Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_borazine_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 = 2 C -1.73375 0.57276 0. C 0.35895 1.78051 0. C -1.73353 2.98894 -0.00168 H -2.28351 -0.37956 0.00045 H 0.21092 -0.37976 0.00132 H 1.45863 1.78059 0.00063 H 0.2115 3.94116 -0.00126 H -2.28365 3.94122 -0.00263 H -3.53073 1.78091 -0.00086 B -2.43113 1.78073 -0.00068 B -0.3387 2.98902 -0.0012 B -0.33859 0.57276 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0996 estimate D2E/DX2 ! ! R2 R(1,10) 1.3948 estimate D2E/DX2 ! ! R3 R(1,12) 1.3952 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,11) 1.3954 estimate D2E/DX2 ! ! R6 R(2,12) 1.3947 estimate D2E/DX2 ! ! R7 R(3,8) 1.0998 estimate D2E/DX2 ! ! R8 R(3,10) 1.3951 estimate D2E/DX2 ! ! R9 R(3,11) 1.3948 estimate D2E/DX2 ! ! R10 R(5,12) 1.0997 estimate D2E/DX2 ! ! R11 R(7,11) 1.0997 estimate D2E/DX2 ! ! R12 R(9,10) 1.0996 estimate D2E/DX2 ! ! A1 A(4,1,10) 120.0043 estimate D2E/DX2 ! ! A2 A(4,1,12) 119.9972 estimate D2E/DX2 ! ! A3 A(10,1,12) 119.9985 estimate D2E/DX2 ! ! A4 A(6,2,11) 119.993 estimate D2E/DX2 ! ! A5 A(6,2,12) 120.0128 estimate D2E/DX2 ! ! A6 A(11,2,12) 119.9942 estimate D2E/DX2 ! ! A7 A(8,3,10) 119.984 estimate D2E/DX2 ! ! A8 A(8,3,11) 120.0113 estimate D2E/DX2 ! ! A9 A(10,3,11) 120.0047 estimate D2E/DX2 ! ! A10 A(1,10,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,10,9) 120.008 estimate D2E/DX2 ! ! A12 A(3,10,9) 119.992 estimate D2E/DX2 ! ! A13 A(2,11,3) 119.994 estimate D2E/DX2 ! ! A14 A(2,11,7) 119.9811 estimate D2E/DX2 ! ! A15 A(3,11,7) 120.0249 estimate D2E/DX2 ! ! A16 A(1,12,2) 120.0086 estimate D2E/DX2 ! ! A17 A(1,12,5) 119.9808 estimate D2E/DX2 ! ! A18 A(2,12,5) 120.0106 estimate D2E/DX2 ! ! D1 D(4,1,10,3) -179.9798 estimate D2E/DX2 ! ! D2 D(4,1,10,9) -0.0056 estimate D2E/DX2 ! ! D3 D(12,1,10,3) 0.0149 estimate D2E/DX2 ! ! D4 D(12,1,10,9) 179.9892 estimate D2E/DX2 ! ! D5 D(4,1,12,2) -179.9729 estimate D2E/DX2 ! ! D6 D(4,1,12,5) -0.052 estimate D2E/DX2 ! ! D7 D(10,1,12,2) 0.0323 estimate D2E/DX2 ! ! D8 D(10,1,12,5) 179.9532 estimate D2E/DX2 ! ! D9 D(6,2,11,3) -179.9846 estimate D2E/DX2 ! ! D10 D(6,2,11,7) -0.0151 estimate D2E/DX2 ! ! D11 D(12,2,11,3) 0.0341 estimate D2E/DX2 ! ! D12 D(12,2,11,7) -179.9964 estimate D2E/DX2 ! ! D13 D(6,2,12,1) 179.9619 estimate D2E/DX2 ! ! D14 D(6,2,12,5) 0.041 estimate D2E/DX2 ! ! D15 D(11,2,12,1) -0.0568 estimate D2E/DX2 ! ! D16 D(11,2,12,5) -179.9777 estimate D2E/DX2 ! ! D17 D(8,3,10,1) 179.975 estimate D2E/DX2 ! ! D18 D(8,3,10,9) 0.0007 estimate D2E/DX2 ! ! D19 D(11,3,10,1) -0.0376 estimate D2E/DX2 ! ! D20 D(11,3,10,9) 179.9881 estimate D2E/DX2 ! ! D21 D(8,3,11,2) -179.9995 estimate D2E/DX2 ! ! D22 D(8,3,11,7) 0.0311 estimate D2E/DX2 ! ! D23 D(10,3,11,2) 0.0131 estimate D2E/DX2 ! ! D24 D(10,3,11,7) -179.9563 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733746 0.572755 0.000000 2 6 0 0.358952 1.780506 0.000000 3 6 0 -1.733527 2.988937 -0.001678 4 1 0 -2.283505 -0.379562 0.000450 5 1 0 0.210922 -0.379758 0.001315 6 1 0 1.458632 1.780586 0.000634 7 1 0 0.211498 3.941158 -0.001258 8 1 0 -2.283649 3.941218 -0.002631 9 1 0 -3.530732 1.780914 -0.000862 10 5 0 -2.431128 1.780731 -0.000682 11 5 0 -0.338702 2.989015 -0.001199 12 5 0 -0.338586 0.572755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416205 0.000000 3 C 2.416183 2.416356 0.000000 4 H 1.099610 3.412986 3.413102 0.000000 5 H 2.165414 2.165330 3.889601 2.494427 0.000000 6 H 3.413229 1.099680 3.413209 4.320860 2.494768 7 H 3.889745 2.165678 2.165606 4.989355 4.320917 8 H 3.413055 3.413506 1.099761 4.320781 4.989362 9 H 2.165365 3.889684 2.165471 2.494641 4.320704 10 B 1.394829 2.790080 1.395138 2.165331 3.412938 11 B 2.790065 1.395427 1.394825 3.889675 3.413316 12 B 1.395160 1.394712 2.789946 2.165553 1.099655 6 7 8 9 10 6 H 0.000000 7 H 2.494678 0.000000 8 H 4.321228 2.495147 0.000000 9 H 4.989364 4.320988 2.494420 0.000000 10 B 3.889760 3.413344 2.165516 1.099604 0.000000 11 B 2.165806 1.099680 2.165528 3.412999 2.416236 12 B 2.165375 3.413024 3.889707 3.413128 2.416183 11 12 11 B 0.000000 12 B 2.416260 0.000000 Stoichiometry C3H6B3(2) Framework group C1[X(C3H6B3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179449 1.383397 0.000001 2 6 0 -1.287910 -0.536213 0.000172 3 6 0 1.108365 -0.847085 -0.000172 4 1 0 0.320732 2.473894 0.000011 5 1 0 -1.981970 1.514869 0.000182 6 1 0 -2.303004 -0.959157 0.000500 7 1 0 -0.320938 -2.474028 0.000300 8 1 0 1.982377 -1.514601 -0.000379 9 1 0 2.302847 0.959148 0.000391 10 5 0 1.287723 0.536475 0.000265 11 5 0 -0.179180 -1.383523 -0.000081 12 5 0 -1.108435 0.846903 -0.000387 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8778372 5.8775007 2.9388346 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 20 alpha electrons 19 beta electrons nuclear repulsion energy 174.4851256278 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= 3.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=53724842. 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. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(UB3LYP) = -192.237519968 A.U. after 30 cycles NFock= 30 Conv=0.87D-08 -V/T= 1.9974 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.18845 -10.18838 -10.14377 -6.69393 -6.69391 Alpha occ. eigenvalues -- -6.67441 -0.77562 -0.68913 -0.67867 -0.50155 Alpha occ. eigenvalues -- -0.49372 -0.49262 -0.38607 -0.38214 -0.37718 Alpha occ. eigenvalues -- -0.36667 -0.34936 -0.27957 -0.27851 -0.24506 Alpha virt. eigenvalues -- -0.19430 0.03634 0.03689 0.10157 0.14448 Alpha virt. eigenvalues -- 0.15627 0.17201 0.18943 0.23242 0.23376 Alpha virt. eigenvalues -- 0.26176 0.29907 0.30920 0.30957 0.35002 Alpha virt. eigenvalues -- 0.35389 0.41789 0.42708 0.43061 0.46950 Alpha virt. eigenvalues -- 0.47156 0.48286 0.59536 0.59590 0.62977 Alpha virt. eigenvalues -- 0.63352 0.73000 0.73014 0.74559 0.80142 Alpha virt. eigenvalues -- 0.81344 0.82706 0.82854 0.85503 0.86092 Alpha virt. eigenvalues -- 0.87264 0.91029 0.91241 1.05072 1.05268 Alpha virt. eigenvalues -- 1.07209 1.08320 1.10943 1.11610 1.14943 Alpha virt. eigenvalues -- 1.17953 1.21556 1.21978 1.29176 1.29254 Alpha virt. eigenvalues -- 1.29374 1.29865 1.50169 1.67187 1.83461 Alpha virt. eigenvalues -- 1.83630 1.84492 1.85109 1.88731 1.88759 Alpha virt. eigenvalues -- 1.92073 1.92519 1.92830 1.94909 2.15237 Alpha virt. eigenvalues -- 2.16071 2.29367 2.31116 2.31752 2.34669 Alpha virt. eigenvalues -- 2.34740 2.35138 2.36716 2.38051 2.39184 Alpha virt. eigenvalues -- 2.43947 2.44016 2.46119 2.52134 2.55176 Alpha virt. eigenvalues -- 2.56236 2.72881 2.78563 2.78702 2.95628 Alpha virt. eigenvalues -- 2.96278 2.97274 3.22978 3.23627 3.24437 Alpha virt. eigenvalues -- 3.26358 3.52599 3.53405 3.61325 3.61967 Alpha virt. eigenvalues -- 3.65431 4.10234 4.47161 4.48697 4.66195 Beta occ. eigenvalues -- -10.18738 -10.18729 -10.13563 -6.69378 -6.69377 Beta occ. eigenvalues -- -6.67286 -0.76620 -0.68573 -0.65573 -0.49895 Beta occ. eigenvalues -- -0.48879 -0.48793 -0.38516 -0.37700 -0.37375 Beta occ. eigenvalues -- -0.36185 -0.32112 -0.27833 -0.27414 Beta virt. eigenvalues -- -0.18576 -0.14772 0.04977 0.06194 0.10385 Beta virt. eigenvalues -- 0.14516 0.16048 0.19113 0.19338 0.23329 Beta virt. eigenvalues -- 0.23820 0.26257 0.30037 0.31110 0.31147 Beta virt. eigenvalues -- 0.35343 0.35650 0.42557 0.42775 0.43369 Beta virt. eigenvalues -- 0.47263 0.48288 0.48404 0.59926 0.61130 Beta virt. eigenvalues -- 0.63647 0.65947 0.73997 0.74803 0.75144 Beta virt. eigenvalues -- 0.80269 0.81809 0.83042 0.83051 0.85993 Beta virt. eigenvalues -- 0.86431 0.87646 0.91311 0.91567 1.05203 Beta virt. eigenvalues -- 1.05596 1.08550 1.09210 1.11176 1.12194 Beta virt. eigenvalues -- 1.15702 1.18281 1.22150 1.22867 1.29784 Beta virt. eigenvalues -- 1.30338 1.30684 1.30806 1.51408 1.67452 Beta virt. eigenvalues -- 1.83896 1.85067 1.85122 1.86475 1.88928 Beta virt. eigenvalues -- 1.89310 1.92270 1.92898 1.93804 1.95189 Beta virt. eigenvalues -- 2.16032 2.18508 2.29417 2.31294 2.31802 Beta virt. eigenvalues -- 2.34864 2.35518 2.35558 2.38156 2.38234 Beta virt. eigenvalues -- 2.39682 2.44371 2.45275 2.46164 2.53766 Beta virt. eigenvalues -- 2.55432 2.57133 2.73731 2.78690 2.79189 Beta virt. eigenvalues -- 2.95851 2.96468 2.97728 3.23014 3.23703 Beta virt. eigenvalues -- 3.24640 3.26553 3.52699 3.53646 3.61487 Beta virt. eigenvalues -- 3.62370 3.65764 4.10526 4.47500 4.50104 Beta virt. eigenvalues -- 4.67291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.693014 0.009426 -0.016036 0.358870 -0.045631 0.004159 2 C 0.009426 4.693195 -0.016022 0.004158 -0.045615 0.358846 3 C -0.016036 -0.016022 4.728915 0.004244 0.000176 0.004237 4 H 0.358870 0.004158 0.004244 0.636983 -0.009492 -0.000168 5 H -0.045631 -0.045615 0.000176 -0.009492 0.804058 -0.009493 6 H 0.004159 0.358846 0.004237 -0.000168 -0.009493 0.636937 7 H 0.000198 -0.054816 -0.043948 0.000028 -0.000278 -0.009622 8 H 0.004530 0.004531 0.360370 -0.000185 0.000023 -0.000185 9 H -0.054791 0.000197 -0.044011 -0.009636 -0.000279 0.000028 10 B 0.478441 -0.045036 0.540542 -0.048330 0.006944 0.002912 11 B -0.045047 0.478242 0.540804 0.002912 0.006934 -0.048248 12 B 0.551278 0.551322 -0.053520 -0.044168 0.363106 -0.044225 7 8 9 10 11 12 1 C 0.000198 0.004530 -0.054791 0.478441 -0.045047 0.551278 2 C -0.054816 0.004531 0.000197 -0.045036 0.478242 0.551322 3 C -0.043948 0.360370 -0.044011 0.540542 0.540804 -0.053520 4 H 0.000028 -0.000185 -0.009636 -0.048330 0.002912 -0.044168 5 H -0.000278 0.000023 -0.000279 0.006944 0.006934 0.363106 6 H -0.009622 -0.000185 0.000028 0.002912 -0.048248 -0.044225 7 H 0.813432 -0.010174 -0.000269 0.008325 0.354130 0.006911 8 H -0.010174 0.659645 -0.010181 -0.044408 -0.044444 0.003079 9 H -0.000269 -0.010181 0.813460 0.354122 0.008333 0.006913 10 B 0.008325 -0.044408 0.354122 3.867217 -0.037659 -0.040300 11 