Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6996. 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 17-May-2018 ****************************************** %chk=H:\3rd year Labs\aromaticity project\emw15_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 optimization --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13008 -1.56957 0.00002 H 0.26899 -2.40422 0.00002 H 2.42433 -1.05992 0.0001 H 1.94763 1.43508 0.00002 H -0.29425 2.62948 -0.00005 H -2.21663 0.96916 0.00002 B -0.16134 1.44196 -0.00002 B 1.32945 -0.58126 0.00002 B -1.16811 -0.8607 0. N 1.13471 0.83611 -0.00001 N -1.29145 0.56462 0.00003 N 0.15674 -1.40073 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.1949 estimate D2E/DX2 ! ! R2 R(2,12) 1.0098 estimate D2E/DX2 ! ! R3 R(3,8) 1.1949 estimate D2E/DX2 ! ! R4 R(4,10) 1.0098 estimate D2E/DX2 ! ! R5 R(5,7) 1.1949 estimate D2E/DX2 ! ! R6 R(6,11) 1.0098 estimate D2E/DX2 ! ! R7 R(7,10) 1.4307 estimate D2E/DX2 ! ! R8 R(7,11) 1.4307 estimate D2E/DX2 ! ! R9 R(8,10) 1.4307 estimate D2E/DX2 ! ! R10 R(8,12) 1.4307 estimate D2E/DX2 ! ! R11 R(9,11) 1.4307 estimate D2E/DX2 ! ! R12 R(9,12) 1.4307 estimate D2E/DX2 ! ! A1 A(5,7,10) 121.4401 estimate D2E/DX2 ! ! A2 A(5,7,11) 121.4373 estimate D2E/DX2 ! ! A3 A(10,7,11) 117.1226 estimate D2E/DX2 ! ! A4 A(3,8,10) 121.4374 estimate D2E/DX2 ! ! A5 A(3,8,12) 121.441 estimate D2E/DX2 ! ! A6 A(10,8,12) 117.1216 estimate D2E/DX2 ! ! A7 A(1,9,11) 121.4405 estimate D2E/DX2 ! ! A8 A(1,9,12) 121.4373 estimate D2E/DX2 ! ! A9 A(11,9,12) 117.1221 estimate D2E/DX2 ! ! A10 A(4,10,7) 118.5628 estimate D2E/DX2 ! ! A11 A(4,10,8) 118.5597 estimate D2E/DX2 ! ! A12 A(7,10,8) 122.8775 estimate D2E/DX2 ! ! A13 A(6,11,7) 118.5594 estimate D2E/DX2 ! ! A14 A(6,11,9) 118.5631 estimate D2E/DX2 ! ! A15 A(7,11,9) 122.8775 estimate D2E/DX2 ! ! A16 A(2,12,8) 118.5628 estimate D2E/DX2 ! ! A17 A(2,12,9) 118.5586 estimate D2E/DX2 ! ! A18 A(8,12,9) 122.8786 estimate D2E/DX2 ! ! D1 D(5,7,10,4) 0.0038 estimate D2E/DX2 ! ! D2 D(5,7,10,8) -179.9999 estimate D2E/DX2 ! ! D3 D(11,7,10,4) -179.996 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0003 estimate D2E/DX2 ! ! D5 D(5,7,11,6) 0.0006 estimate D2E/DX2 ! ! D6 D(5,7,11,9) 179.9971 estimate D2E/DX2 ! ! D7 D(10,7,11,6) -179.9996 estimate D2E/DX2 ! ! D8 D(10,7,11,9) -0.0031 estimate D2E/DX2 ! ! D9 D(3,8,10,4) 0.0006 estimate D2E/DX2 ! ! D10 D(3,8,10,7) -179.9957 estimate D2E/DX2 ! ! D11 D(12,8,10,4) -179.9991 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0046 estimate D2E/DX2 ! ! D13 D(3,8,12,2) 0.003 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 179.9932 estimate D2E/DX2 ! ! D15 D(10,8,12,2) -179.9973 estimate D2E/DX2 ! ! D16 D(10,8,12,9) -0.0071 estimate D2E/DX2 ! ! D17 D(1,9,11,6) -0.0024 estimate D2E/DX2 ! ! D18 D(1,9,11,7) -179.999 estimate D2E/DX2 ! ! D19 D(12,9,11,6) 179.9974 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0008 estimate D2E/DX2 ! ! D21 D(1,9,12,2) -0.0055 estimate D2E/DX2 ! ! D22 D(1,9,12,8) -179.9957 estimate D2E/DX2 ! ! D23 D(11,9,12,2) 179.9947 estimate D2E/DX2 ! ! D24 D(11,9,12,8) 0.0045 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.130075 -1.569569 0.000021 2 1 0 0.268987 -2.404223 0.000022 3 1 0 2.424331 -1.059923 0.000102 4 1 0 1.947627 1.435077 0.000021 5 1 0 -0.294248 2.629483 -0.000047 6 1 0 -2.216628 0.969155 0.000019 7 5 0 -0.161340 1.441961 -0.000015 8 5 0 1.329454 -0.581264 0.000024 9 5 0 -1.168111 -0.860704 0.000004 10 7 0 1.134708 0.836112 -0.000012 11 7 0 -1.291451 0.564622 0.000026 12 7 0 0.156742 -1.400730 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540107 0.000000 3 H 4.582832 2.540207 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582826 5.065119 4.582836 2.540199 0.000000 6 H 2.540199 4.190222 5.065141 4.190239 2.540125 7 B 3.597948 3.870183 3.597932 2.108978 1.194936 8 B 3.597928 2.108974 1.194935 2.108973 3.597958 9 B 1.194933 2.108957 3.597962 3.870198 3.597922 10 N 4.055380 3.353989 2.293050 1.009751 2.293054 