Entering Link 1 = D:\G94W\l1.exe PID= 208. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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. --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 94, Revision E.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ********************************************* Gaussian 94: x86-Win32-G94RevD.5 23-Nov-1996 23-Dec-1997 ********************************************* %chk=three ----------------------- #RHF/6-311G** B3LYP OPT ----------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=4,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1/3(-5); 2/9=110/2; 3/5=4,6=6,7=101,11=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------- HCN BH3 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H B 1 R2 H 2 R3 1 A3 H 2 R4 1 A4 3 D4 0 N 2 R5 1 A5 3 D5 0 C 5 R6 2 A6 1 D6 0 H 6 R7 5 A7 2 D7 0 Variables: R2 1.20416 R3 1.20428 R4 1.20429 R5 1.59337 R6 1.16125 R7 1.06765 A3 114.40062 A4 114.40681 A5 103.93601 A6 179.99419 A7 179.99591 D4 134.72656 D5 -112.63764 D6 -53.55912 D7 100.39664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2042 estimate D2E/DX2 ! ! R2 R(3,2) 1.2043 estimate D2E/DX2 ! ! R3 R(4,2) 1.2043 estimate D2E/DX2 ! ! R4 R(5,2) 1.5934 estimate D2E/DX2 ! ! R5 R(6,5) 1.1612 estimate D2E/DX2 ! ! R6 R(7,6) 1.0677 estimate D2E/DX2 ! ! A1 A(1,2,3) 114.4006 estimate D2E/DX2 ! ! A2 A(1,2,4) 114.4068 estimate D2E/DX2 ! ! A3 A(3,2,4) 114.3866 estimate D2E/DX2 ! ! A4 A(1,2,5) 103.936 estimate D2E/DX2 ! ! A5 A(3,2,5) 103.9285 estimate D2E/DX2 ! ! A6 A(4,2,5) 103.9246 estimate D2E/DX2 ! ! A7 L(2,5,6) 180.0034 estimate D2E/DX2 ! ! A8 L(2,5,6) 180.0048 estimate D2E/DX2 ! ! A9 L(5,6,7) 180.0028 estimate D2E/DX2 ! ! A10 L(5,6,7) 179.9969 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-06 Number of steps in this run= 26 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .000000 .000000 .000000 2 5 .000000 .000000 1.204162 3 1 1.096715 .000000 1.701668 4 1 -.771750 .779152 1.701789 5 7 -.595239 -1.427325 1.587906 6 6 -1.029142 -2.467537 1.867510 7 1 -1.428027 -3.423944 2.124529 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 B 1.204162 .000000 3 H 2.024465 1.204283 .000000 4 H 2.024540 1.204287 2.024411 .000000 5 N 2.216532 1.593369 2.216508 2.216454 .000000 6 C 3.261207 2.754615 3.261213 3.261089 1.161246 7 H 4.275077 3.822268 4.275106 4.274977 2.228899 6 7 6 C .000000 7 H 1.067653 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.682401 1.114158 -.353159 2 5 -1.392448 .000049 -.000037 3 1 -1.682396 -.251325 1.141470 4 1 -1.682243 -.863066 -.788300 5 7 .200922 -.000005 .000041 6 6 1.362167 -.000006 -.000014 7 1 2.429820 .000059 -.000027 ---------------------------------------------------------- Rotational constants (GHZ): 122.3512941 8.3237372 8.3236954 Isotopes: H-1,B-11,H-1,H-1,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.5357769939 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.320E-03 Projected INDO Guess. Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -120.103573870 A.U. after 13 cycles Convg = .5902E-08 -V/T = 2.0055 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41873 -10.28865 -6.69176 -.99435 -.66907 Alpha occ. eigenvalues -- -.59669 -.43882 -.43882 -.39741 -.29428 Alpha occ. eigenvalues -- -.29424 Alpha virt. eigenvalues -- -.04825 -.04825 .01531 .08688 .13259 Alpha virt. eigenvalues -- .16001 .16004 .16672 .23756 .23757 Alpha virt. eigenvalues -- .30023 .38148 .38150 .43818 .52737 Alpha virt. eigenvalues -- .52743 .55422 .56744 .59969 .65663 Alpha virt. eigenvalues -- .65664 .80530 .88060 .88061 1.06257 Alpha virt. eigenvalues -- 1.11188 1.11192 1.15022 1.20424 1.20426 Alpha virt. eigenvalues -- 1.22142 1.22144 1.30205 1.41047 1.58864 Alpha virt. eigenvalues -- 1.58870 1.71770 1.71772 1.72667 1.85712 Alpha virt. eigenvalues -- 1.94804 1.94808 2.00829 2.00837 2.11434 Alpha virt. eigenvalues -- 2.13093 2.13103 2.39322 2.49024 2.49433 Alpha virt. eigenvalues -- 2.49436 2.53854 2.53858 