B 0.354130 -0.044444 0.008333 -0.037659 3.867065 -0.040319 12 B 0.006911 0.003079 0.006913 -0.040300 -0.040319 3.860609 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.083980 0.002483 -0.015863 0.000750 -0.000467 0.000052 2 C 0.002483 0.083177 -0.015836 0.000052 -0.000465 0.000749 3 C -0.015863 -0.015836 0.616897 0.000003 -0.000002 0.000003 4 H 0.000750 0.000052 0.000003 -0.007409 0.000136 -0.000001 5 H -0.000467 -0.000465 -0.000002 0.000136 -0.012922 0.000136 6 H 0.000052 0.000749 0.000003 -0.000001 0.000136 -0.007364 7 H -0.000121 0.001298 -0.000271 -0.000001 0.000005 0.000354 8 H 0.000013 0.000014 0.003006 0.000008 0.000000 0.000008 9 H 0.001302 -0.000121 -0.000270 0.000355 0.000005 -0.000001 10 B -0.029028 -0.003918 0.053913 0.001071 -0.000044 -0.000177 11 B -0.003922 -0.029099 0.054077 -0.000177 -0.000043 0.001066 12 B 0.035181 0.035091 -0.008623 -0.000017 0.004433 -0.000016 7 8 9 10 11 12 1 C -0.000121 0.000013 0.001302 -0.029028 -0.003922 0.035181 2 C 0.001298 0.000014 -0.000121 -0.003918 -0.029099 0.035091 3 C -0.000271 0.003006 -0.000270 0.053913 0.054077 -0.008623 4 H -0.000001 0.000008 0.000355 0.001071 -0.000177 -0.000017 5 H 0.000005 0.000000 0.000005 -0.000044 -0.000043 0.004433 6 H 0.000354 0.000008 -0.000001 -0.000177 0.001066 -0.000016 7 H -0.009191 0.000464 0.000010 -0.000069 0.005266 0.000143 8 H 0.000464 -0.035672 0.000465 0.000710 0.000712 -0.000214 9 H 0.000010 0.000465 -0.009186 0.005268 -0.000069 0.000143 10 B -0.000069 0.000710 0.005268 -0.001959 -0.001668 -0.005847 11 B 0.005266 0.000712 -0.000069 -0.001668 -0.001699 -0.005859 12 B 0.000143 -0.000214 0.000143 -0.005847 -0.005859 0.128277 Mulliken charges and spin densities: 1 2 1 C 0.061590 0.074361 2 C 0.061572 0.073424 3 C -0.005752 0.687034 4 H 0.104784 -0.005230 5 H -0.070454 -0.009229 6 H 0.104821 -0.005191 7 H -0.063916 -0.002113 8 H 0.077402 -0.030486 9 H -0.063886 -0.002099 10 B -0.042770 0.018253 11 B -0.042703 0.018585 12 B -0.120686 0.182690 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.166373 0.069131 2 C 0.166392 0.068234 3 C 0.071649 0.656549 10 B -0.106656 0.016154 11 B -0.106618 0.016472 12 B -0.191141 0.173462 Electronic spatial extent (au): = 444.4818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2612 Y= 0.1992 Z= -0.0003 Tot= 0.3285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5962 YY= -37.6551 ZZ= -33.7743 XY= 1.7390 XZ= -0.0005 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9210 YY= -0.9799 ZZ= 2.9009 XY= 1.7390 XZ= -0.0005 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1351 YYY= 11.0166 ZZZ= 0.0005 XYY= 3.8784 XXY= -10.0553 XXZ= -0.0012 XZZ= -0.0519 YZZ= 0.0402 YYZ= -0.0019 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.6750 YYYY= -328.7673 ZZZZ= -35.1579 XXXY= 4.3175 XXXZ= -0.0093 YYYX= 2.8966 YYYZ= 0.0036 ZZZX= -0.0012 ZZZY= 0.0006 XXYY= -111.8526 XXZZ= -58.1022 YYZZ= -57.1467 XXYZ= -0.0011 YYXZ= -0.0024 ZZXY= 1.7594 N-N= 1.744851256278D+02 E-N=-7.946495292201D+02 KE= 1.927303976325D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00387 4.35373 1.55352 1.45225 2 C(13) 0.00381 4.28123 1.52765 1.42806 3 C(13) 0.04511 50.71256 18.09550 16.91589 4 H(1) -0.00162 -7.23240 -2.58070 -2.41247 5 H(1) -0.00204 -9.13394 -3.25922 -3.04676 6 H(1) -0.00161 -7.17908 -2.56168 -2.39468 7 H(1) -0.00059 -2.65028 -0.94569 -0.88404 8 H(1) -0.00902 -40.31620 -14.38582 -13.44804 9 H(1) -0.00059 -2.63530 -0.94034 -0.87904 10 B(11) -0.00549 -7.87033 -2.80833 -2.62526 11 B(11) -0.00547 -7.84410 -2.79897 -2.61651 12 B(11) 0.00544 7.80224 2.78403 2.60255 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.047838 -0.038324 0.086162 2 Atom -0.037077 -0.048236 0.085313 3 Atom -0.332276 -0.333702 0.665978 4 Atom -0.007159 0.010888 -0.003729 5 Atom 0.003946 -0.002262 -0.001684 6 Atom 0.007378 -0.003648 -0.003730 7 Atom -0.001302 0.007573 -0.006271 8 Atom 0.014169 -0.010090 -0.004079 9 Atom 0.000772 0.005505 -0.006277 10 Atom -0.029944 0.009921 0.020023 11 Atom 0.004851 -0.025043 0.020192 12 Atom -0.043407 -0.044106 0.087513 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002935 -0.000031 0.000057 2 Atom -0.000116 -0.000034 0.000147 3 Atom -0.002641 0.000057 -0.000520 4 Atom 0.004394 -0.000002 -0.000002 5 Atom -0.011370 -0.000008 0.000009 6 Atom 0.008324 -0.000003 0.000001 7 Atom 0.012234 -0.000002 -0.000013 8 Atom -0.044439 -0.000028 0.000005 9 Atom 0.012775 0.000009 0.000010 10 Atom 0.004408 -0.000042 0.000056 11 Atom 0.013952 0.000027 0.000036 12 Atom -0.001200 0.000031 -0.000026 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0487 -6.531 -2.330 -2.179 0.9620 0.2729 0.0001 1 C(13) Bbb -0.0375 -5.031 -1.795 -1.678 -0.2729 0.9620 -0.0005 Bcc 0.0862 11.562 4.126 3.857 -0.0002 0.0005 1.0000 Baa -0.0482 -6.473 -2.310 -2.159 0.0104 0.9999 -0.0011 2 C(13) Bbb -0.0371 -4.975 -1.775 -1.660 0.9999 -0.0104 0.0003 Bcc 0.0853 11.448 4.085 3.819 -0.0003 0.0011 1.0000 Baa -0.3357 -45.051 -16.075 -15.027 0.6080 0.7939 0.0004 3 C(13) Bbb -0.3303 -44.317 -15.813 -14.783 0.7939 -0.6080 -0.0004 Bcc 0.6660 89.368 31.889 29.810 0.0001 -0.0005 1.0000 Baa -0.0082 -4.360 -1.556 -1.454 0.9744 -0.2247 0.0003 4 H(1) Bbb -0.0037 -1.990 -0.710 -0.664 -0.0002 0.0002 1.0000 Bcc 0.0119 6.350 2.266 2.118 0.2247 0.9744 -0.0002 Baa -0.0109 -5.840 -2.084 -1.948 0.6069 0.7948 -0.0002 5 H(1) Bbb -0.0017 -0.898 -0.321 -0.300 0.0008 -0.0003 1.0000 Bcc 0.0126 6.738 2.404 2.248 0.7948 -0.6069 -0.0008 Baa -0.0081 -4.332 -1.546 -1.445 -0.4732 0.8810 -0.0005 6 H(1) Bbb -0.0037 -1.990 -0.710 -0.664 -0.0001 0.0005 1.0000 Bcc 0.0118 6.322 2.256 2.109 0.8810 0.4732 -0.0001 Baa -0.0099 -5.271 -1.881 -1.758 0.8188 -0.5740 -0.0016 7 H(1) Bbb -0.0063 -3.346 -1.194 -1.116 0.0016 -0.0005 1.0000 Bcc 0.0161 8.617 3.075 2.874 0.5740 0.8188 -0.0005 Baa -0.0440 -23.490 -8.382 -7.835 0.6069 0.7948 0.0003 8 H(1) Bbb -0.0041 -2.176 -0.777 -0.726 0.0002 -0.0005 1.0000 Bcc 0.0481 25.666 9.158 8.561 0.7948 -0.6069 -0.0005 Baa -0.0099 -5.258 -1.876 -1.754 0.7688 -0.6395 -0.0002 9 H(1) Bbb -0.0063 -3.349 -1.195 -1.117 -0.0002 -0.0006 1.0000 Bcc 0.0161 8.607 3.071 2.871 0.6395 0.7688 0.0006 Baa -0.0304 -5.209 -1.859 -1.738 0.9941 -0.1086 0.0010 10 B(11) Bbb 0.0104 1.781 0.636 0.594 0.1086 0.9941 -0.0053 Bcc 0.0200 3.428 1.223 1.144 -0.0004 0.0054 1.0000 Baa -0.0305 -5.229 -1.866 -1.744 -0.3667 0.9303 -0.0005 11 B(11) Bbb 0.0104 1.772 0.632 0.591 0.9303 0.3667 -0.0039 Bcc 0.0202 3.457 1.234 1.153 0.0034 0.0018 1.0000 Baa -0.0450 -7.706 -2.750 -2.570 0.6001 0.7999 0.0000 12 B(11) Bbb -0.0425 -7.278 -2.597 -2.428 0.7999 -0.6001 -0.0003 Bcc 0.0875 14.984 5.346 4.998 0.0002 -0.0002 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025448877 -0.113639035 0.000041442 2 6 0.111094040 -0.033825515 0.000036627 3 6 -0.058002667 0.100002447 -0.000115314 4 1 0.002241926 0.002212936 0.000006859 5 1 0.030875038 -0.053481145 0.000028520 6 1 -0.003081314 -0.000833475 0.000028631 7 1 0.031775546 0.053209152 -0.000017869 8 1 0.002221787 -0.003809232 -0.000004404 9 1 -0.062028318 -0.000912863 0.000000522 10 5 -0.084334242 0.029703706 -0.000001078 11 5 0.017050937 0.087429041 -0.000045386 12 5 0.037636144 -0.066056016 0.000041449 ------------------------------------------------------------------- Cartesian Forces: Max 0.113639035 RMS 0.045235088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153646468 RMS 0.045226577 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 --- 0.02681 0.02683 0.02683 0.02684 0.02684 Eigenvalues --- 0.02684 0.02685 0.02686 0.02686 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-1.77446161D-01 EMin= 2.68119871D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.06241812 RMS(Int)= 0.00023639 Iteration 2 RMS(Cart)= 0.00025066 RMS(Int)= 0.00002354 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.00304 0.00000 -0.00330 -0.00330 2.07466 R2 2.63584 0.15365 0.00000 0.13386 0.13386 2.76971 R3 2.63647 0.10880 0.00000 0.09464 0.09461 2.73108 R4 2.07809 -0.00308 0.00000 -0.00335 -0.00335 2.07474 R5 2.63697 0.15305 0.00000 0.13353 0.13353 2.77051 R6 2.63562 0.10931 0.00000 0.09497 0.09493 2.73055 R7 2.07825 -0.00441 0.00000 -0.00480 -0.00480 2.07345 R8 2.63643 0.11630 0.00000 0.10164 0.10167 2.73810 R9 2.63584 0.11655 0.00000 0.10176 0.10179 2.73763 R10 2.07805 0.06175 0.00000 0.06714 0.06714 2.14519 R11 2.07809 0.06197 0.00000 0.06738 0.06738 2.14548 R12 2.07795 0.06203 0.00000 0.06744 0.06744 2.14539 A1 2.09447 -0.00587 0.00000 -0.00787 -0.00785 2.08662 A2 2.09435 -0.00760 0.00000 -0.01074 -0.01072 2.08363 A3 2.09437 0.01347 0.00000 0.01861 0.01857 2.11294 A4 2.09427 -0.00590 0.00000 -0.00789 -0.00787 2.08640 A5 2.09462 -0.00764 0.00000 -0.01077 -0.01075 2.08387 A6 2.09429 0.01354 0.00000 0.01866 0.01862 2.11291 A7 2.09411 0.00045 0.00000 0.00026 0.00023 2.09434 A8 2.09459 0.00041 0.00000 0.00020 0.00016 2.09475 A9 2.09448 -0.00087 0.00000 -0.00046 -0.00039 2.09409 A10 2.09440 -0.00555 0.00000 -0.00741 -0.00738 2.08702 A11 2.09453 0.00182 0.00000 0.00212 0.00210 2.09663 A12 2.09426 0.00373 0.00000 0.00530 0.00528 2.09953 A13 2.09429 -0.00552 0.00000 -0.00741 -0.00737 2.08692 A14 2.09407 0.00183 0.00000 0.00217 0.00215 2.09622 A15 2.09483 0.00368 0.00000 0.00524 0.00522 2.10005 A16 2.09455 -0.01507 0.00000 -0.02198 -0.02205 2.07249 A17 2.09406 0.00755 0.00000 0.01102 0.01106 2.10512 A18 2.09458 0.00752 0.00000 0.01096 0.01100 2.10558 D1 -3.14124 -0.00001 0.00000 -0.00001 -0.00001 -3.14125 D2 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D3 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D4 3.14140 0.00001 0.00000 0.00001 0.00001 3.14142 D5 -3.14112 -0.00001 0.00000 -0.00002 -0.00002 -3.14114 D6 -0.00091 0.00002 0.00000 0.00005 0.00005 -0.00086 D7 0.00056 -0.00001 0.00000 -0.00003 -0.00003 0.00054 D8 3.14078 0.00002 0.00000 0.00004 0.00004 3.14082 D9 -3.14132 0.00001 0.00000 0.00002 0.00002 -3.14130 D10 -0.00026 0.00002 0.00000 