************************************** 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 -- -14.30078 -14.30065 -14.30065 -6.73852 -6.73368 Alpha occ. eigenvalues -- -6.73366 -0.91503 -0.85437 -0.85430 -0.53588 Alpha occ. eigenvalues -- -0.53323 -0.53272 -0.46507 -0.44364 -0.43918 Alpha occ. eigenvalues -- -0.41099 -0.35268 -0.33807 -0.31076 -0.28068 Alpha occ. eigenvalues -- -0.25708 Alpha virt. eigenvalues -- -0.00001 0.00355 0.07518 0.08958 0.11033 Alpha virt. eigenvalues -- 0.11908 0.20924 0.21957 0.22518 0.25303 Alpha virt. eigenvalues -- 0.27215 0.27455 0.31737 0.37505 0.37572 Alpha virt. eigenvalues -- 0.41049 0.41969 0.45423 0.47664 0.48482 Alpha virt. eigenvalues -- 0.52576 0.59129 0.60999 0.70511 0.72123 Alpha virt. eigenvalues -- 0.73908 0.73930 0.80626 0.83562 0.84010 Alpha virt. eigenvalues -- 0.84446 0.86684 0.87573 0.92002 0.92467 Alpha virt. eigenvalues -- 0.92842 0.94246 0.96314 0.99470 1.03185 Alpha virt. eigenvalues -- 1.05066 1.11435 1.12956 1.21239 1.21374 Alpha virt. eigenvalues -- 1.26928 1.30795 1.33730 1.43681 1.63020 Alpha virt. eigenvalues -- 1.64303 1.67229 1.68878 1.69085 1.70380 Alpha virt. eigenvalues -- 1.71284 1.79793 1.80205 1.86460 1.86628 Alpha virt. eigenvalues -- 1.99021 1.99232 2.10440 2.11241 2.13400 Alpha virt. eigenvalues -- 2.18173 2.24827 2.26831 2.30903 2.43420 Alpha virt. eigenvalues -- 2.43641 2.47116 2.47892 2.53052 2.56718 Alpha virt. eigenvalues -- 2.65536 2.68666 2.70545 2.70758 2.74479 Alpha virt. eigenvalues -- 2.75798 2.81044 2.88403 2.90761 2.91863 Alpha virt. eigenvalues -- 3.00379 3.10210 3.37995 3.39840 3.40904 Alpha virt. eigenvalues -- 3.41193 3.42923 3.56484 3.57240 3.60181 Alpha virt. eigenvalues -- 3.78923 4.23228 4.23746 4.24726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.797842 -0.000193 -0.000192 0.003747 0.003661 0.389882 2 H -0.000193 0.787703 -0.000193 0.004162 0.391870 0.004163 3 H -0.000192 -0.000193 0.797878 0.389888 0.003661 0.003748 4 B 0.003747 0.004162 0.389888 3.559070 -0.018464 -0.020492 5 B 0.003661 0.391870 0.003661 -0.018464 3.552500 -0.018490 6 B 0.389882 0.004163 0.003748 -0.020492 -0.018490 3.559134 7 N -0.053219 -0.050330 -0.000590 -0.036340 0.467815 0.470960 8 H -0.002973 -0.005815 0.000056 0.001697 -0.028478 -0.029637 9 N -0.000591 -0.050353 -0.053201 0.471150 0.467415 -0.036345 10 H 0.000056 -0.005801 -0.002978 -0.029645 -0.028460 0.001697 11 N -0.053014 -0.000423 -0.053032 0.468869 -0.035082 0.469086 12 H -0.004050 0.000072 -0.004043 -0.030321 0.002462 -0.030328 7 8 9 10 11 12 1 H -0.053219 -0.002973 -0.000591 0.000056 -0.053014 -0.004050 2 H -0.050330 -0.005815 -0.050353 -0.005801 -0.000423 0.000072 3 H -0.000590 0.000056 -0.053201 -0.002978 -0.053032 -0.004043 4 B -0.036340 0.001697 0.471150 -0.029645 0.468869 -0.030321 5 B 0.467815 -0.028478 0.467415 -0.028460 -0.035082 0.002462 6 B 0.470960 -0.029637 -0.036345 0.001697 0.469086 -0.030328 7 N 6.333991 0.349944 -0.046536 0.002308 -0.040194 0.003543 8 H 0.349944 0.465866 0.002314 -0.000351 0.003966 -0.000182 9 N -0.046536 0.002314 6.334446 0.349936 -0.040163 0.003538 10 H 0.002308 -0.000351 0.349936 0.465869 0.003967 -0.000182 11 N -0.040194 0.003966 -0.040163 0.003967 6.332288 0.346192 12 H 0.003543 -0.000182 0.003538 -0.000182 0.346192 0.471132 Mulliken charges: 1 1 H -0.080955 2 H -0.074860 3 H -0.081000 4 B 0.236679 5 B 0.239591 6 B 0.236621 7 N -0.401353 8 H 0.243595 9 N -0.401610 10 H 0.243584 11 N -0.402460 12 H 0.242168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.155679 5 B 0.164731 6 B 0.155665 7 N -0.157758 9 N -0.158026 11 N -0.160291 Electronic spatial extent (au): = 445.7070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1761 Y= 0.0005 Z= 0.9372 Tot= 0.9536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1649 YY= -38.1209 ZZ= -32.4442 XY= -0.0039 XZ= 5.2299 YZ= -0.0136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2549 YY= -2.2109 ZZ= 3.4658 XY= -0.0039 XZ= 5.2299 YZ= -0.0136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7899 YYY= -0.0417 ZZZ= 1.2679 XYY= 5.3075 XXY= 0.0403 XXZ= -2.8829 XZZ= 0.4130 YZZ= 0.0027 YYZ= 8.2794 XYZ= 0.0290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.7445 YYYY= -311.8583 ZZZZ= -37.7121 XXXY= -0.0116 XXXZ= 17.9811 YYYX= -0.0238 YYYZ= -0.0787 ZZZX= 6.6024 ZZZY= -0.0141 XXYY= -102.8160 XXZZ= -51.0832 YYZZ= -51.4493 XXYZ= 0.0083 YYXZ= 10.2032 ZZXY= -0.0002 N-N= 2.045543330305D+02 E-N=-9.738172743577D+02 KE= 2.415539001192D+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 1 -0.029912933 -0.051761313 -0.001246264 2 1 0.059453350 0.000004321 -0.008847835 3 1 -0.029865527 0.051662754 -0.001344337 4 5 0.008407400 -0.013528799 0.000619552 5 5 -0.016787873 0.000433118 0.006615946 6 5 0.008728242 0.013494569 0.000570826 7 7 0.006068121 -0.017377521 -0.018819067 8 1 0.022004286 -0.033493569 0.004745680 9 7 0.006511733 0.016916767 -0.018811426 10 1 0.021995520 0.033479752 0.004722278 11 7 -0.015594316 0.000169993 0.035945686 12 1 -0.041008001 -0.000000072 -0.004151039 ------------------------------------------------------------------- Cartesian Forces: Max 0.059453350 RMS 0.023246849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059782529 RMS 0.023947022 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02285 0.02286 0.02287 0.02287 0.02288 Eigenvalues --- 0.02289 0.04180 0.04187 0.04508 0.11522 Eigenvalues --- 0.12354 0.12355 0.16000 0.16000 0.16000 Eigenvalues --- 0.22680 0.22683 0.22686 0.33709 0.33718 Eigenvalues --- 0.33725 0.42690 0.42707 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 0.47688 0.47688 0.47688 RFO step: Lambda=-8.48358344D-02 EMin= 2.28471534D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.07851549 RMS(Int)= 0.00236739 Iteration 2 RMS(Cart)= 0.00197205 RMS(Int)= 0.00064918 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00064917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.05978 0.00000 0.11149 0.11149 2.18945 R2 2.07809 0.05945 0.00000 0.11088 0.11088 2.18898 R3 2.07825 0.05968 0.00000 0.11133 0.11133 2.18958 R4 2.63584 0.04971 0.00000 0.07118 0.07118 2.70702 R5 2.63643 0.05098 0.00000 0.07306 0.07308 2.70951 R6 2.63562 0.05094 0.00000 0.07292 0.07290 2.70852 R7 2.63697 0.05044 0.00000 0.07236 0.07234 2.70931 R8 2.63647 0.04952 0.00000 0.07099 0.07099 2.70747 R9 2.63584 0.05115 0.00000 0.07324 0.07325 2.70910 R10 1.88973 0.01922 0.00000 0.02694 0.02694 1.91667 R11 1.88973 0.01922 0.00000 0.02693 0.02693 1.91666 R12 1.88973 0.02028 0.00000 0.02842 0.02842 1.91814 A1 2.09459 -0.00237 0.00000 -0.00371 -0.00397 2.09062 A2 2.09411 -0.00241 0.00000 -0.00384 -0.00410 2.09001 A3 2.09448 0.00478 0.00000 0.00755 0.00807 2.10255 A4 2.09462 -0.00340 0.00000 -0.00642 -0.00672 2.08790 A5 2.09427 -0.00341 0.00000 -0.00645 -0.00675 2.08752 A6 2.09429 0.00682 0.00000 0.01287 0.01326 2.10755 A7 2.09435 -0.00236 0.00000 -0.00370 -0.00396 2.09039 A8 2.09447 -0.00242 0.00000 -0.00388 -0.00414 2.09033 A9 2.09437 0.00478 0.00000 0.00757 0.00809 2.10246 A10 2.09455 -0.00609 0.00000 -0.01105 -0.01148 2.08307 A11 1.86363 0.00692 0.00000 0.04280 0.04098 1.90461 A12 1.86357 0.01287 0.00000 0.06250 0.06118 1.92475 A13 2.09429 -0.00603 0.00000 -0.01094 -0.01137 2.08292 A14 1.86381 0.01285 0.00000 0.06249 0.06116 1.92497 A15 1.86352 0.00690 0.00000 0.04274 0.04091 1.90443 A16 2.09440 -0.00427 0.00000 -0.00602 -0.00665 2.08774 A17 1.86360 0.00971 0.00000 0.05382 0.05184 1.91544 A18 1.86368 0.00972 0.00000 0.05386 0.05187 1.91555 D1 -3.14158 -0.00026 0.00000 0.00284 0.00268 -3.13891 D2 -1.02140 0.01589 0.00000 0.10681 0.10735 -0.91406 D3 0.00023 0.00005 0.00000 0.00360 0.00356 0.00379 D4 2.12041 0.01620 0.00000 0.10757 0.10823 2.22864 D5 3.14116 -0.00260 0.00000 -0.01116 -0.01125 3.12991 D6 -1.02175 0.01590 0.00000 0.10388 0.10435 -0.91740 D7 -0.00066 -0.00291 0.00000 -0.01192 -0.01214 -0.01279 D8 2.11963 0.01559 0.00000 0.10312 0.10346 2.22309 D9 3.14093 -0.00554 0.00000 -0.02764 -0.02781 3.11312 D10 -1.02199 0.01354 0.00000 0.08608 0.08625 -0.93574 D11 -0.00099 -0.00282 0.00000 -0.00472 -0.00514 -0.00613 D12 2.11928 0.01626 0.00000 0.10900 0.10892 2.22820 D13 -3.14132 0.00554 0.00000 0.02764 0.02781 -3.11352 D14 1.02154 -0.01353 0.00000 -0.08605 -0.08622 0.93532 D15 0.00060 0.00282 0.00000 0.00472 0.00514 0.00574 D16 -2.11973 -0.01626 0.00000 -0.10896 -0.10888 -2.22861 D17 -3.14112 0.00027 0.00000 -0.00278 -0.00262 3.13944 D18 1.02177 -0.01588 0.00000 -0.10680 -0.10733 0.91443 D19 0.00056 -0.00005 0.00000 -0.00361 -0.00357 -0.00301 D20 -2.11973 -0.01620 0.00000 -0.10762 -0.10828 -2.22802 D21 -3.14124 0.00259 0.00000 0.01109 0.01119 -3.13005 D22 1.02170 -0.01591 0.00000 -0.10393 -0.10440 0.91730 D23 0.00026 0.00291 0.00000 0.01192 0.01213 0.01239 D24 -2.11999 -0.01559 0.00000 -0.10311 -0.10345 -2.22344 Item Value Threshold Converged? Maximum Force 0.059783 0.000450 NO RMS Force 0.023947 0.000300 NO Maximum Displacement 0.225323 0.001800 NO RMS Displacement 0.077722 0.001200 NO Predicted change in Energy=-4.981371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.187203 -0.181627 -0.004265 2 1 0 1.692016 2.060384 -0.056710 3 1 0 -2.187288 4.302552 -0.007459 4 5 0 -1.606921 3.299729 -0.014544 5 5 0 0.533660 2.060248 -0.058810 6 5 0 -1.607120 0.821269 -0.012855 7 7 0 -0.174785 0.814354 -0.045733 8 1 0 0.156528 0.235639 -0.809955 9 7 0 -0.174813 3.306620 -0.046935 10 1 0 0.156970 3.884571 -0.811524 11 7 0 -2.327589 2.060449 0.010547 12 1 0 -2.983979 2.061060 0.784791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.480815 0.000000 3 H 4.484180 4.480930 0.000000 4 B 3.529402 3.524307 1.158675 0.000000 5 B 3.525915 1.158358 3.526204 2.473936 0.000000 6 B 1.158607 3.524433 3.529300 2.478461 2.473888 7 N 2.245779 2.244473 4.027302 2.868637 1.433290 8 H 2.513229 2.500959 4.762063 3.623683 2.008892 9 N 4.027332 2.244604 2.245772 1.432491 1.433707 10 H 4.762435 2.500754 2.513319 2.022011 2.009136 11 N 2.246516 4.020167 2.246560 1.433809 2.862089 12 H 2.507411 4.751111 2.507321 2.017307 3.617381 6 7 8 9 10 6 B 0.000000 7 N 1.432729 0.000000 8 H 2.022074 1.014256 0.000000 9 N 2.868734 2.492267 3.181652 0.000000 10 H 3.624046 3.181625 3.648932 1.014251 0.000000 11 N 1.433594 2.488069 3.189669 2.488110 3.190024 12 H 2.017192 3.183649 3.967135 3.183489 3.967238 11 12 11 N 0.000000 12 H 1.015038 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 -1.309428 2.232693 0.068576 2 1 0 2.576553 0.018676 -0.205241 3 1 0 -1.277057 -2.251370 0.069194 4 5 0 -0.705349 -1.244394 0.028237 5 5 0 1.422469 0.010470 -0.106164 6 5 0 -0.723479 1.234001 0.027992 7 7 0 0.706492 1.251231 -0.059166 8 1 0 1.096466 1.832339 0.674966 9 7 0 0.724455 -1.240971 -0.059394 10 1 0 1.123230 -1.816495 0.674400 11 7 0 -1.434464 -0.010336 0.064284 12 1 0 -2.153354 -0.015697 -0.652285 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2876117 5.2767502 2.6868484 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 198.5730805711 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= 5.89D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\borazine\wfong_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000009 -0.001992 -0.004985 Ang= 0.62 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367172. 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) = -242.613673975 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0080 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 1 -0.010312549 -0.017652237 -0.000717081 2 1 0.020481317 -0.000008302 -0.008144165 3 1 -0.010287718 0.017625001 -0.000754924 4 5 0.004338613 -0.006769331 0.000050327 5 5 -0.008464608 0.000197485 0.003463084 6 5 0.004508021 0.006741972 0.000013902 7 7 -0.007602280 0.007839757 -0.024606015 8 1 0.012786242 -0.019453904 0.016081452 9 7 -0.007398651 -0.008069074 -0.024595855 10 1 0.012769514 0.019464163 0.016061166 11 7 0.012518714 0.000095291 0.038677733 12 1 -0.023336614 -0.000010821 -0.015529625 ------------------------------------------------------------------- Cartesian Forces: Max 0.038677733 RMS 0.013968061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020466529 RMS 0.008985251 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.79D-02 DEPred=-4.98D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 5.0454D-01 1.4013D+00 Trust test= 9.62D-01 RLast= 4.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02248 0.02287 0.02287 0.02287 0.02288 Eigenvalues --- 0.02291 0.03823 0.03863 0.04125 0.11908 Eigenvalues --- 0.12680 0.12713 0.15997 0.16000 0.16000 Eigenvalues --- 0.22526 0.22530 0.22598 0.33695 0.33714 Eigenvalues --- 0.33735 0.42731 0.42765 0.46435 0.46461 Eigenvalues --- 0.46462 0.47368 0.47688 0.47688 0.51721 RFO step: Lambda=-3.90001423D-02 EMin= 2.24821045D-02 Quartic linear search produced a step of 1.02652. Iteration 1 RMS(Cart)= 0.09248806 RMS(Int)= 0.04209029 Iteration 2 RMS(Cart)= 0.03253807 RMS(Int)= 0.00649178 Iteration 3 RMS(Cart)= 0.00144260 RMS(Int)= 0.00631596 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00631596 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00631596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18945 0.02044 0.11444 -0.03740 0.07705 2.26650 R2 2.18898 0.02047 0.11383 -0.03651 0.07732 2.26630 R3 2.18958 0.02040 0.11428 -0.03734 0.07695 2.26653 R4 2.70702 0.01158 0.07307 -0.04467 0.02840 2.73542 R5 2.70951 0.01235 0.07502 -0.04430 0.03088 2.74038 R6 2.70852 0.01302 0.07483 -0.04140 0.03326 2.74179 R7 2.70931 0.01281 0.07426 -0.04138 0.03271 2.74203 R8 2.70747 0.01148 0.07288 -0.04471 0.02817 2.73563 R9 2.70910 0.01243 0.07520 -0.04425 0.03111 2.74021 R10 1.91667 0.00316 0.02765 -0.02153 0.00612 1.92279 R11 1.91666 0.00316 0.02764 -0.02152 0.00613 1.92278 R12 1.91814 0.00325 0.02917 -0.02302 0.00615 1.92430 A1 2.09062 -0.00041 -0.00408 0.00957 0.00238 2.09300 A2 2.09001 -0.00054 -0.00421 0.00851 0.00118 2.09120 A3 2.10255 0.00095 0.00828 -0.01807 -0.00356 2.09899 A4 2.08790 -0.00102 -0.00690 0.00760 -0.00302 2.08488 A5 2.08752 -0.00101 -0.00693 0.00778 -0.00288 2.08465 A6 2.10755 0.00199 0.01361 -0.01635 0.00227 2.10982 A7 2.09039 -0.00040 -0.00406 0.00962 0.00245 2.09284 A8 2.09033 -0.00056 -0.00425 0.00837 0.00101 2.09134 A9 2.10246 0.00096 0.00831 -0.01799 -0.00345 2.09901 A10 2.08307 -0.00178 -0.01178 0.01638 -0.00104 2.08202 A11 1.90461 0.00464 0.04206 0.06154 0.08612 1.99072 A12 1.92475 0.00775 0.06281 0.06173 0.10954 2.03429 A13 2.08292 -0.00174 -0.01167 0.01644 -0.00088 2.08204 A14 1.92497 0.00773 0.06279 0.06175 0.10952 2.03450 A15 1.90443 0.00463 0.04200 0.06158 0.08606 1.99050 A16 2.08774 -0.00040 -0.00683 0.01989 0.00621 2.09395 A17 1.91544 0.00582 0.05321 0.06230 0.09695 2.01239 A18 1.91555 0.00582 0.05324 0.06230 0.09699 2.01253 D1 -3.13891 0.00004 0.00275 0.02057 0.02194 -3.11696 D2 -0.91406 0.01290 0.11019 0.18622 0.30008 -0.61398 D3 0.00379 0.00029 0.00366 0.01776 0.02083 0.02462 D4 2.22864 0.01314 0.11110 0.18341 0.29896 2.52760 D5 3.12991 -0.00135 -0.01155 0.00448 -0.00769 3.12221 D6 -0.91740 0.01262 0.10712 0.17605 0.28608 -0.63132 D7 -0.01279 -0.00160 -0.01246 0.00729 -0.00658 -0.01937 D8 2.22309 0.01238 0.10621 0.17887 0.28719 2.51028 D9 3.11312 -0.00321 -0.02855 -0.00680 -0.03649 3.07663 D10 -0.93574 0.01101 0.08854 0.15747 0.24731 -0.68843 D11 -0.00613 -0.00105 -0.00527 0.04379 0.03576 0.02963 D12 2.22820 0.01316 0.11181 0.20805 0.31956 2.54775 D13 -3.11352 0.00321 0.02855 0.00685 0.03655 -3.07696 D14 0.93532 -0.01100 -0.08851 -0.15748 -0.24728 0.68804 D15 0.00574 0.00106 0.00528 -0.04373 -0.03569 -0.02995 D16 -2.22861 -0.01315 -0.11177 -0.20806 -0.31952 -2.54813 D17 3.13944 -0.00004 -0.00269 -0.02069 -0.02201 3.11743 D18 0.91443 -0.01290 -0.11018 -0.18623 -0.30007 0.61436 D19 -0.00301 -0.00029 -0.00366 -0.01790 -0.02097 -0.02398 D20 -2.22802 -0.01314 -0.11115 -0.18344 -0.29903 -2.52705 D21 -3.13005 0.00135 0.01148 -0.00442 0.00769 -3.12237 D22 0.91730 -0.01263 -0.10717 -0.17601 -0.28609 0.63121 D23 0.01239 0.00160 0.01246 -0.00722 0.00665 0.01904 D24 -2.22344 -0.01238 -0.10620 -0.17881 -0.28713 -2.51056 Item Value Threshold Converged? Maximum Force 0.020467 0.000450 NO RMS Force 0.008985 0.000300 NO Maximum Displacement 0.337036 0.001800 NO RMS Displacement 0.120111 0.001200 NO Predicted change in Energy=-3.406935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.214503 -0.232010 0.039771 2 1 0 1.742391 2.060385 -0.193420 3 1 0 -2.214540 4.353030 0.036605 4 5 0 -1.612566 3.316178 0.003236 5 5 0 0.543292 2.060292 -0.173026 6 5 0 -1.612659 0.804848 0.004892 7 7 0 -0.168949 0.798281 -0.101415 8 1 0 0.242357 0.057288 -0.664491 9 7 0 -0.168937 3.322525 -0.102662 10 1 0 0.242776 4.062885 -0.666268 11 7 0 -2.335009 2.060529 0.069220 12 1 0 -3.154179 2.061017 0.674104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.578916 0.000000 3 H 4.585041 4.578912 0.000000 4 B 3.599069 3.587677 1.199395 0.000000 5 B 3.592404 1.199272 3.592524 2.501208 0.000000 6 B 1.199378 3.587766 3.599008 2.511330 2.501184 7 N 2.294717 2.292289 4.103624 2.904270 1.450892 8 H 2.572128 2.546450 4.998128 3.808801 2.084257 9 N 4.103577 2.292250 2.294739 1.447522 1.451018 10 H 4.998283 2.546063 2.572279 2.109053 2.084220 11 N 2.295892 4.085851 2.295896 1.450149 2.888478 12 H 2.557995 4.972826 2.557860 2.098109 3.793273 6 7 8 9 10 6 B 0.000000 7 N 1.447634 0.000000 8 H 2.109029 1.017496 0.000000 9 N 2.904237 2.524244 3.338651 0.000000 10 H 3.808924 3.338594 4.005598 1.017494 0.000000 11 N 1.450056 2.512808 3.345762 2.512776 3.345946 12 H 2.098115 3.332796 4.164520 3.332632 4.164538 11 12 11 N 0.000000 12 H 1.018294 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 -2.292047 -1.325318 0.061068 2 1 0 -0.000896 2.631480 -0.185596 3 1 0 2.292994 -1.323691 0.061641 4 5 0 1.255952 -0.722373 0.022802 5 5 0 -0.000585 1.438663 -0.061331 6 5 0 -1.255378 -0.723367 0.022579 7 7 0 -1.262388 0.722631 -0.045875 8 1 0 -2.003228 1.198591 0.463944 9 7 0 1.261856 0.723498 -0.046056 10 1 0 2.002369 1.200341 0.463408 11 7 0 0.000517 -1.447854 0.045069 12 1 0 0.000972 -2.333951 -0.456682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1560017 5.1149654 2.5886442 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 195.5467193376 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= 6.37D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\borazine\wfong_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709531 0.002123 -0.002102 -0.704668 Ang= 89.61 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367172. 