2.64015 2.64026 Alpha virt. eigenvalues -- 2.79043 2.90330 3.01665 3.01675 3.17147 Alpha virt. eigenvalues -- 3.67284 3.82377 3.82378 4.66464 14.61279 Alpha virt. eigenvalues -- 24.23144 35.67008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .722317 .409294 -.026758 -.026745 -.016999 -.003201 2 B .409294 3.654373 .409268 .409262 .279152 -.051314 3 H -.026758 .409268 .722367 -.026764 -.016995 -.003201 4 H -.026745 .409262 -.026764 .722377 -.017000 -.003200 5 N -.016999 .279152 -.016995 -.017000 6.156332 .759499 6 C -.003201 -.051314 -.003201 -.003200 .759499 4.741116 7 H -.000178 .001856 -.000178 -.000178 -.018057 .379452 7 1 H -.000178 2 B .001856 3 H -.000178 4 H -.000178 5 N -.018057 6 C .379452 7 H .407091 Total atomic charges: 1 1 H -.057730 2 B -.111891 3 H -.057738 4 H -.057752 5 N -.125932 6 C .180851 7 H .230192 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 B -.285111 3 H .000000 4 H .000000 5 N -.125932 6 C .411043 7 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 185.0099 Charge= .0000 electrons Dipole moment (Debye): X= 5.6904 Y= .0003 Z= -.0001 Tot= 5.6904 Quadrupole moment (Debye-Ang): XX= -16.2159 YY= -21.2024 ZZ= -21.2030 XY= -.0001 XZ= .0000 YZ= -.0002 Octapole moment (Debye-Ang**2): XXX= 38.9146 YYY= -.1453 ZZZ= -.1919 XYY= 6.1862 XXY= .0012 XXZ= -.0004 XZZ= 6.1870 YZZ= .1463 YYZ= .1922 XYZ= .0002 Hexadecapole moment (Debye-Ang**3): XXXX= -183.7190 YYYY= -37.8374 ZZZZ= -37.8384 XXXY= .0000 XXXZ= .0001 YYYX= .1425 YYYZ= -.0004 ZZZX= .1886 ZZZY= -.0006 XXYY= -47.0815 XXZZ= -47.0831 YYZZ= -12.6126 XXYZ= -.0006 YYXZ= -.1888 ZZXY= -.1438 N-N= 5.753577699385E+01 E-N=-3.933064738687E+02 KE= 1.194410486172E+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000272967 .000673061 -.000443469 2 5 -.003963181 -.009513281 .002623740 3 1 .000484720 .000676330 -.000093180 4 1 .000136643 .000823257 -.000099552 5 7 -.012864587 -.030844351 .008276765 6 6 .015545769 .037252918 -.010016269 7 1 .000387669 .000932066 -.000248034 ------------------------------------------------------------------- Cartesian Forces: Max .037252918 RMS .012014789 Internal Forces: Max .042630076 RMS .010872595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 .24364 R2 .00000 .24355 R3 .00000 .00000 .24355 R4 .00000 .00000 .00000 .24269 R5 .00000 .00000 .00000 .00000 1.26982 R6 .00000 .00000 .00000 .00000 .00000 A1 .00000 .00000 .00000 .00000 .00000 A2 .00000 .00000 .00000 .00000 .00000 A3 .00000 .00000 .00000 .00000 .00000 A4 .00000 .00000 .00000 .00000 .00000 A5 .00000 .00000 .00000 .00000 .00000 A6 .00000 .00000 .00000 .00000 .00000 A7 .00000 .00000 .00000 .00000 .00000 A8 .00000 .00000 .00000 .00000 .00000 A9 .00000 .00000 .00000 .00000 .00000 A10 .00000 .00000 .00000 .00000 .00000 R6 A1 A2 A3 A4 R6 .37528 A1 .00000 .16000 A2 .00000 .00000 .16000 A3 .00000 .00000 .00000 .16000 A4 .00000 .00000 .00000 .00000 .16000 A5 .00000 .00000 .00000 .00000 .00000 A6 .00000 .00000 .00000 .00000 .00000 A7 .00000 .00000 .00000 .00000 .00000 A8 .00000 .00000 .00000 .00000 .00000 A9 .00000 .00000 .00000 .00000 .00000 A10 .00000 .00000 .00000 .00000 .00000 A5 A6 A7 A8 A9 A5 .16000 A6 .00000 .16000 A7 .00000 .00000 .25000 A8 .00000 .00000 .00000 .25000 A9 .00000 .00000 .00000 .00000 .16000 A10 .00000 .00000 .00000 .00000 .00000 A10 A10 .16000 Eigenvalues --- .16000 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .24269 .24355 .24355 Eigenvalues --- .24364 .25000 .25000 .37528 1.26982 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.74169712E-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= .01692593 RMS(Int)= .00003037 Iteration 2 RMS(Cart)= .00002448 RMS(Int)= .00001876 Iteration 3 RMS(Cart)= .00000014 RMS(Int)= .00001876 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27554 .00044 .00000 .00181 .00181 2.27734 R2 2.27576 .00040 .00000 .00165 .00165 2.27741 R3 2.27577 .00040 .00000 .00164 .00164 2.27742 R4 3.01103 -.00820 .00000 -.03355 -.03355 2.97748 R5 2.19444 -.04263 .00000 -.03353 -.03353 2.16091 R6 2.01757 -.00104 .00000 -.00276 -.00276 2.01481 A1 1.99667 -.00080 .00000 -.00497 -.00500 1.99167 A2 1.99678 -.00082 .00000 -.00506 -.00509 1.99168 A3 1.99642 -.00079 .00000 -.00492 -.00495 1.99147 A4 1.81403 .00103 .00000 .00636 .00633 1.82035 A5 1.81389 .00105 .00000 .00651 .00648 1.82038 A6 1.81383 .00106 .00000 .00655 .00652 1.82035 A7 3.14165 -.00001 .00000 -.00003 -.00003 3.14162 A8 3.14168 .00000 .00000 .00001 .00001 3.14169 A9 3.14164 -.00001 .00000 -.00003 -.00003 3.14161 A10 3.14154 .00001 .00000 .00004 .00004 3.14158 Item Value Threshold Converged? Maximum Force .042630 .000450 NO RMS Force .010873 .000300 NO Maximum Displacement .035134 .001800 NO RMS Displacement .016937 .001200 NO Predicted change in Energy=-8.687015E-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .517089 1.239931 -1.536475 2 5 .514166 1.232825 -.331381 3 1 1.612907 1.240007 .163706 4 1 -.253916 2.018485 .163789 5 7 -.074431 -.178620 .048016 6 6 -.501710 -1.202942 .323330 7 1 -.900090 -2.158021 .580016 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 B 1.205119 .000000 3 H 2.022729 1.205153 .000000 4 H 2.022744 1.205157 2.022636 .000000 5 N 2.207440 1.575616 2.207486 2.207461 .000000 6 C 3.234881 2.719120 3.234979 3.234880 1.143505 7 H 4.246646 3.785314 4.246771 4.246644 2.209698 6 7 6 C .000000 7 H 1.066194 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.671988 1.165530 -.073131 2 5 -1.374382 .000028 -.000021 3 1 -1.672112 -.519496 1.045851 4 1 -1.671989 -.646114 -.972818 5 7 .201234 -.000007 .000048 6 6 1.344738 -.000004 -.000013 7 1 2.410932 .000014 -.000058 ---------------------------------------------------------- Rotational constants (GHZ): 122.5654113 8.5080691 8.5080295 Isotopes: H-1,B-11,H-1,H-1,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.1066696483 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.211E-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -120.104555117 A.U. after 11 cycles Convg = .6839E-08 -V/T = 2.0047 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000271950 .000652519 -.000232210 2 5 -.002580504 -.006186118 .001686251 3 1 .000319787 .000644947 -.000159250 4 1 .000236548 .000676760 -.000160073 5 7 .001759096 .004237104 -.001139477 6 6 -.000144703 -.000355275 .000093002 7 1 .000137825 .000330064 -.000088243 ------------------------------------------------------------------- Cartesian Forces: Max .006186118 RMS .001852215 Internal Forces: Max .004700837 RMS .001302097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.13E+00 RLast= 4.97E-02 DXMaxT set to 3.00E-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 .24356 R2 -.00008 .24348 R3 -.00008 -.00007 .24348 R4 .00160 .00149 .00147 .21243 R5 .00512 .00504 .00490 -.10331 1.39916 R6 .00017 .00016 .00016 -.00334 -.00691 A1 .00020 .00018 .00018 -.00370 -.01905 A2 .00020 .00018 .00018 -.00374 -.01899 A3 .00020 .00018 .00018 -.00364 -.01856 A4 -.00025 -.00023 -.00023 .00466 .02375 A5 -.00025 -.00023 -.00023 .00471 .02362 A6 -.00025 -.00023 -.00023 .00472 .02353 A7 .00000 .00000 .00000 -.00003 -.00010 A8 .00000 .00000 .00000 -.00001 -.00024 A9 .00000 .00000 .00000 -.00002 -.00008 A10 .00000 .00000 .00000 .00001 -.00004 R6 A1 A2 A3 A4 R6 .37496 A1 -.00047 .15963 A2 -.00047 -.00037 .15962 A3 -.00046 -.00036 -.00037 .15964 A4 .00059 .00047 .00047 .00046 .15941 A5 .00059 .00048 .00049 .00047 -.00060 A6 .00059 .00048 .00049 .00047 -.00061 A7 .00000 .00000 .00000 .00000 .00000 A8 .00000 .00000 .00000 .00000 .00000 A9 .00000 .00000 .00000 .00000 .00000 A10 .00000 .00000 .00000 .00000 .00000 A5 A6 A7 A8 A9 A5 .15938 A6 -.00062 .15938 A7 .00000 .00000 .25000 A8 .00000 .00000 .00000 .25000 A9 .00000 .00000 .00000 .00000 .16000 A10 .00000 .00000 .00000 .00000 .00000 A10 A10 .16000 Eigenvalues --- .15072 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .20736 .24355 .24355 Eigenvalues --- .24364 .25000 .25000 .37501 1.41029 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.18827849E-04. Quartic