Entering Link 1 = C:\G09W\l1.exe PID= 4648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Borazine\Borazine_ALF_I.chk --------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Borazine -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0.81989 2.76044 -0.00168 H 0.23007 3.78246 -0.00293 B 0.81967 0.34426 0. H 0.22945 -0.67752 0.00058 B 2.91237 1.55201 0. H 4.09237 1.55137 0.00101 N 0.12229 1.55224 -0.00068 H -0.45488 1.55312 0.81594 N 2.21472 2.76052 -0.0012 H 2.50434 3.25949 -0.81799 N 2.21483 0.34426 0. H 2.50322 -0.1559 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,7) 1.3951 estimate D2E/DX2 ! ! R3 R(1,9) 1.3948 estimate D2E/DX2 ! ! R4 R(3,4) 1.18 estimate D2E/DX2 ! ! R5 R(3,7) 1.3948 estimate D2E/DX2 ! ! R6 R(3,11) 1.3952 estimate D2E/DX2 ! ! R7 R(5,6) 1.18 estimate D2E/DX2 ! ! R8 R(5,9) 1.3954 estimate D2E/DX2 ! ! R9 R(5,11) 1.3947 estimate D2E/DX2 ! ! R10 R(7,8) 1.0 estimate D2E/DX2 ! ! R11 R(9,10) 1.0 estimate D2E/DX2 ! ! R12 R(11,12) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0088 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.9865 estimate D2E/DX2 ! ! A3 A(7,1,9) 120.0047 estimate D2E/DX2 ! ! A4 A(4,3,7) 119.989 estimate D2E/DX2 ! ! A5 A(4,3,11) 120.0125 estimate D2E/DX2 ! ! A6 A(7,3,11) 119.9985 estimate D2E/DX2 ! ! A7 A(6,5,9) 120.0283 estimate D2E/DX2 ! ! A8 A(6,5,11) 119.9775 estimate D2E/DX2 ! ! A9 A(9,5,11) 119.9942 estimate D2E/DX2 ! ! A10 A(1,7,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,7,8) 106.7632 estimate D2E/DX2 ! ! A12 A(3,7,8) 106.7941 estimate D2E/DX2 ! ! A13 A(1,9,5) 119.994 estimate D2E/DX2 ! ! A14 A(1,9,10) 106.8203 estimate D2E/DX2 ! ! A15 A(5,9,10) 106.7402 estimate D2E/DX2 ! ! A16 A(3,11,5) 120.0086 estimate D2E/DX2 ! ! A17 A(3,11,12) 106.7617 estimate D2E/DX2 ! ! A18 A(5,11,12) 106.7911 estimate D2E/DX2 ! ! D1 D(2,1,7,3) 179.9624 estimate D2E/DX2 ! ! D2 D(2,1,7,8) -58.5478 estimate D2E/DX2 ! ! D3 D(9,1,7,3) -0.0376 estimate D2E/DX2 ! ! D4 D(9,1,7,8) 121.4522 estimate D2E/DX2 ! ! D5 D(2,1,9,5) -179.9869 estimate D2E/DX2 ! ! D6 D(2,1,9,10) -58.5252 estimate D2E/DX2 ! ! D7 D(7,1,9,5) 0.0131 estimate D2E/DX2 ! ! D8 D(7,1,9,10) 121.4748 estimate D2E/DX2 ! ! D9 D(4,3,7,1) -179.9851 estimate D2E/DX2 ! ! D10 D(4,3,7,8) 58.5403 estimate D2E/DX2 ! ! D11 D(11,3,7,1) 0.0149 estimate D2E/DX2 ! ! D12 D(11,3,7,8) -121.4597 estimate D2E/DX2 ! ! D13 D(4,3,11,5) -179.9677 estimate D2E/DX2 ! ! D14 D(4,3,11,12) 58.5418 estimate D2E/DX2 ! ! D15 D(7,3,11,5) 0.0323 estimate D2E/DX2 ! ! D16 D(7,3,11,12) -121.4582 estimate D2E/DX2 ! ! D17 D(6,5,9,1) -179.9659 estimate D2E/DX2 ! ! D18 D(6,5,9,10) 58.533 estimate D2E/DX2 ! ! D19 D(11,5,9,1) 0.0341 estimate D2E/DX2 ! ! D20 D(11,5,9,10) -121.467 estimate D2E/DX2 ! ! D21 D(6,5,11,3) 179.9432 estimate D2E/DX2 ! ! D22 D(6,5,11,12) -58.5808 estimate D2E/DX2 ! ! D23 D(9,5,11,3) -0.0568 estimate D2E/DX2 ! ! D24 D(9,5,11,12) 121.4192 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 5 0 0.819891 2.760444 -0.001678 2 1 0 0.230075 3.782460 -0.002926 3 5 0 0.819672 0.344262 0.000000 4 1 0 0.229448 -0.677518 0.000577 5 5 0 2.912370 1.552013 0.000000 6 1 0 4.092370 1.551372 0.001014 7 7 0 0.122290 1.552238 -0.000682 8 1 0 -0.454877 1.553120 0.815944 9 7 0 2.214716 2.760522 -0.001199 10 1 0 2.504340 3.259489 -0.817992 11 7 0 2.214832 0.344262 0.000000 12 1 0 2.503224 -0.155901 -0.816496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 B 2.416183 3.488386 0.000000 4 H 3.488297 4.459979 1.180000 0.000000 5 B 2.416356 3.488496 2.416205 3.488392 0.000000 6 H 3.488693 4.460391 3.488218 4.459833 1.180000 7 N 1.395138 2.232825 1.394829 2.232330 2.790080 8 H 1.936794 2.471773 1.936898 2.471613 3.464696 9 N 1.394825 2.232299 2.790065 3.970065 1.395427 10 H 1.937210 2.471864 3.464933 4.620088 1.936768 11 N 2.789946 3.969946 1.395160 2.232887 1.394712 12 H 3.464478 4.619501 1.936796 2.471791 1.936760 6 7 8 9 10 6 H 0.000000 7 N 3.970080 0.000000 8 H 4.619693 1.000000 0.000000 9 N 2.233300 2.416236 3.041754 0.000000 10 H 2.471896 3.042509 3.786608 1.000000 0.000000 11 N 2.232098 2.416183 3.042112 2.416260 3.041623 12 H 2.471536 3.041733 3.786288 3.041952 3.415390 11 12 11 N 0.000000 12 H 1.000000 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.701391 -1.205712 0.026508 2 1 0 -1.293471 -2.225667 0.065661 3 5 0 -0.693191 1.210457 0.026290 4 1 0 -1.278582 2.234287 0.064870 5 5 0 1.390764 -0.004575 -0.111097 6 1 0 2.568173 -0.008043 -0.189170 7 7 0 -1.393299 0.004917 0.071793 8 1 0 -2.022562 0.006721 -0.705397 9 7 0 0.690416 -1.210648 -0.065061 10 1 0 1.030999 -1.711294 0.730776 11 7 0 0.698982 1.205597 -0.064823 12 1 0 1.041842 1.704079 0.731395 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5656733 5.5580233 2.8399392 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5520051492 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27461608. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.580932962 A.U. after 13 cycles Convg = 0.4741D-08 -V/T = 2.0055 ********************************************************************** 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 -- -14.30529 -14.30512 -14.30511 -6.74985 -6.74508 Alpha occ. eigenvalues -- -6.74505 -0.91953 -0.85861 -0.85856 -0.53810 Alpha occ. eigenvalues -- -0.53392 -0.53184 -0.46812 -0.44803 -0.44216 Alpha occ. eigenvalues -- -0.40001 -0.35012 -0.33399 -0.31210 -0.28264 Alpha occ. eigenvalues -- -0.26003 Alpha virt. eigenvalues -- -0.00293 0.00063 0.07231 0.08733 0.10835 Alpha virt. eigenvalues -- 0.11715 0.18937 0.20978 0.21431 0.24986 Alpha virt. eigenvalues -- 0.25403 0.25817 0.30304 0.36577 0.36628 Alpha virt. eigenvalues -- 0.42869 0.44527 0.45745 0.48022 0.48311 Alpha virt. eigenvalues -- 0.54235 0.58885 0.60768 0.70008 0.71907 Alpha virt. eigenvalues -- 0.72732 0.72739 0.80973 0.82898 0.83254 Alpha virt. eigenvalues -- 0.83973 0.86194 0.86214 0.89120 0.89643 Alpha virt. eigenvalues -- 0.90519 0.93874 0.95907 0.97566 1.02760 Alpha virt. eigenvalues -- 1.04489 1.09693 1.11284 1.21183 1.21352 Alpha virt. eigenvalues -- 1.24547 1.29696 1.32999 1.39744 1.62271 Alpha virt. eigenvalues -- 1.63960 1.65099 1.65361 1.67214 1.69704 Alpha virt. eigenvalues -- 1.70817 1.79818 1.80281 1.84819 1.84890 Alpha virt. eigenvalues -- 1.98547 1.98831 2.08235 2.08605 2.10839 Alpha virt. eigenvalues -- 2.16658 2.20685 2.23946 2.27135 2.37837 Alpha virt. eigenvalues -- 2.38877 2.43103 2.44484 2.51735 2.55337 Alpha virt. eigenvalues -- 2.64917 2.66858 2.67970 2.68464 2.71293 Alpha virt. eigenvalues -- 2.74315 2.79028 2.81157 2.83701 2.90323 Alpha virt. eigenvalues -- 2.93402 3.03861 3.24025 3.24308 3.37720 Alpha virt. eigenvalues -- 3.39315 3.40801 3.49488 3.58734 3.59368 Alpha virt. eigenvalues -- 3.81282 4.21267 4.22734 4.24119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.567809 0.391879 -0.018923 0.003299 -0.016914 0.003641 2 H 0.391879 0.795738 0.003294 -0.000125 0.003244 -0.000125 3 B -0.018923 0.003294 3.567965 0.391878 -0.016942 0.003655 4 H 0.003299 -0.000125 0.391878 0.795696 0.003239 -0.000125 5 B -0.016914 0.003244 -0.016942 0.003239 3.562335 0.393496 6 H 0.003641 -0.000125 0.003655 -0.000125 0.393496 0.786140 7 N 0.460698 -0.049017 0.460858 -0.049044 -0.033530 -0.000299 8 H -0.030332 -0.003295 -0.030305 -0.003299 0.002243 0.000054 9 N 0.462821 -0.049223 -0.034688 -0.000430 0.459274 -0.046694 10 H -0.029530 -0.002400 0.001477 0.000040 -0.028733 -0.004875 11 N -0.034681 -0.000430 0.462635 -0.049184 0.459683 -0.046759 12 H 0.001479 0.000041 -0.029567 -0.002397 -0.028703 -0.004888 7 8 9 10 11 12 1 B 0.460698 -0.030332 0.462821 -0.029530 -0.034681 0.001479 2 H -0.049017 -0.003295 -0.049223 -0.002400 -0.000430 0.000041 3 B 0.460858 -0.030305 -0.034688 0.001477 0.462635 -0.029567 4 H -0.049044 -0.003299 -0.000430 0.000040 -0.049184 -0.002397 5 B -0.033530 0.002243 0.459274 -0.028733 0.459683 -0.028703 6 H -0.000299 0.000054 -0.046694 -0.004875 -0.046759 -0.004888 7 N 6.335411 0.346252 -0.039942 0.003895 -0.039975 0.003895 8 H 0.346252 0.466638 0.003460 -0.000177 0.003465 -0.000177 9 N -0.039942 0.003460 6.337892 0.350047 -0.046343 0.002248 10 H 0.003895 -0.000177 0.350047 0.461407 0.002243 -0.000338 11 N -0.039975 0.003465 -0.046343 0.002243 6.337418 0.350049 12 H 0.003895 -0.000177 0.002248 -0.000338 0.350049 0.461405 Mulliken atomic charges: 1 1 B 0.238755 2 H -0.089579 3 B 0.238661 4 H -0.089549 5 B 0.241308 6 H -0.083220 7 N -0.399202 8 H 0.245473 9 N -0.398421 10 H 0.246943 11 N -0.398121 12 H 0.246952 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.149176 3 B 0.149112 5 B 0.158088 7 N -0.153728 9 N -0.151478 11 N -0.151169 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 451.3061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1786 Y= 0.0002 Z= 0.9373 Tot= 0.9542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8688 YY= -38.8397 ZZ= -32.6852 XY= -0.0048 XZ= 5.2782 YZ= -0.0163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4042 YY= -2.3751 ZZ= 3.7794 XY= -0.0048 XZ= 5.2782 YZ= -0.0163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6917 YYY= -0.0608 ZZZ= 1.2818 XYY= 6.2733 XXY= 0.0557 XXZ= -2.8836 XZZ= 0.4109 YZZ= 0.0024 YYZ= 8.2851 XYZ= 0.0349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.0528 YYYY= -323.4190 ZZZZ= -38.1142 XXXY= -0.0146 XXXZ= 18.3135 YYYX= -0.0243 YYYZ= -0.0957 ZZZX= 6.8370 ZZZY= -0.0175 XXYY= -106.6579 XXZZ= -52.6484 YYZZ= -53.0393 XXYZ= 0.0091 YYXZ= 10.3671 ZZXY= -0.0004 N-N= 2.035520051492D+02 E-N=-9.714676624210D+02 KE= 2.412583531012D+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 5 -0.014250745 0.025788096 0.000478974 2 1 -0.005292973 0.009041376 -0.001172561 3 5 -0.014040249 -0.025863998 0.000574380 4 1 -0.005237777 -0.009071622 -0.001151733 5 5 0.028753649 0.000359475 0.006135286 6 1 0.010115834 0.000062650 -0.008202779 7 7 -0.016429421 0.000235296 0.035834480 8 1 -0.040968386 -0.000023335 -0.004083263 9 7 0.007042490 0.017577549 -0.018849814 10 1 0.021891992 0.033478239 0.004640031 11 7 0.006450358 -0.018128131 -0.018867607 12 1 0.021965229 -0.033455594 0.004664606 ------------------------------------------------------------------- Cartesian Forces: Max 0.040968386 RMS 0.017420826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049631457 RMS 0.019165457 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02285 0.02286 0.02287 0.02287 0.02288 Eigenvalues --- 0.02289 0.04180 0.04187 0.04508 0.11522 Eigenvalues --- 0.12354 0.12355 0.16000 0.16000 0.16000 Eigenvalues --- 0.22680 0.22683 0.22686 0.26185 0.26185 Eigenvalues --- 0.26185 0.42690 0.42707 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 0.47688 0.47688 0.47688 RFO step: Lambda=-6.55357643D-02 EMin= 2.28471444D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.09278276 RMS(Int)= 0.00471850 Iteration 2 RMS(Cart)= 0.00397952 RMS(Int)= 0.00125401 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00125398 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.01048 0.00000 0.03010 0.03010 2.25998 R2 2.63643 0.04944 0.00000 0.08773 0.08776 2.72419 R3 2.63584 0.04821 0.00000 0.08548 0.08548 2.72132 R4 2.22988 0.01047 0.00000 0.03009 0.03009 2.25997 R5 2.63584 0.04963 0.00000 0.08799 0.08803 2.72387 R6 2.63647 0.04801 0.00000 0.08523 0.08523 2.72170 R7 2.22988 0.01011 0.00000 0.02904 0.02904 2.25892 R8 2.63697 0.04893 0.00000 0.08694 0.08691 2.72388 R9 2.63562 0.04945 0.00000 0.08768 0.08764 2.72327 R10 1.88973 0.02030 0.00000 0.03521 0.03521 1.92493 R11 1.88973 0.01925 0.00000 0.03338 0.03338 1.92311 R12 1.88973 0.01926 0.00000 0.03339 0.03339 1.92312 A1 2.09455 -0.00312 0.00000 -0.00672 -0.00725 2.08730 A2 2.09416 -0.00298 0.00000 -0.00612 -0.00665 2.08751 A3 2.09448 0.00610 0.00000 0.01284 0.01390 2.10838 A4 2.09420 -0.00305 0.00000 -0.00646 -0.00699 2.08722 A5 2.09461 -0.00305 0.00000 -0.00646 -0.00699 2.08763 A6 2.09437 0.00610 0.00000 0.01291 0.01397 2.10834 A7 2.09489 -0.00413 0.00000 -0.01012 -0.01076 2.08413 A8 2.09400 -0.00397 0.00000 -0.00946 -0.01010 2.08390 A9 2.09429 0.00810 0.00000 0.01959 0.02037 2.11466 A10 2.09440 -0.00559 0.00000 -0.01089 -0.01215 2.08224 A11 1.86337 0.01008 0.00000 0.07624 0.07241 1.93578 A12 1.86391 0.01004 0.00000 0.07608 0.07225 1.93616 A13 2.09429 -0.00732 0.00000 -0.01714 -0.01801 2.07628 A14 1.86437 0.01311 0.00000 0.08646 0.08384 1.94821 A15 1.86297 0.00732 0.00000 0.06187 0.05835 1.92131 A16 2.09455 -0.00740 0.00000 -0.01733 -0.01819 2.07636 A17 1.86334 0.01320 0.00000 0.08677 0.08417 1.94752 A18 1.86386 0.00729 0.00000 0.06165 0.05814 1.92200 D1 3.14094 -0.00254 0.00000 -0.01399 -0.01417 3.12677 D2 -1.02185 0.01579 0.00000 0.14701 0.14786 -0.87399 D3 -0.00066 -0.00285 0.00000 -0.01461 -0.01501 -0.01567 D4 2.11974 0.01548 0.00000 0.14639 0.14702 2.26676 D5 -3.14136 -0.00026 0.00000 0.00542 0.00512 -3.13624 D6 -1.02146 0.01578 0.00000 0.15157 0.15256 -0.86890 D7 0.00023 0.00005 0.00000 0.00605 0.00597 0.00620 D8 2.12013 0.01609 0.00000 0.15219 0.15341 2.27354 D9 -3.14133 0.00254 0.00000 0.01405 0.01423 -3.12711 D10 1.02172 -0.01580 0.00000 -0.14705 -0.14790 0.87382 D11 0.00026 0.00285 0.00000 0.01460 0.01500 0.01526 D12 -2.11987 -0.01550 0.00000 -0.14650 -0.14713 -2.26700 D13 -3.14103 0.00025 0.00000 -0.00549 -0.00518 3.13698 D14 1.02175 -0.01576 0.00000 -0.15150 -0.15248 0.86926 