11 N 2.293046 3.353954 4.055389 3.354000 2.293047 12 N 2.293041 1.009751 2.293057 3.353963 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 3.870206 2.513147 0.000000 9 B 2.108974 2.513136 2.513149 0.000000 10 N 3.353976 1.430662 1.430692 2.860447 0.000000 11 N 1.009752 1.430690 2.860454 1.430653 2.441302 12 N 3.353989 2.860431 1.430656 1.430686 2.441286 11 12 11 N 0.000000 12 N 2.441285 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.147378 -1.545812 0.000021 2 1 0 0.242265 -2.407062 0.000022 3 1 0 2.412408 -1.086786 0.000102 4 1 0 1.963447 1.413355 0.000021 5 1 0 -0.265022 2.632589 -0.000047 6 1 0 -2.205726 0.993717 0.000019 7 5 0 -0.145313 1.443664 -0.000015 8 5 0 1.322915 -0.595995 0.000024 9 5 0 -1.177599 -0.847676 0.000004 10 7 0 1.143925 0.823457 -0.000012 11 7 0 -1.285100 0.578932 0.000026 12 7 0 0.141173 -1.402384 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684382 5.2683771 2.6342038 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427487955 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599860 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28695 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30854 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779577 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779579 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455296 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779580 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455295 7 B 0.002907 0.000832 0.002907 -0.030042 0.383123 -0.030043 8 B 0.002907 -0.030044 0.383124 -0.030042 0.002907 0.000832 9 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030043 10 N -0.000062 0.002242 -0.037327 0.356185 -0.037325 0.002242 11 N -0.037324 0.002242 -0.000062 0.002242 -0.037327 0.356185 12 N -0.037327 0.356186 -0.037322 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.002907 0.383124 -0.000062 -0.037324 -0.037327 2 H 0.000832 -0.030044 -0.030042 0.002242 0.002242 0.356186 3 H 0.002907 0.383124 0.002907 -0.037327 -0.000062 -0.037322 4 H -0.030042 -0.030042 0.000832 0.356185 0.002242 0.002242 5 H 0.383123 0.002907 0.002907 -0.037325 -0.037327 -0.000062 6 H -0.030043 0.000832 -0.030043 0.002242 0.356185 0.002242 7 B 3.477659 -0.009026 -0.009022 0.460181 0.460169 -0.017039 8 B -0.009026 3.477669 -0.009022 0.460161 -0.017039 0.460195 9 B -0.009022 -0.009022 3.477656 -0.017038 0.460189 0.460163 10 N 0.460181 0.460161 -0.017038 6.335077 -0.026639 -0.026644 11 N 0.460169 -0.017039 0.460189 -0.026639 6.335049 -0.026639 12 N -0.017039 0.460195 0.460163 -0.026644 -0.026639 6.335046 Mulliken charges: 1 1 H -0.086723 2 H 0.250385 3 H -0.086727 4 H 0.250384 5 H -0.086725 6 H 0.250386 7 B 0.307393 8 B 0.307378 9 B 0.307388 10 N -0.471053 11 N -0.471046 12 N -0.471040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220668 8 B 0.220651 9 B 0.220665 10 N -0.220669 11 N -0.220660 12 N -0.220655 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2661 YYY= -13.7449 ZZZ= 0.0000 XYY= 4.2658 XXY= 13.7450 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8722 YYYY= -303.8706 ZZZZ= -36.6062 XXXY= 0.0001 XXXZ= -0.0005 YYYX= 0.0005 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2904 XXZZ= -61.7562 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977427487955D+02 E-N=-9.594876903431D+02 KE= 2.403795285052D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000069619 -0.000049248 0.000000096 2 1 -0.000002084 0.000034128 -0.000001882 3 1 0.000075787 -0.000035542 -0.000000581 4 1 -0.000028849 -0.000018184 -0.000000770 5 1 -0.000008100 0.000083117 0.000000471 6 1 0.000031615 -0.000016715 0.000000584 7 5 0.000013305 -0.000200719 0.000000030 8 5 -0.000176285 0.000094541 -0.000002187 9 5 0.000167323 0.000110152 -0.000001282 10 7 0.000014381 -0.000004753 0.000002028 11 7 -0.000006973 0.000025405 -0.000002500 12 7 -0.000010502 -0.000022182 0.000005992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200719 RMS 