Entering Link 1 = D:\G94W\l1.exe PID= 232. 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 24-Dec-1997 ********************************************* %chk=four ---------------------------- #RHF/6-311+G(2d,p) 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=112,11=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=112,11=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=112,11=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 1.20655 R3 1.20656 R4 1.20655 R5 1.54961 R6 1.14382 R7 1.06556 A3 113.41271 A4 113.41252 A5 105.16186 A6 179.99987 A7 179.99832 D4 131.25491 D5 -114.37277 D6 -87.37884 D7 -121.16656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2065 estimate D2E/DX2 ! ! R2 R(3,2) 1.2066 estimate D2E/DX2 ! ! R3 R(4,2) 1.2066 estimate D2E/DX2 ! ! R4 R(5,2) 1.5496 estimate D2E/DX2 ! ! R5 R(6,5) 1.1438 estimate D2E/DX2 ! ! R6 R(7,6) 1.0656 estimate D2E/DX2 ! ! A1 A(1,2,3) 113.4127 estimate D2E/DX2 ! ! A2 A(1,2,4) 113.4125 estimate D2E/DX2 ! ! A3 A(3,2,4) 113.4164 estimate D2E/DX2 ! ! A4 A(1,2,5) 105.1619 estimate D2E/DX2 ! ! A5 A(3,2,5) 105.1642 estimate D2E/DX2 ! ! A6 A(4,2,5) 105.1639 estimate D2E/DX2 ! ! A7 L(2,5,6) 180. estimate D2E/DX2 ! ! A8 L(2,5,6) 180.0001 estimate D2E/DX2 ! ! A9 L(5,6,7) 179.9985 estimate D2E/DX2 ! ! A10 L(5,6,7) 179.9992 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 1.206547 3 1 1.107218 .000000 1.685975 4 1 -.730109 .832386 1.685969 5 7 -.617219 -1.362372 1.611841 6 6 -1.072812 -2.367986 1.911004 7 1 -1.497219 -3.304798 2.189724 ---------------------------------------------------------- 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 -.064835 1.162734 2 5 1.355454 .000000 -.000007 3 1 1.671072 1.039395 -.525200 4 1 1.671064 -.974563 -.637491 5 7 -.194152 .000000 -.000001 6 6 -1.337972 -.000002 .000003 7 1 -2.403534 .000012 -.000019 ---------------------------------------------------------- Rotational constants (GHZ): 123.2531650 8.6366702 8.6366495 Isotopes: H-1,B-11,H-1,H-1,N-14,C-12,H-1 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 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. 105 basis functions 152 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3837792834 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.693E-04 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) = -120.108876363 A.U. after 13 cycles Convg = .6814E-08 -V/T = 2.0047 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41726 -10.28541 -6.68827 -1.00349 -.67244 Alpha occ. eigenvalues -- -.60520 -.44626 -.44626 -.39850 -.29289 Alpha occ. eigenvalues -- -.29289 Alpha virt. eigenvalues -- -.05359 -.05359 -.01328 .01000 .04642 Alpha virt. eigenvalues -- .04750 .04750 .07525 .07526 .08565 Alpha virt. eigenvalues -- .13243 .16750 .16751 .17413 .18862 Alpha virt. eigenvalues -- .18867 .21217 .25472 .27218 .36271 Alpha virt. eigenvalues -- .36272 .36300 .44507 .47328 .47330 Alpha virt. eigenvalues -- .51007 .51008 .54564 .54565 .57390 Alpha virt. eigenvalues -- .57390 .59821 .62977 .67405 .77097 Alpha virt. eigenvalues -- .77098 .81258 .82122 .82197 .82200 Alpha virt. eigenvalues -- .92038 .95528 .95528 1.18670 1.20155 Alpha virt. eigenvalues -- 1.20155 1.27570 1.41079 1.41079 1.41356 Alpha virt. eigenvalues -- 1.58091 1.64699 1.64701 1.71485 1.87124 Alpha virt. eigenvalues -- 1.87126 1.92777 1.92777 2.03766 2.12694 Alpha virt. eigenvalues -- 2.12695 2.19068 2.19072 2.32938 2.48495 Alpha virt. eigenvalues -- 2.48495 2.51604 2.60201 2.70436 2.70437 Alpha virt. eigenvalues -- 2.76259 2.76260 2.77069 2.99119 3.16280 Alpha virt. eigenvalues -- 3.16280 3.19054 3.19055 3.36557 3.51282 Alpha virt. eigenvalues -- 