0.00005 0.00005 -0.00021 D11 0.00060 -0.00001 0.00000 -0.00003 -0.00003 0.00057 D12 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D13 3.14093 0.00000 0.00000 0.00000 -0.00001 3.14092 D14 0.00072 -0.00003 0.00000 -0.00008 -0.00008 0.00064 D15 -0.00099 0.00002 0.00000 0.00004 0.00004 -0.00095 D16 -3.14120 -0.00001 0.00000 -0.00003 -0.00003 -3.14123 D17 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D18 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 D19 -0.00066 0.00000 0.00000 0.00001 0.00001 -0.00065 D20 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14138 D21 -3.14158 0.00001 0.00000 0.00003 0.00003 -3.14156 D22 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D23 0.00023 0.00001 0.00000 0.00002 0.00002 0.00025 D24 -3.14083 0.00000 0.00000 -0.00001 -0.00001 -3.14084 Item Value Threshold Converged? Maximum Force 0.153646 0.000450 NO RMS Force 0.045227 0.000300 NO Maximum Displacement 0.179564 0.001800 NO RMS Displacement 0.062435 0.001200 NO Predicted change in Energy=-7.949812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748109 0.526858 0.000025 2 6 0 0.405827 1.770101 0.000017 3 6 0 -1.766206 3.045538 -0.001731 4 1 0 -2.297270 -0.423786 0.000481 5 1 0 0.264335 -0.472319 0.001365 6 1 0 1.503734 1.770505 0.000674 7 1 0 0.255852 4.025243 -0.001295 8 1 0 -2.315016 3.995646 -0.002693 9 1 0 -3.625754 1.784599 -0.000877 10 5 0 -2.490480 1.790607 -0.000699 11 5 0 -0.317514 3.045323 -0.001226 12 5 0 -0.302973 0.510945 0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.486985 0.000000 3 C 2.518745 2.518823 0.000000 4 H 1.097863 3.481361 3.509735 0.000000 5 H 2.246840 2.246880 4.061825 2.562065 0.000000 6 H 3.481543 1.097907 3.509732 4.388912 2.562493 7 H 4.031694 2.260123 2.246895 5.129551 4.497570 8 H 3.514808 3.515117 1.097223 4.419469 5.159048 9 H 2.259969 4.031607 2.246750 2.577176 4.497385 10 B 1.465665 2.896380 1.448940 2.222806 3.565087 11 B 2.896424 1.466089 1.448692 3.994266 3.565440 12 B 1.445224 1.444947 2.926638 2.202485 1.135187 6 7 8 9 10 6 H 0.000000 7 H 2.577024 0.000000 8 H 4.419741 2.571039 0.000000 9 H 5.129507 4.481891 2.570363 0.000000 10 B 3.994265 3.540613 2.212010 1.135289 0.000000 11 B 2.223085 1.135337 2.212042 3.540322 2.509202 12 B 2.202427 3.558451 4.023861 3.558520 2.534309 11 12 11 B 0.000000 12 B 2.534420 0.000000 Stoichiometry C3H6B3(2) Framework group C1[X(C3H6B3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730479 1.243564 0.000001 2 6 0 -0.730800 -1.243421 0.000171 3 6 0 1.459794 -0.000132 -0.000180 4 1 0 -1.279169 2.194480 0.000017 5 1 0 -2.602031 0.000348 0.000161 6 1 0 -1.279416 -2.194432 0.000526 7 1 0 1.297185 -2.241136 0.000307 8 1 0 2.557017 0.000083 -0.000399 9 1 0 1.297591 2.240755 0.000403 10 5 0 0.735145 1.254582 0.000269 11 5 0 0.735246 -1.254620 -0.000076 12 5 0 -1.466844 0.000005 -0.000387 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5174007 5.3719197 2.7218443 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 20 alpha electrons 19 beta electrons nuclear repulsion energy 168.2417789695 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= 3.35D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.947255 0.000000 -0.000001 -0.320482 Ang= 37.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 and R2 ints in memory in canonical form, NReq=53724842. 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(UB3LYP) = -192.312932272 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0028 = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012236385 -0.056492011 0.000009409 2 6 0.055028544 -0.017184796 -0.000004810 3 6 -0.030723145 0.052938669 -0.000061397 4 1 0.001133446 0.002155335 0.000007396 5 1 0.018096334 -0.031329280 0.000002629 6 1 -0.002460773 0.000088651 0.000020104 7 1 0.019502331 0.030583981 -0.000015154 8 1 0.001831084 -0.003140893 -0.000002444 9 1 -0.036270538 -0.001609211 0.000007079 10 5 -0.044152372 0.014849486 -0.000013792 11 5 0.009550877 0.045429675 -0.000006451 12 5 0.020700597 -0.036289605 0.000057431 ------------------------------------------------------------------- Cartesian Forces: Max 0.056492011 RMS 0.023833622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080476716 RMS 0.024315972 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= -7.54D-02 DEPred=-7.95D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.49D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.519 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.73059. Iteration 1 RMS(Cart)= 0.10281962 RMS(Int)= 0.00602902 Iteration 2 RMS(Cart)= 0.00748958 RMS(Int)= 0.00009633 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00009631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07466 -0.00243 -0.00571 0.00000 -0.00571 2.06895 R2 2.76971 0.08048 0.23166 0.00000 0.23166 3.00136 R3 2.73108 0.05786 0.16373 0.00000 0.16359 2.89467 R4 2.07474 -0.00246 -0.00580 0.00000 -0.00580 2.06895 R5 2.77051 0.08018 0.23109 0.00000 0.23108 3.00159 R6 2.73055 0.05810 0.16429 0.00000 0.16415 2.89471 R7 2.07345 -0.00364 -0.00830 0.00000 -0.00830 2.06515 R8 2.73810 0.06253 0.17595 0.00000 0.17608 2.91418 R9 2.73763 0.06268 0.17616 0.00000 0.17630 2.91393 R10 2.14519 0.03618 0.11620 0.00000 0.11620 2.26139 R11 2.14548 0.03625 0.11661 0.00000 0.11661 2.26209 R12 2.14539 0.03628 0.11670 0.00000 0.11670 2.26209 A1 2.08662 -0.00479 -0.01358 0.00000 -0.01351 2.07312 A2 2.08363 -0.00458 -0.01855 0.00000 -0.01848 2.06515 A3 2.11294 0.00937 0.03214 0.00000 0.03198 2.14492 A4 2.08640 -0.00479 -0.01362 0.00000 -0.01354 2.07286 A5 2.08387 -0.00461 -0.01860 0.00000 -0.01852 2.06535 A6 2.11291 0.00940 0.03222 0.00000 0.03207 2.14498 A7 2.09434 -0.00007 0.00039 0.00000 0.00024 2.09458 A8 2.09475 -0.00010 0.00028 0.00000 0.00012 2.09488 A9 2.09409 0.00017 -0.00067 0.00000 -0.00036 2.09373 A10 2.08702 -0.00415 -0.01276 0.00000 -0.01261 2.07441 A11 2.09663 0.00056 0.00363 0.00000 0.00355 2.10019 A12 2.09953 0.00360 0.00913 0.00000 0.00905 2.10858 A13 2.08692 -0.00414 -0.01276 0.00000 -0.01261 2.07431 A14 2.09622 0.00058 0.00372 0.00000 0.00364 2.09986 A15 2.10005 0.00356 0.00904 0.00000 0.00896 2.10901 A16 2.07249 -0.01065 -0.03817 0.00000 -0.03848 2.03401 A17 2.10512 0.00534 0.01914 0.00000 0.01929 2.12441 A18 2.10558 0.00531 0.01903 0.00000 0.01919 2.12476 D1 -3.14125 -0.00001 -0.00002 0.00000 -0.00002 -3.14127 D2 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00008 D3 0.00026 0.00000 0.00000 0.00000 0.00000 0.00025 D4 3.14142 0.00001 0.00003 0.00000 0.00003 3.14144 D5 -3.14114 -0.00001 -0.00003 0.00000 -0.00003 -3.14117 D6 -0.00086 0.00002 0.00009 0.00000 0.00009 -0.00076 D7 0.00054 -0.00001 -0.00005 0.00000 -0.00005 0.00049 D8 3.14082 0.00001 0.00008 0.00000 0.00008 3.14090 D9 -3.14130 0.00000 0.00003 0.00000 0.00003 -3.14127 D10 -0.00021 0.00002 0.00009 0.00000 0.00009 -0.00013 D11 0.00057 -0.00001 -0.00005 0.00000 -0.00005 0.00052 D12 -3.14153 0.00000 0.00001 0.00000 0.00000 -3.14152 D13 3.14092 0.00000 -0.00001 0.00000 -0.00001 3.14091 D14 0.00064 -0.00002 -0.00013 0.00000 -0.00013 0.00051 D15 -0.00095 0.00001 0.00007 0.00000 0.00007 -0.00087 D16 -3.14123 -0.00001 -0.00005 0.00000 -0.00005 -3.14128 D17 3.14116 0.00000 0.00000 0.00000 0.00000 3.14115 D18 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00004 D19 -0.00065 0.00000 0.00001 0.00000 0.00001 -0.00063 D20 3.14138 0.00000 -0.00001 0.00000 -0.00001 3.14136 D21 -3.14156 0.00001 0.00005 0.00000 0.00004 -3.14151 D22 0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00053 D23 0.00025 0.00001 0.00003 0.00000 0.00003 0.00027 D24 -3.14084 0.00000 -0.00002 0.00000 -0.00003 -3.14087 Item Value Threshold Converged? Maximum Force 0.080477 0.000450 NO RMS Force 0.024316 0.000300 NO Maximum Displacement 0.311172 0.001800 NO RMS Displacement 0.108122 0.001200 NO Predicted change in Energy=-2.412711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771616 0.448852 0.000069 2 6 0 0.485040 1.751636 0.000044 3 6 0 -1.822865 3.143677 -0.001821 4 1 0 -2.319962 -0.498770 0.000535 5 1 0 0.357595 -0.633921 0.001450 6 1 0 1.579877 1.752851 0.000742 7 1 0 0.333086 4.170742 -0.001358 8 1 0 -2.369407 4.090023 -0.002799 9 1 0 -3.790419 1.790551 -0.000902 10 5 0 -2.593499 1.807917 -0.000731 11 5 0 -0.280881 3.143143 -0.001271 12 5 0 -0.240522 0.402558 0.000131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.605713 0.000000 3 C 2.695313 2.695219 0.000000 4 H 1.094839 3.596160 3.676212 0.000000 5 H 2.388711 2.388960 4.361727 2.680966 0.000000 6 H 3.596237 1.094839 3.676011 4.503171 2.681540 7 H 4.275774 2.423874 2.388093 5.370570 4.804727 8 H 3.689917 3.689976 1.092831 4.589061 5.454559 9 H 2.423989 4.275636 2.387932 2.720890 4.804591 10 B 1.588253 3.079053 1.542120 2.322850 3.830343 11 B 3.079204 1.588373 1.541984 4.173894 3.830649 12 B 1.531794 1.531813 3.165051 2.266377 1.196677 6 7 8 9 10 6 H 0.000000 7 H 2.720421 0.000000 8 H 4.589034 2.703698 0.000000 9 H 5.370429 4.761156 2.703119 0.000000 10 B 4.173740 3.761362 2.293083 1.197046 0.000000 11 B 2.322787 1.197045 2.293147 3.761165 2.670399 12 B 2.266527 3.811593 4.257882 3.811600 2.740717 11 12 11 B 0.000000 12 B 2.740882 0.000000 Stoichiometry C3H6B3(2) Framework group C1[X(C3H6B3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788262 1.302357 0.000001 2 6 0 -0.786510 -1.303355 0.000170 3 6 0 1.572068 0.000990 -0.000194 4 1 0 -1.335423 2.250665 0.000027 5 1 0 -2.789659 -0.001618 0.000123 6 1 0 -1.332208 -2.252505 0.000568 7 1 0 1.385234 -2.379783 0.000317 8 1 0 2.664898 0.001906 -0.000432 9 1 0 1.382325 2.381372 0.000421 10 5 0 0.799641 1.335715 0.000275 11 5 0 0.801554 -1.334683 -0.000067 12 5 0 -1.592983 -0.001030 -0.000385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9725440 4.6351307 2.3989563 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 20 alpha electrons 19 beta electrons nuclear repulsion energy 158.5270721608 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= 3.91D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000359 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7559 S= 0.5030 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 and R2 ints in memory in canonical form, NReq=53724842. 