0.000063913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085261 RMS 0.000032844 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01815 0.01815 0.01815 0.01815 0.01815 Eigenvalues --- 0.01815 0.01815 0.01815 0.01815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25039 0.25039 Eigenvalues --- 0.25039 0.37675 0.37675 0.40890 0.40893 Eigenvalues --- 0.40893 0.40895 0.46014 0.46014 0.46014 RFO step: Lambda=-1.85774133D-07 EMin= 1.81518747D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25810 0.00009 0.00000 0.00034 0.00034 2.25844 R2 1.90815 -0.00003 0.00000 -0.00007 -0.00007 1.90808 R3 2.25810 0.00008 0.00000 0.00033 0.00033 2.25843 R4 1.90815 -0.00003 0.00000 -0.00007 -0.00007 1.90808 R5 2.25810 0.00008 0.00000 0.00033 0.00033 2.25844 R6 1.90816 -0.00004 0.00000 -0.00008 -0.00008 1.90808 R7 2.70356 -0.00007 0.00000 -0.00016 -0.00016 2.70340 R8 2.70361 -0.00008 0.00000 -0.00019 -0.00019 2.70342 R9 2.70362 -0.00008 0.00000 -0.00018 -0.00018 2.70343 R10 2.70355 -0.00006 0.00000 -0.00015 -0.00015 2.70340 R11 2.70354 -0.00006 0.00000 -0.00014 -0.00014 2.70340 R12 2.70361 -0.00007 0.00000 -0.00017 -0.00017 2.70343 A1 2.11953 -0.00001 0.00000 -0.00006 -0.00006 2.11947 A2 2.11948 -0.00001 0.00000 -0.00005 -0.00005 2.11943 A3 2.04417 0.00002 0.00000 0.00010 0.00010 2.04428 A4 2.11948 -0.00001 0.00000 -0.00004 -0.00004 2.11944 A5 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11948 A6 2.04416 0.00002 0.00000 0.00011 0.00011 2.04427 A7 2.11954 -0.00001 0.00000 -0.00006 -0.00006 2.11947 A8 2.11948 -0.00001 0.00000 -0.00005 -0.00005 2.11943 A9 2.04417 0.00002 0.00000 0.00011 0.00011 2.04428 A10 2.06931 0.00001 0.00000 0.00003 0.00003 2.06934 A11 2.06926 0.00001 0.00000 0.00007 0.00007 2.06932 A12 2.14462 -0.00002 0.00000 -0.00010 -0.00010 2.14452 A13 2.06925 0.00001 0.00000 0.00007 0.00007 2.06932 A14 2.06932 0.00001 0.00000 0.00004 0.00004 2.06935 A15 2.14462 -0.00002 0.00000 -0.00011 -0.00011 2.14451 A16 2.06931 0.00001 0.00000 0.00005 0.00005 2.06936 A17 2.06924 0.00002 0.00000 0.00007 0.00007 2.06931 A18 2.14464 -0.00003 0.00000 -0.00012 -0.00012 2.14452 D1 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00003 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D8 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D13 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00002 D14 3.14147 0.00000 0.00000 0.00006 0.00006 3.14154 D15 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D16 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00005 D17 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D18 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D19 3.14155 0.00000 0.00000 0.00003 0.00003 3.14157 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D22 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D23 3.14150 0.00000 0.00000 0.00005 0.00005 3.14155 D24 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-9.288705D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,12) 1.0098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,10) 1.0098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,11) 1.0098 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(5,7,10) 121.4401 -DE/DX = 0.0 ! ! A2 A(5,7,11) 121.4373 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1226 -DE/DX = 0.0 ! ! A4 A(3,8,10) 121.4374 -DE/DX = 0.0 ! ! A5 A(3,8,12) 121.441 -DE/DX = 0.0 ! ! A6 A(10,8,12) 117.1216 -DE/DX = 0.0 ! ! A7 A(1,9,11) 121.4405 -DE/DX = 0.0 ! ! A8 A(1,9,12) 121.4373 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1221 -DE/DX = 0.0 ! ! A10 A(4,10,7) 118.5628 -DE/DX = 0.0 ! ! A11 A(4,10,8) 118.5597 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8775 -DE/DX = 0.0 ! ! A13 A(6,11,7) 118.5594 -DE/DX = 0.0 ! ! A14 A(6,11,9) 118.5631 -DE/DX = 0.0 ! ! A15 A(7,11,9) 122.8775 -DE/DX = 0.0 ! ! A16 A(2,12,8) 118.5628 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5586 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8786 