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) = -242.653344909 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0102 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 1 0.000422852 0.000869228 -0.000175462 2 1 -0.000922987 -0.000010540 -0.008295188 3 1 0.000434319 -0.000871775 -0.000176927 4 5 -0.001198465 0.001994517 -0.000218610 5 5 0.001849868 0.000050347 0.006838090 6 5 -0.001140802 -0.002015478 -0.000238903 7 7 -0.011967061 0.020443670 -0.020806065 8 1 0.002975486 -0.005051919 0.017002007 9 7 -0.011887315 -0.020510453 -0.020794974 10 1 0.002954934 0.005072858 0.016990188 11 7 0.024265963 0.000045317 0.025951622 12 1 -0.005786792 -0.000015771 -0.016075778 ------------------------------------------------------------------- Cartesian Forces: Max 0.025951622 RMS 0.010956933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008539281 RMS 0.004978049 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.97D-02 DEPred=-3.41D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 8.4853D-01 3.1502D+00 Trust test= 1.16D+00 RLast= 1.05D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01645 0.02287 0.02287 0.02288 0.02288 Eigenvalues --- 0.02340 0.02728 0.03053 0.03155 0.13396 Eigenvalues --- 0.13974 0.14015 0.15946 0.16000 0.16000 Eigenvalues --- 0.22225 0.22229 0.22880 0.33014 0.33713 Eigenvalues --- 0.33723 0.42538 0.42608 0.46441 0.46461 Eigenvalues --- 0.46467 0.47445 0.47688 0.47688 0.57059 RFO step: Lambda=-1.88139000D-02 EMin= 1.64519907D-02 Quartic linear search produced a step of 0.92975. Iteration 1 RMS(Cart)= 0.07664627 RMS(Int)= 0.07962570 Iteration 2 RMS(Cart)= 0.05757319 RMS(Int)= 0.01458590 Iteration 3 RMS(Cart)= 0.00423119 RMS(Int)= 0.01388651 Iteration 4 RMS(Cart)= 0.00001461 RMS(Int)= 0.01388649 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.01388649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26650 -0.00097 0.07163 -0.04334 0.02830 2.29479 R2 2.26630 -0.00078 0.07189 -0.04267 0.02922 2.29552 R3 2.26653 -0.00098 0.07154 -0.04333 0.02822 2.29474 R4 2.73542 -0.00815 0.02641 -0.04179 -0.01538 2.72004 R5 2.74038 -0.00854 0.02871 -0.04459 -0.01569 2.72469 R6 2.74179 -0.00797 0.03093 -0.04423 -0.01349 2.72830 R7 2.74203 -0.00802 0.03041 -0.04415 -0.01392 2.72810 R8 2.73563 -0.00819 0.02619 -0.04180 -0.01562 2.72001 R9 2.74021 -0.00851 0.02892 -0.04460 -0.01549 2.72471 R10 1.92279 -0.00453 0.00569 -0.01763 -0.01194 1.91085 R11 1.92278 -0.00452 0.00570 -0.01763 -0.01193 1.91085 R12 1.92430 -0.00489 0.00572 -0.01882 -0.01310 1.91120 A1 2.09300 0.00216 0.00221 0.01897 0.01374 2.10675 A2 2.09120 0.00204 0.00110 0.01863 0.01230 2.10350 A3 2.09899 -0.00420 -0.00331 -0.03760 -0.02605 2.07294 A4 2.08488 0.00239 -0.00281 0.02404 0.01318 2.09806 A5 2.08465 0.00240 -0.00267 0.02406 0.01334 2.09799 A6 2.10982 -0.00476 0.00211 -0.04517 -0.02927 2.08055 A7 2.09284 0.00217 0.00228 0.01901 0.01386 2.10670 A8 2.09134 0.00203 0.00094 0.01865 0.01217 2.10351 A9 2.09901 -0.00420 -0.00321 -0.03766 -0.02603 2.07298 A10 2.08202 0.00445 -0.00097 0.04226 0.02631 2.10833 A11 1.99072 0.00100 0.08007 0.02083 0.06302 2.05375 A12 2.03429 -0.00053 0.10185 -0.01343 0.05141 2.08570 A13 2.08204 0.00445 -0.00082 0.04217 0.02636 2.10840 A14 2.03450 -0.00055 0.10183 -0.01343 0.05135 2.08585 A15 1.99050 0.00101 0.08002 0.02096 0.06307 2.05357 A16 2.09395 0.00425 0.00577 0.03569 0.02593 2.11988 A17 2.01239 0.00012 0.09014 0.00263 0.05391 2.06629 A18 2.01253 0.00011 0.09017 0.00256 0.05386 2.06639 D1 -3.11696 -0.00015 0.02040 0.00460 0.02407 -3.09289 D2 -0.61398 0.00806 0.27900 0.09133 0.37356 -0.24042 D3 0.02462 0.00005 0.01937 0.00188 0.02114 0.04576 D4 2.52760 0.00826 0.27796 0.08861 0.37062 2.89823 D5 3.12221 0.00009 -0.00715 0.02038 0.01292 3.13513 D6 -0.63132 0.00752 0.26598 0.08865 0.35727 -0.27405 D7 -0.01937 -0.00011 -0.00612 0.02309 0.01584 -0.00353 D8 2.51028 0.00731 0.26702 0.09136 0.36019 2.87048 D9 3.07663 0.00034 -0.03393 0.06426 0.02900 3.10562 D10 -0.68843 0.00778 0.22994 0.13664 0.36835 -0.32008 D11 0.02963 -0.00006 0.03324 0.02687 0.05718 0.08680 D12 2.54775 0.00738 0.29711 0.09924 0.39653 2.94428 D13 -3.07696 -0.00034 0.03399 -0.06416 -0.02882 -3.10579 D14 0.68804 -0.00777 -0.22991 -0.13661 -0.36829 0.31975 D15 -0.02995 0.00006 -0.03318 -0.02677 -0.05701 -0.08696 D16 -2.54813 -0.00738 -0.29708 -0.09922 -0.39647 -2.94461 D17 3.11743 0.00015 -0.02046 -0.00477 -0.02430 3.09313 D18 0.61436 -0.00806 -0.27899 -0.09136 -0.37358 0.24078 D19 -0.02398 -0.00006 -0.01950 -0.00210 -0.02148 -0.04546 D20 -2.52705 -0.00827 -0.27803 -0.08869 -0.37076 -2.89781 D21 -3.12237 -0.00009 0.00715 -0.02031 -0.01285 -3.13521 D22 0.63121 -0.00752 -0.26599 -0.08860 -0.35723 0.27398 D23 0.01904 0.00012 0.00618 -0.02297 -0.01566 0.00338 D24 -2.51056 -0.00731 -0.26696 -0.09127 -0.36005 -2.87061 Item Value Threshold Converged? Maximum Force 0.008539 0.000450 NO RMS Force 0.004978 0.000300 NO Maximum Displacement 0.439357 0.001800 NO RMS Displacement 0.132313 0.001200 NO Predicted change in Energy=-2.171264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.216015 -0.246627 0.097352 2 1 0 1.743712 2.060282 -0.418121 3 1 0 -2.215953 4.367746 0.094397 4 5 0 -1.609226 3.318283 0.023003 5 5 0 0.534432 2.060310 -0.303134 6 5 0 -1.609260 0.802754 0.024566 7 7 0 -0.181409 0.815095 -0.156733 8 1 0 0.292959 -0.034426 -0.431993 9 7 0 -0.181336 3.305608 -0.158097 10 1 0 0.293299 4.154755 -0.434060 11 7 0 -2.308317 2.060591 0.114649 12 1 0 -3.253411 2.060878 0.474719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.611614 0.000000 3 H 4.614374 4.611509 0.000000 4 B 3.616947 3.608234 1.214326 0.000000 5 B 3.612107 1.214734 3.612050 2.506817 0.000000 6 B 1.214351 3.608292 3.616922 2.515530 2.506842 7 N 2.308990 2.307576 4.101678 2.887372 1.443753 8 H 2.572973 2.548073 5.094197 3.881493 2.112542 9 N 4.101652 2.307436 2.309016 1.439385 1.443651 10 H 5.094234 2.547699 2.573126 2.127956 2.112341 11 N 2.309128 4.086904 2.309092 1.441844 2.873285 12 H 2.557963 5.076259 2.557851 2.118598 3.866887 6 7 8 9 10 6 B 0.000000 7 N 1.439369 0.000000 8 H 2.127852 1.011177 0.000000 9 N 2.887320 2.490514 3.384643 0.000000 10 H 3.881493 3.384611 4.189182 1.011179 0.000000 11 N 1.441856 2.479646 3.384457 2.479618 3.384525 12 H 2.118666 3.374597 4.217721 3.374530 4.217742 11 12 11 N 0.000000 12 H 1.011362 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 -2.308335 -1.332892 0.030086 2 1 0 0.002367 2.656855 -0.067704 3 1 0 2.306038 -1.336826 0.030387 4 5 0 1.257151 -0.725309 0.008697 5 5 0 0.001267 1.444222 0.003698 6 5 0 -1.258378 -0.723156 0.008580 7 7 0 -1.244671 0.715610 -0.030742 8 1 0 -2.093587 1.227328 0.169172 9 7 0 1.245842 0.713489 -0.030813 10 1 0 2.095594 1.223942 0.168794 11 7 0 -0.001210 -1.428977 0.025812 12 1 0 -0.001996 -2.418037 -0.185408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2010981 5.1587099 2.5934268 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 196.1425206635 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= 6.17D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\borazine\wfong_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000840 0.000000 0.000612 Ang= 0.12 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367172. 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) = -242.678063095 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 1 0.004101908 0.006986497 -0.000070435 2 1 -0.008618494 -0.000007655 -0.004933174 3 1 0.004100317 -0.006976805 -0.000059001 4 5 -0.004775916 0.007220607 0.000698295 5 5 0.008890827 -0.000043276 0.010418413 6 5 -0.004791606 -0.007229001 0.000701495 7 7 -0.006973583 0.015702375 -0.011266318 8 1 -0.000226661 -0.000488502 0.006897491 9 7 -0.006988502 -0.015663856 -0.011244336 10 1 -0.000244945 0.000501086 0.006890900 11 7 0.016489852 0.000007691 0.009085136 12 1 -0.000963196 -0.000009161 -0.007118466 ------------------------------------------------------------------- Cartesian Forces: Max 0.016489852 RMS 0.007289560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008813240 RMS 0.003995454 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.47D-02 DEPred=-2.17D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.30D+00 DXNew= 1.4270D+00 3.9046D+00 Trust test= 1.14D+00 RLast= 1.30D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01272 0.02287 0.02288 0.02289 0.02291 Eigenvalues --- 0.02373 0.02434 0.02440 0.02449 0.15333 Eigenvalues --- 0.15532 0.15540 0.15906 0.16000 0.16000 Eigenvalues --- 0.22014 0.22033 0.22626 0.33545 0.33713 Eigenvalues --- 0.33724 0.42346 0.42403 0.46434 0.46462 Eigenvalues --- 0.46476 0.47533 0.47688 0.47688 0.56400 RFO step: Lambda=-3.78389446D-03 EMin= 1.27235351D-02 Quartic linear search produced a step of 0.59397. Iteration 1 RMS(Cart)= 0.06546846 RMS(Int)= 0.02697409 Iteration 2 RMS(Cart)= 0.01711994 RMS(Int)= 0.00915214 Iteration 3 RMS(Cart)= 0.00036288 RMS(Int)= 0.00914180 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00914180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29479 -0.00809 0.01681 -0.03213 -0.01532 2.27947 R2 2.29552 -0.00811 0.01736 -0.03265 -0.01530 2.28022 R3 2.29474 -0.00808 0.01676 -0.03209 -0.01533 2.27941 R4 2.72004 -0.00678 -0.00913 -0.00892 -0.01805 2.70200 R5 2.72469 -0.00807 -0.00932 -0.01262 -0.02212 2.70257 R6 2.72830 -0.00881 -0.00801 -0.01644 -0.02428 2.70402 R7 2.72810 -0.00876 -0.00827 -0.01621 -0.02431 2.70379 