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. Density matrix is not changing but DIIS error= 1.76D-05 CofLast=-3.73D-03. SCF Done: E(UB3LYP) = -192.353877252 A.U. after 19 cycles NFock= 19 Conv=0.17D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7561, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008756229 0.004729300 -0.000022262 2 6 -0.008482398 -0.005194459 -0.000043559 3 6 0.003165884 -0.005574558 0.000008045 4 1 -0.000879060 0.001552590 0.000007705 5 1 0.000352508 -0.000578552 -0.000029519 6 1 -0.000903575 0.001518890 0.000010984 7 1 0.001962472 -0.000522042 -0.000010049 8 1 0.000896714 -0.001534951 -0.000001043 9 1 -0.000530152 -0.001985648 0.000012236 10 5 -0.000909362 0.003825580 -0.000027733 11 5 -0.002782264 0.002651597 0.000027408 12 5 -0.000646995 0.001112255 0.000067788 ------------------------------------------------------------------- Cartesian Forces: Max 0.008756229 RMS 0.002834524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006286972 RMS 0.002104575 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02683 0.02683 0.02684 0.02684 Eigenvalues --- 0.02684 0.02685 0.02686 0.02686 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21901 0.22000 0.22002 0.33302 0.33716 Eigenvalues --- 0.33719 0.33721 0.33724 0.33730 0.38038 Eigenvalues --- 0.42644 0.43041 0.46456 0.46467 0.46708 RFO step: Lambda=-7.12850810D-04 EMin= 2.68116365D-02 Quartic linear search produced a step of -0.04498. Iteration 1 RMS(Cart)= 0.01105217 RMS(Int)= 0.00006951 Iteration 2 RMS(Cart)= 0.00008460 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06895 -0.00090 0.00026 -0.00283 -0.00257 2.06637 R2 3.00136 -0.00174 -0.01042 0.00286 -0.00756 2.99380 R3 2.89467 -0.00627 -0.00736 -0.00841 -0.01576 2.87891 R4 2.06895 -0.00090 0.00026 -0.00283 -0.00257 2.06638 R5 3.00159 -0.00177 -0.01039 0.00278 -0.00761 2.99398 R6 2.89471 -0.00629 -0.00738 -0.00842 -0.01579 2.87892 R7 2.06515 -0.00178 0.00037 -0.00544 -0.00507 2.06009 R8 2.91418 -0.00418 -0.00792 -0.00336 -0.01129 2.90289 R9 2.91393 -0.00413 -0.00793 -0.00325 -0.01119 2.90274 R10 2.26139 0.00068 -0.00523 0.00574 0.00051 2.26190 R11 2.26209 0.00056 -0.00525 0.00541 0.00016 2.26225 R12 2.26209 0.00056 -0.00525 0.00541 0.00016 2.26225 A1 2.07312 -0.00351 0.00061 -0.01833 -0.01772 2.05539 A2 2.06515 -0.00032 0.00083 0.00074 0.00157 2.06671 A3 2.14492 0.00383 -0.00144 0.01759 0.01616 2.16108 A4 2.07286 -0.00348 0.00061 -0.01819 -0.01759 2.05527 A5 2.06535 -0.00034 0.00083 0.00064 0.00147 2.06682 A6 2.14498 0.00382 -0.00144 0.01755 0.01611 2.16109 A7 2.09458 -0.00040 -0.00001 -0.00219 -0.00219 2.09239 A8 2.09488 -0.00042 -0.00001 -0.00231 -0.00230 2.09257 A9 2.09373 0.00082 0.00002 0.00450 0.00449 2.09822 A10 2.07441 -0.00223 0.00057 -0.00985 -0.00929 2.06513 A11 2.10019 -0.00112 -0.00016 -0.00874 -0.00890 2.09129 A12 2.10858 0.00335 -0.00041 0.01859 0.01818 2.12677 A13 2.07431 -0.00222 0.00057 -0.00980 -0.00924 2.06507 A14 2.09986 -0.00110 -0.00016 -0.00859 -0.00875 2.09111 A15 2.10901 0.00332 -0.00040 0.01839 0.01799 2.12700 A16 2.03401 -0.00403 0.00173 -0.01999 -0.01824 2.01578 A17 2.12441 0.00203 -0.00087 0.01011 0.00923 2.13364 A18 2.12476 0.00200 -0.00086 0.00988 0.00901 2.13377 D1 -3.14127 -0.00001 0.00000 -0.00015 -0.00015 -3.14142 D2 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00003 D3 0.00025 0.00000 0.00000 -0.00003 -0.00002 0.00023 D4 3.14144 0.00001 0.00000 0.00024 0.00024 -3.14150 D5 -3.14117 0.00000 0.00000 -0.00010 -0.00009 -3.14126 D6 -0.00076 0.00002 0.00000 0.00061 0.00061 -0.00015 D7 0.00049 -0.00001 0.00000 -0.00022 -0.00022 0.00027 D8 3.14090 0.00001 0.00000 0.00049 0.00048 3.14138 D9 -3.14127 0.00000 0.00000 -0.00002 -0.00003 -3.14130 D10 -0.00013 0.00001 0.00000 0.00032 0.00031 0.00019 D11 0.00052 -0.00001 0.00000 -0.00033 -0.00033 0.00018 D12 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14152 D13 3.14091 0.00000 0.00000 0.00009 0.00009 3.14100 D14 0.00051 -0.00002 0.00001 -0.00062 -0.00061 -0.00011 D15 -0.00087 0.00001 0.00000 0.00040 0.00040 -0.00048 D16 -3.14128 -0.00001 0.00000 -0.00031 -0.00031 -3.14159 D17 3.14115 0.00000 0.00000 0.00002 0.00002 3.14117 D18 -0.00004 -0.00001 0.00000 -0.00024 -0.00024 -0.00027 D19 -0.00063 0.00000 0.00000 0.00010 0.00009 -0.00054 D20 3.14136 0.00000 0.00000 -0.00016 -0.00017 3.14120 D21 -3.14151 0.00000 0.00000 0.00015 0.00015 -3.14137 D22 0.00053 0.00000 0.00000 -0.00019 -0.00019 0.00034 D23 0.00027 0.00000 0.00000 0.00008 0.00008 0.00035 D24 -3.14087 -0.00001 0.00000 -0.00026 -0.00026 -3.14113 Item Value Threshold Converged? Maximum Force 0.006287 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 0.036235 0.001800 NO RMS Displacement 0.011078 0.001200 NO Predicted change in Energy=-4.226628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761889 0.460935 0.000073 2 6 0 0.469745 1.749221 0.000024 3 6 0 -1.820546 3.139627 -0.001800 4 1 0 -2.319649 -0.479596 0.000595 5 1 0 0.358738 -0.635667 0.001237 6 1 0 1.563151 1.762000 0.000758 7 1 0 0.345642 4.160391 -0.001416 8 1 0 -2.365680 4.083691 -0.002829 9 1 0 -3.787781 1.774363 -0.000895 10 5 0 -2.591204 1.810784 -0.000832 11 5 0 -0.284486 3.142520 -0.001159 12 5 0 -0.239614 0.400989 0.000332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.576795 0.000000 3 C 2.679335 2.679303 0.000000 4 H 1.093478 3.570482 3.653476 0.000000 5 H 2.387383 2.387471 4.359144 2.682930 0.000000 6 H 3.570527 1.093481 3.653392 4.483401 2.683173 7 H 4.257659 2.414362 2.394646 5.351005 4.796076 8 H 3.672729 3.672791 1.090151 4.563521 5.449294 9 H 2.414401 4.257600 2.394569 2.689934 4.796026 10 B 1.584252 3.061568 1.536144 2.306422 3.832399 11 B 3.061637 1.584345 1.536063 4.154710 3.832550 12 B 1.523455 1.523456 3.162197 2.258755 1.196947 6 7 8 9 10 6 H 0.000000 7 H 2.689723 0.000000 8 H 4.563548 2.712406 0.000000 9 H 5.350946 4.772663 2.712079 0.000000 10 B 4.154641 3.761079 2.284070 1.197131 0.000000 11 B 2.306426 1.197130 2.284113 3.760975 2.663544 12 B 2.258829 3.804685 4.252348 3.804688 2.741805 11 12 11 B 0.000000 12 B 2.741899 0.000000 Stoichiometry C3H6B3(2) Framework group C1[X(C3H6B3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783053 1.288204 -0.000005 2 6 0 -0.782388 -1.288591 0.000096 3 6 0 1.566489 0.000380 -0.000173 4 1 0 -1.318990 2.241339 0.000090 5 1 0 -2.792655 -0.000630 -0.000160 6 1 0 -1.317731 -2.242062 0.000514 7 1 0 1.368136 -2.386036 0.000211 8 1 0 2.656639 0.000783 -0.000446 9 1 0 1.367017 2.386626 0.000455 10 5 0 0.800595 1.331975 0.000186 11 5 0 0.801374 -1.331569 0.000014 12 5 0 -1.595708 -0.000402 -0.000235 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0286875 4.6554790 2.4174460 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 20 alpha electrons 19 beta electrons nuclear repulsion energy 159.1136180196 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= 3.90D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000200 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5030 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 and R2 ints in memory in canonical form, NReq=53724842. 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(UB3LYP) = -192.354450811 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5030 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7561, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003817535 0.001108148 -0.000005451 2 6 -0.002878075 -0.002722964 0.000000612 3 6 0.000924501 -0.001660370 0.000001304 4 1 -0.001010466 0.000021906 0.000003373 5 1 0.000194949 -0.000325998 -0.000009050 6 1 0.000485125 0.000877238 -0.000000227 7 1 0.000902560 -0.000114260 -0.000001577 8 1 -0.000161330 0.000291713 -0.000000680 9 1 -0.000352275 -0.000851728 0.000004923 10 5 -0.000816893 0.002117212 -0.000010035 11 5 -0.001373790 0.001732486 0.000001862 12 5 0.000268159 -0.000473384 0.000014947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817535 RMS 0.001171480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001905557 RMS 0.000724578 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.74D-04 DEPred=-4.23D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 8.4853D-01 1.7914D-01 Trust test= 1.36D+00 RLast= 5.97D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02683 0.02683 0.02684 0.02684 Eigenvalues --- 0.02684 0.02685 0.02686 0.02686 0.12074 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16037 Eigenvalues --- 0.19496 0.22000 0.22448 0.32842 0.33699 Eigenvalues --- 0.33719 0.33722 0.33724 0.34217 0.37772 Eigenvalues --- 0.42587 0.42903 0.45139 0.46456 0.46467 RFO step: Lambda=-6.98625544D-05 EMin= 2.68117810D-02 Quartic linear search produced a step of 0.43538. Iteration 1 RMS(Cart)= 0.00678830 RMS(Int)= 0.00003823 Iteration 2 RMS(Cart)= 0.00004420 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06637 0.00050 -0.00112 0.00314 0.00202 2.06839 R2 2.99380 0.00091 -0.00329 0.00516 0.00187 2.99567 R3 2.87891 -0.00146 -0.00686 0.00101 -0.00584 2.87307 R4 2.06638 0.00050 -0.00112 0.00313 0.00202 2.06839 R5 2.99398 0.00089 -0.00331 0.00510 0.00179 2.99577 R6 2.87892 -0.00146 -0.00688 0.00102 -0.00585 2.87307 R7 2.06009 0.00033 -0.00221 0.00340 0.00120 2.06128 R8 2.90289 -0.00091 -0.00492 0.00110 -0.00383 2.89907 R9 2.90274 -0.00089 -0.00487 0.00115 -0.00373 2.89901 R10 2.26190 0.00038 0.00022 0.00107 0.00129 2.26320 R11 2.26225 0.00038 0.00007 0.00120 0.00127 2.26352 R12 2.26225 0.00038 0.00007 0.00120 0.00127 2.26352 A1 2.05539 -0.00167 -0.00772 -0.00623 -0.01395 2.04144 A2 2.06671 0.00015 0.00068 0.00279 0.00347 2.07018 A3 2.16108 0.00151 0.00703 0.00345 0.01049 2.17156 A4 