3.51284 3.57611 3.96095 3.97681 3.97682 Alpha virt. eigenvalues -- 4.79136 4.79136 4.90653 5.18582 5.18583 Alpha virt. eigenvalues -- 5.87126 14.96483 24.22740 35.63604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .724490 .424955 -.026577 -.026579 -.029091 -.008965 2 B .424955 3.708701 .424919 .424936 .129255 -.088929 3 H -.026577 .424919 .724474 -.026577 -.028997 -.009013 4 H -.026579 .424936 -.026577 .724480 -.028983 -.009045 5 N -.029091 .129255 -.028997 -.028983 6.368605 .514396 6 C -.008965 -.088929 -.009013 -.009045 .514396 5.283092 7 H -.000135 -.001385 -.000135 -.000135 -.033016 .429745 7 1 H -.000135 2 B -.001385 3 H -.000135 4 H -.000135 5 N -.033016 6 C .429745 7 H .404871 Total atomic charges: 1 1 H -.058099 2 B -.022452 3 H -.058094 4 H -.058096 5 N .107831 6 C -.111280 7 H .200190 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 B -.196741 3 H .000000 4 H .000000 5 N .107831 6 C .088910 7 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 180.8807 Charge= .0000 electrons Dipole moment (Debye): X= -5.6703 Y= .0000 Z= .0000 Tot= 5.6703 Quadrupole moment (Debye-Ang): XX= -16.3123 YY= -21.2346 ZZ= -21.2346 XY= .0000 XZ= .0001 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= -37.9682 YYY= -.0457 ZZZ= -.2711 XYY= -6.1379 XXY= .0001 XXZ= -.0001 XZZ= -6.1379 YZZ= .0458 YYZ= .2712 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -179.0593 YYYY= -38.5767 ZZZZ= -38.5759 XXXY= -.0003 XXXZ= .0007 YYYX= -.0463 YYYZ= .0001 ZZZX= -.2742 ZZZY= .0001 XXYY= -46.1832 XXZZ= -46.1834 YYZZ= -12.8588 XXYZ= .0000 YYXZ= .2744 ZZXY= .0463 N-N= 5.838377928337E+01 E-N=-3.950482406574E+02 KE= 1.195424538317E+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -.000040216 -.000088307 .000377151 2 5 -.000219115 -.000485270 .000142397 3 1 -.000363133 -.000088760 -.000111982 4 1 .000174002 -.000331480 -.000112075 5 7 -.002502515 -.005518311 .001643392 6 6 .003196930 .007054155 -.002099347 7 1 -.000245953 -.000542026 .000160463 ------------------------------------------------------------------- Cartesian Forces: Max .007054155 RMS .002235475 Internal Forces: Max .007407790 RMS .001888248 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 .24194 R2 .00000 .24193 R3 .00000 .00000 .24193 R4 .00000 .00000 .00000 .27685 R5 .00000 .00000 .00000 .00000 1.38996 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 .37797 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 .24193 .24193 .24194 Eigenvalues --- .25000 .25000 .27685 .37797 1.38996 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.74148580E-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= .00309427 RMS(Int)= .00000046 Iteration 2 RMS(Cart)= .00000044 RMS(Int)= .00000029 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 -.00038 .00000 -.00156 -.00156 2.27849 R2 2.28006 -.00038 .00000 -.00156 -.00156 2.27850 R3 2.28005 -.00038 .00000 -.00156 -.00156 2.27849 R4 2.92833 -.00113 .00000 -.00408 -.00408 2.92425 R5 2.16150 -.00741 .00000 -.00533 -.00533 2.15618 R6 2.01362 .00062 .00000 .00163 .00163 2.01525 A1 1.97943 .00011 .00000 .00069 .00069 1.98011 A2 1.97942 .00011 .00000 .00069 .00069 1.98011 A3 1.97949 .00011 .00000 .00067 .00067 1.98016 A4 1.83542 -.00013 .00000 -.00082 -.00082 1.83460 A5 1.83546 -.00013 .00000 -.00083 -.00083 1.83463 A6 1.83546 -.00013 .00000 -.00083 -.00083 1.83463 A7 3.14159 .00000 .00000 .00001 .00001 3.14160 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 .007408 .000450 NO RMS Force .001888 .000300 NO Maximum Displacement .006441 .001800 NO RMS Displacement .003094 .001200 NO Predicted change in Energy=-2.370466E-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .539037 1.189802 -1.559951 2 5 .539445 1.190708 -.354228 3 1 1.645737 1.189797 .125258 4 1 -.190726 2.021807 .125247 5 7 -.076919 -.169761 .050509 6 6 -.531382 -1.172899 .348932 7 1 -.956125 -2.110474 .627875 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 B 1.205723 .000000 3 H 2.016113 1.205732 .000000 4 H 2.016104 1.205725 2.016145 .000000 5 N 2.195767 1.547447 2.195798 2.195793 .000000 6 C 3.220557 2.688447 3.220591 3.220594 1.140999 7 H 4.232483 3.754872 4.232505 4.232519 2.207425 6 7 6 C .000000 7 H 1.066426 .