R8 2.72001 -0.00677 -0.00928 -0.00886 -0.01813 2.70188 R9 2.72471 -0.00807 -0.00920 -0.01266 -0.02205 2.70267 R10 1.91085 -0.00157 -0.00709 0.00222 -0.00487 1.90598 R11 1.91085 -0.00157 -0.00709 0.00221 -0.00487 1.90598 R12 1.91120 -0.00163 -0.00778 0.00261 -0.00517 1.90603 A1 2.10675 0.00194 0.00816 0.00786 0.01110 2.11785 A2 2.10350 0.00198 0.00731 0.00872 0.01110 2.11460 A3 2.07294 -0.00392 -0.01547 -0.01659 -0.02225 2.05069 A4 2.09806 0.00253 0.00783 0.01670 0.01750 2.11556 A5 2.09799 0.00254 0.00792 0.01673 0.01762 2.11561 A6 2.08055 -0.00481 -0.01738 -0.01960 -0.02859 2.05196 A7 2.10670 0.00195 0.00823 0.00787 0.01118 2.11788 A8 2.10351 0.00197 0.00723 0.00874 0.01103 2.11454 A9 2.07298 -0.00392 -0.01546 -0.01662 -0.02226 2.05072 A10 2.10833 0.00471 0.01563 0.02223 0.02817 2.13650 A11 2.05375 -0.00065 0.03743 0.00329 0.01583 2.06958 A12 2.08570 -0.00317 0.03054 -0.01476 -0.00927 2.07643 A13 2.10840 0.00470 0.01566 0.02219 0.02815 2.13655 A14 2.08585 -0.00319 0.03050 -0.01484 -0.00941 2.07644 A15 2.05357 -0.00063 0.03746 0.00341 0.01596 2.06953 A16 2.11988 0.00333 0.01540 0.01407 0.01919 2.13907 A17 2.06629 -0.00129 0.03202 -0.00155 0.00570 2.07200 A18 2.06639 -0.00130 0.03199 -0.00160 0.00562 2.07201 D1 -3.09289 -0.00054 0.01430 -0.03087 -0.01640 -3.10929 D2 -0.24042 0.00287 0.22188 0.01255 0.23300 -0.00742 D3 0.04576 -0.00051 0.01256 -0.03622 -0.02390 0.02185 D4 2.89823 0.00290 0.22014 0.00720 0.22550 3.12372 D5 3.13513 0.00011 0.00767 -0.00783 -0.00125 3.13388 D6 -0.27405 0.00305 0.21221 0.03856 0.25064 -0.02341 D7 -0.00353 0.00009 0.00941 -0.00250 0.00624 0.00272 D8 2.87048 0.00303 0.21395 0.04390 0.25813 3.12861 D9 3.10562 0.00132 0.01722 0.05419 0.06988 -3.10768 D10 -0.32008 0.00424 0.21879 0.09381 0.31415 -0.00593 D11 0.08680 -0.00128 0.03396 -0.07545 -0.04204 0.04476 D12 2.94428 0.00165 0.23553 -0.03584 0.20222 -3.13668 D13 -3.10579 -0.00131 -0.01712 -0.05410 -0.06969 3.10771 D14 0.31975 -0.00424 -0.21875 -0.09373 -0.31406 0.00569 D15 -0.08696 0.00128 -0.03386 0.07554 0.04223 -0.04472 D16 -2.94461 -0.00164 -0.23549 0.03591 -0.20213 3.13644 D17 3.09313 0.00054 -0.01443 0.03075 0.01615 3.10928 D18 0.24078 -0.00288 -0.22189 -0.01262 -0.23310 0.00768 D19 -0.04546 0.00051 -0.01276 0.03605 0.02353 -0.02192 D20 -2.89781 -0.00291 -0.22022 -0.00732 -0.22572 -3.12352 D21 -3.13521 -0.00011 -0.00763 0.00787 0.00131 -3.13391 D22 0.27398 -0.00305 -0.21219 -0.03854 -0.25060 0.02339 D23 0.00338 -0.00008 -0.00930 0.00258 -0.00606 -0.00268 D24 -2.87061 -0.00302 -0.21386 -0.04382 -0.25796 -3.12858 Item Value Threshold Converged? Maximum Force 0.008813 0.000450 NO RMS Force 0.003995 0.000300 NO Maximum Displacement 0.294959 0.001800 NO RMS Displacement 0.080725 0.001200 NO Predicted change in Energy=-6.051579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.203626 -0.236929 0.130758 2 1 0 1.716124 2.060119 -0.574207 3 1 0 -2.203478 4.358119 0.128060 4 5 0 -1.604826 3.314747 0.038939 5 5 0 0.531844 2.060296 -0.342992 6 5 0 -1.604857 0.806305 0.040390 7 7 0 -0.194657 0.836645 -0.193422 8 1 0 0.303313 -0.035065 -0.290485 9 7 0 -0.194575 3.284032 -0.194890 10 1 0 0.303498 4.155590 -0.292795 11 7 0 -2.283093 2.060628 0.150451 12 1 0 -3.276193 2.060762 0.326739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.597591 0.000000 3 H 4.595048 4.597528 0.000000 4 B 3.602970 3.602603 1.206214 0.000000 5 B 3.603398 1.206640 3.603313 2.506966 0.000000 6 B 1.206245 3.602596 3.602973 2.508442 2.506984 7 N 2.300785 2.300645 4.066877 2.860691 1.430907 8 H 2.550086 2.542897 5.075356 3.869206 2.108440 9 N 4.066878 2.300568 2.300794 1.429835 1.430786 10 H 5.075361 2.542775 2.550110 2.111579 2.108298 11 N 2.299015 4.064341 2.298979 1.430138 2.857859 12 H 2.543263 5.072961 2.543234 2.109212 3.866482 6 7 8 9 10 6 B 0.000000 7 N 1.429774 0.000000 8 H 2.111515 1.008600 0.000000 9 N 2.860662 2.447387 3.357593 0.000000 10 H 3.869179 3.357593 4.190656 1.008601 0.000000 11 N 1.430190 2.444984 3.357953 2.444972 3.357944 12 H 2.109270 3.356321 4.193604 3.356316 4.193604 11 12 11 N 0.000000 12 H 1.008625 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 -2.302196 -1.320951 0.012554 2 1 0 0.009380 2.653192 0.038075 3 1 0 2.292824 -1.337109 0.012566 4 5 0 1.251658 -0.728223 -0.001016 5 5 0 0.005141 1.446841 0.012012 6 5 0 -1.256768 -0.719350 -0.001010 7 7 0 -1.221219 0.709948 -0.010896 8 1 0 -2.091066 1.220351 0.000403 9 7 0 1.226153 0.701351 -0.010860 10 1 0 2.099563 1.205638 0.000258 11 7 0 -0.004956 -1.410993 0.005377 12 1 0 -0.008505 -2.419601 0.000866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2679680 5.2605092 2.6323113 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 197.6404024597 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= 5.87D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\borazine\wfong_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000053 0.000000 0.001336 Ang= 0.15 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367172. 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) = -242.684334822 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0097 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 1 0.002603746 0.004135664 0.000095346 2 1 -0.004941927 0.000000463 0.000979546 3 1 0.002596925 -0.004125209 0.000103772 4 5 -0.003607585 0.005873127 0.000279915 5 5 0.006725933 -0.000057765 0.000779363 6 5 -0.003651772 -0.005869844 0.000299130 7 7 -0.000822822 0.002846993 -0.001359068 8 1 0.000118073 -0.000818622 0.000008327 9 7 -0.000870180 -0.002789928 -0.001335440 10 1 0.000112089 0.000821737 0.000002133 11 7 0.002569227 -0.000014520 0.000524085 12 1 -0.000831707 -0.000002096 -0.000377109 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725933 RMS 0.002605537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005038048 RMS 0.001259957 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.27D-03 DEPred=-6.05D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-01 DXNew= 2.4000D+00 2.6368D+00 Trust test= 1.04D+00 RLast= 8.79D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01310 0.02285 0.02287 0.02288 0.02288 Eigenvalues --- 0.02290 0.02294 0.02312 0.02410 0.15988 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16011 Eigenvalues --- 0.21993 0.21998 0.22580 0.32936 0.33713 Eigenvalues --- 0.33723 0.42278 0.42299 0.46440 0.46462 Eigenvalues --- 0.46469 0.47488 0.47688 0.47688 0.57380 RFO step: Lambda=-3.35277877D-04 EMin= 1.30968742D-02 Quartic linear search produced a step of 0.06636. Iteration 1 RMS(Cart)= 0.00669480 RMS(Int)= 0.00032496 Iteration 2 RMS(Cart)= 0.00008101 RMS(Int)= 0.00031813 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27947 -0.00486 -0.00102 -0.01468 -0.01569 2.26378 R2 2.28022 -0.00504 -0.00102 -0.01525 -0.01627 2.26395 R3 2.27941 -0.00485 -0.00102 -0.01464 -0.01566 2.26375 R4 2.70200 0.00025 -0.00120 0.00162 0.00043 2.70242 R5 2.70257 0.00010 -0.00147 0.00148 0.00001 2.70258 R6 2.70402 -0.00037 -0.00161 0.00043 -0.00118 2.70284 R7 2.70379 -0.00031 -0.00161 0.00059 -0.00103 2.70276 R8 2.70188 0.00027 -0.00120 0.00169 0.00049 2.70237 R9 2.70267 0.00008 -0.00146 0.00142 -0.00004 2.70263 R10 1.90598 0.00077 -0.00032 0.00209 0.00177 1.90775 R11 1.90598 0.00077 -0.00032 0.00209 0.00177 1.90775 R12 1.90603 0.00075 -0.00034 0.00209 0.00175 1.90778 A1 2.11785 0.00033 0.00074 0.00066 0.00122 2.11907 A2 2.11460 0.00063 0.00074 0.00268 0.00325 2.11784 A3 2.05069 -0.00096 -0.00148 -0.00323 -0.00442 2.04627 A4 2.11556 0.00050 0.00116 0.00167 0.00252 2.11808 A5 2.11561 0.00050 0.00117 0.00167 0.00253 2.11814 A6 2.05196 -0.00100 -0.00190 -0.00324 -0.00502 2.04694 A7 2.11788 0.00033 0.00074 0.00065 0.00123 2.11911 A8 2.11454 0.00063 0.00073 0.00269 0.00326 2.11780 A9 2.05072 -0.00096 -0.00148 -0.00324 -0.00444 2.04628 A10 2.13650 0.00109 0.00187 0.00400 0.00546 2.14197 A11 2.06958 -0.00024 0.00105 -0.00041 -0.00020 2.06938 A12 2.07643 -0.00083 -0.00062 -0.00318 -0.00464 2.07179 A13 2.13655 0.00108 0.00187 0.00397 0.00543 2.14198 A14 2.07644 -0.00084 -0.00062 -0.00320 -0.00467 2.07177 A15 2.06953 -0.00023 0.00106 -0.00037 -0.00015 2.06938 A16 2.13907 0.00076 0.00127 0.00285 0.00375 2.14282 A17 2.07200 -0.00038 0.00038 -0.00137 -0.00182 2.07018 A18 2.07201 -0.00038 0.00037 -0.00139 -0.00185 2.07017 D1 -3.10929 -0.00047 -0.00109 -0.02097 -0.02208 -3.13137 D2 -0.00742 -0.00006 0.01546 -0.00898 0.00636 -0.00106 D3 0.02185 -0.00023 -0.00159 -0.00968 -0.01135 0.01051 D4 3.12372 0.00017 0.01496 0.00231 0.01709 3.14082 D5 3.13388 0.00008 -0.00008 0.00190 0.00170 3.13558 D6 -0.02341 0.00033 0.01663 0.00816 0.02476 0.00135 D7 0.00272 -0.00015 0.00041 -0.00936 -0.00902 -0.00630 D8 3.12861 0.00010 0.01713 -0.00310 0.01405 -3.14053 D9 -3.10768 -0.00021 0.00464 -0.01694 -0.01241 -3.12008 D10 -0.00593 0.00019 0.02085 -0.00493 0.01602 0.01009 D11 0.04476 -0.00063 -0.00279 -0.02753 -0.03031 0.01445 D12 -3.13668 -0.00023 0.01342 -0.01551 -0.00188 -3.13856 D13 3.10771 0.00021 -0.00462 0.01692 0.01240 3.12011 D14 0.00569 -0.00019 -0.02084 0.00504 -0.01590 -0.01021 D15 -0.04472 0.00063 0.00280 0.02751 0.03030 -0.01442 D16 3.13644 0.00024 -0.01341 0.01562 0.00200 3.13844 D17 3.10928 0.00047 0.00107 0.02097 0.02206 3.13134 D18 0.00768 0.00006 -0.01547 0.00884 -0.00650 0.00118 D19 -0.02192 0.00023 0.00156 