2.05527 -0.00166 -0.00766 -0.00620 -0.01386 2.04141 A5 2.06682 0.00014 0.00064 0.00275 0.00339 2.07021 A6 2.16109 0.00151 0.00702 0.00345 0.01047 2.17156 A7 2.09239 0.00015 -0.00095 0.00172 0.00077 2.09316 A8 2.09257 0.00014 -0.00100 0.00165 0.00065 2.09323 A9 2.09822 -0.00029 0.00196 -0.00337 -0.00143 2.09679 A10 2.06513 -0.00042 -0.00404 0.00106 -0.00299 2.06214 A11 2.09129 -0.00074 -0.00387 -0.00386 -0.00773 2.08356 A12 2.12677 0.00116 0.00792 0.00281 0.01073 2.13749 A13 2.06507 -0.00041 -0.00402 0.00107 -0.00296 2.06211 A14 2.09111 -0.00073 -0.00381 -0.00380 -0.00761 2.08350 A15 2.12700 0.00114 0.00783 0.00273 0.01057 2.13757 A16 2.01578 -0.00191 -0.00794 -0.00565 -0.01357 2.00220 A17 2.13364 0.00096 0.00402 0.00284 0.00685 2.14049 A18 2.13377 0.00095 0.00392 0.00281 0.00672 2.14049 D1 -3.14142 0.00000 -0.00007 0.00000 -0.00006 -3.14148 D2 0.00003 0.00000 0.00005 0.00002 0.00007 0.00010 D3 0.00023 0.00000 -0.00001 0.00001 0.00000 0.00023 D4 -3.14150 0.00000 0.00010 0.00003 0.00013 -3.14138 D5 -3.14126 0.00000 -0.00004 0.00009 0.00005 -3.14122 D6 -0.00015 0.00001 0.00027 0.00003 0.00030 0.00014 D7 0.00027 0.00000 -0.00010 0.00008 -0.00001 0.00026 D8 3.14138 0.00000 0.00021 0.00003 0.00024 -3.14157 D9 -3.14130 0.00000 -0.00001 -0.00008 -0.00009 -3.14139 D10 0.00019 0.00000 0.00014 -0.00014 -0.00001 0.00018 D11 0.00018 0.00000 -0.00014 0.00013 -0.00002 0.00017 D12 -3.14152 0.00000 0.00000 0.00006 0.00006 -3.14145 D13 3.14100 0.00000 0.00004 0.00005 0.00009 3.14109 D14 -0.00011 0.00000 -0.00027 0.00011 -0.00016 -0.00026 D15 -0.00048 0.00000 0.00017 -0.00015 0.00002 -0.00046 D16 -3.14159 0.00000 -0.00013 -0.00009 -0.00023 3.14137 D17 3.14117 0.00000 0.00001 0.00000 0.00001 3.14119 D18 -0.00027 0.00000 -0.00010 -0.00002 -0.00012 -0.00039 D19 -0.00054 0.00000 0.00004 -0.00004 0.00000 -0.00054 D20 3.14120 0.00000 -0.00007 -0.00006 -0.00013 3.14107 D21 -3.14137 0.00000 0.00006 -0.00006 0.00000 -3.14137 D22 0.00034 0.00000 -0.00008 0.00000 -0.00008 0.00026 D23 0.00035 0.00000 0.00003 -0.00002 0.00001 0.00036 D24 -3.14113 0.00000 -0.00011 0.00005 -0.00007 -3.14120 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.020425 0.001800 NO RMS Displacement 0.006800 0.001200 NO Predicted change in Energy=-9.534225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755429 0.466058 0.000074 2 6 0 0.462092 1.746179 0.000089 3 6 0 -1.821534 3.141308 -0.001827 4 1 0 -2.323363 -0.469614 0.000635 5 1 0 0.362071 -0.641298 0.001099 6 1 0 1.556378 1.770101 0.000776 7 1 0 0.354498 4.154337 -0.001428 8 1 0 -2.366916 4.085959 -0.002880 9 1 0 -3.786996 1.763555 -0.000847 10 5 0 -2.590243 1.813675 -0.000878 11 5 0 -0.287445 3.143083 -0.001124 12 5 0 -0.236684 0.395916 0.000399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.560490 0.000000 3 C 2.676066 2.676067 0.000000 4 H 1.094547 3.559284 3.645627 0.000000 5 H 2.389570 2.389571 4.367636 2.690917 0.000000 6 H 3.559296 1.094547 3.645615 4.479812 2.690949 7 H 4.249140 2.410561 2.400280 5.343395 4.795642 8 H 3.671186 3.671222 1.090784 4.555783 5.458420 9 H 2.410553 4.249124 2.400259 2.670069 4.795632 10 B 1.585241 3.053082 1.534119 2.298834 3.839669 11 B 3.053103 1.585291 1.534090 4.146872 3.839715 12 B 1.520363 1.520361 3.170004 2.259064 1.197632 6 7 8 9 10 6 H 0.000000 7 H 2.670038 0.000000 8 H 4.555815 2.722274 0.000000 9 H 5.343379 4.782030 2.722167 0.000000 10 B 4.146851 3.761675 2.283233 1.197802 0.000000 11 B 2.298862 1.197801 2.283248 3.761643 2.658986 12 B 2.259083 3.804632 4.260788 3.804622 2.747596 11 12 11 B 0.000000 12 B 2.747636 0.000000 Stoichiometry C3H6B3(2) Framework group C1[X(C3H6B3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781951 1.280205 -0.000006 2 6 0 -0.781823 -1.280285 0.000121 3 6 0 1.568072 0.000078 -0.000188 4 1 0 -1.308401 2.239831 0.000139 5 1 0 -2.799564 -0.000140 -0.000353 6 1 0 -1.308149 -2.239981 0.000479 7 1 0 1.357618 -2.390959 0.000167 8 1 0 2.658856 0.000182 -0.000469 9 1 0 1.357381 2.391072 0.000537 10 5 0 0.802522 1.329535 0.000161 11 5 0 0.802705 -1.329451 0.000032 12 5 0 -1.601932 -0.000082 -0.000205 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0592578 4.6449123 2.4216197 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 20 alpha electrons 19 beta electrons nuclear repulsion energy 159.2431952094 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= 3.90D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000102 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5030 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 and R2 ints in memory in canonical form, NReq=53724842. 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(UB3LYP) = -192.354557245 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0096 = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7561, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000426772 -0.000632706 0.000001219 2 6 0.000326600 -0.000667101 0.000002742 3 6 -0.000310966 0.000517532 -0.000002976 4 1 -0.000298478 0.000060003 0.000000382 5 1 -0.000057596 0.000100114 -0.000001531 6 1 0.000097067 0.000286754 0.000000568 7 1 0.000116183 -0.000093185 -0.000000331 8 1 -0.000011495 0.000024527 -0.000000134 9 1 0.000022838 -0.000150738 0.000001597 10 5 -0.000273644 0.000626476 -0.000001115 11 5 -0.000384563 0.000533259 0.000000583 12 5 0.000347282 -0.000604935 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667101 RMS 0.000294802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849457 RMS 0.000228629 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.06D-04 DEPred=-9.53D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 8.4853D-01 1.1184D-01 Trust test= 1.12D+00 RLast= 3.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.02681 0.02683 0.02683 0.02684 0.02684 Eigenvalues --- 0.02684 0.02685 0.02686 0.02686 0.10002 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16073 Eigenvalues --- 0.19562 0.22000 0.23392 0.32664 0.33693 Eigenvalues --- 0.33720 0.33722 0.33726 0.34784 0.38631 Eigenvalues --- 0.42548 0.43376 0.44437 0.46456 0.46467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.92086998D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15294 -0.15294 Iteration 1 RMS(Cart)= 0.00192253 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06839 0.00010 0.00031 0.00009 0.00040 2.06880 R2 2.99567 0.00085 0.00029 0.00230 0.00258 2.99825 R3 2.87307 0.00030 -0.00089 0.00126 0.00037 2.87344 R4 2.06839 0.00010 0.00031 0.00009 0.00040 2.06880 R5 2.99577 0.00083 0.00027 0.00226 0.00254 2.99830 R6 2.87307 0.00031 -0.00089 0.00127 0.00037 2.87344 R7 2.06128 0.00003 0.00018 -0.00015 0.00003 2.06131 R8 2.89907 0.00014 -0.00059 0.00079 0.00020 2.89927 R9 2.89901 0.00015 -0.00057 0.00080 0.00023 2.89924 R10 2.26320 -0.00012 0.00020 -0.00032 -0.00012 2.26308 R11 2.26352 -0.00002 0.00019 0.00001 0.00020 2.26372 R12 2.26352 -0.00002 0.00019 0.00001 0.00020 2.26372 A1 2.04144 -0.00036 -0.00213 -0.00162 -0.00376 2.03768 A2 2.07018 0.00023 0.00053 0.00147 0.00200 2.07218 A3 2.17156 0.00012 0.00160 0.00015 0.00175 2.17332 A4 2.04141 -0.00036 -0.00212 -0.00162 -0.00374 2.03768 A5 2.07021 0.00023 0.00052 0.00146 0.00198 2.07219 A6 2.17156 0.00012 0.00160 0.00015 0.00175 2.17331 A7 2.09316 0.00020 0.00012 0.00097 0.00108 2.09425 A8 2.09323 0.00020 0.00010 0.00094 0.00104 2.09427 A9 2.09679 -0.00040 -0.00022 -0.00191 -0.00213 2.09467 A10 2.06214 0.00026 -0.00046 0.00130 0.00084 2.06298 A11 2.08356 -0.00030 -0.00118 -0.00136 -0.00255 2.08101 A12 2.13749 0.00004 0.00164 0.00006 0.00170 2.13920 A13 2.06211 0.00026 -0.00045 0.00130 0.00085 2.06297 A14 2.08350 -0.00030 -0.00116 -0.00135 -0.00251 2.08100 A15 2.13757 0.00004 0.00162 0.00004 0.00166 2.13922 A16 2.00220 -0.00036 -0.00208 -0.00100 -0.00308 1.99913 A17 2.14049 0.00018 0.00105 0.00050 0.00155 2.14204 A18 2.14049 0.00018 0.00103 0.00050 0.00153 2.14202 D1 -3.14148 0.00000 -0.00001 0.00002 0.00001 -3.14148 D2 0.00010 0.00000 0.00001 0.00002 0.00003 0.00013 D3 0.00023 0.00000 0.00000 0.00001 0.00001 0.00023 D4 -3.14138 0.00000 0.00002 0.00001 0.00003 -3.14135 D5 -3.14122 0.00000 0.00001 0.00004 0.00005 -3.14117 D6 0.00014 0.00000 0.00005 0.00001 0.00005 0.00020 D7 0.00026 0.00000 0.00000 0.00005 0.00005 0.00030 D8 -3.14157 0.00000 0.00004 0.00002 0.00005 -3.14152 D9 -3.14139 0.00000 -0.00001 0.00000 -0.00001 -3.14140 D10 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D11 0.00017 0.00000 0.00000 0.00002 0.00002 0.00018 D12 -3.14145 0.00000 0.00001 0.00003 0.00004 -3.14141 D13 3.14109 0.00000 0.00001 -0.00004 -0.00003 3.14107 D14 -0.00026 0.00000 -0.00002 -0.00001 -0.00003 -0.00030 D15 -0.00046 0.00000 0.00000 -0.00006 -0.00006 -0.00051 D16 3.14137 0.00000 -0.00003 -0.00003 -0.00006 3.14130 D17 3.14119 0.00000 0.00000 -0.00001 -0.00001 3.14118 D18 -0.00039 0.00000 -0.00002 -0.00001 -0.00003 -0.00043 D19 -0.00054 0.00000 0.00000 -0.00005 -0.00005 -0.00059 D20 3.14107 0.00000 -0.00002 -0.00005 -0.00007 3.14099 D21 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D22 0.00026 0.00000 -0.00001 -0.00001 -0.00003 0.00023 D23 0.00036 0.00000 0.00000 0.00004 0.00004 0.00040 D24 -3.14120 0.00000 -0.00001 0.00003 0.00002 -3.14119 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.005196 0.001800 NO RMS Displacement 0.001923 0.001200 NO Predicted change in Energy=-6.870417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754151 0.466045 0.000078 2 6 0 0.461464 1.745071 0.000116 3 6 0 -1.822621 3.143180 -0.001860 4 1 0 -2.325506 -0.467794 0.000654 5 1 0 0.363412 -0.643595 0.001037 6 1 0 1.555872 1.772850 0.000818 7 1 0 0.356346 4.152912 -0.001423 8 1 0 -2.367986 4.087858 -0.002924 9 1 0 -3.786695 1.761213 -0.000802 10 5 0 -2.589977 1.814642 -0.000879 11 5 0 -0.288407 3.143318 -0.001115 12 5 0 -0.235323 0.393559 0.000387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558293 0.000000 3 C 2.678011 2.678013 0.000000 4 H 1.094761 3.558648 