linear search produced a step of .11455. Iteration 1 RMS(Cart)= .00568589 RMS(Int)= .00003826 Iteration 2 RMS(Cart)= .00003046 RMS(Int)= .00002430 Iteration 3 RMS(Cart)= .00000019 RMS(Int)= .00002430 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27734 .00024 .00021 .00097 .00117 2.27852 R2 2.27741 .00023 .00019 .00094 .00113 2.27854 R3 2.27742 .00022 .00019 .00092 .00111 2.27852 R4 2.97748 -.00470 -.00384 -.01938 -.02322 2.95426 R5 2.16091 .00003 -.00384 .00166 -.00218 2.15873 R6 2.01481 -.00037 -.00032 -.00093 -.00125 2.01357 A1 1.99167 -.00078 -.00057 -.00507 -.00568 1.98598 A2 1.99168 -.00078 -.00058 -.00506 -.00568 1.98600 A3 1.99147 -.00076 -.00057 -.00494 -.00555 1.98592 A4 1.82035 .00099 .00072 .00640 .00709 1.82745 A5 1.82038 .00099 .00074 .00638 .00709 1.82747 A6 1.82035 .00098 .00075 .00636 .00707 1.82742 A7 3.14162 .00000 .00000 -.00002 -.00002 3.14160 A8 3.14169 -.00001 .00000 -.00004 -.00004 3.14165 A9 3.14161 .00000 .00000 -.00002 -.00003 3.14158 A10 3.14158 .00000 .00000 -.00001 .00000 3.14158 Item Value Threshold Converged? Maximum Force .004701 .000450 NO RMS Force .001302 .000300 NO Maximum Displacement .015731 .001800 NO RMS Displacement .005694 .001200 NO Predicted change in Energy=-6.955143E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .516215 1.237865 -1.534305 2 5 .509987 1.222840 -.328675 3 1 1.610570 1.237868 .163594 4 1 -.253801 2.015332 .163668 5 7 -.074046 -.177595 .047733 6 6 -.500873 -1.200890 .322771 7 1 -.898982 -2.155379 .579325 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 B 1.205740 .000000 3 H 2.020018 1.205752 .000000 4 H 2.020022 1.205743 2.019982 .000000 5 N 2.203356 1.563329 2.203382 2.203334 .000000 6 C 3.229663 2.705677 3.229717 3.229620 1.142349 7 H 4.240792 3.771210 4.240850 4.240738 2.207882 6 7 6 C .000000 7 H 1.065533 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -1.671079 1.164926 -.055683 2 5 -1.365017 .000007 -.000013 3 1 -1.671144 -.534276 1.036647 4 1 -1.671028 -.630685 -.981033 5 7 .198312 .000000 .000030 6 6 1.340660 .000001 -.000008 7 1 2.406193 -.000009 -.000027 ---------------------------------------------------------- Rotational constants (GHZ): 122.8927014 8.5757566 8.5757416 Isotopes: H-1,B-11,H-1,H-1,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2660182392 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.188E-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -120.104663581 A.U. after 8 cycles Convg = .9618E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000145621 .000350850 -.000137927 2 5 -.001414389 -.003397388 .000919795 3 1 .000188957 .000347309 -.000077839 4 1 .000114482 .000380642 -.000077650 5 7 .002192564 .005266435 -.001417038 6 6 -.001203373 -.002891189 .000775742 7 1 -.000023862 -.000056659 .000014917 ------------------------------------------------------------------- Cartesian Forces: Max .005266435 RMS .001688082 Internal Forces: Max .003289536 RMS .001087800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.56E+00 RLast= 2.82E-02 DXMaxT set to 3.00E-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 .24330 R2 -.00033 .24323 R3 -.00033 -.00032 .24323 R4 .00628 .00619 .00619 .12645 R5 .00140 .00190 .00212 -.01354 1.71047 R6 .00022 .00025 .00027 -.00276 .01922 A1 .00097 .00096 .00096 -.01798 -.00474 A2 .00098 .00096 .00096 -.01803 -.00473 A3 .00095 .00094 .00094 -.01759 -.00463 A4 -.00119 -.00118 -.00118 .02190 .00449 A5 -.00120 -.00118 -.00118 .02198 .00449 A6 -.00120 -.00118 -.00119 .02206 .00474 A7 .00000 .00000 .00000 -.00008 .00005 A8 .00001 .00001 .00001 -.00020 -.00020 A9 .00000 .00000 .00000 -.00006 .00004 A10 .00000 .00000 .00000 .00000 -.00003 R6 A1 A2 A3 A4 R6 .37669 A1 -.00042 .15726 A2 -.00042 -.00275 .15724 A3 -.00041 -.00268 -.00269 .15738 A4 .00040 .00333 .00334 .00326 .15595 A5 .00041 .00335 .00336 .00328 -.00406 A6 .00044 .00336 .00337 .00329 -.00408 A7 .00000 -.00001 -.00001 -.00001 .00002 A8 -.00001 -.00003 -.00003 -.00003 .00004 A9 .00000 -.00001 -.00001 -.00001 .00001 A10 .00000 .00000 .00000 .00000 .00000 A5 A6 A7 A8 A9 A5 .15592 A6 -.00410 .15588 A7 .00002 .00002 .25000 A8 .00004 .00004 .00000 .25000 A9 .00001 .00001 .00000 .00000 .16000 A10 .00000 .00000 .00000 .00000 .00000 A10 A10 .16000 Eigenvalues --- .08255 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .18231 .24355 .24356 Eigenvalues --- .24364 .25000 .25000 .37644 1.71095 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.58657597E-05. Quartic linear search produced a step of .91142. Iteration 1 RMS(Cart)= .00554967 RMS(Int)= .00005446 Iteration 2 RMS(Cart)= .00003303 RMS(Int)= .00004375 Iteration 3 RMS(Cart)= .00000022 RMS(Int)= .00004375 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27852 .00014 .00107 .00033 .00140 2.27992 R2 2.27854 .00014 .00103 .00036 .00139 2.27993 R3 2.27852 .00015 .00101 .00039 .00140 2.27992 R4 2.95426 -.00259 -.02116 -.00462 -.02578 2.92848 R5 2.15873 .00329 -.00199 .00361 .00161 2.16034 R6 2.01357 .00006 -.00114 .00101 -.00013 2.01344 A1 1.98598 -.00042 -.00518 -.00083 -.00609 1.97989 A2 1.98600 -.00042 -.00518 -.00085 -.00611 1.97989 A3 1.98592 -.00041 -.00506 -.00082 -.00596 1.97996 A4 1.82745 .00052 .00647 .00100 .00740 1.83485 A5 1.82747 .00052 .00646 .00103 .00743 1.83490 A6 1.82742 .00052 .00645 .00108 .00746 1.83488 A7 3.14160 .00000 -.00002 .00000 -.00002 3.14158 A8 3.14165 -.00001 -.00003 -.00001 -.00005 3.14161 A9 3.14158 .00000 -.00002 .00000 -.00002 3.14156 A10 3.14158 .00000 .00000 .00000 .00000 3.14158 Item Value Threshold Converged? Maximum Force .003290 .000450 NO RMS Force .001088 .000300 NO Maximum Displacement .015907 .001800 NO RMS Displacement .005557 .001200 NO Predicted change in Energy=-4.322574E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .516137 1.237660 -1.532581 2 5 .506453 1.214360 -.326364 3 1 1.609013 1.237615 .162957 4 1 -.252837 2.014105 .163008 5 7 -.072510 -.173851 .046724 6 6 -.499626 -1.197926 .321961 7 1 -.897680 -2.152362 .578514 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 B 1.206481 .000000 3 H 2.017233 1.206489 .000000 4 H 2.017228 1.206482 2.017281 .000000 5 N 2.198425 1.549684 2.198469 2.198452 .000000 6 C 3.225396 2.692887 3.225446 3.225417 1.143203 7 H 4.236490 3.758352 4.236524 4.236498 2.208667 6 7 6 C .000000 7 H 1.065464 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.670295 -.044876 1.163786 2 5 1.355396 -.000002 -.000010 3 1 1.670341 1.030322 -.543017 4 1 1.670310 -.985462 -.620733 5 7 -.194289 .000006 .000003 6 6 -1.337492 -.000004 .000003 7 1 -2.402956 .000004 -.000030 ---------------------------------------------------------- Rotational constants (GHZ): 123.2292556 8.6405364 8.6405160 Isotopes: H-1,B-11,H-1,H-1,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3982149074 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.171E-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -120.104712167 A.U. after 12 cycles Convg = .1221E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 .000021101 .000051733 -.000023824 2 5 -.000043730 -.000108743 .000026111 3 1 .000032065 .000050950 -.000008286 4 1 .000014208 .000059726 -.000008097 5 7 .000564261 .001358319 -.000363686 6 6 -.000560233 -.001346584 .000361323 7 1 -.000027671 -.000065400 .000016460 ------------------------------------------------------------------- Cartesian Forces: Max .001358319 RMS .000467228 Internal Forces: Max .001575452 RMS .000396968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.12E+00 RLast= 3.08E-02 DXMaxT set to 3.00E-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 .24325 R2 -.00038 .24317 R3 -.00038 -.00038 .24317 R4 .00660 .00655 .00656 .13680 R5 -.00052 -.00045 -.00045 .01696 1.35724 R6 .00017 .00019 .00021 -.00122 .00202 A1 .00111 .00110 .00111 -.01826 .00077 A2 .00112 .00111 .00111 -.01833 .00078 A3 .00109 .00108 .00109 -.01796 .00073 A4 -.00135 -.00135 -.00135 .02205 -.00105 A5 -.00136 -.00135 -.00135 .02210 -.00110 A6 -.00136 -.00135 -.00136 .02221 -.00110 A7 .00000 .00000 .00000 -.00001 .00004 A8 .00002 .00002 .00002 -.00028 -.00004 A9 .00000 .00000 .00000 -.00003 .00002 A10 .00000 .00000 .00000 .00001 -.00001 R6 A1 A2 A3 A4 R6 .37626 A1 -.00012 .15698 A2 -.00013 -.00303 .15695 A3 -.00013 -.00297 -.00298 .15708 A4 .00005 .00364 .00366 .00358 .15562 A5 .00006 .00366 .00367 .00359 -.00440 A6 .00009 .00368 .00369 .00361 -.00443 A7 .00001 .00000 .00000 .00000 .00000 A8 -.00001 -.00004 -.00004 -.00004 .00005 A9 .00000 -.00001 -.00001 -.00001 .00001 A10 .00000 .00000 .00000 .00000 .00000 A5 A6 A7 A8 A9 A5 .15559 A6 -.00444 .15553 A7 .00000 .00000 .25000 A8 .00005 .00005 .00000 .25000 A9 .00001 .00001 .00000 .00000 .16000 A10 .00000 .00000 .00000 .00000 .00000 A10 A10 .16000 Eigenvalues --- .08663 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .18646 .24355 .24359 Eigenvalues --- .24367 .25000 .25000 .37626 1.35748 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.90356231E-06. Quartic linear search produced a step of .04199. Iteration 1 RMS(Cart)= .00066853 RMS(Int)= .00000114 Iteration 2 RMS(Cart)= .00000027 RMS(Int)= .00000112 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27992 .00003 .00006 .00007 .00013 2.28004 R2 2.27993 .00003 .00006 .00007 .00013 2.28006 R3 2.27992 .00003 .00006 .00007 .00013 2.28005 R4 2.92848 .00006 -.00108 .00094 -.00015 2.92833 R5 2.16034 .00158 .00007 .00110 .00116 2.16150 R6 2.01344 .00007 -.00001 .00019 .00019 2.01362 A1 1.97989 -.00006 -.00026 -.00021 -.00047 1.97943 A2 1.97989 -.00006 -.00026 -.00021 -.00047 1.97942 A3 1.97996 -.00006 -.00025 -.00022 -.00047 1.97949 A4 1.83485 .00007 .00031 .00026 .00057 1.83542 A5 1.83490 .00007 .00031 .00025 .00056 1.83546 A6 1.83488 .00008 .00031 .00026 .00057 1.83546 A7 3.14158 .00000 .00000 .00001 .00001 3.14159 A8 3.14161 .00000 .00000 -.00001 -.00001 3.14160 A9 3.14156 .00000 .00000 .00001 .00001 3.14157 A10 3.14158 .00000 .00000 .00000 .00000 3.14158 Item Value Threshold Converged? Maximum Force .001575 .000450 NO RMS Force .000397 .000300 NO Maximum Displacement .001315 .001800 YES RMS Displacement .000668 .001200 YES Predicted change in Energy=-1.029390E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .516277 1.237973 -1.532552 2 5 .506330 1.214043 -.326283 3 1 1.609048 1.237927 .162822 4 1 -.252614 2.014360 .162867 5 7 -.072610 -.174093 .046794 6 6 -.499948 -1.198724 .322175 7 1 -.898032 -2.153254 .578742 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 B 1.206547 .000000 3 H 2.017038 1.206558 .000000 4 H 2.017031 1.206553 2.017086 .000000 5 N 2.198874 1.549606 2.198917 2.198909 .000000 6 C 3.226487 2.693426 3.226535 3.226525 1.143819 7 H 4.237717 3.758988 4.237752 4.237749 2.209382 6 7 6 C .000000 7 H 1.065563 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.671027 -.064846 1.162733 2 5 1.355454 .000001 -.000007 3 1 1.671072 1.039400 -.525190 4 1 1.671064 -.974557 -.637500 5 7 -.194152 .000000 -.000001 6 6 -1.337972 -.000002 .000003 7 1 -2.403534 .000012 -.000019 ---------------------------------------------------------- Rotational constants (GHZ): 123.2531645 8.6366702 8.6366495 Isotopes: H-1,B-11,H-1,H-1,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3837793484 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.174E-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. SCF Done: E(RB+HF-LYP) = -120.104713249 A.U. after 8 cycles Convg = .5468E-08 -V/T = 2.0046 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000000552 -.000000730 -.000001511 2 5 -.000001900 -.000005795 -.000000133 3 1 .000000355 -.000001784 .000002359 4 1 -.000000176 -.000001018 .000002274 5 7 .000011495 .000033324 -.000007886 6 6 -.000005080 -.000015071 .000003398 7 1 -.000004143 -.000008927 .000001500 ------------------------------------------------------------------- Cartesian Forces: Max .000033324 RMS .000009060 Internal Forces: Max .000026122 RMS .000007614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.05E+00 RLast= 