D15 0.00056 -0.00005 0.00000 -0.00603 -0.00595 -0.00539 D16 -2.11984 -0.01606 0.00000 -0.15204 -0.15326 -2.27310 D17 -3.14100 0.00550 0.00000 0.03706 0.03737 -3.10362 D18 1.02159 -0.01339 0.00000 -0.12115 -0.12148 0.90012 D19 0.00060 0.00276 0.00000 0.00255 0.00332 0.00392 D20 -2.12000 -0.01613 0.00000 -0.15566 -0.15553 -2.27553 D21 3.14060 -0.00549 0.00000 -0.03705 -0.03737 3.10323 D22 -1.02243 0.01343 0.00000 0.12135 0.12166 -0.90076 D23 -0.00099 -0.00276 0.00000 -0.00255 -0.00332 -0.00432 D24 2.11916 0.01616 0.00000 0.15584 0.15571 2.27488 Item Value Threshold Converged? Maximum Force 0.049631 0.000450 NO RMS Force 0.019165 0.000300 NO Maximum Displacement 0.300796 0.001800 NO RMS Displacement 0.091090 0.001200 NO Predicted change in Energy=-4.419607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.800813 2.796336 0.009190 2 1 0 0.201904 3.831442 0.019798 3 5 0 0.800479 0.308402 0.010912 4 1 0 0.201293 -0.726518 0.023302 5 5 0 2.947724 1.551986 -0.054722 6 1 0 4.143089 1.551705 -0.052430 7 7 0 0.073050 1.552392 0.042545 8 1 0 -0.614051 1.553190 0.794543 9 7 0 2.240128 2.807624 -0.035695 10 1 0 2.587554 3.415752 -0.774015 11 7 0 2.239981 0.296824 -0.034471 12 1 0 2.586387 -0.312372 -0.772396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195930 0.000000 3 B 2.487935 3.573539 0.000000 4 H 3.573531 4.557961 1.195925 0.000000 5 B 2.482282 3.569454 2.482231 3.569391 0.000000 6 H 3.567032 4.553609 3.566912 4.553438 1.195368 7 N 1.441578 2.282803 1.441410 2.282596 2.876319 8 H 2.040596 2.540954 2.040702 2.540996 3.661624 9 N 1.440059 2.281587 2.884592 4.080500 1.441416 10 H 2.046834 2.548384 3.669519 4.846478 2.029957 11 N 2.884558 4.080470 1.440264 2.281845 1.441090 12 H 3.669226 4.846084 2.046558 2.548201 2.030136 6 7 8 9 10 6 H 0.000000 7 N 4.071147 0.000000 8 H 4.831951 1.018631 0.000000 9 N 2.280104 2.505584 3.226334 0.000000 10 H 2.532794 3.234441 4.022410 1.017665 0.000000 11 N 2.279664 2.505588 3.226642 2.510800 3.224196 12 H 2.533073 3.233935 4.022241 3.224438 3.728124 11 12 11 N 0.000000 12 H 1.017669 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 5 0 -0.713713 -1.245842 0.027817 2 1 0 -1.308623 -2.282426 0.070515 3 5 0 -0.720267 1.242084 0.027564 4 1 0 -1.320661 2.275519 0.069705 5 5 0 1.427206 0.003807 -0.100883 6 1 0 2.617518 0.007053 -0.210663 7 7 0 -1.444557 -0.003695 0.060760 8 1 0 -2.196497 -0.005930 -0.626400 9 7 0 0.723830 -1.253575 -0.056923 10 1 0 1.137727 -1.861101 0.646812 11 7 0 0.717452 1.257217 -0.056682 12 1 0 1.127329 1.867008 0.647452 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2151263 5.1999662 2.6447813 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0366146134 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27461608. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.623677692 A.U. after 11 cycles Convg = 0.9515D-08 -V/T = 2.0092 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 5 -0.002771836 0.005502203 -0.000022630 2 1 -0.000735914 0.001068783 -0.000700970 3 5 -0.002696303 -0.005516277 -0.000004462 4 1 -0.000716722 -0.001081789 -0.000699632 5 5 0.005704689 0.000106790 0.003009624 6 1 0.001492702 0.000018607 -0.007966687 7 7 0.018120363 0.000104303 0.037866540 8 1 -0.017903945 -0.000027137 -0.017800665 9 7 -0.010034058 -0.013222873 -0.025207180 10 1 0.009888922 0.015152035 0.018365621 11 7 -0.010297311 0.013007789 -0.025223733 12 1 0.009949414 -0.015112433 0.018384176 ------------------------------------------------------------------- Cartesian Forces: Max 0.037866540 RMS 0.012626463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012179898 RMS 0.005910317 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.27D-02 DEPred=-4.42D-02 R= 9.67D-01 SS= 1.41D+00 RLast= 5.89D-01 DXNew= 5.0454D-01 1.7674D+00 Trust test= 9.67D-01 RLast= 5.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02191 0.02287 0.02287 0.02288 0.02288 Eigenvalues --- 0.02296 0.03607 0.03737 0.03968 0.12072 Eigenvalues --- 0.12822 0.12864 0.15993 0.16000 0.16000 Eigenvalues --- 0.22467 0.22471 0.22809 0.26184 0.26185 Eigenvalues --- 0.26305 0.42712 0.42757 0.46423 0.46456 Eigenvalues --- 0.46461 0.47103 0.47688 0.47688 0.52912 RFO step: Lambda=-3.30404827D-02 EMin= 2.19094759D-02 Quartic linear search produced a step of 0.79947. Iteration 1 RMS(Cart)= 0.08396017 RMS(Int)= 0.03877988 Iteration 2 RMS(Cart)= 0.02968557 RMS(Int)= 0.00656784 Iteration 3 RMS(Cart)= 0.00122783 RMS(Int)= 0.00644211 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00644210 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00644210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25998 0.00129 0.02407 -0.01597 0.00810 2.26808 R2 2.72419 0.00430 0.07016 -0.05288 0.01745 2.74163 R3 2.72132 0.00367 0.06834 -0.05300 0.01534 2.73666 R4 2.25997 0.00129 0.02406 -0.01596 0.00810 2.26807 R5 2.72387 0.00436 0.07037 -0.05291 0.01763 2.74150 R6 2.72170 0.00359 0.06814 -0.05305 0.01509 2.73679 R7 2.25892 0.00148 0.02322 -0.01416 0.00906 2.26798 R8 2.72388 0.00501 0.06948 -0.04969 0.01962 2.74351 R9 2.72327 0.00518 0.07007 -0.04975 0.02015 2.74342 R10 1.92493 -0.00107 0.02815 -0.02983 -0.00169 1.92325 R11 1.92311 -0.00090 0.02669 -0.02793 -0.00124 1.92187 R12 1.92312 -0.00090 0.02669 -0.02795 -0.00125 1.92186 A1 2.08730 0.00026 -0.00580 0.01346 0.00445 2.09175 A2 2.08751 0.00046 -0.00532 0.01455 0.00602 2.09353 A3 2.10838 -0.00072 0.01111 -0.02800 -0.01048 2.09790 A4 2.08722 0.00029 -0.00558 0.01346 0.00467 2.09189 A5 2.08763 0.00043 -0.00559 0.01456 0.00577 2.09340 A6 2.10834 -0.00072 0.01117 -0.02802 -0.01044 2.09790 A7 2.08413 -0.00007 -0.00860 0.01318 0.00080 2.08493 A8 2.08390 -0.00002 -0.00808 0.01311 0.00125 2.08515 A9 2.11466 0.00003 0.01628 -0.02750 -0.00595 2.10872 A10 2.08224 0.00128 -0.00972 0.02968 0.01295 2.09519 A11 1.93578 0.00437 0.05789 0.04546 0.08457 2.02036 A12 1.93616 0.00435 0.05776 0.04537 0.08435 2.02051 A13 2.07628 0.00006 -0.01440 0.02705 0.00667 2.08296 A14 1.94821 0.00585 0.06703 0.04280 0.09424 2.04245 A15 1.92131 0.00376 0.04665 0.04939 0.07820 1.99951 A16 2.07636 0.00005 -0.01454 0.02712 0.00661 2.08296 A17 1.94752 0.00589 0.06729 0.04289 0.09464 2.04215 A18 1.92200 0.00373 0.04648 0.04917 0.07781 1.99981 D1 3.12677 -0.00098 -0.01133 0.00904 -0.00281 3.12396 D2 -0.87399 0.01155 0.11821 0.15575 0.27677 -0.59722 D3 -0.01567 -0.00122 -0.01200 0.01169 -0.00162 -0.01729 D4 2.26676 0.01131 0.11753 0.15840 0.27796 2.54471 D5 -3.13624 0.00005 0.00409 0.01972 0.02258 -3.11367 D6 -0.86890 0.01193 0.12197 0.16563 0.29110 -0.57779 D7 0.00620 0.00030 0.00477 0.01707 0.02139 0.02758 D8 2.27354 0.01218 0.12264 0.16298 0.28991 2.56346 D9 -3.12711 0.00098 0.01137 -0.00893 0.00296 -3.12415 D10 0.87382 -0.01156 -0.11824 -0.15570 -0.27674 0.59708 D11 0.01526 0.00123 0.01199 -0.01160 0.00169 0.01695 D12 -2.26700 -0.01132 -0.11762 -0.15837 -0.27800 -2.54500 D13 3.13698 -0.00006 -0.00414 -0.01991 -0.02280 3.11418 D14 0.86926 -0.01192 -0.12191 -0.16563 -0.29107 0.57820 D15 -0.00539 -0.00031 -0.00476 -0.01723 -0.02153 -0.02692 D16 -2.27310 -0.01216 -0.12252 -0.16296 -0.28980 -2.56290 D17 -3.10362 0.00244 0.02988 -0.00596 0.02506 -3.07857 D18 0.90012 -0.01026 -0.09712 -0.14707 -0.24553 0.65459 D19 0.00392 0.00063 0.00265 -0.04736 -0.04195 -0.03804 D20 -2.27553 -0.01206 -0.12434 -0.18847 -0.31254 -2.58807 D21 3.10323 -0.00243 -0.02988 0.00604 -0.02501 3.07822 D22 -0.90076 0.01028 0.09727 0.14719 0.24575 -0.65502 D23 -0.00432 -0.00063 -0.00266 0.04743 0.04202 0.03771 D24 2.27488 0.01209 0.12449 0.18858 0.31277 2.58765 Item Value Threshold Converged? Maximum Force 0.012180 0.000450 NO RMS Force 0.005910 0.000300 NO Maximum Displacement 0.292163 0.001800 NO RMS Displacement 0.110469 0.001200 NO Predicted change in Energy=-2.813512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.797440 2.809094 0.025813 2 1 0 0.195374 3.846724 0.062687 3 5 0 0.797002 0.295701 0.027540 4 1 0 0.194762 -0.741767 0.066018 5 5 0 2.953484 1.551912 -0.165477 6 1 0 4.153329 1.551832 -0.193078 7 7 0 0.075449 1.552530 0.093810 8 1 0 -0.759563 1.553146 0.675657 9 7 0 2.241226 2.814535 -0.086752 10 1 0 2.660058 3.570358 -0.623050 11 7 0 2.240823 0.289652 -0.085440 12 1 0 2.658968 -0.466954 -0.621167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.200217 0.000000 3 B 2.513394 3.601799 0.000000 4 H 3.601868 4.588492 1.200213 0.000000 5 B 2.503123 3.595191 2.503146 3.595149 0.000000 6 H 3.590350 4.582287 3.590470 4.582355 1.200163 7 N 1.450810 2.297537 1.450741 2.297565 2.889691 8 H 2.103322 2.558932 2.103359 2.559106 3.807128 9 N 1.448177 2.296358 2.905748 4.105927 1.451801 10 H 2.114211 2.573185 3.823300 5.014670 2.090357 11 N 2.905739 4.105918 1.448248 2.296330 1.451754 12 H 3.823135 5.014457 2.114091 2.572947 2.090506 6 7 8 9 10 6 H 0.000000 7 N 4.087959 0.000000 8 H 4.989109 1.017738 0.000000 9 N 2.293875 2.513136 3.343217 0.000000 10 H 2.547387 3.356445 4.177270 1.017007 0.000000 11 N 2.293984 2.513133 3.343352 2.524883 3.350792 12 H 2.547915 3.356200 4.177189 3.350863 4.037312 11 12 11 N 0.000000 12 H 1.017006 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 5 0 1.254595 -0.727039 0.021430 2 1 0 2.290351 -1.332307 0.058577 3 5 0 -1.258789 -0.719797 0.021202 4 1 0 -2.298122 -1.318919 0.057958 5 5 0 0.004166 1.440063 -0.054205 6 1 0 0.007766 2.634132 -0.174945 7 7 0 -0.004227 -1.447953 0.043803 8 1 0 -0.006707 -2.348407 -0.430505 9 7 0 1.264539 0.719575 -0.045114 10 1 0 2.022144 1.199036 0.434944 11 7 0 -1.260333 0.726940 -0.044928 12 1 0 -2.015152 1.210397 0.435508 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1510356 5.1080514 2.5832306 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.4177628190 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.656499924 A.U. after 13 cycles Convg = 0.8021D-08 -V/T = 2.0103 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 5 -0.001210675 0.001861321 -0.000191170 2 1 0.000655049 -0.001253728 -0.000124503 3 5 -0.001171687 -0.001869795 -0.000202877 4 1 0.000646377 0.001256426 -0.000126640 5 5 0.001839330 0.000016175 0.007439488 6 1 -0.001426338 -0.000012044 -0.008164164 7 7 0.024956207 0.000036055 0.024074602 8 1 -0.004789405 -0.000014783 -0.015340558 9 7 -0.012123176 -0.021301532 -0.019881716 10 1 0.002377519 0.004086635 0.016202116 11 7 -0.012160898 0.021258822 -0.019895790 12 1 0.002407698 -0.004063552 0.016211212 ------------------------------------------------------------------- Cartesian Forces: Max 0.024956207 RMS 0.010754387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009770865 RMS 0.005109543 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.28D-02 DEPred=-2.81D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 8.4853D-01 3.0226D+00 Trust test= 1.17D+00 RLast= 1.01D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01418 0.02287 0.02287 0.02288 0.02289 Eigenvalues --- 0.02361 0.02683 0.02974 0.03065 0.13589 Eigenvalues --- 0.14149 0.14174 0.15938 0.16000 0.16000 Eigenvalues --- 0.22197 0.22206 0.23165 0.26184 0.26185 Eigenvalues --- 0.26341 0.42519 0.42590 0.46442 0.46461 Eigenvalues --- 0.46470 0.47440 0.47688 0.47688 0.57826 RFO step: Lambda=-1.50932337D-02 EMin= 1.41757850D-02 Quartic linear search produced a step of 1.34203. Iteration 1 RMS(Cart)= 0.07882116 RMS(Int)= 0.11801108 Iteration 2 RMS(Cart)= 0.07002184 RMS(Int)= 0.02826016 Iteration 3 RMS(Cart)= 0.01591870 RMS(Int)= 0.01972088 Iteration 4 RMS(Cart)= 0.00039845 RMS(Int)= 0.01971395 Iteration 5 RMS(Cart)= 0.00000436 RMS(Int)= 0.01971395 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01971395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26808 -0.00142 0.01087 -0.01283 -0.00196 2.26612 R2 2.74163 -0.00977 0.02341 -0.04616 -0.02253 2.71911 R3 2.73666 -0.00922 0.02059 -0.04211 -0.02152 2.71514 R4 2.26807 -0.00141 0.01088 -0.01282 -0.00195 2.26613 R5 2.74150 -0.00975 0.02366 -0.04614 -0.02227 2.71924 R6 2.73679 -0.00923 0.02025 -0.04201 -0.02177 2.71502 R7 2.26798 -0.00124 0.01216 -0.01262 -0.00046 2.26752 R8 2.74351 -0.00935 0.02634 -0.04690 -0.02077 2.72273 R9 2.74342 -0.00934 0.02704 -0.04717 -0.02034 2.72307 R10 1.92325 -0.00484 -0.00226 -0.01379 -0.01605 1.90720 R11 1.92187 -0.00453 -0.00167 -0.01314 -0.01481 1.90705 R12 1.92186 -0.00453 -0.00168 -0.01313 -0.01481 1.90705 A1 2.09175 0.00223 0.00598 0.01964 0.01497 2.10672 A2 2.09353 0.00235 0.00808 0.01972 0.01715 2.11068 A3 2.09790 -0.00458 -0.01406 -0.03936 -0.03213 2.06577 A4 2.09189 0.00221 0.00627 0.01930 0.01494 2.10684 A5 2.09340 0.00236 0.00774 0.01998 0.01707 2.11047 A6 2.09790 -0.00457 -0.01401 -0.03928 -0.03203 2.06586 A7 2.08493 0.00267 0.00107 0.02799 0.01776 2.10268 A8 2.08515 0.00265 0.00168 0.02747 0.01784 2.10300 A9 2.10872 -0.00528 -0.00798 -0.04937 -0.03733 2.07138 A10 2.09519 0.00453 0.01738 0.03603 0.03124 2.12643 A11 2.02036 -0.00028 0.11350 -0.00634 0.05240 2.07276 A12 2.02051 -0.00029 0.11320 -0.00624 0.05219 2.07270 A13 2.08296 0.00495 0.00896 0.04598 0.03307 2.11602 A14 2.04245 -0.00115 0.12647 -0.02680 0.04629 2.08874 A15 1.99951 0.00059 0.10494 0.01360 0.06487 2.06438 A16 2.08296 0.00494 0.00886 0.04590 0.03293 2.11589 A17 2.04215 -0.00113 0.12701 -0.02691 0.04680 2.08895 A18 1.99981 0.00058 0.10443 0.01368 0.06446 2.06427 D1 3.12396 0.00014 -0.00377 0.02308 0.01922 -3.14000 D2 -0.59722 0.00703 0.37143 0.06213 0.43584 -0.16138 D3 -0.01729 -0.00004 -0.00217 0.02744 0.02444 0.00715 D4 2.54471 0.00684 0.37303 0.06649 0.44107 2.98578 D5 -3.11367 -0.00018 0.03030 -0.00124 0.02877 -3.08490 D6 -0.57779 0.00751 0.39067 0.05905 0.45213 -0.12566 D7 0.02758 0.00001 0.02870 -0.00561 0.02353 0.05112 D8 2.56346 0.00770 0.38907 0.05469 0.44690 3.01035 D9 -3.12415 -0.00014 0.00397 -0.02298 -0.01897 3.14006 D10 0.59708 -0.00703 -0.37139 -0.06200 -0.43565 0.16143 D11 0.01695 0.00005 0.00227 -0.02731 -0.02423 -0.00728 D12 -2.54500 -0.00684 -0.37308 -0.06633 -0.44091 -2.98591 D13 3.11418 0.00018 -0.03059 0.00103 -0.02921 3.08497 D14 0.57820 -0.00751 -0.39062 -0.05908 -0.45222 0.12598 D15 -0.02692 -0.00001 -0.02890 0.00537 -0.02393 -0.05086 D16 -2.56290 -0.00770 -0.38892 -0.05474 -0.44695 -3.00985 D17 -3.07857 -0.00054 0.03363 -0.08699 -0.05199 -3.13056 D18 0.65459 -0.00744 -0.32951 -0.13212 -0.46367 0.19092 D19 -0.03804 0.00014 -0.05630 -0.01544 -0.06904 -0.10708 D20 -2.58807 -0.00676 -0.41944 -0.06057 -0.48071 -3.06878 D21 3.07822 0.00055 -0.03356 0.08713 0.05218 3.13040 D22 -0.65502 0.00745 0.32980 0.13204 0.46374 -0.19128 D23 0.03771 -0.00013 0.05640 0.01555 0.06923 0.10694 D24 2.58765 0.00676 0.41975 0.06046 0.48079 3.06844 Item Value Threshold Converged? Maximum Force 0.009771 0.000450 NO RMS Force 0.005110 0.000300 NO Maximum Displacement 0.546594 0.001800 NO RMS Displacement 0.160954 0.001200 NO Predicted change in Energy=-2.322597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.802473 2.809943 0.050806 2 1 0 0.204940 3.846407 0.132815 3 5 0 0.802042 0.294927 0.052474 4 1 0 0.204232 -0.741278 0.135782 5 5 0 2.939601 1.551828 -0.319774 6 1 0 4.129263 1.551721 -0.476326 7 7 0 0.109190 1.552656 0.145612 8 1 0 -0.861450 1.552992 0.422079 9 7 0 2.224877 2.791453 -0.151173 10 1 0 2.714805 3.654539 -0.334137 11 7 0 2.224369 0.312489 -0.149674 12 1 0 2.714009 -0.550912 -0.331922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.199178 0.000000 3 B 2.515017 3.602221 0.000000 4 H 3.602261 4.587686 1.199182 0.000000 5 B 2.507488 3.598375 2.507494 3.598348 0.000000 6 H 3.595625 4.586605 3.595770 4.586763 1.199919 7 N 1.438889 2.295784 1.438959 2.295923 2.868415 8 H 2.118115 2.545705 2.118146 2.545843 3.872768 9 N 1.436791 2.296459 2.880724 4.079894 1.440808 10 H 2.125685 2.560133 3.885244 5.083995 2.114742 11 N 2.880843 4.080008 1.436727 2.296272 1.440989 12 H 3.885331 5.084075 2.125751 2.560072 2.114841 6 7 8 9 10 6 H 0.000000 7 N 4.067898 0.000000 8 H 5.070931 1.009245 0.000000 9 N 2.295505 2.469581 3.374584 0.000000 10 H 2.538257 3.381908 4.216392 1.009169 0.000000 11 N 2.295870 2.469653 3.374615 2.478964 3.382875 12 H 2.538674 3.382028 4.216495 3.382798 4.205451 11 12 11 N 0.000000 12 H 1.009170 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 5 0 1.258638 -0.722351 0.002860 2 1 0 2.295868 -1.323983 0.017687 3 5 0 -1.256377 -0.726211 0.002741 4 1 0 -2.291813 -1.330935 0.017531 5 5 0 -0.002195 1.444981 0.024666 6 1 0 -0.003832 2.644317 -0.012687 7 7 0 0.002243 -1.423430 0.021828 8 1 0 0.003773 -2.425949 -0.094486 9 7 0 1.238322 0.713983 -0.027184 10 1 0 2.100820 1.228091 0.073875 11 7 0 -1.240639 0.710120 -0.027145 12 1 0 -2.104626 1.221654 0.074254 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2252152 5.1877951 2.6046711 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.6592298516 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.682058476 A.U. after 12 cycles Convg = 0.7692D-08 -V/T = 2.0101 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 5 -0.001929935 0.002089591 0.000431153 2 1 0.000901894 -0.001307709 0.000469948 3 5 -0.001957289 -0.002098828 0.000415189 4 1 0.000885463 0.001318060 0.000473995 5 5 0.003678032 -0.000054049 0.011569211 6 1 -0.002337260 -0.000021195 -0.004110920 7 7 0.013810213 -0.000033592 0.004499907 8 1 -0.001100024 -0.000001477 -0.004045417 9 7 -0.005776116 -0.013724931 -0.008025042 10 1 -0.000243511 0.000745378 0.003185271 11 7 -0.005675925 0.013837782 -0.008061728 12 1 -0.000255543 -0.000749029 0.003198434 ------------------------------------------------------------------- Cartesian Forces: Max 0.013837782 RMS 0.005314841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007429108 RMS 0.002832086 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.56D-02 DEPred=-2.32D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 1.59D+00 DXNew= 1.4270D+00 4.7614D+00 Trust test= 1.10D+00 RLast= 1.59D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01266 0.02287 0.02288 0.02289 0.02290 Eigenvalues --- 0.02343 0.02346 0.02363 0.02464 0.15712 Eigenvalues --- 0.15821 0.15840 0.15917 0.16000 0.16000 Eigenvalues --- 0.21976 0.22001 0.22932 0.26185 0.26185 Eigenvalues --- 0.26340 0.42306 0.42358 0.46427 0.46462 Eigenvalues --- 0.46475 0.47490 0.47688 0.47688 0.57583 RFO step: Lambda=-2.22495638D-03 EMin= 1.26632940D-02 Quartic linear search produced a step of 0.27918. Iteration 1 RMS(Cart)= 0.04079934 RMS(Int)= 0.00575886 Iteration 2 RMS(Cart)= 0.00258373 RMS(Int)= 0.00506553 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00506552 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00506552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26612 -0.00155 -0.00055 -0.00516 -0.00571 2.26041 R2 2.71911 -0.00635 -0.00629 -0.00955 -0.01597 2.70314 R3 2.71514 -0.00505 -0.00601 -0.00645 -0.01245 2.70269 R4 2.26613 -0.00155 -0.00054 -0.00516 -0.00570 2.26042 R5 2.71924 -0.00638 -0.00622 -0.00965 -0.01600 2.70324 R6 2.71502 -0.00502 -0.00608 -0.00639 -0.01246 2.70256 R7 2.26752 -0.00178 -0.00013 -0.00654 -0.00667 2.26085 R8 2.72273 -0.00733 -0.00580 -0.01274 -0.01841 2.70432 R9 2.72307 -0.00743 -0.00568 -0.01297 -0.01852 2.70455 R10 1.90720 -0.00005 -0.00448 0.00357 -0.00091 1.90629 R11 1.90705 -0.00006 -0.00414 0.00332 -0.00082 1.90624 R12 1.90705 -0.00006 -0.00413 0.00331 -0.00082 1.90623 A1 2.10672 0.00184 0.00418 0.00739 0.00893 2.11565 A2 2.11068 0.00170 0.00479 0.00607 0.00823 2.11890 A3 2.06577 -0.00354 -0.00897 -0.01347 -0.01719 2.04858 A4 2.10684 0.00182 0.00417 0.00729 0.00882 2.11566 A5 2.11047 0.00173 0.00477 0.00626 0.00840 2.11887 A6 2.06586 -0.00355 -0.00894 -0.01356 -0.01725 2.04861 A7 2.10268 0.00228 0.00496 0.01427 0.01377 2.11645 A8 2.10300 0.00224 0.00498 0.01400 0.01352 2.11652 A9 2.07138 -0.00421 -0.01042 -0.01382 -0.02128 2.05011 A10 2.12643 0.00290 0.00872 0.01212 0.01482 2.14125 A11 2.07276 -0.00131 0.01463 -0.00267 -0.00175 2.07101 A12 2.07270 -0.00130 0.01457 -0.00264 -0.00178 2.07093 A13 2.11602 0.00428 0.00923 0.01888 0.02273 2.13875 A14 2.08874 -0.00298 0.01292 -0.01236 -0.01315 2.07559 A15 2.06438 -0.00096 0.01811 -0.00027 0.00420 2.06858 A16 2.11589 0.00430 0.00919 0.01900 0.02282 2.13871 A17 2.08895 -0.00301 0.01306 -0.01257 -0.01320 2.07575 A18 2.06427 -0.00095 0.01800 -0.00017 0.00419 2.06847 D1 -3.14000 -0.00010 0.00537 -0.01628 -0.01177 3.13141 D2 -0.16138 0.00181 0.12168 0.03227 0.15377 -0.00761 D3 0.00715 -0.00012 0.00682 -0.01361 -0.00728 -0.00013 D4 2.98578 0.00179 0.12314 0.03494 0.15825 -3.13915 D5 -3.08490 -0.00075 0.00803 -0.03963 -0.03168 -3.11657 D6 -0.12566 0.00131 0.12623 0.00045 0.12570 0.00004 D7 0.05112 -0.00073 0.00657 -0.04230 -0.03617 0.01495 D8 3.01035 0.00133 0.12476 -0.00222 0.12121 3.13156 D9 3.14006 0.00010 -0.00530 0.01610 0.01164 -3.13148 D10 0.16143 -0.00182 -0.12162 -0.03246 -0.15389 0.00754 D11 -0.00728 0.00013 -0.00676 0.01373 0.00746 0.00018 D12 -2.98591 -0.00179 -0.12309 -0.03482 -0.15808 3.13920 D13 3.08497 0.00075 -0.00815 0.03968 0.03162 3.11659 D14 0.12598 -0.00132 -0.12625 -0.00045 -0.12575 0.00022 D15 -0.05086 0.00072 -0.00668 0.04204 0.03581 -0.01505 D16 -3.00985 -0.00134 -0.12478 0.00191 -0.12156 -3.13142 D17 -3.13056 -0.00117 -0.01452 -0.04212 -0.05572 3.09690 D18 0.19092 -0.00299 -0.12945 -0.08038 -0.21073 -0.01981 D19 -0.10708 0.00195 -0.01927 0.09754 0.07836 -0.02872 D20 -3.06878 0.00013 -0.13420 0.05927 -0.07665 3.13776 D21 3.13040 0.00118 0.01457 0.04230 0.05594 -3.09685 D22 -0.19128 0.00300 0.12947 0.08058 0.21090 0.01962 D23 0.10694 -0.00194 0.01933 -0.09740 -0.07817 0.02877 D24 3.06844 -0.00013 0.13423 -0.05912 0.07680 -3.13794 Item Value Threshold Converged? Maximum Force 0.007429 0.000450 NO RMS Force 0.002832 0.000300 NO Maximum Displacement 0.155852 0.001800 NO RMS Displacement 0.041738 0.001200 NO Predicted change in Energy=-2.529197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.804796 2.807662 0.060494 2 1 0 0.211268 3.842404 0.148991 3 5 0 0.804362 0.297196 0.061993 4 1 0 0.210468 -0.737228 0.151801 5 5 0 2.944088 1.551850 -0.315908 6 1 0 4.115649 1.551540 -0.558389 7 7 0 0.128030 1.552644 0.174828 8 1 0 -0.867186 1.552883 0.339605 9 7 0 2.214924 2.775252 -0.176065 10 1 0 2.714109 3.646839 -0.269347 11 7 0 2.214447 0.328766 -0.174532 12 1 0 2.713398 -0.543046 -0.266909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.196159 0.000000 3 B 2.510467 3.595528 0.000000 4 H 3.595527 4.579633 1.196164 0.000000 5 B 2.509046 3.595980 2.509063 3.596013 0.000000 6 H 3.594803 4.581772 3.594840 4.581841 1.196392 7 N 1.430438 2.291417 1.430492 2.291472 2.858497 8 H 2.109004 2.537972 2.109002 2.537956 3.867235 9 N 1.430201 2.293276 2.861315 4.057445 1.431065 10 H 2.111513 2.545086 3.870017 5.066125 2.108088 11 N 2.861342 4.057467 1.430133 2.293200 1.431187 12 H 3.870039 5.066143 2.111541 2.545129 2.108130 6 7 8 9 10 6 H 0.000000 7 N 4.054469 0.000000 8 H 5.063106 1.008765 0.000000 9 N 2.292684 2.443977 3.355519 0.000000 10 H 2.537349 3.357193 4.192988 1.008737 0.000000 11 N 2.292835 2.443986 3.355483 2.446487 3.356823 12 H 2.537432 3.357258 4.193014 3.356760 4.189886 11 12 11 N 0.000000 12 H 1.008734 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 5 0 1.253068 -0.728155 -0.000881 2 1 0 2.285857 -1.331449 0.012537 3 5 0 -1.257387 -0.720660 -0.000854 4 1 0 -2.293755 -1.317796 0.012511 5 5 0 0.004343 1.448069 0.005935 6 1 0 0.007951 2.643814 0.045092 7 7 0 -0.004177 -1.410413 0.002575 8 1 0 -0.007220 -2.419147 0.009914 9 7 0 1.225313 0.701757 -0.008220 10 1 0 2.098553 1.206695 -0.001921 11 7 0 -1.221163 0.708996 -0.008257 12 1 0 -2.091315 1.219229 -0.001817 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2708989 5.2633419 2.6336901 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7267314294 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684523013 A.U. after 11 cycles Convg = 0.3427D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001122918 0.001592568 -0.000088899 2 1 0.000360517 -0.000247106 0.000344421 3 5 -0.001153422 -0.001585243 -0.000070250 4 1 0.000355275 0.000251569 0.000340229 5 5 0.001331874 -0.000047439 -0.000783423 6 1 -0.000269333 -0.000005772 0.001004861 7 7 0.002067805 -0.000022958 -0.000034681 8 1 -0.000686210 0.000003585 0.000041034 9 7 -0.000526228 -0.002472389 -0.000204405 10 1 0.000048322 0.000763690 -0.000161210 11 7 -0.000446405 0.002540362 -0.000233719 12 1 0.000040723 -0.000770869 -0.000153958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540362 RMS 0.000925872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000893979 RMS 0.000424469 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 Update second derivatives using D2CorX and points 4 5 DE= -2.46D-03 DEPred=-2.53D-03 R= 9.74D-01 SS= 1.41D+00 RLast= 5.36D-01 DXNew= 2.4000D+00 1.6087D+00 Trust test= 9.74D-01 RLast= 5.36D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.02263 0.02287 0.02287 0.02288 Eigenvalues --- 0.02288 0.02291 0.02339 0.02559 0.15994 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16012 Eigenvalues --- 0.21988 0.21997 0.22553 0.26183 0.26185 Eigenvalues --- 0.26288 0.42271 0.42300 0.46428 0.46454 Eigenvalues --- 0.46462 0.47293 0.47688 0.47688 0.58833 RFO step: Lambda=-9.72269689D-05 EMin= 1.32637671D-02 Quartic linear search produced a step of 0.00884. Iteration 1 RMS(Cart)= 0.00683154 RMS(Int)= 0.00006554 Iteration 2 RMS(Cart)= 0.00006219 RMS(Int)= 0.00002864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26041 -0.00037 -0.00005 -0.00153 -0.00158 2.25884 R2 2.70314 0.00001 -0.00014 -0.00024 -0.00038 2.70276 R3 2.70269 0.00014 -0.00011 0.00002 -0.00009 2.70260 R4 2.26042 -0.00037 -0.00005 -0.00153 -0.00158 2.25884 R5 2.70324 -0.00001 -0.00014 -0.00028 -0.00042 2.70281 R6 2.70256 0.00017 -0.00011 0.00010 -0.00001 2.70255 R7 2.26085 -0.00047 -0.00006 -0.00192 -0.00198 2.25887 R8 2.70432 -0.00037 -0.00016 -0.00115 -0.00131 2.70301 R9 2.70455 -0.00043 -0.00016 -0.00130 -0.00146 2.70309 R10 1.90629 0.00068 -0.00001 0.00139 0.00138 1.90767 R11 1.90624 0.00070 -0.00001 0.00142 0.00141 1.90765 R12 1.90623 0.00070 -0.00001 0.00142 0.00142 1.90765 A1 2.11565 0.00053 0.00008 0.00273 0.00278 2.11843 A2 2.11890 0.00023 0.00007 0.00081 0.00085 2.11975 A3 2.04858 -0.00075 -0.00015 -0.00344 -0.00359 2.04500 A4 2.11566 0.00052 0.00008 0.00269 0.00273 2.11839 A5 2.11887 0.00023 0.00007 0.00085 0.00090 2.11977 A6 2.04861 -0.00075 -0.00015 -0.00344 -0.00359 2.04502 A7 2.11645 0.00043 0.00012 0.00220 0.00226 2.11871 A8 2.11652 0.00041 0.00012 0.00211 0.00216 2.11868 A9 2.05011 -0.00083 -0.00019 -0.00410 -0.00431 2.04580 A10 2.14125 0.00055 0.00013 0.00280 0.00291 2.14416 A11 2.07101 -0.00028 -0.00002 -0.00142 -0.00148 2.06953 A12 2.07093 -0.00027 -0.00002 -0.00138 -0.00144 2.06949 A13 2.13875 0.00089 0.00020 0.00420 0.00438 2.14313 A14 2.07559 -0.00074 -0.00012 -0.00395 -0.00414 2.07146 A15 2.06858 -0.00014 0.00004 -0.00003 -0.00006 2.06852 A16 2.13871 0.00089 0.00020 0.00422 0.00439 2.14310 A17 2.07575 -0.00076 -0.00012 -0.00402 -0.00421 2.07154 A18 2.06847 -0.00013 0.00004 0.00004 0.00001 2.06847 D1 3.13141 0.00018 -0.00010 0.00735 0.00723 3.13863 D2 -0.00761 0.00016 0.00136 0.00745 0.00880 0.00119 D3 -0.00013 -0.00009 -0.00006 -0.00444 -0.00452 -0.00465 D4 -3.13915 -0.00010 0.00140 -0.00434 -0.00294 3.14109 D5 -3.11657 -0.00033 -0.00028 -0.01470 -0.01498 -3.13156 D6 0.00004 -0.00009 0.00111 -0.00416 -0.00306 -0.00302 D7 0.01495 -0.00005 -0.00032 -0.00288 -0.00322 0.01173 D8 3.13156 0.00018 0.00107 0.00766 0.00870 3.14026 D9 -3.13148 -0.00018 0.00010 -0.00727 -0.00714 -3.13863 D10 0.00754 -0.00016 -0.00136 -0.00736 -0.00872 -0.00118 D11 0.00018 0.00009 0.00007 0.00440 0.00448 0.00466 D12 3.13920 0.00010 -0.00140 0.00430 0.00291 -3.14108 D13 3.11659 0.00032 0.00028 0.01465 0.01494 3.13153 D14 0.00022 0.00009 -0.00111 0.00398 0.00288 0.00311 D15 -0.01505 0.00006 0.00032 0.00295 0.00329 -0.01176 D16 -3.13142 -0.00018 -0.00107 -0.00773 -0.00877 -3.14018 D17 3.09690 0.00056 -0.00049 0.02500 0.02453 3.12143 D18 -0.01981 0.00034 -0.00186 0.01456 0.01268 -0.00713 D19 -0.02872 0.00021 0.00069 0.00978 0.01046 -0.01825 D20 3.13776 -0.00001 -0.00068 -0.00067 -0.00138 3.13638 D21 -3.09685 -0.00056 0.00049 -0.02504 -0.02456 -3.12141 D22 0.01962 -0.00033 0.00186 -0.01447 -0.01259 0.00704 D23 0.02877 -0.00021 -0.00069 -0.00982 -0.01050 0.01827 D24 -3.13794 0.00002 0.00068 0.00076 0.00148 -3.13647 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.033965 0.001800 NO RMS Displacement 0.006829 0.001200 NO Predicted change in Energy=-4.899606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.803411 2.808475 0.056040 2 1 0 0.213457 3.843310 0.155399 3 5 0 0.802999 0.296385 0.057558 4 1 0 0.212647 -0.738105 0.158168 5 5 0 2.945104 1.551840 -0.319688 6 1 0 4.119892 1.551492 -0.540416 7 7 0 0.129316 1.552629 0.174474 8 1 0 -0.865758 1.552881 0.344500 9 7 0 2.212824 2.773040 -0.184048 10 1 0 2.711374 3.646340 -0.272678 11 7 0 2.212399 0.331012 -0.182550 12 1 0 2.710687 -0.542536 -0.270198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195325 0.000000 3 B 2.512091 3.596917 0.000000 4 H 3.596896 4.581416 1.195327 0.000000 5 B 2.511404 3.597004 2.511393 3.597015 0.000000 6 H 3.596500 4.582230 3.596477 4.582231 1.195345 7 N 1.430238 2.292305 1.430268 2.292307 2.858821 8 H 2.108519 2.539002 2.108522 2.538955 3.868309 9 N 1.430155 2.293071 2.860035 4.055362 1.430371 10 H 2.109596 2.541975 3.869515 5.064842 2.108025 11 N 2.860070 4.055394 1.430126 2.293057 1.430414 12 H 3.869548 5.064872 2.109617 2.542036 2.108035 6 7 8 9 10 6 H 0.000000 7 N 4.054105 0.000000 8 H 5.063574 1.009495 0.000000 9 N 2.292615 2.441096 3.353479 0.000000 10 H 2.538503 3.354190 4.190388 1.009485 0.000000 11 N 2.292634 2.441117 3.353475 2.442029 3.353878 12 H 2.538470 3.354240 4.190415 3.353853 4.188876 11 12 11 N 0.000000 12 H 1.009483 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 5 0 1.268960 -0.702212 0.000969 2 1 0 2.314292 -1.281931 0.003748 3 5 0 -1.242720 -0.747640 0.000971 4 1 0 -2.266374 -1.364837 0.003759 5 5 0 -0.026218 1.449451 0.004272 6 1 0 -0.047854 2.644495 0.020104 7 7 0 0.025508 -1.408900 0.000696 8 1 0 0.043749 -2.418225 0.003971 9 7 0 1.208052 0.726636 -0.004373 10 1 0 2.072192 1.248479 -0.003116 11 7 0 -1.233577 0.682447 -0.004389 12 1 0 -2.116000 1.172738 -0.003064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2722238 5.2692279 2.6353964 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7844547589 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684583870 A.U. after 9 cycles Convg = 0.9102D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000269633 0.000497196 0.000548465 2 1 0.000076023 -0.000024724 -0.000003488 3 5 -0.000288692 -0.000508535 0.000552464 4 1 0.000077918 0.000025367 -0.000004032 5 5 0.000555818 -0.000020649 0.000213727 6 1 -0.000002368 0.000001714 0.000308217 7 7 0.000088255 -0.000018740 -0.000320230 8 1 -0.000158468 -0.000000460 -0.000018397 9 7 0.000021976 -0.000321343 -0.000513262 10 1 -0.000057307 0.000203409 -0.000125107 11 7 0.000020635 0.000375271 -0.000517147 12 1 -0.000064158 -0.000208505 -0.000121210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555818 RMS 0.000277172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000303986 RMS 0.000140036 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.09D-05 DEPred=-4.90D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 5.36D-02 DXNew= 2.7055D+00 1.6092D-01 Trust test= 1.24D+00 RLast= 5.36D-02 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01330 0.01501 0.02287 0.02287 0.02287 Eigenvalues --- 0.02290 0.02328 0.02385 0.02965 0.15674 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.21453 0.21999 0.22150 0.26185 0.26187 Eigenvalues --- 0.26226 0.42267 0.42293 0.46387 0.46450 Eigenvalues --- 0.46463 0.47686 0.47688 0.47720 0.59737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.17436268D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32812 -0.32812 Iteration 1 RMS(Cart)= 0.00475954 RMS(Int)= 0.00002052 Iteration 2 RMS(Cart)= 0.00002225 RMS(Int)= 0.00001134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25884 -0.00006 -0.00052 -0.00018 -0.00070 2.25813 R2 2.70276 0.00026 -0.00012 0.00052 0.00040 2.70316 R3 2.70260 0.00030 -0.00003 0.00061 0.00059 2.70319 R4 2.25884 -0.00006 -0.00052 -0.00019 -0.00071 2.25813 R5 2.70281 0.00023 -0.00014 0.00045 0.00031 2.70313 R6 2.70255 0.00030 0.00000 0.00059 0.00059 2.70313 R7 2.25887 -0.00006 -0.00065 -0.00012 -0.00077 2.25810 R8 2.70301 0.00018 -0.00043 0.00042 -0.00001 2.70300 R9 2.70309 0.00016 -0.00048 0.00040 -0.00009 2.70300 R10 1.90767 0.00015 0.00045 0.00012 0.00057 1.90824 R11 1.90765 0.00016 0.00046 0.00014 0.00060 1.90825 R12 1.90765 0.00016 0.00046 0.00014 0.00060 1.90825 A1 2.11843 0.00012 0.00091 0.00048 0.00139 2.11982 A2 2.11975 0.00000 0.00028 -0.00024 0.00004 2.11979 A3 2.04500 -0.00011 -0.00118 -0.00023 -0.00143 2.04357 A4 2.11839 0.00013 0.00090 0.00056 0.00145 2.11984 A5 2.11977 0.00000 0.00029 -0.00019 0.00010 2.11987 A6 2.04502 -0.00013 -0.00118 -0.00036 -0.00155 2.04347 A7 2.11871 0.00010 0.00074 0.00032 0.00106 2.11977 A8 2.11868 0.00010 0.00071 0.00035 0.00106 2.11974 A9 2.04580 -0.00019 -0.00141 -0.00068 -0.00212 2.04368 A10 2.14416 0.00007 0.00096 0.00015 0.00110 2.14527 A11 2.06953 -0.00003 -0.00049 -0.00007 -0.00055 2.06898 A12 2.06949 -0.00003 -0.00047 -0.00007 -0.00055 2.06894 A13 2.14313 0.00017 0.00144 0.00058 0.00199 2.14513 A14 2.07146 -0.00021 -0.00136 -0.00103 -0.00239 2.06907 A15 2.06852 0.00004 -0.00002 0.00049 0.00046 2.06898 A16 2.14310 0.00020 0.00144 0.00075 0.00216 2.14526 A17 2.07154 -0.00023 -0.00138 -0.00117 -0.00256 2.06898 A18 2.06847 0.00003 0.00000 0.00047 0.00047 2.06894 D1 3.13863 0.00000 0.00237 -0.00082 0.00153 3.14017 D2 0.00119 -0.00002 0.00289 -0.00348 -0.00060 0.00059 D3 -0.00465 0.00009 -0.00148 0.00574 0.00425 -0.00040 D4 3.14109 0.00006 -0.00097 0.00308 0.00212 -3.13997 D5 -3.13156 -0.00007 -0.00492 -0.00223 -0.00715 -3.13871 D6 -0.00302 0.00004 -0.00101 0.00163 0.00061 -0.00241 D7 0.01173 -0.00016 -0.00106 -0.00880 -0.00987 0.00186 D8 3.14026 -0.00005 0.00286 -0.00494 -0.00211 3.13816 D9 -3.13863 0.00000 -0.00234 0.00080 -0.00153 -3.14016 D10 -0.00118 0.00002 -0.00286 0.00346 0.00060 -0.00058 D11 0.00466 -0.00009 0.00147 -0.00573 -0.00425 0.00042 D12 -3.14108 -0.00006 0.00095 -0.00307 -0.00212 3.13999 D13 3.13153 0.00007 0.00490 0.00224 0.00715 3.13868 D14 0.00311 -0.00004 0.00095 -0.00166 -0.00070 0.00240 D15 -0.01176 0.00016 0.00108 0.00877 0.00986 -0.00189 D16 -3.14018 0.00005 -0.00288 0.00487 0.00202 -3.13817 D17 3.12143 0.00020 0.00805 0.00780 0.01585 3.13728 D18 -0.00713 0.00009 0.00416 0.00396 0.00811 0.00098 D19 -0.01825 0.00023 0.00343 0.01161 0.01504 -0.00321 D20 3.13638 0.00012 -0.00045 0.00777 0.00730 -3.13951 D21 -3.12141 -0.00020 -0.00806 -0.00778 -0.01585 -3.13726 D22 0.00704 -0.00009 -0.00413 -0.00390 -0.00802 -0.00099 D23 0.01827 -0.00023 -0.00345 -0.01160 -0.01504 0.00323 D24 -3.13647 -0.00012 0.00048 -0.00772 -0.00721 3.13951 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.024050 0.001800 NO RMS Displacement 0.004758 0.001200 NO Predicted change in Energy=-1.304785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.803147 2.808996 0.056689 2 1 0 0.214514 3.844020 0.157440 3 5 0 0.802684 0.295819 0.058199 4 1 0 0.213693 -0.738879 0.160178 5 5 0 2.946595 1.551855 -0.318228 6 1 0 4.123029 1.551479 -0.527689 7 7 0 0.129625 1.552593 0.175043 8 1 0 -0.865421 1.552859 0.347024 9 7 0 2.211906 2.772277 -0.188834 10 1 0 2.708968 3.646610 -0.279235 11 7 0 2.211428 0.331875 -0.187342 12 1 0 2.708185 -0.542740 -0.276682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194954 0.000000 3 B 2.513178 3.597989 0.000000 4 H 3.597997 4.582899 1.194951 0.000000 5 B 2.513033 3.597853 2.513101 3.597927 0.000000 6 H 3.597841 4.582754 3.597866 4.582773 1.194936 7 N 1.430451 2.293066 1.430434 2.293061 2.859832 8 H 2.108625 2.540004 2.108588 2.539972 3.869629 9 N 1.430465 2.293058 2.860031 4.054982 1.430364 10 H 2.108695 2.540070 3.869829 5.064779 2.108551 11 N 2.859884 4.054837 1.430437 2.293082 1.430368 12 H 3.869682 5.064634 2.108615 2.540040 2.108529 6 7 8 9 10 6 H 0.000000 7 N 4.054764 0.000000 8 H 5.064559 1.009799 0.000000 9 N 2.292937 2.440478 3.353217 0.000000 10 H 2.539856 3.353250 4.189541 1.009802 0.000000 11 N 2.292922 2.440365 3.353110 2.440403 3.353127 12 H 2.539793 3.353125 4.189415 3.353111 4.189351 11 12 11 N 0.000000 12 H 1.009802 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 5 0 0.634908 -1.304661 -0.000134 2 1 0 1.157792 -2.379139 0.001477 3 5 0 -1.447383 0.102511 -0.000124 4 1 0 -2.639347 0.186928 0.001507 5 5 0 0.812393 1.202097 0.000504 6 1 0 1.481428 2.192173 0.004098 7 7 0 -0.788940 -1.167370 0.000058 8 1 0 -1.354360 -2.004023 0.002126 9 7 0 1.405505 -0.099501 -0.001034 10 1 0 2.412786 -0.170757 0.001863 11 7 0 -0.616506 1.266895 -0.001045 12 1 0 -1.058305 2.174918 0.001846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2705230 5.2700785 2.6351521 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7750935255 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684593297 A.U. after 13 cycles Convg = 0.3555D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000098046 -0.000161324 -0.000049578 2 1 -0.000032968 0.000063179 0.000029457 3 5 0.000105638 0.000171840 -0.000050273 4 1 -0.000034478 -0.000061242 0.000029976 5 5 -0.000132960 -0.000045094 0.000007921 6 1 0.000091747 0.000001464 0.000035250 7 7 -0.000484658 0.000035804 0.000092350 8 1 0.000070750 0.000002525 0.000032491 9 7 0.000164899 0.000397549 -0.000137956 10 1 -0.000023213 -0.000058652 0.000077160 11 7 0.000193064 -0.000410524 -0.000141894 12 1 -0.000015867 0.000064475 0.000075096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484658 RMS 0.000151244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000179826 RMS 0.000080144 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -9.43D-06 DEPred=-1.30D-05 R= 7.22D-01 SS= 1.41D+00 RLast= 3.99D-02 DXNew= 2.7055D+00 1.1959D-01 Trust test= 7.22D-01 RLast= 3.99D-02 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01237 0.01348 0.02287 0.02287 0.02287 Eigenvalues --- 0.02322 0.02333 0.02395 0.03128 0.15734 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.21813 0.22008 0.23768 0.26185 0.26188 Eigenvalues --- 0.26593 0.42277 0.42294 0.46385 0.46453 Eigenvalues --- 0.46468 0.47688 0.47688 0.48333 0.59011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.51038021D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94576 0.09762 -0.04338 Iteration 1 RMS(Cart)= 0.00082640 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25813 0.00007 -0.00003 0.00020 0.00017 2.25831 R2 2.70316 0.00012 -0.00004 0.00015 0.00012 2.70328 R3 2.70319 0.00013 -0.00004 0.00020 0.00017 2.70336 R4 2.25813 0.00007 -0.00003 0.00020 0.00017 2.25830 R5 2.70313 0.00016 -0.00004 0.00023 0.00020 2.70333 R6 2.70313 0.00015 -0.00003 0.00023 0.00020 2.70333 R7 2.25810 0.00008 -0.00004 0.00025 0.00021 2.25831 R8 2.70300 0.00018 -0.00006 0.00028 0.00022 2.70322 R9 2.70300 0.00013 -0.00006 0.00018 0.00012 2.70313 R10 1.90824 -0.00006 0.00003 -0.00018 -0.00015 1.90809 R11 1.90825 -0.00007 0.00003 -0.00018 -0.00015 1.90810 R12 1.90825 -0.00007 0.00003 -0.00019 -0.00016 1.90809 A1 2.11982 -0.00007 0.00005 -0.00023 -0.00019 2.11963 A2 2.11979 -0.00006 0.00003 -0.00023 -0.00020 2.11959 A3 2.04357 0.00013 -0.00008 0.00047 0.00039 2.04396 A4 2.11984 -0.00008 0.00004 -0.00025 -0.00021 2.11963 A5 2.11987 -0.00008 0.00003 -0.00032 -0.00029 2.11959 A6 2.04347 0.00016 -0.00007 0.00057 0.00050 2.04397 A7 2.11977 -0.00006 0.00004 -0.00018 -0.00014 2.11962 A8 2.11974 -0.00005 0.00004 -0.00011 -0.00007 2.11966 A9 2.04368 0.00010 -0.00007 0.00029 0.00022 2.04390 A10 2.14527 -0.00016 0.00007 -0.00058 -0.00052 2.14475 A11 2.06898 0.00008 -0.00003 0.00030 0.00026 2.06924 A12 2.06894 0.00008 -0.00003 0.00029 0.00025 2.06920 A13 2.14513 -0.00011 0.00008 -0.00032 -0.00023 2.14489 A14 2.06907 0.00005 -0.00005 0.00003 -0.00002 2.06905 A15 2.06898 0.00006 -0.00003 0.00029 0.00026 2.06924 A16 2.14526 -0.00014 0.00007 -0.00042 -0.00035 2.14491 A17 2.06898 0.00008 -0.00004 0.00017 0.00012 2.06910 A18 2.06894 0.00006 -0.00002 0.00026 0.00024 2.06917 D1 3.14017 0.00002 0.00023 0.00094 0.00117 3.14134 D2 0.00059 0.00000 0.00041 -0.00066 -0.00024 0.00035 D3 -0.00040 -0.00002 -0.00043 0.00020 -0.00023 -0.00063 D4 -3.13997 -0.00004 -0.00024 -0.00140 -0.00165 3.14157 D5 -3.13871 -0.00004 -0.00026 -0.00173 -0.00199 -3.14070 D6 -0.00241 0.00002 -0.00017 0.00058 0.00041 -0.00200 D7 0.00186 0.00000 0.00040 -0.00098 -0.00059 0.00127 D8 3.13816 0.00006 0.00049 0.00132 0.00181 3.13997 D9 -3.14016 -0.00002 -0.00023 -0.00094 -0.00117 -3.14132 D10 -0.00058 0.00000 -0.00041 0.00066 0.00025 -0.00034 D11 0.00042 0.00002 0.00042 -0.00020 0.00023 0.00064 D12 3.13999 0.00004 0.00024 0.00140 0.00164 -3.14156 D13 3.13868 0.00004 0.00026 0.00173 0.00199 3.14067 D14 0.00240 -0.00002 0.00016 -0.00057 -0.00041 0.00200 D15 -0.00189 0.00000 -0.00039 0.00099 0.00060 -0.00129 D16 -3.13817 -0.00006 -0.00049 -0.00131 -0.00180 -3.13997 D17 3.13728 0.00005 0.00020 0.00230 0.00250 3.13978 D18 0.00098 0.00000 0.00011 -0.00001 0.00010 0.00108 D19 -0.00321 0.00002 -0.00036 0.00171 0.00135 -0.00186 D20 -3.13951 -0.00004 -0.00046 -0.00060 -0.00105 -3.14056 D21 -3.13726 -0.00005 -0.00021 -0.00230 -0.00251 -3.13977 D22 -0.00099 0.00000 -0.00011 0.00000 -0.00011 -0.00109 D23 0.00323 -0.00002 0.00036 -0.00171 -0.00135 0.00188 D24 3.13951 0.00004 0.00046 0.00059 0.00105 3.14055 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003222 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-8.666253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.803023 2.808919 0.055908 2 1 0 0.214655 3.844060 0.158094 3 5 0 0.802600 0.295948 0.057417 4 1 0 0.213872 -0.738861 0.160833 5 5 0 2.946562 1.551802 -0.318708 6 1 0 4.123496 1.551483 -0.525985 7 7 0 0.129214 1.552633 0.174628 8 1 0 -0.865461 1.552887 0.348279 9 7 0 2.211814 2.772397 -0.189975 10 1 0 2.708934 3.646745 -0.278980 11 7 0 2.211393 0.331675 -0.188494 12 1 0 2.708251 -0.542926 -0.276455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195046 0.000000 3 B 2.512971 3.597903 0.000000 4 H 3.597895 4.582921 1.195042 0.000000 5 B 2.513055 3.597931 2.513009 3.597873 0.000000 6 H 3.597957 4.582893 3.597927 4.582855 1.195047 7 N 1.430513 2.293078 1.430540 2.293099 2.860216 8 H 2.108776 2.540137 2.108773 2.540119 3.869935 9 N 1.430554 2.293089 2.860050 4.055091 1.430483 10 H 2.108696 2.539960 3.869769 5.064811 2.108752 11 N 2.860066 4.055112 1.430541 2.293069 1.430433 12 H 3.869784 5.064830 2.108718 2.539988 2.108663 6 7 8 9 10 6 H 0.000000 7 N 4.055262 0.000000 8 H 5.064981 1.009719 0.000000 9 N 2.293047 2.440898 3.353586 0.000000 10 H 2.540102 3.353509 4.189749 1.009720 0.000000 11 N 2.293027 2.440915 3.353582 2.440722 3.353419 12 H 2.540026 3.353547 4.189767 3.353401 4.189672 11 12 11 N 0.000000 12 H 1.009719 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 5 0 -0.868921 -1.161908 0.000115 2 1 0 -1.584553 -2.118990 0.000307 3 5 0 -0.571804 1.333437 0.000121 4 1 0 -1.042708 2.431787 0.000331 5 5 0 1.440745 -0.171509 0.000294 6 1 0 2.627409 -0.312808 0.001568 7 7 0 -1.399416 0.166603 0.000043 8 1 0 -2.402051 0.286003 0.000471 9 7 0 0.555418 -1.295109 -0.000532 10 1 0 0.953270 -2.223143 0.000945 11 7 0 0.843981 1.128495 -0.000541 12 1 0 1.448650 1.937139 0.000940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2698525 5.2692430 2.6347742 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7624515724 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=27462484. SCF Done: E(RB3LYP) = -242.684585945 A.U. after 11 cycles Convg = 0.4282D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000144930 -0.000100037 0.000037171 2 1 -0.000022615 0.000030432 -0.000010882 3 5 0.000048357 0.000065373 0.000054174 4 1 -0.000022510 -0.000031961 -0.000010547 5 5 -0.000058736 0.000041967 0.000052386 6 1 0.000037013 -0.000005794 -0.000000536 7 7 -0.000175926 0.000000143 0.000006863 8 1 0.000004762 0.000006611 0.000003701 9 7 0.000029968 0.000230157 -0.000107693 10 1 0.000000661 -0.000008366 0.000040436 11 7 0.000008062 -0.000231832 -0.000104529 12 1 0.000006035 0.000003307 0.000039455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231832 RMS 0.000078011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000146549 RMS 0.000042221 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= 7.35D-06 DEPred=-8.67D-07 R=-8.48D+00 Trust test=-8.48D+00 RLast= 6.64D-03 DXMaxT set to 8.04D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.01028 0.01381 0.02155 0.02287 0.02287 Eigenvalues --- 0.02287 0.02328 0.02439 0.03532 0.15736 Eigenvalues --- 0.15963 0.16000 0.16000 0.16008 0.16010 Eigenvalues --- 0.19089 0.21928 0.23308 0.26097 0.26185 Eigenvalues --- 0.26193 0.42278 0.42371 0.45955 0.46456 Eigenvalues --- 0.46543 0.47684 0.47688 0.49371 0.55400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.18698190D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63601 -0.57439 -0.11510 0.05349 Iteration 1 RMS(Cart)= 0.00055465 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25831 0.00004 0.00015 0.00003 0.00018 2.25849 R2 2.70328 0.00008 0.00012 0.00003 0.00015 2.70343 R3 2.70336 -0.00001 0.00015 -0.00026 -0.00011 2.70324 R4 2.25830 0.00004 0.00015 0.00004 0.00019 2.25849 R5 2.70333 0.00006 0.00017 -0.00006 0.00010 2.70343 R6 2.70333 0.00004 0.00016 -0.00009 0.00007 2.70340 R7 2.25831 0.00004 0.00019 -0.00001 0.00018 2.25849 R8 2.70322 0.00008 0.00021 -0.00002 0.00019 2.70341 R9 2.70313 0.00015 0.00015 0.00024 0.00039 2.70352 R10 1.90809 0.00000 -0.00013 0.00007 -0.00007 1.90803 R11 1.90810 -0.00001 -0.00014 0.00005 -0.00008 1.90801 R12 1.90809 0.00000 -0.00014 0.00008 -0.00006 1.90803 A1 2.11963 -0.00006 -0.00018 -0.00016 -0.00034 2.11929 A2 2.11959 -0.00004 -0.00017 -0.00006 -0.00023 2.11936 A3 2.04396 0.00010 0.00035 0.00022 0.00057 2.04453 A4 2.11963 -0.00001 -0.00019 0.00015 -0.00004 2.11960 A5 2.11959 -0.00002 -0.00022 0.00005 -0.00017 2.11941 A6 2.04397 0.00004 0.00041 -0.00021 0.00021 2.04417 A7 2.11962 -0.00004 -0.00015 -0.00007 -0.00021 2.11941 A8 2.11966 -0.00004 -0.00010 -0.00013 -0.00023 2.11944 A9 2.04390 0.00008 0.00024 0.00020 0.00043 2.04433 A10 2.14475 -0.00004 -0.00042 0.00011 -0.00031 2.14444 A11 2.06924 0.00002 0.00021 -0.00008 0.00013 2.06937 A12 2.06920 0.00002 0.00020 -0.00003 0.00017 2.06937 A13 2.14489 -0.00010 -0.00026 -0.00032 -0.00058 2.14431 A14 2.06905 0.00004 0.00006 0.00006 0.00012 2.06916 A15 2.06924 0.00005 0.00020 0.00027 0.00047 2.06972 A16 2.14491 -0.00007 -0.00033 0.00000 -0.00032 2.14458 A17 2.06910 0.00004 0.00015 -0.00004 0.00011 2.06921 A18 2.06917 0.00003 0.00018 0.00004 0.00022 2.06940 D1 3.14134 0.00000 0.00045 0.00011 0.00057 -3.14128 D2 0.00035 -0.00001 -0.00066 0.00029 -0.00038 -0.00003 D3 -0.00063 0.00001 0.00036 0.00037 0.00073 0.00010 D4 3.14157 0.00000 -0.00076 0.00054 -0.00022 3.14135 D5 -3.14070 0.00000 -0.00091 -0.00017 -0.00108 3.14141 D6 -0.00200 0.00003 0.00046 0.00126 0.00173 -0.00027 D7 0.00127 -0.00001 -0.00081 -0.00043 -0.00124 0.00003 D8 3.13997 0.00002 0.00056 0.00101 0.00157 3.14154 D9 -3.14132 0.00000 -0.00045 -0.00012 -0.00057 3.14129 D10 -0.00034 0.00001 0.00066 -0.00029 0.00037 0.00003 D11 0.00064 -0.00001 -0.00036 -0.00038 -0.00074 -0.00010 D12 -3.14156 0.00000 0.00076 -0.00056 0.00020 -3.14135 D13 3.14067 0.00000 0.00091 0.00019 0.00110 -3.14141 D14 0.00200 -0.00003 -0.00046 -0.00127 -0.00173 0.00027 D15 -0.00129 0.00001 0.00081 0.00046 0.00127 -0.00002 D16 -3.13997 -0.00002 -0.00055 -0.00101 -0.00156 -3.14153 D17 3.13978 0.00002 0.00126 0.00074 0.00200 -3.14140 D18 0.00108 -0.00001 -0.00011 -0.00069 -0.00081 0.00028 D19 -0.00186 0.00002 0.00122 0.00049 0.00172 -0.00015 D20 -3.14056 -0.00001 -0.00015 -0.00094 -0.00108 3.14154 D21 -3.13977 -0.00002 -0.00126 -0.00076 -0.00201 3.14140 D22 -0.00109 0.00001 0.00011 0.00071 0.00082 -0.00028 D23 0.00188 -0.00002 -0.00123 -0.00051 -0.00174 0.00014 D24 3.14055 0.00001 0.00014 0.00095 0.00109 -3.14154 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001922 0.001800 NO RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-3.697097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.803200 2.808790 0.055686 2 1 0 0.214777 3.843956 0.158419 3 5 0 0.802543 0.295910 0.057241 4 1 0 0.213886 -0.739000 0.161195 5 5 0 2.946410 1.551870 -0.319045 6 1 0 4.123668 1.551498 -0.525029 7 7 0 0.129045 1.552601 0.174417 8 1 0 -0.865465 1.552969 0.348810 9 7 0 2.211804 2.772740 -0.190992 10 1 0 2.708961 3.647160 -0.278574 11 7 0 2.211236 0.331431 -0.189499 12 1 0 2.708287 -0.543163 -0.276066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195142 0.000000 3 B 2.512881 3.597824 0.000000 4 H 3.597950 4.582957 1.195142 0.000000 5 B 2.512692 3.597701 2.513004 3.597972 0.000000 6 H 3.597710 4.582782 3.597973 4.582978 1.195143 7 N 1.430592 2.293014 1.430595 2.293210 2.860253 8 H 2.108898 2.540037 2.108900 2.540339 3.869937 9 N 1.430494 2.292969 2.860476 4.055617 1.430583 10 H 2.108676 2.539812 3.870152 5.065293 2.109090 11 N 2.860068 4.055210 1.430579 2.293080 1.430641 12 H 3.869756 5.064897 2.108791 2.539997 2.108960 6 7 8 9 10 6 H 0.000000 7 N 4.055396 0.000000 8 H 5.065081 1.009684 0.000000 9 N 2.293085 2.441341 3.353924 0.000000 10 H 2.540460 3.353855 4.189960 1.009676 0.000000 11 N 2.293151 2.441149 3.353806 2.441310 3.354061 12 H 2.540254 3.353752 4.189981 3.353945 4.190324 11 12 11 N 0.000000 12 H 1.009688 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 5 0 0.678582 -1.282174 0.000011 2 1 0 1.237533 -2.338554 -0.000244 3 5 0 -1.449934 0.053486 0.000007 4 1 0 -2.644259 0.097670 -0.000245 5 5 0 0.771284 1.228807 0.000064 6 1 0 1.406587 2.241109 -0.000151 7 7 0 -0.749277 -1.193784 0.000079 8 1 0 -1.285950 -2.049029 -0.000117 9 7 0 1.408597 -0.051974 -0.000014 10 1 0 2.417574 -0.089521 -0.000012 11 7 0 -0.659257 1.245705 -0.000013 12 1 0 -1.131578 2.138107 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2694405 5.2683615 2.6344505 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7512537833 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=27462484. SCF Done: E(RB3LYP) = -242.684597711 A.U. after 11 cycles Convg = 0.3637D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000060302 0.000008944 0.000025700 2 1 -0.000001487 0.000004685 -0.000007461 3 5 0.000019276 0.000035801 0.000010750 4 1 -0.000007838 0.000007791 -0.000006054 5 5 0.000008777 -0.000028872 0.000025949 6 1 -0.000006132 -0.000004977 -0.000010151 7 7 -0.000028206 -0.000019977 0.000007044 8 1 -0.000012657 0.000001087 -0.000002343 9 7 0.000014601 -0.000040549 -0.000019240 10 1 0.000034269 -0.000003818 -0.000003460 11 7 0.000019778 0.000041869 -0.000019894 12 1 0.000019922 -0.000001982 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060302 RMS 0.000021026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072505 RMS 0.000018488 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.18D-05 DEPred=-3.70D-07 R= 3.18D+01 SS= 1.41D+00 RLast= 6.18D-03 DXNew= 1.3527D+00 1.8554D-02 Trust test= 3.18D+01 RLast= 6.18D-03 DXMaxT set to 8.04D-01 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00983 0.01319 0.02116 0.02287 0.02287 Eigenvalues --- 0.02287 0.02335 0.02459 0.03508 0.15550 Eigenvalues --- 0.15999 0.16000 0.16005 0.16007 0.16093 Eigenvalues --- 0.18934 0.21923 0.23788 0.26099 0.26191 Eigenvalues --- 0.26208 0.42273 0.43037 0.46444 0.46491 Eigenvalues --- 0.47673 0.47688 0.47840 0.49905 0.54479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.22320626D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77575 0.38164 -0.13395 -0.04666 0.02323 Iteration 1 RMS(Cart)= 0.00010115 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25849 0.00000 0.00001 0.00001 0.00001 2.25851 R2 2.70343 0.00000 0.00000 0.00000 0.00000 2.70343 R3 2.70324 0.00007 0.00007 0.00004 0.00011 2.70335 R4 2.25849 0.00000 0.00000 -0.00001 -0.00001 2.25848 R5 2.70343 0.00000 0.00003 -0.00004 -0.00001 2.70342 R6 2.70340 0.00002 0.00003 -0.00001 0.00002 2.70343 R7 2.25849 0.00000 0.00002 -0.00003 -0.00001 2.25848 R8 2.70341 -0.00001 0.00002 -0.00005 -0.00003 2.70338 R9 2.70352 -0.00006 -0.00004 -0.00007 -0.00010 2.70342 R10 1.90803 0.00001 -0.00003 0.00004 0.00002 1.90804 R11 1.90801 0.00001 -0.00002 0.00004 0.00002 1.90803 R12 1.90803 0.00001 -0.00003 0.00005 0.00002 1.90805 A1 2.11929 0.00001 0.00001 0.00000 0.00002 2.11931 A2 2.11936 0.00001 0.00000 0.00001 0.00001 2.11937 A3 2.04453 -0.00002 -0.00002 -0.00001 -0.00003 2.04450 A4 2.11960 -0.00003 -0.00005 -0.00005 -0.00010 2.11949 A5 2.11941 -0.00001 -0.00003 0.00001 -0.00001 2.11940 A6 2.04417 0.00004 0.00008 0.00004 0.00011 2.04429 A7 2.11941 0.00001 0.00000 0.00005 0.00004 2.11946 A8 2.11944 0.00000 0.00001 -0.00001 0.00000 2.11944 A9 2.04433 -0.00001 -0.00001 -0.00003 -0.00005 2.04429 A10 2.14444 -0.00003 -0.00005 -0.00004 -0.00010 2.14435 A11 2.06937 0.00002 0.00003 0.00001 0.00005 2.06942 A12 2.06937 0.00002 0.00002 0.00003 0.00005 2.06942 A13 2.14431 0.00002 0.00004 0.00004 0.00008 2.14438 A14 2.06916 0.00002 0.00001 0.00009 0.00010 2.06926 A15 2.06972 -0.00004 -0.00005 -0.00013 -0.00018 2.06954 A16 2.14458 0.00000 -0.00003 0.00002 -0.00002 2.14457 A17 2.06921 0.00001 0.00003 0.00005 0.00009 2.06930 A18 2.06940 -0.00002 0.00000 -0.00007 -0.00007 2.06932 D1 -3.14128 -0.00001 -0.00007 -0.00009 -0.00016 -3.14145 D2 -0.00003 0.00000 -0.00017 0.00017 0.00000 -0.00003 D3 0.00010 0.00000 0.00001 0.00004 0.00005 0.00014 D4 3.14135 0.00001 -0.00009 0.00030 0.00021 3.14156 D5 3.14141 0.00000 0.00011 0.00001 0.00012 3.14153 D6 -0.00027 0.00000 -0.00024 0.00046 0.00023 -0.00005 D7 0.00003 0.00000 0.00003 -0.00012 -0.00009 -0.00006 D8 3.14154 0.00000 -0.00032 0.00033 0.00002 3.14155 D9 3.14129 0.00001 0.00007 0.00008 0.00016 3.14144 D10 0.00003 0.00000 0.00017 -0.00018 0.00000 0.00003 D11 -0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00014 D12 -3.14135 -0.00001 0.00010 -0.00030 -0.00020 -3.14156 D13 -3.14141 0.00000 -0.00011 -0.00001 -0.00012 -3.14153 D14 0.00027 0.00000 0.00024 -0.00046 -0.00022 0.00005 D15 -0.00002 0.00000 -0.00003 0.00012 0.00008 0.00006 D16 -3.14153 0.00000 0.00032 -0.00034 -0.00002 -3.14155 D17 -3.14140 0.00000 -0.00025 0.00008 -0.00017 -3.14157 D18 0.00028 -0.00001 0.00009 -0.00037 -0.00028 0.00000 D19 -0.00015 0.00000 -0.00006 0.00019 0.00013 -0.00002 D20 3.14154 0.00000 0.00028 -0.00026 0.00002 3.14156 D21 3.14140 0.00000 0.00026 -0.00008 0.00017 3.14157 D22 -0.00028 0.00001 -0.00010 0.00037 0.00028 0.00000 D23 0.00014 0.00000 0.00007 -0.00019 -0.00012 0.00002 D24 -3.14154 0.00000 -0.00028 0.00027 -0.00002 -3.14156 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-3.216020D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1951 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4306 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4305 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1951 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4306 -DE/DX = 0.0 ! ! R6 R(3,11) 1.4306 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1951 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4306 -DE/DX = 0.0 ! ! R9 R(5,11) 1.4306 -DE/DX = -0.0001 ! ! R10 R(7,8) 1.0097 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0097 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0097 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.4265 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.4304 -DE/DX = 0.0 ! ! A3 A(7,1,9) 117.143 -DE/DX = 0.0 ! ! A4 A(4,3,7) 121.444 -DE/DX = 0.0 ! ! A5 A(4,3,11) 121.4335 -DE/DX = 0.0 ! ! A6 A(7,3,11) 117.1225 -DE/DX = 0.0 ! ! A7 A(6,5,9) 121.4335 -DE/DX = 0.0 ! ! A8 A(6,5,11) 121.4349 -DE/DX = 0.0 ! ! A9 A(9,5,11) 117.1316 -DE/DX = 0.0 ! ! A10 A(1,7,3) 122.8676 -DE/DX = 0.0 ! ! A11 A(1,7,8) 118.5662 -DE/DX = 0.0 ! ! A12 A(3,7,8) 118.5662 -DE/DX = 0.0 ! ! A13 A(1,9,5) 122.8598 -DE/DX = 0.0 ! ! A14 A(1,9,10) 118.5542 -DE/DX = 0.0 ! ! A15 A(5,9,10) 118.586 -DE/DX = 0.0 ! ! A16 A(3,11,5) 122.8755 -DE/DX = 0.0 ! ! A17 A(3,11,12) 118.5569 -DE/DX = 0.0 ! ! A18 A(5,11,12) 118.5677 -DE/DX = 0.0 ! ! D1 D(2,1,7,3) -179.9822 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -0.0015 -DE/DX = 0.0 ! ! D3 D(9,1,7,3) 0.0054 -DE/DX = 0.0 ! ! D4 D(9,1,7,8) 179.9861 -DE/DX = 0.0 ! ! D5 D(2,1,9,5) 179.9895 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) -0.0156 -DE/DX = 0.0 ! ! D7 D(7,1,9,5) 0.0018 -DE/DX = 0.0 ! ! D8 D(7,1,9,10) 179.9968 -DE/DX = 0.0 ! ! D9 D(4,3,7,1) 179.9825 -DE/DX = 0.0 ! ! D10 D(4,3,7,8) 0.0018 -DE/DX = 0.0 ! ! D11 D(11,3,7,1) -0.0057 -DE/DX = 0.0 ! ! D12 D(11,3,7,8) -179.9864 -DE/DX = 0.0 ! ! D13 D(4,3,11,5) -179.9896 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 0.0154 -DE/DX = 0.0 ! ! D15 D(7,3,11,5) -0.0014 -DE/DX = 0.0 ! ! D16 D(7,3,11,12) -179.9964 -DE/DX = 0.0 ! ! D17 D(6,5,9,1) -179.9892 -DE/DX = 0.0 ! ! D18 D(6,5,9,10) 0.0159 -DE/DX = 0.0 ! ! D19 D(11,5,9,1) -0.0083 -DE/DX = 0.0 ! ! D20 D(11,5,9,10) 179.9968 -DE/DX = 0.0 ! ! D21 D(6,5,11,3) 179.989 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) -0.016 -DE/DX = 0.0 ! ! D23 D(9,5,11,3) 0.0081 -DE/DX = 0.0 ! ! D24 D(9,5,11,12) -179.9969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.803200 2.808790 0.055686 2 1 0 0.214777 3.843956 0.158419 3 5 0 0.802543 0.295910 0.057241 4 1 0 0.213886 -0.739000 0.161195 5 5 0 2.946410 1.551870 -0.319045 6 1 0 4.123668 1.551498 -0.525029 7 7 0 0.129045 1.552601 0.174417 8 1 0 -0.865465 1.552969 0.348810 9 7 0 2.211804 2.772740 -0.190992 10 1 0 2.708961 3.647160 -0.278574 11 7 0 2.211236 0.331431 -0.189499 12 1 0 2.708287 -0.543163 -0.276066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195142 0.000000 3 B 2.512881 3.597824 0.000000 4 H 3.597950 4.582957 1.195142 0.000000 5 B 2.512692 3.597701 2.513004 3.597972 0.000000 6 H 3.597710 4.582782 3.597973 4.582978 1.195143 7 N 1.430592 2.293014 1.430595 2.293210 2.860253 8 H 2.108898 2.540037 2.108900 2.540339 3.869937 9 N 1.430494 2.292969 2.860476 4.055617 1.430583 10 H 2.108676 2.539812 3.870152 5.065293 2.109090 11 N 2.860068 4.055210 1.430579 2.293080 1.430641 12 H 3.869756 5.064897 2.108791 2.539997 2.108960 6 7 8 9 10 6 H 0.000000 7 N 4.055396 0.000000 8 H 5.065081 1.009684 0.000000 9 N 2.293085 2.441341 3.353924 0.000000 10 H 2.540460 3.353855 4.189960 1.009676 0.000000 11 N 2.293151 2.441149 3.353806 2.441310 3.354061 12 H 2.540254 3.353752 4.189981 3.353945 4.190324 11 12 11 N 0.000000 12 H 1.009688 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 5 0 0.678582 -1.282174 0.000011 2 1 0 1.237533 -2.338554 -0.000244 3 5 0 -1.449934 0.053486 0.000007 4 1 0 -2.644259 0.097670 -0.000245 5 5 0 0.771284 1.228807 0.000064 6 1 0 1.406587 2.241109 -0.000151 7 7 0 -0.749277 -1.193784 0.000079 8 1 0 -1.285950 -2.049029 -0.000117 9 7 0 1.408597 -0.051974 -0.000014 10 1 0 2.417574 -0.089521 -0.000012 11 7 0 -0.659257 1.245705 -0.000013 12 1 0 -1.131578 2.138107 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2694405 5.2683615 2.6344505 ********************************************************************** 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 -14.31546 -14.31546 -6.74681 -6.74680 Alpha occ. eigenvalues -- -6.74678 -0.88857 -0.83518 -0.83515 -0.55138 Alpha occ. eigenvalues -- -0.52457 -0.52455 -0.43407 -0.43403 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36134 -0.31992 -0.31990 -0.27595 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02422 0.02424 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12498 0.16899 0.19641 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28697 0.34559 0.34562 Alpha virt. eigenvalues -- 0.42107 0.45504 0.45506 0.47907 0.47912 Alpha virt. eigenvalues -- 0.50091 0.55308 0.55310 0.63685 0.67019 Alpha virt. eigenvalues -- 0.76385 0.76394 0.79017 0.79018 0.83799 Alpha virt. eigenvalues -- 0.83802 0.87420 0.88031 0.88499 0.88907 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07212 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11089 1.12894 1.20961 1.20968 1.24712 Alpha virt. eigenvalues -- 1.24715 1.30849 1.30853 1.31030 1.42166 Alpha virt. eigenvalues -- 1.42175 1.49848 1.66277 1.74479 1.74480 Alpha virt. eigenvalues -- 1.80264 1.80274 1.84799 1.84807 1.91406 Alpha virt. eigenvalues -- 1.93274 1.93285 1.98909 2.14872 2.14879 Alpha virt. eigenvalues -- 2.29927 2.32503 2.33073 2.33080 2.34717 Alpha virt. eigenvalues -- 2.34719 2.35665 2.37696 2.37701 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49605 2.49613 2.59837 2.59840 Alpha virt. eigenvalues -- 2.71122 2.71129 2.73531 2.90038 2.90047 Alpha virt. eigenvalues -- 2.90131 3.11336 3.14800 3.14805 3.15225 Alpha virt. eigenvalues -- 3.44209 3.44219 3.56579 3.62922 3.62927 Alpha virt. eigenvalues -- 4.02045 4.16625 4.16636 4.31311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477747 0.383116 -0.009019 0.002907 -0.009019 0.002909 2 H 0.383116 0.779675 0.002909 -0.000098 0.002910 -0.000098 3 B -0.009019 0.002909 3.477814 0.383125 -0.009030 0.002908 4 H 0.002907 -0.000098 0.383125 0.779581 0.002907 -0.000098 5 B -0.009019 0.002910 -0.009030 0.002907 3.477657 0.383121 6 H 0.002909 -0.000098 0.002908 -0.000098 0.383121 0.779618 7 N 0.460181 -0.037335 0.460210 -0.037315 -0.017036 -0.000062 8 H -0.030038 -0.003446 -0.030046 -0.003445 0.000832 0.000008 9 N 0.460232 -0.037339 -0.017050 -0.000062 0.460209 -0.037328 10 H -0.030060 -0.003446 0.000832 0.000008 -0.030036 -0.003444 11 N -0.017056 -0.000062 0.460196 -0.037328 0.460148 -0.037329 12 H 0.000833 0.000008 -0.030055 -0.003445 -0.030035 -0.003444 7 8 9 10 11 12 1 B 0.460181 -0.030038 0.460232 -0.030060 -0.017056 0.000833 2 H -0.037335 -0.003446 -0.037339 -0.003446 -0.000062 0.000008 3 B 0.460210 -0.030046 -0.017050 0.000832 0.460196 -0.030055 4 H -0.037315 -0.003445 -0.000062 0.000008 -0.037328 -0.003445 5 B -0.017036 0.000832 0.460209 -0.030036 0.460148 -0.030035 6 H -0.000062 0.000008 -0.037328 -0.003444 -0.037329 -0.003444 7 N 6.334893 0.356225 -0.026616 0.002241 -0.026655 0.002242 8 H 0.356225 0.455235 0.002241 -0.000107 0.002243 -0.000108 9 N -0.026616 0.002241 6.334682 0.356225 -0.026596 0.002240 10 H 0.002241 -0.000107 0.356225 0.455234 0.002241 -0.000107 11 N -0.026655 0.002243 -0.026596 0.002241 6.334950 0.356208 12 H 0.002242 -0.000108 0.002240 -0.000107 0.356208 0.455265 Mulliken atomic charges: 1 1 B 0.307267 2 H -0.086792 3 B 0.307205 4 H -0.086739 5 B 0.307371 6 H -0.086761 7 N -0.470974 8 H 0.250406 9 N -0.470840 10 H 0.250420 11 N -0.470960 12 H 0.250397 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220475 3 B 0.220466 5 B 0.220611 7 N -0.220568 9 N -0.220420 11 N -0.220563 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0001 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2447 YY= -33.2472 ZZ= -36.8212 XY= -0.0004 XZ= 0.0004 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1930 YY= 1.1905 ZZ= -2.3835 XY= -0.0004 XZ= 0.0004 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3118 YYY= 1.5891 ZZZ= 0.0003 XYY= -14.3095 XXY= -1.5915 XXZ= 0.0006 XZZ= 0.0008 YZZ= 0.0001 YYZ= -0.0003 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8871 YYYY= -303.8560 ZZZZ= -36.6047 XXXY= -0.0086 XXXZ= -0.0011 YYYX= 0.0045 YYYZ= 0.0014 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -101.2916 XXZZ= -61.7579 YYZZ= -61.7491 XXYZ= 0.0008 YYXZ= 0.0023 ZZXY= 0.0001 N-N= 1.977512537833D+02 E-N=-9.595047212966D+02 KE= 2.403803553220D+02 1|1|UNPC-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|ALF10|26-Feb-2013|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity||Borazine||0,1|B,0.803200 3103,2.8087904255,0.0556862361|H,0.2147768561,3.8439559435,0.158419019 3|B,0.8025430547,0.2959102397,0.0572411537|H,0.2138861283,-0.739000376 3,0.1611948394|B,2.9464096608,1.5518696819,-0.3190447787|H,4.123668188 7,1.5514983834,-0.5250292966|N,0.1290451089,1.5526012956,0.1744171486| H,-0.8654645906,1.5529692391,0.3488095366|N,2.2118038884,2.7727402136, -0.1909924977|H,2.7089605963,3.6471601236,-0.2785743637|N,2.2112357111 ,0.3314310621,-0.1894991006|H,2.708287257,-0.5431631016,-0.2760661465| |Version=EM64W-G09RevC.01|State=1-A|HF=-242.6845977|RMSD=3.637e-009|RM SF=2.103e-005|Dipole=0.0000635,0.0000777,-0.0001048|Quadrupole=0.80608 89,0.8866592,-1.6927481,0.0004459,-0.452169,-0.0015943|PG=C01 [X(B3H6N 3)]||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 4 minutes 37.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 12:51:22 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Borazine\Borazine_ALF_I.chk -------- Borazine -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.8032003103,2.8087904255,0.0556862361 H,0,0.2147768561,3.8439559435,0.1584190193 B,0,0.8025430547,0.2959102397,0.0572411537 H,0,0.2138861283,-0.7390003763,0.1611948394 B,0,2.9464096608,1.5518696819,-0.3190447787 H,0,4.1236681887,1.5514983834,-0.5250292966 N,0,0.1290451089,1.5526012956,0.1744171486 H,0,-0.8654645906,1.5529692391,0.3488095366 N,0,2.2118038884,2.7727402136,-0.1909924977 H,0,2.7089605963,3.6471601236,-0.2785743637 N,0,2.2112357111,0.3314310621,-0.1894991006 H,0,2.708287257,-0.5431631016,-0.2760661465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1951 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4306 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4305 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1951 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4306 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.4306 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1951 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.4306 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.4306 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0097 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0097 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0097 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.4265 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.4304 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 117.143 calculate D2E/DX2 analytically ! ! A4 A(4,3,7) 121.444 calculate D2E/DX2 analytically ! ! A5 A(4,3,11) 121.4335 calculate D2E/DX2 analytically ! ! A6 A(7,3,11) 117.1225 calculate D2E/DX2 analytically ! ! A7 A(6,5,9) 121.4335 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 121.4349 calculate D2E/DX2 analytically ! ! A9 A(9,5,11) 117.1316 calculate D2E/DX2 analytically ! ! A10 A(1,7,3) 