3.645823 0.000000 5 H 2.390685 2.390678 4.372460 2.694658 0.000000 6 H 3.558651 1.094760 3.645823 4.481694 2.694656 7 H 4.248198 2.410135 2.401552 5.342589 4.796513 8 H 3.673464 3.673479 1.090799 4.555852 5.463259 9 H 2.410123 4.248190 2.401545 2.665248 4.796508 10 B 1.586607 3.052235 1.534225 2.297708 3.842583 11 B 3.052245 1.586633 1.534214 4.146071 3.842602 12 B 1.520557 1.520558 3.174891 2.260707 1.197570 6 7 8 9 10 6 H 0.000000 7 H 2.665251 0.000000 8 H 4.555869 2.725109 0.000000 9 H 5.342580 4.783827 2.725072 0.000000 10 B 4.146060 3.761425 2.284030 1.197910 0.000000 11 B 2.297728 1.197909 2.284033 3.761413 2.657556 12 B 2.260713 3.805628 4.265690 3.805617 2.750250 11 12 11 B 0.000000 12 B 2.750272 0.000000 Stoichiometry C3H6B3(2) Framework group C1[X(C3H6B3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782539 1.279127 -0.000001 2 6 0 -0.782480 -1.279166 0.000141 3 6 0 1.570262 0.000038 -0.000213 4 1 0 -1.305665 2.240814 0.000164 5 1 0 -2.802199 -0.000072 -0.000427 6 1 0 -1.305553 -2.240880 0.000510 7 1 0 1.355417 -2.391885 0.000169 8 1 0 2.661061 0.000083 -0.000501 9 1 0 1.355295 2.391942 0.000596 10 5 0 0.803290 1.328797 0.000169 11 5 0 0.803377 -1.328759 0.000041 12 5 0 -1.604629 -0.000038 -0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0639292 4.6352229 2.4200508 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 20 alpha electrons 19 beta electrons nuclear repulsion energy 159.1980031430 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= 3.90D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000014 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=53724842. 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(UB3LYP) = -192.354565838 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7561, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028365 -0.000355660 0.000000545 2 6 0.000317333 -0.000144189 0.000001532 3 6 -0.000177277 0.000299492 -0.000001521 4 1 -0.000071810 0.000044170 0.000000608 5 1 -0.000070320 0.000120912 -0.000000766 6 1 -0.000002237 0.000083962 0.000001488 7 1 -0.000020434 -0.000068508 0.000000110 8 1 0.000006076 -0.000009110 -0.000000702 9 1 0.000069796 -0.000017591 0.000001047 10 5 0.000014298 0.000175745 0.000000450 11 5 -0.000150441 0.000066479 -0.000000249 12 5 0.000113380 -0.000195701 -0.000002542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355660 RMS 0.000120573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259350 RMS 0.000085433 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -8.59D-06 DEPred=-6.87D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 9.84D-03 DXNew= 8.4853D-01 2.9529D-02 Trust test= 1.25D+00 RLast= 9.84D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.02681 0.02682 0.02683 0.02684 0.02684 Eigenvalues --- 0.02684 0.02685 0.02686 0.02686 0.09062 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.19776 0.22000 0.22278 0.33157 0.33704 Eigenvalues --- 0.33722 0.33722 0.33874 0.34571 0.35599 Eigenvalues --- 0.42539 0.43105 0.44227 0.46455 0.46467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.52386924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51955 -0.59578 0.07623 Iteration 1 RMS(Cart)= 0.00069661 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06880 0.00000 0.00006 -0.00007 -0.00002 2.06878 R2 2.99825 0.00026 0.00120 -0.00011 0.00109 2.99934 R3 2.87344 0.00015 0.00064 -0.00016 0.00047 2.87391 R4 2.06880 0.00000 0.00006 -0.00007 -0.00002 2.06878 R5 2.99830 0.00025 0.00118 -0.00012 0.00106 2.99936 R6 2.87344 0.00015 0.00064 -0.00016 0.00048 2.87391 R7 2.06131 -0.00001 -0.00008 -0.00003 -0.00011 2.06120 R8 2.89927 0.00003 0.00040 -0.00028 0.00012 2.89938 R9 2.89924 0.00003 0.00041 -0.00027 0.00013 2.89938 R10 2.26308 -0.00014 -0.00016 -0.00033 -0.00049 2.26259 R11 2.26372 -0.00007 0.00001 -0.00018 -0.00017 2.26354 R12 2.26372 -0.00007 0.00001 -0.00018 -0.00018 2.26355 A1 2.03768 -0.00006 -0.00089 -0.00012 -0.00101 2.03667 A2 2.07218 0.00012 0.00078 0.00029 0.00107 2.07325 A3 2.17332 -0.00006 0.00011 -0.00017 -0.00005 2.17326 A4 2.03768 -0.00006 -0.00088 -0.00012 -0.00101 2.03667 A5 2.07219 0.00012 0.00077 0.00029 0.00106 2.07325 A6 2.17331 -0.00006 0.00011 -0.00017 -0.00005 2.17326 A7 2.09425 0.00010 0.00050 0.00018 0.00068 2.09493 A8 2.09427 0.00009 0.00049 0.00017 0.00067 2.09493 A9 2.09467 -0.00019 -0.00100 -0.00035 -0.00135 2.09332 A10 2.06298 0.00017 0.00067 0.00031 0.00097 2.06395 A11 2.08101 -0.00011 -0.00073 -0.00024 -0.00097 2.08004 A12 2.13920 -0.00006 0.00007 -0.00007 0.00000 2.13920 A13 2.06297 0.00017 0.00067 0.00031 0.00098 2.06395 A14 2.08100 -0.00011 -0.00072 -0.00024 -0.00096 2.08003 A15 2.13922 -0.00006 0.00006 -0.00007 -0.00002 2.13921 A16 1.99913 -0.00003 -0.00056 0.00006 -0.00050 1.99863 A17 2.14204 0.00001 0.00028 -0.00003 0.00025 2.14228 A18 2.14202 0.00001 0.00028 -0.00003 0.00025 2.14228 D1 -3.14148 0.00000 0.00001 0.00000 0.00001 -3.14147 D2 0.00013 0.00000 0.00001 0.00000 0.00001 0.00013 D3 0.00023 0.00000 0.00000 0.00002 0.00002 0.00025 D4 -3.14135 0.00000 0.00001 0.00001 0.00002 -3.14133 D5 -3.14117 0.00000 0.00002 0.00005 0.00007 -3.14110 D6 0.00020 0.00000 0.00001 0.00002 0.00002 0.00022 D7 0.00030 0.00000 0.00002 0.00004 0.00006 0.00036 D8 -3.14152 0.00000 0.00001 0.00000 0.00001 -3.14150 D9 -3.14140 0.00000 0.00000 0.00003 0.00003 -3.14137 D10 0.00019 0.00000 0.00001 0.00002 0.00003 0.00021 D11 0.00018 0.00000 0.00001 0.00003 0.00004 0.00022 D12 -3.14141 0.00000 0.00002 0.00002 0.00004 -3.14138 D13 3.14107 0.00000 -0.00002 -0.00006 -0.00008 3.14099 D14 -0.00030 0.00000 -0.00001 -0.00003 -0.00003 -0.00033 D15 -0.00051 0.00000 -0.00003 -0.00006 -0.00009 -0.00060 D16 3.14130 0.00000 -0.00002 -0.00003 -0.00004 3.14126 D17 3.14118 0.00000 -0.00001 -0.00003 -0.00003 3.14115 D18 -0.00043 0.00000 -0.00001 -0.00002 -0.00003 -0.00045 D19 -0.00059 0.00000 -0.00003 -0.00005 -0.00007 -0.00066 D20 3.14099 0.00000 -0.00003 -0.00004 -0.00007 3.14092 D21 -3.14137 0.00000 0.00000 0.00001 0.00000 -3.14136 D22 0.00023 0.00000 -0.00001 0.00002 0.00001 0.00024 D23 0.00040 0.00000 0.00002 0.00003 0.00005 0.00045 D24 -3.14119 0.00000 0.00001 0.00004 0.00005 -3.14114 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.001945 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-9.766733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753918 0.465630 0.000076 2 6 0 0.461705 1.744666 0.000136 3 6 0 -1.823142 3.144078 -0.001899 4 1 0 -2.326493 -0.467449 0.000679 5 1 0 0.363747 -0.644175 0.000973 6 1 0 1.556066 1.773879 0.000892 7 1 0 0.356509 4.152270 -0.001410 8 1 0 -2.368468 4.088712 -0.002983 9 1 0 -3.786227 1.760744 -0.000740 10 5 0 -2.589638 1.814971 -0.000866 11 5 0 -0.288858 3.143179 -0.001117 12 5 0 -0.234857 0.392755 0.000347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558303 0.000000 3 C 2.679343 2.679343 0.000000 4 H 1.094751 3.559144 3.646436 0.000000 5 H 2.390852 2.390849 4.374169 2.696039 0.000000 6 H 3.559144 1.094751 3.646436 4.483059 2.696036 7 H 4.247967 2.409901 2.401527 5.342314 4.796451 8 H 3.674835 3.674839 1.090741 4.556357 5.464910 9 H 2.409896 4.247962 2.401524 2.663769 4.796449 10 B 1.587184 3.052153 1.534288 2.297540 3.843161 11 B 3.052158 1.587194 1.534285 4.145913 3.843169 12 B 1.520808 1.520810 3.176859 2.261613 1.197310 6 7 8 9 10 6 H 0.000000 7 H 2.663773 0.000000 8 H 4.556362 2.725719 0.000000 9 H 5.342309 4.783478 2.725708 0.000000 10 B 4.145908 3.760684 2.284473 1.197817 0.000000 11 B 2.297548 1.197816 2.284473 3.760680 2.656638 12 B 2.261616 3.805742 4.267600 3.805735 2.750944 11 12 11 B 0.000000 12 B 2.750954 0.000000 Stoichiometry C3H6B3(2) Framework group C1[X(C3H6B3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782940 1.279141 0.000003 2 6 0 -0.782905 -1.279163 0.000165 3 6 0 1.571361 0.000022 -0.000243 4 1 0 -1.304786 2.241511 0.000196 5 1 0 -2.802807 -0.000041 -0.000489 6 1 0 -1.304723 -2.241548 0.000586 7 1 0 1.354813 -2.391722 0.000186 8 1 0 2.662102 0.000043 -0.000550 9 1 0 1.354743 2.391756 0.000667 10 5 0 0.803481 1.328329 0.000189 11 5 0 0.803528 -1.328308 0.000044 12 5 0 -1.605498 -0.000021 -0.000262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0650486 4.6311845 2.4192050 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 20 alpha electrons 19 beta electrons nuclear repulsion energy 159.1740656240 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= 3.90D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=53724842. 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(UB3LYP) = -192.354566972 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7561, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013641 -0.000034264 -0.000000216 2 6 0.000034542 -0.000002919 0.000000288 3 6 -0.000012170 0.000018833 0.000000044 4 1 -0.000004931 0.000008255 0.000001318 5 1 -0.000015484 0.000026398 -0.000001320 6 1 -0.000004660 0.000008321 0.000002521 7 1 -0.000006134 -0.000010915 -0.000000245 8 1 0.000001821 -0.000002948 -0.000001184 9 1 0.000012708 -0.000000490 0.000001000 10 5 0.000050771 0.000017477 0.000000118 11 5 -0.000037554 -0.000038899 -0.000000141 12 5 -0.000005267 0.000011150 -0.000002182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050771 RMS 0.000017071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030604 RMS 0.000012882 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 2 3 4 5 6 7 DE= -1.13D-06 DEPred=-9.77D-07 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-03 DXNew= 8.4853D-01 1.1360D-02 Trust test= 1.16D+00 RLast= 3.