1.76E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 .24325 R2 -.00037 .24320 R3 -.00036 -.00034 .24322 R4 .00667 .00662 .00663 .13624 R5 -.00194 -.00128 -.00081 .02006 1.33159 R6 .00009 .00013 .00017 -.00134 -.00614 A1 .00105 .00101 .00099 -.01860 -.00177 A2 .00106 .00101 .00099 -.01866 -.00151 A3 .00107 .00103 .00101 -.01828 .00047 A4 -.00132 -.00128 -.00125 .02250 .00019 A5 -.00129 -.00124 -.00121 .02255 .00212 A6 -.00130 -.00125 -.00122 .02266 .00151 A7 .00000 .00000 .00000 -.00001 -.00024 A8 .00005 .00005 .00005 -.00027 .00218 A9 .00000 .00000 .00000 -.00003 -.00011 A10 .00000 .00000 .00000 .00001 .00000 R6 A1 A2 A3 A4 R6 .37587 A1 -.00005 .15733 A2 -.00005 -.00269 .15730 A3 .00003 -.00271 -.00273 .15724 A4 -.00012 .00332 .00335 .00338 .15588 A5 -.00002 .00324 .00326 .00330 -.00403 A6 -.00002 .00328 .00330 .00334 -.00408 A7 -.00001 .00000 .00000 .00000 .00000 A8 .00009 -.00014 -.00014 -.00014 .00017 A9 .00000 .00000 .00000 .00000 .00000 A10 .00000 .00000 .00000 .00000 .00000 A5 A6 A7 A8 A9 A5 .15607 A6 -.00398 .15596 A7 .00000 .00000 .25000 A8 .00017 .00017 .00000 .25000 A9 .00000 .00000 .00000 .00000 .16000 A10 .00000 .00000 .00000 .00000 .00000 A10 A10 .16000 Eigenvalues --- .08640 .15999 .16000 .16000 .16000 Eigenvalues --- .16000 .16000 .18801 .24355 .24361 Eigenvalues --- .24375 .24999 .25000 .37583 1.33199 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of .01222. Iteration 1 RMS(Cart)= .00002425 RMS(Int)= .00000009 Iteration 2 RMS(Cart)= .00000019 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28004 .00000 .00000 .00001 .00001 2.28005 R2 2.28006 .00000 .00000 .00000 .00001 2.28007 R3 2.28005 .00000 .00000 .00000 .00000 2.28006 R4 2.92833 -.00001 .00000 -.00007 -.00007 2.92826 R5 2.16150 .00003 .00001 .00001 .00002 2.16152 R6 2.01362 .00001 .00000 .00002 .00003 2.01365 A1 1.97943 .00000 -.00001 .00002 .00001 1.97944 A2 1.97942 .00000 -.00001 .00002 .00001 1.97943 A3 1.97949 .00000 -.00001 .00000 .00000 1.97949 A4 1.83542 .00000 .00001 -.00001 .00000 1.83542 A5 1.83546 .00000 .00001 -.00002 -.00002 1.83545 A6 1.83546 .00000 .00001 -.00002 -.00001 1.83545 A7 3.14159 .00000 .00000 .00000 .00000 3.14159 A8 3.14160 .00000 .00000 -.00001 -.00001 3.14158 A9 3.14157 .00000 .00000 .00000 .00000 3.14157 A10 3.14158 .00000 .00000 .00000 .00000 3.14158 Item Value Threshold Converged? Maximum Force .000026 .000450 YES RMS Force .000008 .000300 YES Maximum Displacement .000056 .001800 YES RMS Displacement .000024 .001200 YES Predicted change in Energy=-8.309215E-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2065 -DE/DX = 0. ! ! R2 R(3,2) 1.2066 -DE/DX = 0. ! ! R3 R(4,2) 1.2066 -DE/DX = 0. ! ! R4 R(5,2) 1.5496 -DE/DX = 0. ! ! R5 R(6,5) 1.1438 -DE/DX = 0. ! ! R6 R(7,6) 1.0656 -DE/DX = 0. ! ! A1 A(1,2,3) 113.4127 -DE/DX = 0. ! ! A2 A(1,2,4) 113.4125 -DE/DX = 0. ! ! A3 A(3,2,4) 113.4164 -DE/DX = 0. ! ! A4 A(1,2,5) 105.1619 -DE/DX = 0. ! ! A5 A(3,2,5) 105.1642 -DE/DX = 0. ! ! A6 A(4,2,5) 105.1639 -DE/DX = 0. ! ! A7 L(2,5,6) 180. -DE/DX = 0. ! ! A8 L(2,5,6) 180.0001 -DE/DX = 0. ! ! A9 L(5,6,7) 179.9985 -DE/DX = 0. ! ! A10 L(5,6,7) 179.9992 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .516351 1.238144 -1.532600 2 5 .506404 1.214215 -.326332 3 1 1.609122 1.238098 .162773 4 1 -.252540 2.014531 .162818 5 7 -.072536 -.173921 .046745 6 6 -.499874 -1.198553 .322126 7 1 -.897958 -2.153082 .578694 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 B 1.206547 .000000 3 H 2.017038 1.206558 .000000 4 H 2.017031 1.206553 2.017086 .000000 5 N 2.198874 1.549606 2.198917 2.198909 .000000 6 C 3.226487 2.693426 3.226535 3.226525 1.143819 7 H 4.237717 3.758988 4.237752 4.237749 2.209382 6 7 6 C .000000 7 H 1.065563 .000000 Stoichiometry CH4BN Framework group C1[X(CH4BN)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 1.671027 -.064846 1.162733 2 5 1.355454 .000001 -.000007 3 1 1.671072 1.039400 -.525190 4 1 1.671064 -.974557 -.637500 5 7 -.194152 .000000 -.000001 6 6 -1.337972 -.000002 .000003 