0.00971 0.01136 -0.01057 D20 -3.12352 -0.00018 -0.01498 -0.00241 -0.01721 -3.14073 D21 -3.13391 -0.00008 0.00009 -0.00188 -0.00167 -3.13558 D22 0.02339 -0.00033 -0.01663 -0.00813 -0.02474 -0.00135 D23 -0.00268 0.00015 -0.00040 0.00934 0.00901 0.00633 D24 -3.12858 -0.00010 -0.01712 0.00309 -0.01405 3.14056 Item Value Threshold Converged? Maximum Force 0.005038 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.022414 0.001800 NO RMS Displacement 0.006696 0.001200 NO Predicted change in Energy=-1.971022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.198043 -0.231853 0.136156 2 1 0 1.711986 2.060081 -0.562346 3 1 0 -2.197886 4.353069 0.133513 4 5 0 -1.606263 3.316030 0.035738 5 5 0 0.534968 2.060268 -0.338945 6 5 0 -1.606314 0.805028 0.037181 7 7 0 -0.197149 0.839017 -0.203839 8 1 0 0.300897 -0.034676 -0.292015 9 7 0 -0.197078 3.281673 -0.205283 10 1 0 0.301026 4.155241 -0.294388 11 7 0 -2.280711 2.060626 0.155711 12 1 0 -3.275957 2.060745 0.325064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.585760 0.000000 3 H 4.584922 4.585751 0.000000 4 B 3.598299 3.598040 1.197926 0.000000 5 B 3.598456 1.198031 3.598422 2.510418 0.000000 6 B 1.197940 3.598015 3.598309 2.511002 2.510416 7 N 2.294763 2.294411 4.057747 2.859823 1.430280 8 H 2.543012 2.540129 5.067276 3.869355 2.108502 9 N 4.057746 2.294408 2.294756 1.430061 1.430241 10 H 5.067278 2.540139 2.542989 2.109741 2.108466 11 N 2.294052 4.056752 2.294046 1.430144 2.858800 12 H 2.540392 5.066269 2.540409 2.108869 3.868341 6 7 8 9 10 6 B 0.000000 7 N 1.430032 0.000000 8 H 2.109722 1.009537 0.000000 9 N 2.859809 2.442656 3.354649 0.000000 10 H 3.869343 3.354656 4.189917 1.009538 0.000000 11 N 1.430170 2.441891 3.354914 2.441885 3.354902 12 H 2.108888 3.354313 4.191117 3.354316 4.191114 11 12 11 N 0.000000 12 H 1.009552 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 -2.287407 -1.333235 0.005974 2 1 0 -0.010070 2.647057 0.020279 3 1 0 2.297481 -1.315784 0.005954 4 5 0 1.258244 -0.719974 0.001105 5 5 0 -0.005493 1.449164 0.002643 6 5 0 -1.252740 -0.729496 0.001115 7 7 0 -1.224004 0.700239 -0.003840 8 1 0 -2.099549 1.202816 -0.002142 9 7 0 1.218634 0.709530 -0.003813 10 1 0 2.090338 1.218741 -0.002199 11 7 0 0.005364 -1.409613 -0.000369 12 1 0 0.009194 -2.419149 0.003974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2710559 5.2685836 2.6349376 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 197.7585325339 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= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\borazine\wfong_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000002 0.000000 -0.003661 Ang= 0.42 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367172. 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) = -242.684573154 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 1 0.000666994 0.001046467 -0.000056498 2 1 -0.001167989 0.000001955 0.000679436 3 1 0.000662454 -0.001042451 -0.000053623 4 5 -0.001030956 0.001821167 0.000577200 5 5 0.002022177 -0.000019390 -0.000554450 6 5 -0.001053846 -0.001815975 0.000585900 7 7 -0.000088284 0.000511965 -0.000274871 8 1 -0.000079017 -0.000121577 -0.000118237 9 7 -0.000106366 -0.000494145 -0.000264891 10 1 -0.000080182 0.000121103 -0.000121150 11 7 0.000326893 -0.000008760 -0.000393713 12 1 -0.000071877 -0.000000357 -0.000005104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022177 RMS 0.000741016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274199 RMS 0.000344351 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.38D-04 DEPred=-1.97D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 4.0363D+00 2.5713D-01 Trust test= 1.21D+00 RLast= 8.57D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01381 0.02007 0.02287 0.02287 0.02287 Eigenvalues --- 0.02290 0.02300 0.02353 0.02512 0.15922 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.21177 0.21999 0.22005 0.28162 0.33713 Eigenvalues --- 0.33722 0.42283 0.42301 0.46442 0.46461 Eigenvalues --- 0.46468 0.47688 0.47688 0.47710 0.57684 RFO step: Lambda=-2.41228160D-05 EMin= 1.38105445D-02 Quartic linear search produced a step of 0.28480. Iteration 1 RMS(Cart)= 0.00412279 RMS(Int)= 0.00002845 Iteration 2 RMS(Cart)= 0.00002096 RMS(Int)= 0.00001892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26378 -0.00124 -0.00447 -0.00152 -0.00599 2.25779 R2 2.26395 -0.00127 -0.00463 -0.00152 -0.00616 2.25779 R3 2.26375 -0.00123 -0.00446 -0.00150 -0.00596 2.25779 R4 2.70242 0.00030 0.00012 0.00075 0.00088 2.70330 R5 2.70258 0.00027 0.00000 0.00076 0.00077 2.70335 R6 2.70284 0.00020 -0.00034 0.00082 0.00047 2.70331 R7 2.70276 0.00022 -0.00029 0.00084 0.00054 2.70330 R8 2.70237 0.00032 0.00014 0.00078 0.00092 2.70329 R9 2.70263 0.00026 -0.00001 0.00074 0.00073 2.70336 R10 1.90775 0.00008 0.00050 -0.00015 0.00036 1.90811 R11 1.90775 0.00008 0.00050 -0.00015 0.00036 1.90811 R12 1.90778 0.00007 0.00050 -0.00015 0.00035 1.90812 A1 2.11907 0.00009 0.00035 0.00010 0.00044 2.11951 A2 2.11784 0.00021 0.00092 0.00058 0.00150 2.11934 A3 2.04627 -0.00030 -0.00126 -0.00067 -0.00194 2.04433 A4 2.11808 0.00018 0.00072 0.00050 0.00121 2.11929 A5 2.11814 0.00018 0.00072 0.00047 0.00118 2.11931 A6 2.04694 -0.00036 -0.00143 -0.00089 -0.00236 2.04459 A7 2.11911 0.00009 0.00035 0.00008 0.00042 2.11953 A8 2.11780 0.00021 0.00093 0.00059 0.00152 2.11932 A9 2.04628 -0.00030 -0.00126 -0.00067 -0.00194 2.04434 A10 2.14197 0.00035 0.00156 0.00082 0.00232 2.14429 A11 2.06938 -0.00007 -0.00006 -0.00010 -0.00019 2.06919 A12 2.07179 -0.00028 -0.00132 -0.00073 -0.00209 2.06970 A13 2.14198 0.00035 0.00155 0.00081 0.00231 2.14429 A14 2.07177 -0.00028 -0.00133 -0.00072 -0.00209 2.06969 A15 2.06938 -0.00007 -0.00004 -0.00010 -0.00018 2.06920 A16 2.14282 0.00025 0.00107 0.00065 0.00170 2.14452 A17 2.07018 -0.00013 -0.00052 -0.00030 -0.00084 2.06934 A18 2.07017 -0.00013 -0.00053 -0.00030 -0.00085 2.06932 D1 -3.13137 -0.00007 -0.00629 0.00078 -0.00552 -3.13689 D2 -0.00106 0.00002 0.00181 -0.00051 0.00128 0.00022 D3 0.01051 -0.00011 -0.00323 -0.00380 -0.00706 0.00345 D4 3.14082 -0.00002 0.00487 -0.00510 -0.00026 3.14056 D5 3.13558 0.00006 0.00048 0.00243 0.00289 3.13847 D6 0.00135 -0.00001 0.00705 -0.00654 0.00051 0.00186 D7 -0.00630 0.00010 -0.00257 0.00701 0.00443 -0.00187 D8 -3.14053 0.00003 0.00400 -0.00195 0.00205 -3.13848 D9 -3.12008 -0.00026 -0.00353 -0.01292 -0.01647 -3.13655 D10 0.01009 -0.00017 0.00456 -0.01416 -0.00959 0.00051 D11 0.01445 -0.00013 -0.00863 -0.00089 -0.00952 0.00493 D12 -3.13856 -0.00004 -0.00054 -0.00213 -0.00263 -3.14119 D13 3.12011 0.00026 0.00353 0.01291 0.01645 3.13657 D14 -0.01021 0.00017 -0.00453 0.01421 0.00967 -0.00054 D15 -0.01442 0.00013 0.00863 0.00088 0.00950 -0.00492 D16 3.13844 0.00004 0.00057 0.00218 0.00272 3.14116 D17 3.13134 0.00007 0.00628 -0.00077 0.00552 3.13686 D18 0.00118 -0.00002 -0.00185 0.00046 -0.00138 -0.00020 D19 -0.01057 0.00011 0.00323 0.00383 0.00708 -0.00348 D20 -3.14073 0.00002 -0.00490 0.00506 0.00019 -3.14054 D21 -3.13558 -0.00006 -0.00048 -0.00242 -0.00288 -3.13846 D22 -0.00135 0.00001 -0.00705 0.00654 -0.00050 -0.00185 D23 0.00633 -0.00010 0.00257 -0.00702 -0.00444 0.00188 D24 3.14056 -0.00003 -0.00400 0.00194 -0.00207 3.13849 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.022071 0.001800 NO RMS Displacement 0.004121 0.001200 NO Predicted change in Energy=-2.460719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.195909 -0.230441 0.138733 2 1 0 1.712302 2.060083 -0.550667 3 1 0 -2.195757 4.351667 0.136111 4 5 0 -1.606799 3.316965 0.036132 5 5 0 0.536198 2.060251 -0.340283 6 5 0 -1.606868 0.804100 0.037574 7 7 0 -0.198088 0.839668 -0.208298 8 1 0 0.299193 -0.034695 -0.296339 9 7 0 -0.198018 3.281025 -0.209718 10 1 0 0.299309 4.155261 -0.298747 11 7 0 -2.280460 2.060623 0.155573 12 1 0 -3.275628 2.060742 0.326475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.582128 0.000000 3 H 4.582109 4.582133 0.000000 4 B 3.597453 3.597293 1.194770 0.000000 5 B 3.597379 1.194773 3.597376 2.512659 0.000000 6 B 1.194772 3.597278 3.597462 2.512865 2.512652 7 N 2.292783 2.292645 4.055051 2.860282 1.430531 8 H 2.540303 2.539617 5.064776 3.870008 2.108768 9 N 4.055044 2.292655 2.292779 1.430524 1.430527 10 H 5.064770 2.539643 2.540282 2.109060 2.108770 11 N 2.292685 4.054741 2.292692 1.430552 2.859971 12 H 2.539795 5.064467 2.539822 2.108882 3.869700 6 7 8 9 10 6 B 0.000000 7 N 1.430517 0.000000 8 H 2.109062 1.009727 0.000000 9 N 2.860274 2.441358 3.353911 0.000000 10 H 3.870000 3.353915 4.189957 1.009727 0.000000 11 N 1.430559 2.441190 3.353981 2.441185 3.353972 12 H 2.108880 3.353842 4.190238 3.353845 4.190237 11 12 11 N 0.000000 12 H 1.009736 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 -2.265158 -1.366742 0.002782 2 1 0 -0.050935 2.644878 0.005194 3 1 0 2.316101 -1.278523 0.002759 4 5 0 1.270164 -0.701043 0.000047 5 5 0 -0.027924 1.450334 0.001202 6 5 0 -1.242236 -0.749409 0.000053 7 7 0 -1.234020 0.681084 -0.001228 8 1 0 -2.117879 1.169286 0.000053 9 7 0 1.206885 0.728081 -0.001215 10 1 0 2.071302 1.249934 0.000046 11 7 0 0.027133 -1.409107 -0.000484 12 1 0 0.046562 -2.418649 0.003147 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2697058 5.2689472 2.6346663 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 197.7596388746 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= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\borazine\wfong_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 -0.007725 Ang= 0.89 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367172. 