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.02680 0.02682 0.02683 0.02684 0.02684 Eigenvalues --- 0.02684 0.02684 0.02685 0.02686 0.09100 Eigenvalues --- 0.15665 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18059 0.19891 0.22000 0.32719 0.33476 Eigenvalues --- 0.33704 0.33722 0.33722 0.34543 0.36274 Eigenvalues --- 0.42535 0.42682 0.44230 0.46455 0.46467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.91734100D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44231 -0.65316 0.23792 -0.02708 Iteration 1 RMS(Cart)= 0.00010014 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06878 0.00000 -0.00004 0.00001 -0.00002 2.06876 R2 2.99934 -0.00001 -0.00001 -0.00001 -0.00002 2.99932 R3 2.87391 -0.00001 -0.00003 0.00000 -0.00002 2.87389 R4 2.06878 0.00000 -0.00004 0.00001 -0.00002 2.06876 R5 2.99936 -0.00001 -0.00002 -0.00001 -0.00003 2.99933 R6 2.87391 -0.00001 -0.00003 0.00000 -0.00002 2.87389 R7 2.06120 0.00000 -0.00002 0.00000 -0.00002 2.06118 R8 2.89938 -0.00003 -0.00009 -0.00001 -0.00010 2.89928 R9 2.89938 -0.00003 -0.00009 -0.00001 -0.00010 2.89928 R10 2.26259 -0.00003 -0.00016 0.00003 -0.00013 2.26246 R11 2.26354 -0.00001 -0.00009 0.00004 -0.00005 2.26350 R12 2.26355 -0.00001 -0.00009 0.00004 -0.00005 2.26350 A1 2.03667 0.00000 -0.00003 0.00000 -0.00004 2.03664 A2 2.07325 0.00002 0.00014 0.00002 0.00016 2.07341 A3 2.17326 -0.00002 -0.00011 -0.00001 -0.00012 2.17314 A4 2.03667 0.00000 -0.00003 0.00000 -0.00004 2.03664 A5 2.07325 0.00002 0.00014 0.00002 0.00016 2.07341 A6 2.17326 -0.00002 -0.00011 -0.00001 -0.00012 2.17314 A7 2.09493 0.00001 0.00009 0.00001 0.00010 2.09503 A8 2.09493 0.00001 0.00009 0.00000 0.00010 2.09503 A9 2.09332 -0.00003 -0.00019 -0.00001 -0.00020 2.09312 A10 2.06395 0.00003 0.00017 0.00001 0.00019 2.06414 A11 2.08004 -0.00002 -0.00010 -0.00002 -0.00012 2.07992 A12 2.13920 -0.00001 -0.00007 0.00000 -0.00007 2.13913 A13 2.06395 0.00003 0.00017 0.00002 0.00019 2.06414 A14 2.08003 -0.00002 -0.00010 -0.00002 -0.00012 2.07991 A15 2.13921 -0.00001 -0.00007 0.00000 -0.00007 2.13913 A16 1.99863 0.00001 0.00006 0.00001 0.00007 1.99870 A17 2.14228 -0.00001 -0.00003 -0.00001 -0.00004 2.14225 A18 2.14228 -0.00001 -0.00003 0.00000 -0.00003 2.14224 D1 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14147 D2 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00013 D3 0.00025 0.00000 0.00001 0.00001 0.00001 0.00027 D4 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14132 D5 -3.14110 0.00000 0.00002 0.00006 0.00008 -3.14101 D6 0.00022 0.00000 0.00001 0.00003 0.00003 0.00025 D7 0.00036 0.00000 0.00002 0.00005 0.00007 0.00043 D8 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D9 -3.14137 0.00000 0.00001 0.00004 0.00005 -3.14132 D10 0.00021 0.00000 0.00001 0.00004 0.00005 0.00026 D11 0.00022 0.00000 0.00001 0.00003 0.00005 0.00027 D12 -3.14138 0.00000 0.00001 0.00003 0.00004 -3.14133 D13 3.14099 0.00000 -0.00003 -0.00007 -0.00010 3.14089 D14 -0.00033 0.00000 -0.00001 -0.00004 -0.00005 -0.00038 D15 -0.00060 0.00000 -0.00003 -0.00007 -0.00010 -0.00070 D16 3.14126 0.00000 -0.00001 -0.00003 -0.00004 3.14122 D17 3.14115 0.00000 -0.00001 -0.00003 -0.00004 3.14110 D18 -0.00045 0.00000 -0.00001 -0.00003 -0.00004 -0.00049 D19 -0.00066 0.00000 -0.00002 -0.00004 -0.00007 -0.00073 D20 3.14092 0.00000 -0.00002 -0.00004 -0.00006 3.14086 D21 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D22 0.00024 0.00000 0.00001 0.00001 0.00002 0.00026 D23 0.00045 0.00000 0.00001 0.00003 0.00004 0.00049 D24 -3.14114 0.00000 0.00002 0.00003 0.00004 -3.14110 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-2.051824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0948 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5872 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5208 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5872 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5208 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5343 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5343 -DE/DX = 0.0 ! ! R10 R(5,12) 1.1973 -DE/DX = 0.0 ! ! R11 R(7,11) 1.1978 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1978 -DE/DX = 0.0 ! ! A1 A(4,1,10) 116.6928 -DE/DX = 0.0 ! ! A2 A(4,1,12) 118.7884 -DE/DX = 0.0 ! ! A3 A(10,1,12) 124.5188 -DE/DX = 0.0 ! ! A4 A(6,2,11) 116.6928 -DE/DX = 0.0 ! ! A5 A(6,2,12) 118.7885 -DE/DX = 0.0 ! ! A6 A(11,2,12) 124.5187 -DE/DX = 0.0 ! ! A7 A(8,3,10) 120.0306 -DE/DX = 0.0 ! ! A8 A(8,3,11) 120.0309 -DE/DX = 0.0 ! ! A9 A(10,3,11) 119.9385 -DE/DX = 0.0 ! ! A10 A(1,10,3) 118.2558 -DE/DX = 0.0 ! ! A11 A(1,10,9) 119.1774 -DE/DX = 0.0 ! ! A12 A(3,10,9) 122.5668 -DE/DX = 0.0 ! ! A13 A(2,11,3) 118.2554 -DE/DX = 0.0 ! ! A14 A(2,11,7) 119.1771 -DE/DX = 0.0 ! ! A15 A(3,11,7) 122.5675 -DE/DX = 0.0 ! ! A16 A(1,12,2) 114.5128 -DE/DX = 0.0 ! ! A17 A(1,12,5) 122.7438 -DE/DX = 0.0 ! ! A18 A(2,12,5) 122.7434 -DE/DX = 0.0 ! ! D1 D(4,1,10,3) -179.9927 -DE/DX = 0.0 ! ! D2 D(4,1,10,9) 0.0077 -DE/DX = 0.0 ! ! D3 D(12,1,10,3) 0.0145 -DE/DX = 0.0 ! ! D4 D(12,1,10,9) -179.9851 -DE/DX = 0.0 ! ! D5 D(4,1,12,2) -179.9717 -DE/DX = 0.0 ! ! D6 D(4,1,12,5) 0.0125 -DE/DX = 0.0 ! ! D7 D(10,1,12,2) 0.0209 -DE/DX = 0.0 ! ! D8 D(10,1,12,5) -179.9948 -DE/DX = 0.0 ! ! D9 D(6,2,11,3) -179.9873 -DE/DX = 0.0 ! ! D10 D(6,2,11,7) 0.0123 -DE/DX = 0.0 ! ! D11 D(12,2,11,3) 0.0127 -DE/DX = 0.0 ! ! D12 D(12,2,11,7) -179.9877 -DE/DX = 0.0 ! ! D13 D(6,2,12,1) 179.9654 -DE/DX = 0.0 ! ! D14 D(6,2,12,5) -0.0189 -DE/DX = 0.0 ! ! D15 D(11,2,12,1) -0.0346 -DE/DX = 0.0 ! ! D16 D(11,2,12,5) 179.9811 -DE/DX = 0.0 ! ! D17 D(8,3,10,1) 179.9744 -DE/DX = 0.0 ! ! D18 D(8,3,10,9) -0.026 -DE/DX = 0.0 ! ! D19 D(11,3,10,1) -0.038 -DE/DX = 0.0 ! ! D20 D(11,3,10,9) 179.9615 -DE/DX = 0.0 ! ! D21 D(8,3,11,2) -179.9868 -DE/DX = 0.0 ! ! D22 D(8,3,11,7) 0.0136 -DE/DX = 0.0 ! ! D23 D(10,3,11,2) 0.0256 -DE/DX = 0.0 ! ! D24 D(10,3,11,7) -179.974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753918 0.465630 0.000076 2 6 0 0.461705 1.744666 0.000136 3 6 0 -1.823142 3.144078 -0.001899 4 1 0 -2.326493 -0.467449 0.000679 5 1 0 0.363747 -0.644175 0.000973 6 1 0 1.556066 1.773879 0.000892 7 1 0 0.356509 4.152270 -0.001410 8 1 0 -2.368468 4.088712 -0.002983 9 1 0 -3.786227 1.760744 -0.000740 10 5 0 -2.589638 1.814971 -0.000866 11 5 0 -0.288858 3.143179 -0.001117 12 5 0 -0.234857 0.392755 0.000347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.558303 0.000000 3 C 2.679343 2.679343 0.000000 4 H 1.094751 3.559144 3.646436 0.000000 5 H 2.390852 2.390849 4.374169 2.696039 0.000000 6 H 3.559144 1.094751 3.646436 4.483059 2.696036 7 H 4.247967 2.409901 2.401527 5.342314 4.796451 8 H 3.674835 3.674839 1.090741 4.556357 5.464910 9 H 2.409896 4.247962 2.401524 2.663769 4.796449 10 B 1.587184 3.052153 1.534288 2.297540 3.843161 11 B 3.052158 1.587194 1.534285 4.145913 3.843169 12 B 1.520808 1.520810 3.176859 2.261613 1.197310 6 7 8 9 10 6 H 0.000000 7 H 2.663773 0.000000 8 H 4.556362 2.725719 0.000000 9 H 5.342309 4.783478 2.725708 0.000000 10 B 4.145908 3.760684 2.284473 1.197817 0.000000 11 B 2.297548 1.197816 2.284473 3.760680 2.656638 12 B 2.261616 3.805742 4.267600 3.805735 2.750944 11 12 11 B 0.000000 12 B 2.750954 0.000000 Stoichiometry C3H6B3(2) Framework group C1[X(C3H6B3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782940 1.279141 0.000003 2 6 0 -0.782905 -1.279163 0.000165 3 6 0 1.571361 0.000022 -0.000243 4 1 0 -1.304786 2.241511 0.000196 5 1 0 -2.802807 -0.000041 -0.000489 6 1 0 -1.304723 -2.241548 0.000586 7 1 0 1.354813 -2.391722 0.000186 8 1 0 2.662102 0.000043 -0.000550 9 1 0 1.354743 2.391756 0.000667 10 5 0 0.803481 1.328329 0.000189 11 5 0 0.803528 -1.328308 0.000044 12 5 0 -1.605498 -0.000021 -0.000262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0650486 4.6311845 2.4192050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.21345 -10.21344 -10.17864 -6.74799 -6.74799 Alpha occ. eigenvalues -- -6.71832 -0.72693 -0.66652 -0.66366 -0.48235 Alpha occ. eigenvalues -- -0.48058 -0.47120 -0.38160 -0.36979 -0.36345 Alpha occ. eigenvalues -- -0.35575 -0.31013 -0.29064 -0.28866 -0.23731 Alpha virt. eigenvalues -- -0.17443 0.00560 0.01324 0.10703 0.12295 Alpha virt. eigenvalues -- 0.14354 0.14972 0.18888 0.18912 0.19037 Alpha virt. eigenvalues -- 0.26210 0.26382 0.26637 0.26873 0.29222 Alpha virt. eigenvalues -- 0.29479 0.41693 0.44980 0.45835 0.47139 Alpha virt. eigenvalues -- 0.47969 0.48137 0.50955 0.51486 0.56764 Alpha virt. eigenvalues -- 0.59349 0.62303 0.62445 0.69487 0.74412 Alpha virt. eigenvalues -- 0.76491 0.81072 0.82556 0.83214 0.84854 Alpha virt. eigenvalues -- 0.85995 0.88411 0.89765 0.94565 0.94901 Alpha virt. eigenvalues -- 1.02233 1.03025 1.04150 1.06347 1.13855 Alpha virt. eigenvalues -- 1.16779 1.16821 1.17237 1.22350 1.23547 Alpha virt. eigenvalues -- 1.25689 1.26925 1.46470 1.50730 1.63536 Alpha virt. eigenvalues -- 1.66810 1.69904 1.71024 1.73882 1.77016 Alpha virt. eigenvalues -- 1.77297 1.77563 1.79972 1.81826 2.02142 Alpha virt. eigenvalues -- 2.03841 2.16987 2.18713 2.20583 2.23123 Alpha virt. eigenvalues -- 2.23417 2.25550 2.27410 2.31521 2.33818 Alpha virt. eigenvalues -- 2.34076 2.34452 2.34551 2.38694 2.47898 Alpha virt. eigenvalues -- 2.50880 2.53563 2.54005 2.58948 2.68811 Alpha virt. eigenvalues -- 2.78432 2.80366 2.99947 3.11643 3.12342 Alpha virt. eigenvalues -- 3.13028 3.33541 3.36586 3.51863 3.53362 Alpha virt. eigenvalues -- 3.57820 3.78108 4.35417 4.40008 4.46030 Beta occ. eigenvalues -- -10.21247 -10.21246 -10.17008 -6.74790 -6.74790 Beta occ. eigenvalues -- -6.71704 -0.71775 -0.66059 -0.64321 -0.47888 Beta occ. eigenvalues -- -0.47634 -0.46763 -0.37980 -0.36403 -0.36266 Beta occ. eigenvalues -- -0.35119 -0.28747 -0.28636 -0.28156 Beta virt. eigenvalues -- -0.16659 -0.14304 0.01764 0.03947 0.10892 Beta virt. eigenvalues -- 0.14337 0.14447 0.15507 0.18978 0.19251 Beta virt. eigenvalues -- 0.19539 0.26425 0.26450 0.26835 0.27029 Beta virt. eigenvalues -- 0.29573 0.29820 0.42322 0.45100 0.46071 Beta virt. eigenvalues -- 0.47292 0.48262 0.49075 0.51111 0.52430 Beta virt. eigenvalues -- 0.57952 0.59626 0.63060 0.65112 0.71704 Beta virt. eigenvalues -- 0.74763 0.76806 0.81326 0.82805 0.83620 Beta virt. eigenvalues -- 0.84941 0.86418 