7 1 -2.403534 .000012 -.000019 ---------------------------------------------------------- Rotational constants (GHZ): 123.2531645 8.6366702 8.6366495 Isotopes: H-1,B-11,H-1,H-1,N-14,C-12,H-1 Standard basis: 6-311G(d,p) (5D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions 125 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3837793484 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41688 -10.28467 -6.68810 -1.00363 -.67126 Alpha occ. eigenvalues -- -.60445 -.44597 -.44597 -.39744 -.29197 Alpha occ. eigenvalues -- -.29196 Alpha virt. eigenvalues -- -.04396 -.04396 .01699 .08741 .13648 Alpha virt. eigenvalues -- .16134 .16135 .17343 .23683 .23684 Alpha virt. eigenvalues -- .30947 .38256 .38256 .44792 .52528 Alpha virt. eigenvalues -- .52529 .55447 .57099 .60313 .66265 Alpha virt. eigenvalues -- .66266 .82435 .88330 .88330 1.05229 Alpha virt. eigenvalues -- 1.10790 1.10791 1.16792 1.20252 1.20253 Alpha virt. eigenvalues -- 1.23512 1.23512 1.32202 1.41412 1.58200 Alpha virt. eigenvalues -- 1.58201 1.72048 1.72049 1.74402 1.87541 Alpha virt. eigenvalues -- 1.95416 1.95416 2.01890 2.01890 2.11641 Alpha virt. eigenvalues -- 2.14225 2.14229 2.40793 2.50172 2.50172 Alpha virt. eigenvalues -- 2.52888 2.54455 2.54456 2.65194 2.65196 Alpha virt. eigenvalues -- 2.79890 2.91611 3.03113 3.03116 3.15691 Alpha virt. eigenvalues -- 3.70181 3.83737 3.83737 4.71078 14.64315 Alpha virt. eigenvalues -- 24.28169 35.71473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .724315 .407348 -.026875 -.026879 -.016987 -.003679 2 B .407348 3.669703 .407351 .407353 .305665 -.060413 3 H -.026875 .407351 .724299 -.026867 -.016987 -.003678 4 H -.026879 .407353 -.026867 .724302 -.016989 -.003676 5 N -.016987 .305665 -.016987 -.016989 6.111953 .762120 6 C -.003679 -.060413 -.003678 -.003676 .762120 4.736764 7 H -.000182 .002072 -.000181 -.000181 -.017697 .380598 7 1 H -.000182 2 B .002072 3 H -.000181 4 H -.000181 5 N -.017697 6 C .380598 7 H .406194 Total atomic charges: 1 1 H -.057061 2 B -.139080 3 H -.057062 4 H -.057060 5 N -.111078 6 C .191963 7 H .229377 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 B -.310263 3 H .000000 4 H .000000 5 N -.111078 6 C .421341 7 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 180.8120 Charge= .0000 electrons Dipole moment (Debye): X= -5.7035 Y= .0000 Z= .0000 Tot= 5.7035 Quadrupole moment (Debye-Ang): XX= -16.4416 YY= -21.1237 ZZ= -21.1237 XY= .0000 XZ= .0001 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= -38.2210 YYY= -.0420 ZZZ= -.2493 XYY= -6.1708 XXY= .0001 XXZ= -.0002 XZZ= -6.1708 YZZ= .0421 YYZ= .2493 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -179.5384 YYYY= -37.7032 ZZZZ= -37.7022 XXXY= -.0003 XXXZ= .0007 YYYX= -.0397 YYYZ= .0000 ZZZX= -.2352 ZZZY= .0000 XXYY= -45.8294 XXZZ= -45.8293 YYZZ= -12.5676 XXYZ= .0000 YYXZ= .2355 ZZXY= .0397 N-N= 5.838377934838E+01 E-N=-3.950637933854E+02 KE= 1.195540807355E+02 Final structure in terms of initial Z-matrix: H B,1,R2 H,2,R3,1,A3 H,2,R4,1,A4,3,D4,0 N,2,R5,1,A5,3,D5,0 C,5,R6,2,A6,1,D6,0 H,6,R7,5,A7,2,D7,0 Variables: R2=1.20654689 R3=1.20655812 R4=1.20655285 R5=1.54960634 R6=1.14381922 R7=1.06556269 A3=113.41270864 A4=113.41251669 A5=105.16186253 A6=179.99986576 A7=179.99831984 D4=131.25490869 D5=-114.37277184 D6=-87.37883685 D7=-121.16656364 1|1|GINC-UNK|FOpt|RB3LYP|6-311G(d,p)|C1H4B1N1|PCUSER|23-Dec-1997|0||#R HF/6-311G** B3LYP OPT||HCN BH3||0,1|H,0.5163507786,1.2381441931,-1.532 6004519|B,0.506403645,1.2142150063,-0.3263318839|H,1.6091221695,1.2380 982271,0.1627733696|H,-0.2525402714,2.014531199,0.1628183033|N,-0.0725 356966,-0.1739213542,0.0467451678|C,-0.4998737723,-1.1985528689,0.3221 26409|H,-0.8979583919,-2.1530819575,0.5786935701||Version=x86-Win32-G9 4RevD.5|HF=-120.1047132|RMSD=5.468e-009|RMSF=9.060e-006|Dipole=-0.8383 184,-2.0100765,0.5402544|PG=C01 [X(C1H4B1N1)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 52 minutes 26.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94