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) = -242.684598334 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 1 -0.000067206 -0.000148993 0.000067238 2 1 0.000177926 0.000000899 0.000018216 3 1 -0.000068624 0.000148946 0.000067197 4 5 0.000041668 -0.000096098 -0.000006011 5 5 -0.000043179 -0.000001098 0.000150544 6 5 0.000035574 0.000102845 -0.000004673 7 7 0.000003925 -0.000013281 -0.000117215 8 1 -0.000033049 0.000008066 -0.000005140 9 7 -0.000000524 0.000010668 -0.000114595 10 1 -0.000032135 -0.000008900 -0.000005968 11 7 -0.000053294 -0.000003208 -0.000115320 12 1 0.000038919 0.000000155 0.000065727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177926 RMS 0.000073320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171938 RMS 0.000049870 Search for a local minimum. Step number 7 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 5 6 7 DE= -2.52D-05 DEPred=-2.46D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 4.0363D+00 1.0856D-01 Trust test= 1.02D+00 RLast= 3.62D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01372 0.01762 0.02287 0.02287 0.02287 Eigenvalues --- 0.02295 0.02328 0.02353 0.02542 0.15879 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.21276 0.22000 0.22022 0.31194 0.33713 Eigenvalues --- 0.33723 0.42287 0.42308 0.46442 0.46461 Eigenvalues --- 0.46467 0.47688 0.47688 0.47734 0.57692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.72957154D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02715 -0.02715 Iteration 1 RMS(Cart)= 0.00113497 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25779 0.00017 -0.00016 0.00040 0.00024 2.25803 R2 2.25779 0.00017 -0.00017 0.00041 0.00025 2.25804 R3 2.25779 0.00017 -0.00016 0.00041 0.00024 2.25803 R4 2.70330 0.00004 0.00002 0.00007 0.00010 2.70340 R5 2.70335 0.00003 0.00002 0.00004 0.00006 2.70341 R6 2.70331 0.00005 0.00001 0.00010 0.00011 2.70342 R7 2.70330 0.00005 0.00001 0.00010 0.00012 2.70342 R8 2.70329 0.00004 0.00002 0.00008 0.00010 2.70339 R9 2.70336 0.00002 0.00002 0.00003 0.00005 2.70342 R10 1.90811 -0.00002 0.00001 -0.00005 -0.00004 1.90806 R11 1.90811 -0.00002 0.00001 -0.00006 -0.00005 1.90806 R12 1.90812 -0.00003 0.00001 -0.00006 -0.00006 1.90807 A1 2.11951 0.00000 0.00001 -0.00001 0.00000 2.11951 A2 2.11934 0.00001 0.00004 0.00007 0.00011 2.11945 A3 2.04433 -0.00001 -0.00005 -0.00006 -0.00011 2.04422 A4 2.11929 0.00002 0.00003 0.00010 0.00014 2.11942 A5 2.11931 0.00002 0.00003 0.00009 0.00012 2.11943 A6 2.04459 -0.00004 -0.00006 -0.00019 -0.00025 2.04433 A7 2.11953 -0.00001 0.00001 -0.00003 -0.00002 2.11951 A8 2.11932 0.00001 0.00004 0.00008 0.00012 2.11944 A9 2.04434 -0.00001 -0.00005 -0.00005 -0.00010 2.04424 A10 2.14429 0.00002 0.00006 0.00013 0.00019 2.14448 A11 2.06919 0.00001 -0.00001 0.00007 0.00006 2.06925 A12 2.06970 -0.00003 -0.00006 -0.00019 -0.00025 2.06945 A13 2.14429 0.00003 0.00006 0.00014 0.00020 2.14450 A14 2.06969 -0.00003 -0.00006 -0.00019 -0.00025 2.06944 A15 2.06920 0.00001 0.00000 0.00006 0.00005 2.06925 A16 2.14452 0.00001 0.00005 0.00003 0.00008 2.14460 A17 2.06934 0.00000 -0.00002 -0.00001 -0.00003 2.06930 A18 2.06932 0.00000 -0.00002 -0.00001 -0.00004 2.06929 D1 -3.13689 -0.00006 -0.00015 -0.00294 -0.00309 -3.13998 D2 0.00022 -0.00002 0.00003 -0.00137 -0.00134 -0.00112 D3 0.00345 -0.00003 -0.00019 -0.00132 -0.00151 0.00194 D4 3.14056 0.00002 -0.00001 0.00024 0.00024 3.14080 D5 3.13847 0.00003 0.00008 0.00155 0.00163 3.14010 D6 0.00186 -0.00001 0.00001 -0.00100 -0.00099 0.00088 D7 -0.00187 0.00000 0.00012 -0.00007 0.00005 -0.00181 D8 -3.13848 -0.00005 0.00006 -0.00261 -0.00256 -3.14104 D9 -3.13655 -0.00005 -0.00045 -0.00207 -0.00252 -3.13907 D10 0.00051 0.00000 -0.00026 -0.00048 -0.00074 -0.00023 D11 0.00493 -0.00006 -0.00026 -0.00261 -0.00287 0.00207 D12 -3.14119 -0.00001 -0.00007 -0.00102 -0.00109 3.14090 D13 3.13657 0.00005 0.00045 0.00206 0.00251 3.13908 D14 -0.00054 0.00000 0.00026 0.00050 0.00076 0.00022 D15 -0.00492 0.00006 0.00026 0.00260 0.00286 -0.00206 D16 3.14116 0.00001 0.00007 0.00104 0.00111 -3.14092 D17 3.13686 0.00006 0.00015 0.00295 0.00310 3.13996 D18 -0.00020 0.00002 -0.00004 0.00136 0.00132 0.00112 D19 -0.00348 0.00003 0.00019 0.00134 0.00153 -0.00195 D20 -3.14054 -0.00002 0.00001 -0.00025 -0.00025 -3.14079 D21 -3.13846 -0.00003 -0.00008 -0.00156 -0.00163 -3.14009 D22 -0.00185 0.00001 -0.00001 0.00099 0.00098 -0.00087 D23 0.00188 0.00000 -0.00012 0.00006 -0.00006 0.00182 D24 3.13849 0.00005 -0.00006 0.00261 0.00255 3.14104 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005092 0.001800 NO RMS Displacement 0.001135 0.001200 YES Predicted change in Energy=-8.570864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.195787 -0.230651 0.139613 2 1 0 1.713108 2.060093 -0.547972 3 1 0 -2.195644 4.351881 0.136987 4 5 0 -1.606997 3.317021 0.035291 5 5 0 0.536474 2.060248 -0.339814 6 5 0 -1.607066 0.804051 0.036732 7 7 0 -0.198283 0.839707 -0.209426 8 1 0 0.298849 -0.034730 -0.297292 9 7 0 -0.198215 3.280978 -0.210836 10 1 0 0.298969 4.155285 -0.299700 11 7 0 -2.280607 2.060623 0.154822 12 1 0 -3.275327 2.060743 0.328143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.582547 0.000000 3 H 4.582533 4.582554 0.000000 4 B 3.597712 3.597660 1.194899 0.000000 5 B 3.597683 1.194904 3.597692 2.512897 0.000000 6 B 1.194899 3.597649 3.597718 2.512970 2.512884 7 N 2.292928 2.292895 4.055222 2.860323 1.430591 8 H 2.540173 2.539931 5.064924 3.870025 2.108841 9 N 4.055200 2.292897 2.292932 1.430575 1.430589 10 H 5.064902 2.539932 2.540166 2.108937 2.108837 11 N 2.292894 4.055080 2.292902 1.430584 2.860177 12 H 2.539968 5.064786 2.539994 2.108867 3.869883 6 7 8 9 10 6 B 0.000000 7 N 1.430572 0.000000 8 H 2.108943 1.009703 0.000000 9 N 2.860301 2.441271 3.353874 0.000000 10 H 3.870004 3.353873 4.190015 1.009703 0.000000 11 N 1.430586 2.441186 3.353879 2.441173 3.353865 12 H 2.108859 3.353820 4.190097 3.353817 4.190093 11 12 11 N 0.000000 12 H 1.009707 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 -2.174448 -1.507238 0.001228 2 1 0 -0.218025 2.636691 0.002076 3 1 0 2.392499 -1.129602 0.001216 4 5 0 1.311996 -0.619410 0.000298 5 5 0 -0.119557 1.445852 0.000267 6 5 0 -1.192428 -0.826489 0.000301 7 7 0 -1.274561 0.601723 -0.000575 8 1 0 -2.187570 1.032901 0.000600 9 7 0 1.158407 0.802896 -0.000569 10 1 0 1.988194 1.378181 0.000599 11 7 0 0.116147 -1.404596 -0.000390 12 1 0 0.199344 -2.410868 0.000694 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2691962 5.2688310 2.6345074 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 197.7539038399 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= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\borazine\wfong_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 0.000000 0.000000 -0.031619 Ang= 3.62 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684599820 A.U. after 7 cycles NFock= 7 Conv=0.36D-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 1 -0.000050141 -0.000092256 0.000006339 2 1 0.000108041 0.000000015 0.000012983 3 1 -0.000050700 0.000091399 0.000006255 4 5 0.000072538 -0.000106167 0.000076587 5 5 -0.000110590 0.000000116 0.000039645 6 5 0.000071196 0.000109500 0.000076829 7 7 0.000004789 -0.000000194 -0.000090472 8 1 -0.000002558 -0.000008048 0.000016366 9 7 0.000002063 -0.000000740 -0.000089192 10 1 -0.000001501 0.000008038 0.000015922 11 7 -0.000042455 -0.000000848 -0.000085813 12 1 -0.000000682 -0.000000816 0.000014551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110590 RMS 0.000057552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105137 RMS 0.000027321 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -1.49D-06 DEPred=-8.57D-07 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 4.0363D+00 2.6976D-02 Trust test= 1.73D+00 RLast= 8.99D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 8896425 trying DSYEV. Eigenvalues --- 0.01108 0.01466 0.02260 0.02287 0.02287 Eigenvalues --- 0.02287 0.02315 0.02407 0.03007 0.15868 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.21813 0.22000 0.22134 0.28281 0.33713 Eigenvalues --- 0.33723 0.42290 0.42338 0.46439 0.46456 Eigenvalues --- 0.46464 0.47688 0.47688 0.47907 0.57382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.13405564D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36882 -0.36750 -0.00131 Iteration 1 RMS(Cart)= 0.00058948 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25803 0.00011 0.00008 0.00027 0.00035 2.25838 R2 2.25804 0.00010 0.00008 0.00026 0.00034 2.25838 R3 2.25803 0.00010 0.00008 0.00026 0.00035 2.25838 R4 2.70340 0.00001 0.00004 -0.00002 0.00001 2.70341 R5 2.70341 0.00000 0.00002 -0.00004 -0.00002 2.70339 R6 2.70342 0.00000 0.00004 -0.00007 -0.00002 2.70340 R7 2.70342 0.00000 0.00004 -0.00006 -0.00002 2.70340 R8 2.70339 0.00001 0.00004 -0.00002 0.00002 2.70341 R9 2.70342 0.00000 0.00002 -0.00005 -0.00002 2.70339 R10 1.90806 0.00000 -0.00002 0.00001 0.00000 1.90806 R11 1.90806 0.00000 -0.00002 0.00001 0.00000 1.90806 R12 