0.88648 0.89882 0.94631 Beta virt. eigenvalues -- 0.95196 1.02318 1.03227 1.04994 1.07491 Beta virt. eigenvalues -- 1.14708 1.17264 1.17485 1.18089 1.23532 Beta virt. eigenvalues -- 1.23964 1.27046 1.27687 1.47506 1.50947 Beta virt. eigenvalues -- 1.64343 1.67068 1.71254 1.71441 1.74425 Beta virt. eigenvalues -- 1.77395 1.77404 1.78758 1.80120 1.83180 Beta virt. eigenvalues -- 2.02792 2.06413 2.17200 2.19170 2.21019 Beta virt. eigenvalues -- 2.23146 2.25425 2.25794 2.29001 2.31676 Beta virt. eigenvalues -- 2.33963 2.34295 2.34732 2.36117 2.38777 Beta virt. eigenvalues -- 2.48112 2.51894 2.54071 2.54077 2.59822 Beta virt. eigenvalues -- 2.69242 2.78481 2.80534 3.00111 3.11650 Beta virt. eigenvalues -- 3.12429 3.13074 3.33601 3.36896 3.52180 Beta virt. eigenvalues -- 3.53497 3.58119 3.78391 4.35719 4.41327 Beta virt. eigenvalues -- 4.47286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.954553 -0.015229 -0.028203 0.345111 -0.032642 0.003614 2 C -0.015229 4.954564 -0.028204 0.003614 -0.032643 0.345110 3 C -0.028203 -0.028204 4.954205 0.002827 0.000067 0.002827 4 H 0.345111 0.003614 0.002827 0.623389 -0.004086 -0.000117 5 H -0.032642 -0.032643 0.000067 -0.004086 0.772667 -0.004086 6 H 0.003614 0.345110 0.002827 -0.000117 -0.004086 0.623388 7 H 0.000110 -0.038355 -0.032163 0.000004 -0.000064 -0.004174 8 H 0.002922 0.002922 0.355520 -0.000078 0.000004 -0.000078 9 H -0.038355 0.000110 -0.032164 -0.004174 -0.000064 0.000004 10 B 0.426930 -0.019070 0.489623 -0.037051 0.002642 0.000855 11 B -0.019070 0.426925 0.489625 0.000855 0.002642 -0.037050 12 B 0.504872 0.504871 -0.021041 -0.038681 0.376142 -0.038681 7 8 9 10 11 12 1 C 0.000110 0.002922 -0.038355 0.426930 -0.019070 0.504872 2 C -0.038355 0.002922 0.000110 -0.019070 0.426925 0.504871 3 C -0.032163 0.355520 -0.032164 0.489623 0.489625 -0.021041 4 H 0.000004 -0.000078 -0.004174 -0.037051 0.000855 -0.038681 5 H -0.000064 0.000004 -0.000064 0.002642 0.002642 0.376142 6 H -0.004174 -0.000078 0.000004 0.000855 -0.037050 -0.038681 7 H 0.778954 -0.004061 -0.000073 0.003142 0.366465 0.002788 8 H -0.004061 0.632918 -0.004061 -0.038679 -0.038679 0.000622 9 H -0.000073 -0.004061 0.778956 0.366465 0.003142 0.002788 10 B 0.003142 -0.038679 0.366465 3.715301 -0.015443 -0.018415 11 B 0.366465 -0.038679 0.003142 -0.015443 3.715300 -0.018415 12 B 0.002788 0.000622 0.002788 -0.018415 -0.018415 3.710181 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.074534 0.000865 -0.009542 0.000732 -0.000256 0.000026 2 C 0.000865 0.074551 -0.009542 0.000026 -0.000256 0.000732 3 C -0.009542 -0.009542 0.666627 -0.000025 -0.000003 -0.000025 4 H 0.000732 0.000026 -0.000025 -0.005662 0.000062 0.000000 5 H -0.000256 -0.000256 -0.000003 0.000062 -0.010187 0.000062 6 H 0.000026 0.000732 -0.000025 0.000000 0.000062 -0.005662 7 H -0.000025 0.000499 -0.000405 0.000000 0.000001 0.000197 8 H -0.000021 -0.000021 0.000853 0.000003 0.000000 0.000003 9 H 0.000499 -0.000025 -0.000405 0.000197 0.000001 0.000000 10 B -0.022967 -0.001761 0.042347 0.000622 0.000004 -0.000061 11 B -0.001761 -0.022966 0.042349 -0.000061 0.000004 0.000622 12 B 0.026605 0.026607 -0.003674 -0.000209 0.002687 -0.000209 7 8 9 10 11 12 1 C -0.000025 -0.000021 0.000499 -0.022967 -0.001761 0.026605 2 C 0.000499 -0.000021 -0.000025 -0.001761 -0.022966 0.026607 3 C -0.000405 0.000853 -0.000405 0.042347 0.042349 -0.003674 4 H 0.000000 0.000003 0.000197 0.000622 -0.000061 -0.000209 5 H 0.000001 0.000000 0.000001 0.000004 0.000004 0.002687 6 H 0.000197 0.000003 0.000000 -0.000061 0.000622 -0.000209 7 H -0.006433 0.000264 0.000002 -0.000046 0.003631 0.000036 8 H 0.000264 -0.035014 0.000264 0.000933 0.000933 -0.000057 9 H 0.000002 0.000264 -0.006433 0.003631 -0.000046 0.000036 10 B -0.000046 0.000933 0.003631 -0.002339 -0.002594 -0.003961 11 B 0.003631 0.000933 -0.000046 -0.002594 -0.002333 -0.003961 12 B 0.000036 -0.000057 0.000036 -0.003961 -0.003961 0.115440 Mulliken charges and spin densities: 1 2 1 C -0.104613 0.068691 2 C -0.104616 0.068710 3 C -0.152917 0.728556 4 H 0.108387 -0.004314 5 H -0.080581 -0.007882 6 H 0.108387 -0.004315 7 H -0.072573 -0.002279 8 H 0.090728 -0.031858 9 H -0.072574 -0.002279 10 B 0.123700 0.013809 11 B 0.123703 0.013818 12 B 0.032969 0.159343 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.003774 0.064377 2 C 0.003771 0.064395 3 C -0.062189 0.696698 10 B 0.051126 0.011531 11 B 0.051129 0.011539 12 B -0.047612 0.151461 Electronic spatial extent (au): = 520.7247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3762 YY= -36.9817 ZZ= -35.5936 XY= -0.0001 XZ= -0.0018 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7257 YY= 0.6688 ZZ= 2.0569 XY= -0.0001 XZ= -0.0018 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.0237 YYY= -0.0006 ZZZ= 0.0005 XYY= -11.2437 XXY= 0.0005 XXZ= 0.0009 XZZ= 0.2223 YZZ= 0.0000 YYZ= -0.0025 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.6850 YYYY= -380.9308 ZZZZ= -38.6983 XXXY= -0.0001 XXXZ= -0.0149 YYYX= 0.0000 YYYZ= -0.0070 ZZZX= -0.0032 ZZZY= -0.0016 XXYY= -131.8519 XXZZ= -73.9698 YYZZ= -65.9271 XXYZ= -0.0023 YYXZ= -0.0070 ZZXY= -0.0001 N-N= 1.591740656240D+02 E-N=-7.622451449469D+02 KE= 1.905105605505D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00446 5.01248 1.78858 1.67198 2 C(13) 0.00446 5.01398 1.78911 1.67248 3 C(13) 0.06003 67.49072 24.08237 22.51248 4 H(1) -0.00140 -6.23725 -2.22561 -2.08052 5 H(1) -0.00190 -8.48995 -3.02942 -2.83194 6 H(1) -0.00140 -6.23819 -2.22594 -2.08084 7 H(1) -0.00071 -3.19383 -1.13964 -1.06535 8 H(1) -0.00951 -42.49378 -15.16284 -14.17440 9 H(1) -0.00071 -3.19334 -1.13946 -1.06518 10 B(11) -0.00632 -9.05965 -3.23271 -3.02197 11 B(11) -0.00632 -9.05914 -3.23253 -3.02180 12 B(11) 0.00709 10.16684 3.62778 3.39129 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.036499 -0.040869 0.077369 2 Atom -0.036509 -0.040879 0.077387 3 Atom -0.340582 -0.343650 0.684233 4 Atom -0.004027 0.007164 -0.003137 5 Atom 0.009886 -0.007882 -0.002004 6 Atom -0.004028 0.007164 -0.003137 7 Atom -0.007804 0.013171 -0.005367 8 Atom 0.049566 -0.046421 -0.003145 9 Atom -0.007804 0.013171 -0.005367 10 Atom -0.018000 -0.001628 0.019628 11 Atom -0.018002 -0.001630 0.019632 12 Atom -0.033369 -0.037143 0.070512 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004707 -0.000059 -0.000004 2 Atom 0.004707 0.000005 0.000020 3 Atom 0.000000 0.000428 -0.000060 4 Atom -0.006364 -0.000004 0.000002 5 Atom 0.000000 0.000004 0.000001 6 Atom 0.006365 -0.000003 -0.000004 7 Atom -0.000184 0.000002 -0.000006 8 Atom 0.000002 -0.000024 -0.000003 9 Atom 0.000183 0.000003 0.000010 10 Atom -0.014073 -0.000014 -0.000016 11 Atom 0.014073 -0.000001 0.000002 12 Atom -0.000001 -0.000034 0.000017 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0439 -5.887 -2.101 -1.964 0.5380 0.8429 0.0003 1 C(13) Bbb -0.0335 -4.495 -1.604 -1.499 0.8429 -0.5380 0.0004 Bcc 0.0774 10.382 3.705 3.463 -0.0005 0.0000 1.0000 Baa -0.0439 -5.889 -2.101 -1.964 -0.5380 0.8429 -0.0001 2 C(13) Bbb -0.0335 -4.496 -1.604 -1.500 0.8429 0.5380 -0.0001 Bcc 0.0774 10.385 3.705 3.464 0.0001 0.0002 1.0000 Baa -0.3437 -46.115 -16.455 -15.382 -0.0001 1.0000 0.0001 3 C(13) Bbb -0.3406 -45.703 -16.308 -15.245 1.0000 0.0001 -0.0004 Bcc 0.6842 91.818 32.763 30.627 0.0004 -0.0001 1.0000 Baa -0.0069 -3.685 -1.315 -1.229 0.9111 0.4121 0.0007 4 H(1) Bbb -0.0031 -1.674 -0.597 -0.558 -0.0006 -0.0005 1.0000 Bcc 0.0100 5.358 1.912 1.787 -0.4121 0.9111 0.0002 Baa -0.0079 -4.205 -1.501 -1.403 0.0000 1.0000 -0.0002 5 H(1) Bbb -0.0020 -1.069 -0.382 -0.357 -0.0003 0.0002 1.0000 Bcc 0.0099 5.275 1.882 1.759 1.0000 0.0000 0.0003 Baa -0.0069 -3.685 -1.315 -1.229 0.9111 -0.4121 0.0002 6 H(1) Bbb -0.0031 -1.674 -0.597 -0.558 0.0000 0.0004 1.0000 Bcc 0.0100 5.359 1.912 1.788 0.4121 0.9111 -0.0004 Baa -0.0078 -4.165 -1.486 -1.389 1.0000 0.0088 -0.0010 7 H(1) Bbb -0.0054 -2.864 -1.022 -0.955 0.0010 0.0003 1.0000 Bcc 0.0132 7.028 2.508 2.344 -0.0088 1.0000 -0.0003 Baa -0.0464 -24.768 -8.838 -8.262 0.0000 1.0000 0.0001 8 H(1) Bbb -0.0031 -1.678 -0.599 -0.560 0.0005 -0.0001 1.0000 Bcc 0.0496 26.446 9.437 8.821 1.0000 0.0000 -0.0005 Baa -0.0078 -4.165 -1.486 -1.389 1.0000 -0.0087 -0.0011 9 H(1) Bbb -0.0054 -2.864 -1.022 -0.955 0.0011 -0.0006 1.0000 Bcc 0.0132 7.028 2.508 2.344 0.0087 1.0000 0.0006 Baa -0.0261 -4.468 -1.594 -1.490 0.8668 0.4986 0.0004 10 B(11) Bbb 0.0065 1.107 0.395 0.369 -0.4986 0.8668 0.0005 Bcc 0.0196 3.361 1.199 1.121 -0.0001 -0.0007 1.0000 Baa -0.0261 -4.468 -1.594 -1.490 0.8668 -0.4986 0.0000 11 B(11) Bbb 0.0065 1.107 0.395 0.369 0.4986 0.8668 -0.0001 Bcc 0.0196 3.361 1.199 1.121 0.0000 0.0001 1.0000 Baa -0.0371 -6.359 -2.269 -2.121 0.0001 1.0000 -0.0002 12 B(11) Bbb -0.0334 -5.713 -2.039 -1.906 1.0000 -0.0001 0.0003 Bcc 0.0705 12.073 4.308 4.027 -0.0003 0.0002 1.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-119|FOpt|UB3LYP|6-31G(d,p)|C3H6B3(2)|CAI15| 24-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine||Borazine optimisation||0,2|C,-1.7539175238,0.4656298311,0.0 000757764|C,0.4617048935,1.744666203,0.0001364884|C,-1.8231418672,3.14 40776722,-0.001898672|H,-2.3264932583,-0.4674492849,0.0006789542|H,0.3 637470017,-0.6441751887,0.0009732517|H,1.5560658939,1.7738791931,0.000 8918419|H,0.3565092747,4.1522700692,-0.001409834|H,-2.3684680363,4.088 7124495,-0.0029827856|H,-3.7862265565,1.7607437314,-0.0007396838|B,-2. 5896378156,1.8149714748,-0.0008661998|B,-0.2888576905,3.1431788535,-0. 0011166825|B,-0.2348567556,0.3927549158,0.0003465452||Version=EM64W-G0 9RevD.01|State=2-A|HF=-192.354567|S2=0.75614|S2-1=0.|S2A=0.750016|RMSD =6.865e-009|RMSF=1.707e-005|Dipole=0.0000964,-0.0001486,0.0000559|Quad rupole=-0.1335964,-1.3956844,1.5292808,1.0927476,0.0000433,0.0013879|P G=C01 [X(C3H6B3)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 12 minutes 49.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 11:13:16 2018.