122.8676 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 118.5662 calculate D2E/DX2 analytically ! ! A12 A(3,7,8) 118.5662 calculate D2E/DX2 analytically ! ! A13 A(1,9,5) 122.8598 calculate D2E/DX2 analytically ! ! A14 A(1,9,10) 118.5542 calculate D2E/DX2 analytically ! ! A15 A(5,9,10) 118.586 calculate D2E/DX2 analytically ! ! A16 A(3,11,5) 122.8755 calculate D2E/DX2 analytically ! ! A17 A(3,11,12) 118.5569 calculate D2E/DX2 analytically ! ! A18 A(5,11,12) 118.5677 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,3) -179.9822 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) -0.0015 calculate D2E/DX2 analytically ! ! D3 D(9,1,7,3) 0.0054 calculate D2E/DX2 analytically ! ! D4 D(9,1,7,8) 179.9861 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,5) 179.9895 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,10) -0.0156 calculate D2E/DX2 analytically ! ! D7 D(7,1,9,5) 0.0018 calculate D2E/DX2 analytically ! ! D8 D(7,1,9,10) 179.9968 calculate D2E/DX2 analytically ! ! D9 D(4,3,7,1) 179.9825 calculate D2E/DX2 analytically ! ! D10 D(4,3,7,8) 0.0018 calculate D2E/DX2 analytically ! ! D11 D(11,3,7,1) -0.0057 calculate D2E/DX2 analytically ! ! D12 D(11,3,7,8) -179.9864 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,5) -179.9896 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 0.0154 calculate D2E/DX2 analytically ! ! D15 D(7,3,11,5) -0.0014 calculate D2E/DX2 analytically ! ! D16 D(7,3,11,12) -179.9964 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,1) -179.9892 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,10) 0.0159 calculate D2E/DX2 analytically ! ! D19 D(11,5,9,1) -0.0083 calculate D2E/DX2 analytically ! ! D20 D(11,5,9,10) 179.9968 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,3) 179.989 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,12) -0.016 calculate D2E/DX2 analytically ! ! D23 D(9,5,11,3) 0.0081 calculate D2E/DX2 analytically ! ! D24 D(9,5,11,12) -179.9969 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.803200 2.808790 0.055686 2 1 0 0.214777 3.843956 0.158419 3 5 0 0.802543 0.295910 0.057241 4 1 0 0.213886 -0.739000 0.161195 5 5 0 2.946410 1.551870 -0.319045 6 1 0 4.123668 1.551498 -0.525029 7 7 0 0.129045 1.552601 0.174417 8 1 0 -0.865465 1.552969 0.348810 9 7 0 2.211804 2.772740 -0.190992 10 1 0 2.708961 3.647160 -0.278574 11 7 0 2.211236 0.331431 -0.189499 12 1 0 2.708287 -0.543163 -0.276066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195142 0.000000 3 B 2.512881 3.597824 0.000000 4 H 3.597950 4.582957 1.195142 0.000000 5 B 2.512692 3.597701 2.513004 3.597972 0.000000 6 H 3.597710 4.582782 3.597973 4.582978 1.195143 7 N 1.430592 2.293014 1.430595 2.293210 2.860253 8 H 2.108898 2.540037 2.108900 2.540339 3.869937 9 N 1.430494 2.292969 2.860476 4.055617 1.430583 10 H 2.108676 2.539812 3.870152 5.065293 2.109090 11 N 2.860068 4.055210 1.430579 2.293080 1.430641 12 H 3.869756 5.064897 2.108791 2.539997 2.108960 6 7 8 9 10 6 H 0.000000 7 N 4.055396 0.000000 8 H 5.065081 1.009684 0.000000 9 N 2.293085 2.441341 3.353924 0.000000 10 H 2.540460 3.353855 4.189960 1.009676 0.000000 11 N 2.293151 2.441149 3.353806 2.441310 3.354061 12 H 2.540254 3.353752 4.189981 3.353945 4.190324 11 12 11 N 0.000000 12 H 1.009688 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 5 0 0.678582 -1.282174 0.000011 2 1 0 1.237533 -2.338554 -0.000244 3 5 0 -1.449934 0.053486 0.000007 4 1 0 -2.644259 0.097670 -0.000245 5 5 0 0.771284 1.228807 0.000064 6 1 0 1.406587 2.241109 -0.000151 7 7 0 -0.749277 -1.193784 0.000079 8 1 0 -1.285950 -2.049029 -0.000117 9 7 0 1.408597 -0.051974 -0.000014 10 1 0 2.417574 -0.089521 -0.000012 11 7 0 -0.659257 1.245705 -0.000013 12 1 0 -1.131578 2.138107 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2694405 5.2683615 2.6344505 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7512537833 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Borazine\Borazine_ALF_I.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=27462484. SCF Done: E(RB3LYP) = -242.684597711 A.U. after 1 cycles Convg = 0.7383D-09 -V/T = 2.0096 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27181057. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 2.55D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.76D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.60D-05 1.68D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 3.66D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.35D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.66D-14 4.03D-08. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -14.31546 -14.31546 -6.74681 -6.74680 Alpha occ. eigenvalues -- -6.74678 -0.88857 -0.83518 -0.83515 -0.55138 Alpha occ. eigenvalues -- -0.52457 -0.52455 -0.43407 -0.43403 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36134 -0.31992 -0.31990 -0.27595 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02422 0.02424 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12498 0.16899 0.19641 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28697 0.34559 0.34562 Alpha virt. eigenvalues -- 0.42107 0.45504 0.45506 0.47907 0.47912 Alpha virt. eigenvalues -- 0.50091 0.55308 0.55310 0.63685 0.67019 Alpha virt. eigenvalues -- 0.76385 0.76394 0.79017 0.79018 0.83799 Alpha virt. eigenvalues -- 0.83802 0.87420 0.88031 0.88499 0.88907 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07212 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11089 1.12894 1.20961 1.20968 1.24712 Alpha virt. eigenvalues -- 1.24715 1.30849 1.30853 1.31030 1.42166 Alpha virt. eigenvalues -- 1.42175 1.49848 1.66277 1.74479 1.74480 Alpha virt. eigenvalues -- 1.80264 1.80274 1.84799 1.84807 1.91406 Alpha virt. eigenvalues -- 1.93274 1.93285 1.98909 2.14872 2.14879 Alpha virt. eigenvalues -- 2.29927 2.32503 2.33073 2.33080 2.34717 Alpha virt. eigenvalues -- 2.34719 2.35665 2.37696 2.37701 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49605 2.49613 2.59837 2.59840 Alpha virt. eigenvalues -- 2.71122 2.71129 2.73531 2.90038 2.90047 Alpha virt. eigenvalues -- 2.90131 3.11336 3.14800 3.14805 3.15225 Alpha virt. eigenvalues -- 3.44209 3.44219 3.56579 3.62922 3.62927 Alpha virt. eigenvalues -- 4.02045 4.16625 4.16636 4.31311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477746 0.383116 -0.009019 0.002907 -0.009019 0.002909 2 H 0.383116 0.779675 0.002909 -0.000098 0.002910 -0.000098 3 B -0.009019 0.002909 3.477814 0.383125 -0.009030 0.002908 4 H 0.002907 -0.000098 0.383125 0.779581 0.002907 -0.000098 5 B -0.009019 0.002910 -0.009030 0.002907 3.477657 0.383121 6 H 0.002909 -0.000098 0.002908 -0.000098 0.383121 0.779618 7 N 0.460181 -0.037335 0.460210 -0.037315 -0.017036 -0.000062 8 H -0.030038 -0.003446 -0.030046 -0.003445 0.000832 0.000008 9 N 0.460232 -0.037339 -0.017050 -0.000062 0.460209 -0.037328 10 H -0.030060 -0.003446 0.000832 0.000008 -0.030036 -0.003444 11 N -0.017056 -0.000062 0.460196 -0.037328 0.460148 -0.037329 12 H 0.000833 0.000008 -0.030055 -0.003445 -0.030035 -0.003444 7 8 9 10 11 12 1 B 0.460181 -0.030038 0.460232 -0.030060 -0.017056 0.000833 2 H -0.037335 -0.003446 -0.037339 -0.003446 -0.000062 0.000008 3 B 0.460210 -0.030046 -0.017050 0.000832 0.460196 -0.030055 4 H -0.037315 -0.003445 -0.000062 0.000008 -0.037328 -0.003445 5 B -0.017036 0.000832 0.460209 -0.030036 0.460148 -0.030035 6 H -0.000062 0.000008 -0.037328 -0.003444 -0.037329 -0.003444 7 N 6.334893 0.356225 -0.026616 0.002241 -0.026655 0.002242 8 H 0.356225 0.455235 0.002241 -0.000107 0.002243 -0.000108 9 N -0.026616 0.002241 6.334682 0.356225 -0.026596 0.002240 10 H 0.002241 -0.000107 0.356225 0.455234 0.002241 -0.000107 11 N -0.026655 0.002243 -0.026596 0.002241 6.334950 0.356208 12 H 0.002242 -0.000108 0.002240 -0.000107 0.356208 0.455265 Mulliken atomic charges: 1 1 B 0.307267 2 H -0.086792 3 B 0.307204 4 H -0.086739 5 B 0.307371 6 H -0.086761 7 N -0.470974 8 H 0.250406 9 N -0.470840 10 H 0.250419 11 N -0.470960 12 H 0.250397 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220475 3 B 0.220466 5 B 0.220611 7 N -0.220568 9 N -0.220420 11 N -0.220563 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.837923 2 H -0.206489 3 B 0.838060 4 H -0.206409 5 B 0.838138 6 H -0.206474 7 N -0.820331 8 H 0.188937 9 N -0.820622 10 H 0.189021 11 N -0.820647 12 H 0.188893 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.631434 2 H 0.000000 3 B 0.631651 4 H 0.000000 5 B 0.631664 6 H 0.000000 7 N -0.631394 8 H 0.000000 9 N -0.631601 10 H 0.000000 11 N -0.631755 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 476.2367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0001 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2447 YY= -33.2472 ZZ= -36.8212 XY= -0.0004 XZ= 0.0004 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1930 YY= 1.1905 ZZ= -2.3835 XY= -0.0004 XZ= 0.0004 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3118 YYY= 1.5891 ZZZ= 0.0003 XYY= -14.3095 XXY= -1.5915 XXZ= 0.0006 XZZ= 0.0008 YZZ= 0.0001 YYZ= -0.0003 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8871 YYYY= -303.8560 ZZZZ= -36.6047 XXXY= -0.0086 XXXZ= -0.0011 YYYX= 0.0045 YYYZ= 0.0014 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -101.2916 XXZZ= -61.7579 YYZZ= -61.7491 XXYZ= 0.0008 YYXZ= 0.0023 ZZXY= 0.0001 N-N= 1.977512537833D+02 E-N=-9.595047205427D+02 KE= 2.403803550036D+02 Exact polarizability: 62.445 0.000 62.442 0.000 0.000 27.640 Approx polarizability: 84.823 0.000 84.817 0.000 0.000 40.290 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.2213 -0.0012 -0.0007 -0.0006 8.2077 9.4691 Low frequencies --- 288.6131 290.4743 404.3232 DSYEVD returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 1117245 trying DSYEV. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 288.6131 290.4742 404.3227 Red. masses -- 2.9296 2.9268 1.9272 Frc consts -- 0.1438 0.1455 0.1856 IR Inten -- 0.0000 0.0000 23.7489 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 2 1 0.00 0.00 0.64 0.00 0.00 -0.28 0.00 0.00 0.53 3 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 4 1 0.00 0.00 -0.08 0.00 0.00 0.69 0.00 0.00 0.53 5 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 6 1 0.00 0.00 -0.56 0.00 0.00 -0.42 0.00 0.00 0.53 7 7 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 -0.13 8 1 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.16 9 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 10 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 11 7 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.13 12 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 525.1505 525.2421 708.6598 Red. masses -- 6.4536 6.4510 1.1571 Frc consts -- 1.0486 1.0486 0.3424 IR Inten -- 0.6323 0.6374 0.0027 Atom AN X Y Z X Y Z X Y Z 1 5 0.17 -0.32 0.00 0.12 0.05 0.00 0.00 0.00 0.04 2 1 0.17 -0.31 0.00 -0.22 -0.13 0.00 0.00 0.00 -0.11 3 5 0.19 0.10 0.00 -0.31 0.08 0.00 0.00 0.00 0.00 4 1 0.18 -0.22 0.00 -0.31 -0.12 0.00 0.00 0.00 0.00 5 5 -0.19 -0.09 0.00 -0.11 -0.30 0.00 0.00 0.00 -0.05 6 1 0.10 -0.26 0.00 -0.27 -0.20 0.00 0.00 0.00 0.12 7 7 0.23 0.06 0.00 0.10 0.32 0.00 0.00 0.00 0.07 8 1 -0.04 0.23 0.00 0.24 0.22 0.00 0.00 0.00 -0.71 9 7 -0.20 -0.15 0.00 0.31 -0.10 0.00 0.00 0.00 0.00 10 1 -0.18 0.16 0.00 0.31 0.08 0.00 0.00 0.00 0.02 11 7 -0.17 0.32 0.00 -0.16 -0.08 0.00 0.00 0.00 -0.06 12 1 -0.17 0.32 0.00 0.15 0.09 0.00 0.00 0.00 0.68 7 8 9 A A A Frequencies -- 710.5325 731.9505 864.5463 Red. masses -- 1.1574 1.2612 7.4069 Frc consts -- 0.3443 0.3981 3.2618 IR Inten -- 0.1717 60.0044 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 -0.01 0.00 2 1 0.00 0.00 -0.07 0.00 0.00 0.08 0.01 -0.02 0.00 3 5 0.00 0.00 -0.06 0.00 0.00 -0.09 -0.01 0.00 0.00 4 1 0.00 0.00 0.14 0.00 0.00 0.07 -0.02 0.00 0.00 5 5 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.01 0.00 6 1 0.00 0.00 -0.06 0.00 0.00 0.08 0.01 0.02 0.00 7 7 0.00 0.00 -0.03 0.00 0.00 0.03 -0.22 -0.34 0.00 8 1 0.00 0.00 0.40 0.00 0.00 0.54 -0.22 -0.35 0.00 9 7 0.00 0.00 0.08 0.00 0.00 0.02 0.40 -0.01 0.00 10 1 0.00 0.00 -0.77 0.00 0.00 0.61 0.41 -0.01 0.00 11 7 0.00 0.00 -0.04 0.00 0.00 0.02 -0.19 0.36 0.00 12 1 0.00 0.00 0.45 0.00 0.00 0.55 -0.19 0.36 0.00 10 11 12 A A A Frequencies -- 927.8312 928.1620 937.2198 Red. masses -- 1.4789 1.4795 1.4553 Frc consts -- 0.7501 0.7510 0.7532 IR Inten -- 0.0265 0.0023 235.7147 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 0.10 2 1 0.00 0.00 -0.76 0.00 0.00 0.18 0.00 0.00 -0.49 3 5 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.10 4 1 0.00 0.00 0.21 0.00 0.00 -0.75 0.00 0.00 -0.49 5 5 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 0.10 6 1 0.00 0.00 0.53 0.00 0.00 0.56 0.00 0.00 -0.50 7 7 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 8 1 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.27 9 7 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.06 10 1 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 0.28 11 7 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 12 1 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.00 0.28 13 14 15 A A A Frequencies -- 944.6394 945.0075 945.0289 Red. masses -- 1.6632 1.8567 4.0122 Frc consts -- 0.8744 0.9769 2.1112 IR Inten -- 0.0040 0.0031 0.0008 Atom AN X Y Z X Y Z X Y Z 1 5 0.12 -0.02 0.00 -0.02 -0.04 0.00 -0.14 