1.90807 0.00000 -0.00002 0.00001 -0.00001 1.90806 A1 2.11951 -0.00001 0.00000 -0.00004 -0.00004 2.11947 A2 2.11945 0.00000 0.00004 -0.00001 0.00003 2.11948 A3 2.04422 0.00001 -0.00004 0.00005 0.00001 2.04423 A4 2.11942 0.00000 0.00005 0.00000 0.00006 2.11948 A5 2.11943 0.00000 0.00005 0.00001 0.00005 2.11948 A6 2.04433 0.00000 -0.00010 -0.00001 -0.00011 2.04422 A7 2.11951 -0.00001 -0.00001 -0.00005 -0.00005 2.11945 A8 2.11944 0.00000 0.00005 -0.00001 0.00003 2.11947 A9 2.04424 0.00001 -0.00004 0.00006 0.00002 2.04426 A10 2.14448 0.00000 0.00007 -0.00001 0.00007 2.14455 A11 2.06925 0.00001 0.00002 0.00007 0.00009 2.06935 A12 2.06945 -0.00001 -0.00009 -0.00006 -0.00016 2.06929 A13 2.14450 0.00000 0.00008 0.00000 0.00008 2.14457 A14 2.06944 -0.00001 -0.00009 -0.00006 -0.00015 2.06928 A15 2.06925 0.00001 0.00002 0.00006 0.00008 2.06933 A16 2.14460 -0.00002 0.00003 -0.00009 -0.00006 2.14454 A17 2.06930 0.00001 -0.00001 0.00005 0.00004 2.06934 A18 2.06929 0.00001 -0.00001 0.00004 0.00002 2.06931 D1 -3.13998 -0.00001 -0.00115 -0.00022 -0.00136 -3.14134 D2 -0.00112 0.00002 -0.00049 0.00108 0.00059 -0.00053 D3 0.00194 -0.00002 -0.00057 -0.00109 -0.00166 0.00028 D4 3.14080 0.00000 0.00009 0.00021 0.00029 3.14109 D5 3.14010 0.00001 0.00060 0.00060 0.00120 3.14130 D6 0.00088 -0.00001 -0.00036 -0.00050 -0.00086 0.00002 D7 -0.00181 0.00002 0.00003 0.00147 0.00150 -0.00032 D8 -3.14104 0.00000 -0.00094 0.00038 -0.00057 3.14158 D9 -3.13907 -0.00003 -0.00095 -0.00124 -0.00219 -3.14125 D10 -0.00023 0.00000 -0.00029 0.00007 -0.00021 -0.00044 D11 0.00207 -0.00002 -0.00107 -0.00075 -0.00182 0.00025 D12 3.14090 0.00001 -0.00041 0.00056 0.00015 3.14106 D13 3.13908 0.00003 0.00095 0.00123 0.00218 3.14126 D14 0.00022 0.00000 0.00029 -0.00006 0.00023 0.00045 D15 -0.00206 0.00002 0.00107 0.00075 0.00181 -0.00024 D16 -3.14092 -0.00001 0.00041 -0.00055 -0.00014 -3.14105 D17 3.13996 0.00001 0.00115 0.00022 0.00137 3.14134 D18 0.00112 -0.00002 0.00049 -0.00108 -0.00060 0.00053 D19 -0.00195 0.00002 0.00057 0.00110 0.00167 -0.00028 D20 -3.14079 0.00000 -0.00009 -0.00021 -0.00030 -3.14109 D21 -3.14009 -0.00001 -0.00061 -0.00060 -0.00120 -3.14130 D22 -0.00087 0.00001 0.00036 0.00050 0.00086 -0.00002 D23 0.00182 -0.00002 -0.00003 -0.00147 -0.00150 0.00032 D24 3.14104 0.00000 0.00094 -0.00038 0.00056 -3.14158 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002546 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-2.760557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.195694 -0.230815 0.140276 2 1 0 1.713601 2.060095 -0.546624 3 1 0 -2.195561 4.352050 0.137647 4 5 0 -1.607012 3.316995 0.035205 5 5 0 0.536521 2.060247 -0.339958 6 5 0 -1.607080 0.804084 0.036646 7 7 0 -0.198423 0.839757 -0.210285 8 1 0 0.298689 -0.034753 -0.297510 9 7 0 -0.198357 3.280926 -0.211686 10 1 0 0.298817 4.155300 -0.299920 11 7 0 -2.280745 2.060625 0.154210 12 1 0 -3.275281 2.060738 0.328545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.582869 0.000000 3 H 4.582865 4.582884 0.000000 4 B 3.597853 3.597888 1.195082 0.000000 5 B 3.597859 1.195085 3.597879 2.512946 0.000000 6 B 1.195082 3.597873 3.597856 2.512912 2.512927 7 N 2.293057 2.293072 4.055344 2.860262 1.430578 8 H 2.540087 2.540161 5.065045 3.869963 2.108884 9 N 4.055312 2.293075 2.293069 1.430583 1.430578 10 H 5.065014 2.540149 2.540098 2.108850 2.108874 11 N 2.293060 4.055362 2.293068 1.430575 2.860278 12 H 2.540112 5.065063 2.540147 2.108875 3.869978 6 7 8 9 10 6 B 0.000000 7 N 1.430581 0.000000 8 H 2.108854 1.009701 0.000000 9 N 2.860230 2.441169 3.353825 0.000000 10 H 3.869931 3.353819 4.190053 1.009702 0.000000 11 N 1.430573 2.441196 3.353824 2.441179 3.353809 12 H 2.108857 3.353832 4.190022 3.353829 4.190028 11 12 11 N 0.000000 12 H 1.009701 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 0.427113 -2.611206 0.000244 2 1 0 -2.474958 0.935718 0.000189 3 1 0 2.047821 1.675513 0.000241 4 5 0 1.122890 0.918729 0.000049 5 5 0 -1.357100 0.513082 -0.000026 6 5 0 0.234205 -1.431796 0.000050 7 7 0 -1.090831 -0.892497 -0.000101 8 1 0 -1.872270 -1.531910 0.000425 9 7 0 -0.227518 1.390920 -0.000100 10 1 0 -0.390485 2.387383 0.000428 11 7 0 1.318350 -0.498430 -0.000072 12 1 0 2.262797 -0.855521 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2690364 5.2689169 2.6344884 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 197.7525978248 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= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part TWO\borazine\wfong_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.845436 0.000000 0.000000 -0.534077 Ang= -64.56 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684598232 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 1 -0.000010334 -0.000017169 0.000000686 2 1 0.000018411 0.000000286 -0.000002285 3 1 -0.000009768 0.000017517 0.000000540 4 5 0.000026776 -0.000045234 0.000005869 5 5 -0.000042169 -0.000002016 0.000005119 6 5 0.000029307 0.000038388 0.000005423 7 7 -0.000001530 -0.000021629 -0.000021922 8 1 0.000008464 -0.000006487 0.000014328 9 7 0.000007919 0.000035980 -0.000023575 10 1 0.000008574 0.000006116 0.000014337 11 7 -0.000027145 -0.000007425 -0.000000660 12 1 -0.000008505 0.000001674 0.000002139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045234 RMS 0.000018625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022870 RMS 0.000009313 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= 1.59D-06 DEPred=-2.76D-07 R=-5.76D+00 Trust test=-5.76D+00 RLast= 6.03D-03 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01014 0.01520 0.02223 0.02287 0.02287 Eigenvalues --- 0.02287 0.02317 0.02426 0.02989 0.15895 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.21010 0.21927 0.22044 0.27750 0.33713 Eigenvalues --- 0.33723 0.42298 0.42348 0.46443 0.46458 Eigenvalues --- 0.46505 0.47688 0.47688 0.48081 0.57195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.20441771D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20903 -0.24975 0.02978 0.01095 Iteration 1 RMS(Cart)= 0.00015236 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25838 0.00002 0.00013 -0.00003 0.00010 2.25848 R2 2.25838 0.00002 0.00013 -0.00003 0.00009 2.25848 R3 2.25838 0.00002 0.00013 -0.00003 0.00010 2.25848 R4 2.70341 0.00000 -0.00001 0.00000 -0.00001 2.70340 R5 2.70339 0.00001 -0.00001 0.00001 0.00000 2.70339 R6 2.70340 0.00001 -0.00001 0.00002 0.00000 2.70340 R7 2.70340 0.00001 -0.00001 0.00002 0.00000 2.70340 R8 2.70341 0.00000 -0.00001 -0.00001 -0.00002 2.70339 R9 2.70339 0.00000 -0.00002 0.00000 -0.00002 2.70337 R10 1.90806 0.00001 0.00000 0.00001 0.00001 1.90807 R11 1.90806 0.00001 0.00000 0.00001 0.00001 1.90807 R12 1.90806 0.00001 0.00000 0.00001 0.00001 1.90807 A1 2.11947 -0.00001 -0.00001 -0.00005 -0.00006 2.11941 A2 2.11948 -0.00001 -0.00001 -0.00002 -0.00004 2.11944 A3 2.04423 0.00002 0.00003 0.00007 0.00010 2.04433 A4 2.11948 -0.00001 -0.00001 -0.00002 -0.00003 2.11945 A5 2.11948 -0.00001 -0.00001 -0.00002 -0.00003 2.11945 A6 2.04422 0.00002 0.00001 0.00005 0.00006 2.04428 A7 2.11945 -0.00001 -0.00001 -0.00001 -0.00003 2.11943 A8 2.11947 -0.00001 -0.00001 -0.00001 -0.00003 2.11944 A9 2.04426 0.00001 0.00003 0.00003 0.00005 2.04431 A10 2.14455 -0.00001 -0.00002 -0.00002 -0.00004 2.14451 A11 2.06935 0.00000 0.00002 0.00001 0.00003 2.06938 A12 2.06929 0.00001 0.00000 0.00001 0.00001 2.06930 A13 2.14457 -0.00002 -0.00002 -0.00008 -0.00010 2.14448 A14 2.06928 0.00001 0.00000 0.00004 0.00005 2.06933 A15 2.06933 0.00001 0.00002 0.00003 0.00005 2.06938 A16 2.14454 -0.00002 -0.00003 -0.00004 -0.00008 2.14446 A17 2.06934 0.00001 0.00002 0.00001 0.00002 2.06936 A18 2.06931 0.00001 0.00002 0.00004 0.00005 2.06936 D1 -3.14134 0.00000 -0.00010 -0.00018 -0.00028 3.14157 D2 -0.00053 0.00001 0.00016 0.00020 0.00037 -0.00016 D3 0.00028 0.00000 -0.00021 -0.00001 -0.00022 0.00006 D4 3.14109 0.00001 0.00005 0.00037 0.00042 3.14151 D5 3.14130 0.00000 0.00015 0.00018 0.00034 -3.14155 D6 0.00002 0.00000 -0.00015 0.00011 -0.00004 -0.00002 D7 -0.00032 0.00000 0.00026 0.00002 0.00028 -0.00004 D8 3.14158 0.00000 -0.00004 -0.00006 -0.00009 3.14149 D9 -3.14125 0.00000 -0.00017 -0.00018 -0.00035 3.14158 D10 -0.00044 0.00000 0.00009 0.00020 0.00029 -0.00015 D11 0.00025 0.00000 -0.00016 -0.00001 -0.00017 0.00007 D12 3.14106 0.00001 0.00010 0.00037 0.00047 3.14153 D13 3.14126 0.00000 0.00017 0.00018 0.00035 -3.14158 D14 0.00045 0.00000 -0.00009 -0.00020 -0.00029 0.00015 D15 -0.00024 0.00000 0.00016 0.00001 0.00017 -0.00007 D16 -3.14105 -0.00001 -0.00010 -0.00037 -0.00047 -3.14153 D17 3.14134 0.00000 0.00010 0.00018 0.00028 -3.14157 D18 0.00053 -0.00001 -0.00016 -0.00020 -0.00037 0.00016 D19 -0.00028 0.00000 0.00021 0.00002 0.00022 -0.00006 D20 -3.14109 -0.00001 -0.00005 -0.00037 -0.00042 -3.14151 D21 -3.14130 0.00000 -0.00015 -0.00018 -0.00034 3.14155 D22 -0.00002 0.00000 0.00014 -0.00011 0.00004 0.00002 D23 0.00032 0.00000 -0.00026 -0.00002 -0.00028 0.00004 D24 -3.14158 0.00000 0.00004 0.00006 0.00009 -3.14149 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-2.264806D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.1951 -DE/DX = 0.0 ! ! R2 R(2,5) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,4) 1.1951 -DE/DX = 0.0 ! ! R4 R(4,9) 1.4306 -DE/DX = 0.0 ! ! R5 R(4,11) 