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0038 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) -179.9999 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) -179.996 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0003 -DE/DX = 0.0 ! ! D5 D(5,7,11,6) 0.0006 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) 179.9971 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) -179.9996 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) -0.0031 -DE/DX = 0.0 ! ! D9 D(3,8,10,4) 0.0006 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) -179.9957 -DE/DX = 0.0 ! ! D11 D(12,8,10,4) -179.9991 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0046 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.003 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 179.9932 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) -179.9973 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) -0.0071 -DE/DX = 0.0 ! ! D17 D(1,9,11,6) -0.0024 -DE/DX = 0.0 ! ! D18 D(1,9,11,7) -179.999 -DE/DX = 0.0 ! ! D19 D(12,9,11,6) 179.9974 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0008 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) -0.0055 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) -179.9957 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) 179.9947 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.0045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.130075 -1.569569 0.000021 2 1 0 0.268987 -2.404223 0.000022 3 1 0 2.424331 -1.059923 0.000102 4 1 0 1.947627 1.435077 0.000021 5 1 0 -0.294248 2.629483 -0.000047 6 1 0 -2.216628 0.969155 0.000019 7 5 0 -0.161340 1.441961 -0.000015 8 5 0 1.329454 -0.581264 0.000024 9 5 0 -1.168111 -0.860704 0.000004 10 7 0 1.134708 0.836112 -0.000012 11 7 0 -1.291451 0.564622 0.000026 12 7 0 0.156742 -1.400730 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540107 0.000000 3 H 4.582832 2.540207 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582826 5.065119 4.582836 2.540199 0.000000 6 H 2.540199 4.190222 5.065141 4.190239 2.540125 7 B 3.597948 3.870183 3.597932 2.108978 1.194936 8 B 3.597928 2.108974 1.194935 2.108973 3.597958 9 B 1.194933 2.108957 3.597962 3.870198 3.597922 10 N 4.055380 3.353989 2.293050 1.009751 2.293054 11 N 2.293046 3.353954 4.055389 3.354000 2.293047 12 N 2.293041 1.009751 2.293057 3.353963 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 3.870206 2.513147 0.000000 9 B 2.108974 2.513136 2.513149 0.000000 10 N 3.353976 1.430662 1.430692 2.860447 0.000000 11 N 1.009752 1.430690 2.860454 1.430653 2.441302 12 N 3.353989 2.860431 1.430656 1.430686 2.441286 11 12 11 N 0.000000 12 N 2.441285 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.147378 -1.545812 0.000021 2 1 0 0.242265 -2.407062 0.000022 3 1 0 2.412408 -1.086786 0.000102 4 1 0 1.963447 1.413355 0.000021 5 1 0 -0.265022 2.632589 -0.000047 6 1 0 -2.205726 0.993717 0.000019 7 5 0 -0.145313 1.443664 -0.000015 8 5 0 1.322915 -0.595995 0.000024 9 5 0 -1.177599 -0.847676 0.000004 10 7 0 1.143925 0.823457 -0.000012 11 7 0 -1.285100 0.578932 0.000026 12 7 0 0.141173 -1.402384 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684382 5.2683771 2.6342038 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|EMW15|17- May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||borazine optimization||0,1|H,-2.130075,-1.569569,0.000021|H,0. 268987,-2.404223,0.000022|H,2.424331,-1.059923,0.000102|H,1.947627,1.4 35077,0.000021|H,-0.294248,2.629483,-0.000047|H,-2.216628,0.969155,0.0 00019|B,-0.16134,1.441961,-0.000015|B,1.329454,-0.581264,0.000024|B,-1 .168111,-0.860704,0.000004|N,1.134708,0.836112,-0.000012|N,-1.291451,0 .564622,0.000026|N,0.156742,-1.40073,-0.000044||Version=EM64W-G09RevD. 01|State=1-A|HF=-242.6845999|RMSD=8.147e-009|RMSF=6.391e-005|Dipole=-0 .0000157,-0.0000051,0.0000484|Quadrupole=0.886886,0.8868411,-1.7737271 ,0.0000246,0.0000705,-0.0000878|PG=C01 [X(B3H6N3)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 14:29:54 2018.