0.35 0.00 2 1 0.61 0.24 0.00 -0.18 -0.13 0.00 0.05 0.47 0.00 3 5 -0.10 0.09 0.00 0.19 0.06 0.00 0.22 -0.04 0.00 4 1 -0.09 0.55 0.00 0.21 0.45 0.00 0.23 -0.20 0.00 5 5 -0.04 -0.10 0.00 -0.15 -0.04 0.00 -0.11 -0.30 0.00 6 1 0.03 -0.15 0.00 -0.63 0.25 0.00 0.21 -0.52 0.00 7 7 -0.04 -0.08 0.00 -0.05 0.01 0.00 0.02 -0.03 0.00 8 1 -0.01 -0.11 0.00 -0.27 0.15 0.00 0.18 -0.11 0.00 9 7 -0.05 0.04 0.00 0.07 0.03 0.00 -0.05 -0.01 0.00 10 1 -0.05 0.25 0.00 0.08 0.21 0.00 -0.07 -0.08 0.00 11 7 0.06 -0.01 0.00 0.02 -0.08 0.00 -0.01 0.06 0.00 12 1 0.28 0.11 0.00 -0.05 -0.13 0.00 0.09 0.09 0.00 16 17 18 A A A Frequencies -- 1052.1297 1080.6385 1080.8662 Red. masses -- 1.0305 1.2582 1.2592 Frc consts -- 0.6721 0.8657 0.8667 IR Inten -- 0.0000 0.2028 0.2046 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.05 0.00 2 1 -0.43 -0.23 0.00 -0.46 -0.24 0.00 -0.01 0.05 0.00 3 5 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.02 0.02 0.00 4 1 0.02 0.49 0.00 -0.05 -0.25 0.00 -0.01 0.45 0.00 5 5 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.00 0.03 0.00 6 1 0.42 -0.26 0.00 -0.25 0.10 0.00 -0.36 0.26 0.00 7 7 0.02 -0.01 0.00 0.03 -0.05 0.00 0.08 -0.03 0.00 8 1 0.26 -0.16 0.00 0.25 -0.20 0.00 0.46 -0.27 0.00 9 7 0.00 0.02 0.00 -0.03 0.05 0.00 -0.02 -0.08 0.00 10 1 0.01 0.30 0.00 -0.02 0.30 0.00 -0.04 -0.54 0.00 11 7 -0.02 -0.01 0.00 0.08 0.04 0.00 -0.02 0.03 0.00 12 1 -0.27 -0.14 0.00 0.54 0.29 0.00 -0.03 0.03 0.00 19 20 21 A A A Frequencies -- 1245.7272 1314.0013 1400.1549 Red. masses -- 4.3115 1.4720 1.9450 Frc consts -- 3.9421 1.4974 2.2466 IR Inten -- 0.0001 0.0003 10.5149 Atom AN X Y Z X Y Z X Y Z 1 5 -0.25 -0.13 0.00 -0.01 -0.01 0.00 -0.18 -0.06 0.00 2 1 0.25 0.13 0.00 -0.22 -0.11 0.00 0.36 0.24 0.00 3 5 0.01 0.29 0.00 0.00 0.01 0.00 0.04 -0.16 0.00 4 1 -0.01 -0.29 0.00 0.01 0.25 0.00 0.08 0.37 0.00 5 5 0.24 -0.15 0.00 0.01 -0.01 0.00 0.02 0.08 0.00 6 1 -0.24 0.15 0.00 0.21 -0.13 0.00 0.10 0.06 0.00 7 7 0.12 -0.08 0.00 0.09 -0.06 0.00 0.04 0.07 0.00 8 1 0.33 -0.20 0.00 -0.43 0.27 0.00 0.11 0.03 0.00 9 7 0.01 0.15 0.00 0.00 0.11 0.00 0.05 -0.06 0.00 10 1 0.01 0.39 0.00 -0.02 -0.51 0.00 0.07 0.49 0.00 11 7 -0.13 -0.07 0.00 -0.10 -0.05 0.00 -0.07 0.00 0.00 12 1 -0.34 -0.18 0.00 0.45 0.24 0.00 0.48 0.29 0.00 22 23 24 A A A Frequencies -- 1400.5496 1492.2607 1492.5460 Red. masses -- 1.9481 4.2473 4.2394 Frc consts -- 2.2515 5.5726 5.5643 IR Inten -- 10.6223 494.4886 494.1714 Atom AN X Y Z X Y Z X Y Z 1 5 0.04 0.10 0.00 0.24 0.11 0.00 -0.06 0.16 0.00 2 1 -0.20 0.00 0.00 -0.21 -0.13 0.00 -0.11 0.16 0.00 3 5 -0.06 -0.12 0.00 0.16 0.10 0.00 -0.06 0.24 0.00 4 1 -0.07 0.28 0.00 0.18 -0.11 0.00 -0.09 -0.22 0.00 5 5 0.18 -0.10 0.00 0.21 0.03 0.00 -0.13 0.20 0.00 6 1 -0.38 0.26 0.00 -0.04 0.21 0.00 0.23 -0.01 0.00 7 7 0.07 -0.03 0.00 -0.18 0.02 0.00 0.16 -0.17 0.00 8 1 -0.51 0.33 0.00 0.26 -0.25 0.00 -0.44 0.22 0.00 9 7 -0.07 -0.04 0.00 -0.09 -0.11 0.00 0.03 -0.26 0.00 10 1 -0.06 0.37 0.00 -0.08 0.25 0.00 0.06 0.55 0.00 11 7 -0.01 0.08 0.00 -0.25 -0.12 0.00 0.02 -0.10 0.00 12 1 -0.25 -0.04 0.00 0.53 0.29 0.00 0.10 -0.05 0.00 25 26 27 A A A Frequencies -- 2639.5094 2639.7029 2649.5366 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5100 4.5107 4.5536 IR Inten -- 283.7420 283.7960 0.0525 Atom AN X Y Z X Y Z X Y Z 1 5 0.02 -0.03 0.00 -0.03 0.06 0.00 0.03 -0.05 0.00 2 1 -0.16 0.30 0.00 0.34 -0.65 0.00 -0.27 0.51 0.00 3 5 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 4 1 0.46 -0.02 0.00 0.67 -0.02 0.00 0.58 -0.02 0.00 5 5 -0.04 -0.07 0.00 0.01 0.00 0.00 0.03 0.05 0.00 6 1 0.43 0.69 0.00 -0.04 -0.06 0.00 -0.30 -0.48 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 3641.9867 3643.6990 3644.0518 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4151 8.4179 8.4195 IR Inten -- 0.9460 39.0079 39.6299 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.02 0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.00 8 1 -0.26 -0.41 0.00 0.18 0.29 0.00 0.43 0.68 0.00 9 7 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 10 1 0.53 -0.02 0.00 -0.61 0.02 0.00 0.58 -0.02 0.00 11 7 0.02 -0.04 0.00 0.02 -0.05 0.00 0.00 -0.01 0.00 12 1 -0.32 0.61 0.00 -0.33 0.63 0.00 -0.06 0.10 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.49200 342.56214 685.05414 X 0.99859 -0.05312 0.00000 Y 0.05312 0.99859 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25289 0.25284 0.12643 Rotational constants (GHZ): 5.26944 5.26836 2.63445 Zero-point vibrational energy 245801.1 (Joules/Mol) 58.74788 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.25 417.93 581.73 755.57 755.71 (Kelvin) 1019.60 1022.30 1053.11 1243.89 1334.94 1335.42 1348.45 1359.12 1359.65 1359.68 1513.78 1554.80 1555.12 1792.32 1890.55 2014.51 2015.08 2147.03 2147.44 3797.66 3797.94 3812.09 5240.00 5242.46 5242.97 Zero-point correction= 0.093621 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099776 Thermal correction to Gibbs Free Energy= 0.065495 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585766 Sum of electronic and thermal Enthalpies= -242.584822 Sum of electronic and thermal Free Energies= -242.619103 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.444 72.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.482 7.169 Vibration 1 0.685 1.695 1.482 Vibration 2 0.686 1.691 1.471 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.749208D-30 -30.125398 -69.366291 Total V=0 0.865062D+13 12.937047 29.788652 Vib (Bot) 0.257241D-42 -42.589660 -98.066316 Vib (Bot) 1 0.663094D+00 -0.178425 -0.410838 Vib (Bot) 2 0.658178D+00 -0.181656 -0.418279 Vib (Bot) 3 0.439428D+00 -0.357112 -0.822282 Vib (Bot) 4 0.305913D+00 -0.514402 -1.184455 Vib (Bot) 5 0.305834D+00 -0.514515 -1.184714 Vib (V=0) 0.297019D+01 0.472785 1.088627 Vib (V=0) 1 0.133048D+01 0.124008 0.285538 Vib (V=0) 2 0.132656D+01 0.122726 0.282588 Vib (V=0) 3 0.116566D+01 0.066570 0.153283 Vib (V=0) 4 0.108616D+01 0.035894 0.082648 Vib (V=0) 5 0.108612D+01 0.035877 0.082610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101485D+06 5.006404 11.527671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000060306 0.000008939 0.000025701 2 1 -0.000001481 0.000004675 -0.000007462 3 5 0.000019275 0.000035797 0.000010750 4 1 -0.000007838 0.000007791 -0.000006055 5 5 0.000008779 -0.000028858 0.000025949 6 1 -0.000006130 -0.000004978 -0.000010151 7 7 -0.000028199 -0.000019960 0.000007043 8 1 -0.000012656 0.000001085 -0.000002343 9 7 0.000014591 -0.000040551 -0.000019238 10 1 0.000034271 -0.000003820 -0.000003461 11 7 0.000019772 0.000041863 -0.000019893 12 1 0.000019923 -0.000001984 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060306 RMS 0.000021024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072498 RMS 0.000018487 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00985 0.01062 0.01070 0.01221 0.01228 Eigenvalues --- 0.01419 0.02980 0.02989 0.03413 0.08788 Eigenvalues --- 0.09153 0.09160 0.10675 0.11340 0.11342 Eigenvalues --- 0.15830 0.15841 0.16570 0.24416 0.24421 Eigenvalues --- 0.24765 0.26585 0.33623 0.33671 0.38178 Eigenvalues --- 0.38194 0.41645 0.47383 0.47393 0.47429 Angle between quadratic step and forces= 54.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015561 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25849 0.00000 0.00000 0.00000 0.00000 2.25849 R2 2.70343 0.00000 0.00000 0.00002 0.00002 2.70345 R3 2.70324 0.00007 0.00000 0.00018 0.00018 2.70342 R4 2.25849 0.00000 0.00000 0.00000 0.00000 2.25849 R5 2.70343 0.00000 0.00000 0.00000 0.00000 2.70343 R6 2.70340 0.00002 0.00000 0.00002 0.00002 2.70343 R7 2.25849 0.00000 0.00000 -0.00002 -0.00002 2.25848 R8 2.70341 -0.00001 0.00000 -0.00003 -0.00003 2.70338 R9 2.70352 -0.00006 0.00000 -0.00016 -0.00016 2.70336 R10 1.90803 0.00001 0.00000 0.00002 0.00002 1.90805 R11 1.90801 0.00001 0.00000 0.00004 0.00004 1.90805 R12 1.90803 0.00001 0.00000 0.00002 0.00002 1.90806 A1 2.11929 0.00001 0.00000 0.00009 0.00009 2.11939 A2 2.11936 0.00001 0.00000 0.00001 0.00001 2.11937 A3 2.04453 -0.00002 0.00000 -0.00010 -0.00010 2.04443 A4 2.11960 -0.00003 0.00000 -0.00019 -0.00019 2.11941 A5 2.11941 -0.00001 0.00000 -0.00001 -0.00001 2.11941 A6 2.04417 0.00004 0.00000 0.00020 0.00020 2.04437 A7 2.11941 0.00001 0.00000 0.00004 0.00004 2.11946 A8 2.11944 0.00000 0.00000 0.00003 0.00003 2.11947 A9 2.04433 -0.00001 0.00000 -0.00008 -0.00008 2.04426 A10 2.14444 -0.00003 0.00000 -0.00013 -0.00013 2.14431 A11 2.06937 0.00002 0.00000 0.00010 0.00010 2.06948 A12 2.06937 0.00002 0.00000 0.00003 0.00003 2.06940 A13 2.14431 0.00002 0.00000 0.00016 0.00016 2.14447 A14 2.06916 0.00002 0.00000 0.00018 0.00018 2.06934 A15 2.06972 -0.00004 0.00000 -0.00034 -0.00034 2.06938 A16 2.14458 0.00000 0.00000 -0.00005 -0.00005 2.14454 A17 2.06921 0.00001 0.00000 0.00012 0.00012 2.06933 A18 2.06940 -0.00002 0.00000 -0.00007 -0.00007 2.06932 D1 -3.14128 -0.00001 0.00000 -0.00031 -0.00031 -3.14159 D2 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D3 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D4 3.14135 0.00001 0.00000 0.00024 0.00024 3.14159 D5 3.14141 0.00000 0.00000 0.00018 0.00018 3.14159 D6 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D9 3.14129 0.00001 0.00000 0.00031 0.00031 -3.14159 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D12 -3.14135 -0.00001 0.00000 -0.00024 -0.00024 -3.14159 D13 -3.14141 0.00000 0.00000 -0.00018 -0.00018 3.14159 D14 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D17 -3.14140 0.00000 0.00000 -0.00019 -0.00019 -3.14159 D18 0.00028 -0.00001 0.00000 -0.00028 -0.00028 0.00000 D19 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D20 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D21 3.14140 0.00000 0.00000 0.00019 0.00019 -3.14159 D22 -0.00028 0.00001 0.00000 0.00028 0.00028 0.00000 D23 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D24 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-4.391525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1951 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4306 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4305 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1951 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4306 -DE/DX = 0.0 ! ! R6 R(3,11) 1.4306 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1951 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4306 -DE/DX = 0.0 ! ! R9 R(5,11) 1.4306 -DE/DX = -0.0001 ! ! R10 R(7,8) 1.0097 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0097 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0097 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.4265 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.4304 -DE/DX = 0.0 ! ! A3 A(7,1,9) 117.143 -DE/DX = 0.0 ! ! A4 A(4,3,7) 121.444 -DE/DX = 0.0 ! ! A5 A(4,3,11) 121.4335 -DE/DX = 0.0 ! ! A6 A(7,3,11) 117.1225 -DE/DX = 0.0 ! ! A7 A(6,5,9) 121.4335 -DE/DX = 0.0 ! ! A8 A(6,5,11) 121.4349 -DE/DX = 0.0 ! ! A9 A(9,5,11) 117.1316 -DE/DX = 0.0 ! ! A10 A(1,7,3) 122.8676 -DE/DX = 0.0 ! ! A11 A(1,7,8) 118.5662 -DE/DX = 0.0 ! ! A12 A(3,7,8) 118.5662 -DE/DX = 0.0 ! ! A13 A(1,9,5) 122.8598 -DE/DX = 0.0 ! ! A14 A(1,9,10) 118.5542 -DE/DX = 0.0 ! ! A15 A(5,9,10) 118.586 -DE/DX = 0.0 ! ! A16 A(3,11,5) 122.8755 -DE/DX = 0.0 ! ! A17 A(3,11,12) 118.5569 -DE/DX = 0.0 ! ! A18 A(5,11,12) 118.5677 -DE/DX = 0.0 ! ! D1 D(2,1,7,3) -179.9822 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -0.0015 -DE/DX = 0.0 ! ! D3 D(9,1,7,3) 0.0054 -DE/DX = 0.0 ! ! D4 D(9,1,7,8) 179.9861 -DE/DX = 0.0 ! ! D5 D(2,1,9,5) 179.9895 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) -0.0156 -DE/DX = 0.0 ! ! D7 D(7,1,9,5) 0.0018 -DE/DX = 0.0 ! ! D8 D(7,1,9,10) -180.0032 -DE/DX = 0.0 ! ! D9 D(4,3,7,1) -180.0175 -DE/DX = 0.0 ! ! D10 D(4,3,7,8) 0.0018 -DE/DX = 0.0 ! ! D11 D(11,3,7,1) -0.0057 -DE/DX = 0.0 ! ! D12 D(11,3,7,8) -179.9864 -DE/DX = 0.0 ! ! D13 D(4,3,11,5) 180.0104 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 0.0154 -DE/DX = 0.0 ! ! D15 D(7,3,11,5) -0.0014 -DE/DX = 0.0 ! ! D16 D(7,3,11,12) -179.9964 -DE/DX = 0.0 ! ! D17 D(6,5,9,1) -179.9892 -DE/DX = 0.0 ! ! D18 D(6,5,9,10) 0.0159 -DE/DX = 0.0 ! ! D19 D(11,5,9,1) -0.0083 -DE/DX = 0.0 ! ! D20 D(11,5,9,10) 179.9968 -DE/DX = 0.0 ! ! D21 D(6,5,11,3) -180.011 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) -0.016 -DE/DX = 0.0 ! ! D23 D(9,5,11,3) 0.0081 -DE/DX = 0.0 ! ! D24 D(9,5,11,12) 180.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RB3LYP|6-31G(d,p)|B3H6N3|ALF10|26-Feb-2013|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq| |Borazine||0,1|B,0.8032003103,2.8087904255,0.0556862361|H,0.2147768561 ,3.8439559435,0.1584190193|B,0.8025430547,0.2959102397,0.0572411537|H, 0.2138861283,-0.7390003763,0.1611948394|B,2.9464096608,1.5518696819,-0 .3190447787|H,4.1236681887,1.5514983834,-0.5250292966|N,0.1290451089,1 .5526012956,0.1744171486|H,-0.8654645906,1.5529692391,0.3488095366|N,2 .2118038884,2.7727402136,-0.1909924977|H,2.7089605963,3.6471601236,-0. 2785743637|N,2.2112357111,0.3314310621,-0.1894991006|H,2.708287257,-0. 5431631016,-0.2760661465||Version=EM64W-G09RevC.01|State=1-A|HF=-242.6 845977|RMSD=7.383e-010|RMSF=2.102e-005|ZeroPoint=0.0936207|Thermal=0.0 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Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 12:54:37 2013.