1.4306 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4306 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4306 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4306 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4306 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0097 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0097 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0097 -DE/DX = 0.0 ! ! A1 A(3,4,9) 121.4368 -DE/DX = 0.0 ! ! A2 A(3,4,11) 121.4373 -DE/DX = 0.0 ! ! A3 A(9,4,11) 117.1259 -DE/DX = 0.0 ! ! A4 A(2,5,7) 121.4373 -DE/DX = 0.0 ! ! A5 A(2,5,9) 121.4375 -DE/DX = 0.0 ! ! A6 A(7,5,9) 117.1252 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.4358 -DE/DX = 0.0 ! ! A8 A(1,6,11) 121.4367 -DE/DX = 0.0 ! ! A9 A(7,6,11) 117.1274 -DE/DX = 0.0 ! ! A10 A(5,7,6) 122.8735 -DE/DX = 0.0 ! ! A11 A(5,7,8) 118.5649 -DE/DX = 0.0 ! ! A12 A(6,7,8) 118.5616 -DE/DX = 0.0 ! ! A13 A(4,9,5) 122.875 -DE/DX = 0.0 ! ! A14 A(4,9,10) 118.5612 -DE/DX = 0.0 ! ! A15 A(5,9,10) 118.5638 -DE/DX = 0.0 ! ! A16 A(4,11,6) 122.873 -DE/DX = 0.0 ! ! A17 A(4,11,12) 118.5643 -DE/DX = 0.0 ! ! A18 A(6,11,12) 118.5627 -DE/DX = 0.0 ! ! D1 D(3,4,9,5) 180.0145 -DE/DX = 0.0 ! ! D2 D(3,4,9,10) -0.0303 -DE/DX = 0.0 ! ! D3 D(11,4,9,5) 0.016 -DE/DX = 0.0 ! ! D4 D(11,4,9,10) 179.9712 -DE/DX = 0.0 ! ! D5 D(3,4,11,6) -180.0168 -DE/DX = 0.0 ! ! D6 D(3,4,11,12) 0.001 -DE/DX = 0.0 ! ! D7 D(9,4,11,6) -0.0182 -DE/DX = 0.0 ! ! D8 D(9,4,11,12) 179.9996 -DE/DX = 0.0 ! ! D9 D(2,5,7,6) 180.0194 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -0.0255 -DE/DX = 0.0 ! ! D11 D(9,5,7,6) 0.0141 -DE/DX = 0.0 ! ! D12 D(9,5,7,8) 179.9692 -DE/DX = 0.0 ! ! D13 D(2,5,9,4) -180.0193 -DE/DX = 0.0 ! ! D14 D(2,5,9,10) 0.0255 -DE/DX = 0.0 ! ! D15 D(7,5,9,4) -0.014 -DE/DX = 0.0 ! ! D16 D(7,5,9,10) -179.9692 -DE/DX = 0.0 ! ! D17 D(1,6,7,5) -180.0147 -DE/DX = 0.0 ! ! D18 D(1,6,7,8) 0.0302 -DE/DX = 0.0 ! ! D19 D(11,6,7,5) -0.0162 -DE/DX = 0.0 ! ! D20 D(11,6,7,8) -179.9713 -DE/DX = 0.0 ! ! D21 D(1,6,11,4) 180.0169 -DE/DX = 0.0 ! ! D22 D(1,6,11,12) -0.0009 -DE/DX = 0.0 ! ! D23 D(7,6,11,4) 0.0183 -DE/DX = 0.0 ! ! D24 D(7,6,11,12) -179.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.195694 -0.230815 0.140276 2 1 0 1.713601 2.060095 -0.546624 3 1 0 -2.195561 4.352050 0.137647 4 5 0 -1.607012 3.316995 0.035205 5 5 0 0.536521 2.060247 -0.339958 6 5 0 -1.607080 0.804084 0.036646 7 7 0 -0.198423 0.839757 -0.210285 8 1 0 0.298689 -0.034753 -0.297510 9 7 0 -0.198357 3.280926 -0.211686 10 1 0 0.298817 4.155300 -0.299920 11 7 0 -2.280745 2.060625 0.154210 12 1 0 -3.275281 2.060738 0.328545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.582869 0.000000 3 H 4.582865 4.582884 0.000000 4 B 3.597853 3.597888 1.195082 0.000000 5 B 3.597859 1.195085 3.597879 2.512946 0.000000 6 B 1.195082 3.597873 3.597856 2.512912 2.512927 7 N 2.293057 2.293072 4.055344 2.860262 1.430578 8 H 2.540087 2.540161 5.065045 3.869963 2.108884 9 N 4.055312 2.293075 2.293069 1.430583 1.430578 10 H 5.065014 2.540149 2.540098 2.108850 2.108874 11 N 2.293060 4.055362 2.293068 1.430575 2.860278 12 H 2.540112 5.065063 2.540147 2.108875 3.869978 6 7 8 9 10 6 B 0.000000 7 N 1.430581 0.000000 8 H 2.108854 1.009701 0.000000 9 N 2.860230 2.441169 3.353825 0.000000 10 H 3.869931 3.353819 4.190053 1.009702 0.000000 11 N 1.430573 2.441196 3.353824 2.441179 3.353809 12 H 2.108857 3.353832 4.190022 3.353829 4.190028 11 12 11 N 0.000000 12 H 1.009701 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] 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 1 0 0.427113 -2.611206 0.000244 2 1 0 -2.474958 0.935718 0.000189 3 1 0 2.047821 1.675513 0.000241 4 5 0 1.122890 0.918729 0.000049 5 5 0 -1.357100 0.513082 -0.000026 6 5 0 0.234205 -1.431796 0.000050 7 7 0 -1.090831 -0.892497 -0.000101 8 1 0 -1.872270 -1.531910 0.000425 9 7 0 -0.227518 1.390920 -0.000100 10 1 0 -0.390485 2.387383 0.000428 11 7 0 1.318350 -0.498430 -0.000072 12 1 0 2.262797 -0.855521 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2690364 5.2689169 2.6344884 ********************************************************************** 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 -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55136 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43403 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38645 -0.36134 -0.31993 -0.31993 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16898 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28693 0.34564 0.34564 Alpha virt. eigenvalues -- 0.42103 0.45504 0.45504 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55308 0.55308 0.63684 0.67020 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83800 Alpha virt. eigenvalues -- 0.83801 0.87420 0.88029 0.88497 0.88909 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12898 1.20962 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30854 1.30855 1.31026 1.42172 Alpha virt. eigenvalues -- 1.42173 1.49850 1.66279 1.74481 1.74481 Alpha virt. eigenvalues -- 1.80269 1.80270 1.84800 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93280 1.93282 1.98906 2.14877 2.14878 Alpha virt. eigenvalues -- 2.29926 2.32507 2.33076 2.33077 2.34722 Alpha virt. eigenvalues -- 2.34722 2.35662 2.37699 2.37699 2.44111 Alpha virt. eigenvalues -- 2.47259 2.49614 2.49615 2.59838 2.59838 Alpha virt. eigenvalues -- 2.71127 2.71127 2.73531 2.90048 2.90049 Alpha virt. eigenvalues -- 2.90135 3.11331 3.14808 3.14809 3.15229 Alpha virt. eigenvalues -- 3.44219 3.44221 3.56574 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16627 4.16628 4.31317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779612 -0.000098 -0.000098 0.002908 0.002909 0.383122 2 H -0.000098 0.779609 -0.000098 0.002908 0.383123 0.002908 3 H -0.000098 -0.000098 0.779610 0.383122 0.002908 0.002908 4 B 0.002908 0.002908 0.383122 3.477721 -0.009024 -0.009026 5 B 0.002909 0.383123 0.002908 -0.009024 3.477733 -0.009028 6 B 0.383122 0.002908 0.002908 -0.009026 -0.009028 3.477716 7 N -0.037328 -0.037326 -0.000062 -0.017051 0.460202 0.460197 8 H -0.003446 -0.003445 0.000008 0.000833 -0.030047 -0.030046 9 N -0.000062 -0.037325 -0.037327 0.460201 0.460207 -0.017050 10 H 0.000008 -0.003446 -0.003446 -0.030047 -0.030047 0.000833 11 N -0.037327 -0.000062 -0.037327 0.460202 -0.017051 0.460206 12 H -0.003446 0.000008 -0.003446 -0.030046 0.000833 -0.030046 7 8 9 10 11 12 1 H -0.037328 -0.003446 -0.000062 0.000008 -0.037327 -0.003446 2 H -0.037326 -0.003445 -0.037325 -0.003446 -0.000062 0.000008 3 H -0.000062 0.000008 -0.037327 -0.003446 -0.037327 -0.003446 4 B -0.017051 0.000833 0.460201 -0.030047 0.460202 -0.030046 5 B 0.460202 -0.030047 0.460207 -0.030047 -0.017051 0.000833 6 B 0.460197 -0.030046 -0.017050 0.000833 0.460206 -0.030046 7 N 6.334875 0.356209 -0.026638 0.002242 -0.026628 0.002242 8 H 0.356209 0.455272 0.002242 -0.000108 0.002242 -0.000108 9 N -0.026638 0.002242 6.334864 0.356210 -0.026635 0.002242 10 H 0.002242 -0.000108 0.356210 0.455272 0.002242 -0.000108 11 N -0.026628 0.002242 -0.026635 0.002242 6.334863 0.356210 12 H 0.002242 -0.000108 0.002242 -0.000108 0.356210 0.455270 Mulliken charges: 1 1 H -0.086753 2 H -0.086757 3 H -0.086753 4 B 0.307298 5 B 0.307282 6 B 0.307306 7 N -0.470935 8 H 0.250393 9 N -0.470931 10 H 0.250393 11 N -0.470937 12 H 0.250394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.220545 5 B 0.220525 6 B 0.220553 7 N -0.220542 9 N -0.220538 11 N -0.220542 Electronic spatial extent (au): = 476.2287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0014 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2453 YY= -33.2452 ZZ= -36.8211 XY= 0.0001 XZ= -0.0015 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1920 ZZ= -2.3839 XY= 0.0001 XZ= -0.0015 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7297 YYY= 12.7254 ZZZ= 0.0005 XYY= -6.7289 XXY= -12.7259 XXZ= 0.0020 XZZ= 0.0001 YZZ= -0.0001 YYZ= 0.0055 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8687 YYYY= -303.8627 ZZZZ= -36.6048 XXXY= -0.0004 XXXZ= -0.0051 YYYX= 0.0011 YYYZ= 0.0107 ZZZX= -0.0013 ZZZY= 0.0005 XXYY= -101.2882 XXZZ= -61.7526 YYZZ= -61.7517 XXYZ= -0.0061 YYXZ= -0.0068 ZZXY= 0.0000 N-N= 1.977525978248D+02 E-N=-9.595077400213D+02 KE= 2.403805257029D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|WF710|08- Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||borazine optimisation||0,1|H,-2.1956942772,-0.230814916,0.1402 758573|H,1.7136006718,2.0600946545,-0.5466243069|H,-2.195560591,4.3520 497305,0.1376471933|B,-1.607012329,3.316995425,0.0352053478|B,0.536521 134,2.060247329,-0.339957956|B,-1.6070801405,0.8040843306,0.0366464806 |N,-0.1984226469,0.8397573058,-0.2102845303|H,0.2986886967,-0.03475289 67,-0.2975100737|N,-0.1983567768,3.2809255042,-0.2116864896|H,0.298817 3834,4.1552997191,-0.2999197813|N,-2.2807447835,2.0606248016,0.1542101 274|H,-3.2752810309,2.0607377323,0.3285454615||Version=EM64W-G09RevD.0 1|State=1-A|HF=-242.6845982|RMSD=4.623e-009|RMSF=1.863e-005|Dipole=-0. 0001319,0.0000051,-0.0005527|Quadrupole=0.8063739,0.8862689,-1.6926428 ,-0.0002654,-0.4534985,-0.0014712|PG=C01 [X(B3H6N3)]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 2 minutes 57.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 08 14:47:44 2015.