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 1.667782 -.123648 1.157420 2 5 1.353382 .000003 -.000004 3 1 1.667813 1.064198 -.471608 4 1 1.667822 -.940539 -.685774 5 7 -.194065 -.000005 -.000004 6 6 -1.335064 -.000001 .000004 7 1 -2.401490 .000021 -.000012 ---------------------------------------------------------- Rotational constants (GHZ): 123.3669972 8.6662542 8.6662394 Isotopes: H-1,B-11,H-1,H-1,N-14,C-12,H-1 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 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. 105 basis functions 152 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.4771857842 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.680E-04 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) = -120.108901380 A.U. after 9 cycles Convg = .1478E-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 .000027871 .000059157 -.000001601 2 5 -.000191897 -.000422356 .000123662 3 1 .000006532 .000056595 -.000021542 4 1 .000038794 .000043390 -.000021628 5 7 -.000014335 -.000028659 .000009268 6 6 .000092231 .000200763 -.000060395 7 1 .000040804 .000091110 -.000027764 ------------------------------------------------------------------- Cartesian Forces: Max .000422356 RMS .000120841 Internal Forces: Max .000332653 RMS .000124404 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= 1.06E+00 RLast= 7.65E-03 DXMaxT set to 3.00E-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 .24214 R2 .00016 .24205 R3 .00016 .00012 .24206 R4 -.00198 -.00207 -.00207 .26528 R5 .00078 .00003 .00007 -.04574 1.34653 R6 -.00117 -.00110 -.00111 .00138 -.01707 A1 -.00063 -.00062 -.00062 -.00069 -.01099 A2 -.00062 -.00060 -.00061 -.00066 -.01073 A3 -.00068 -.00066 -.00066 -.00080 -.01185 A4 .00083 .00081 .00081 .00099 .01453 A5 .00074 .00072 .00073 .00078 .01286 A6 .00077 .00075 .00075 .00084 .01330 A7 -.00003 -.00003 -.00003 -.00006 -.00058 A8 -.00002 -.00002 -.00002 -.00006 -.00037 A9 -.00001 -.00001 -.00001 -.00002 -.00022 A10 .00000 .00000 .00000 .00001 .00005 R6 A1 A2 A3 A4 R6 .38149 A1 .00144 .16046 A2 .00141 .00045 .16044 A3 .00152 .00047 .00047 .16049 A4 -.00186 -.00058 -.00057 -.00060 .16074 A5 -.00170 -.00054 -.00053 -.00056 .00069 A6 -.00174 -.00055 -.00054 -.00057 .00070 A7 .00006 .00002 .00002 .00002 -.00002 A8 .00003 .00000 .00000 .00000 .00000 A9 .00002 .00001 .00001 .00001 -.00001 A10 -.00001 .00000 .00000 .00000 .00000 A5 A6 A7 A8 A9 A5 .16064 A6 .00065 .16067 A7 -.00002 -.00002 .25000 A8 -.00001 -.00001 .00000 .25000 A9 -.00001 -.00001 .00000 .00000 .16000 A10 .00000 .00000 .00000 .00000 .00000 A10 A10 .16000 Eigenvalues --- .16000 .16000 .16000 .16000 .16000 Eigenvalues --- .16000 .16239 .24186 .24193 .24200 Eigenvalues --- .25000 .25000 .26399 .38127 1.34955 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.90748661E-07. Quartic linear search produced a step of .05454. Iteration 1 RMS(Cart)= .00037362 RMS(Int)= .00000025 Iteration 2 RMS(Cart)= .00000026 RMS(Int)= .00000015 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27849 .00000 -.00008 .00008 -.00001 2.27848 R2 2.27850 .00000 -.00009 .00006 -.00003 2.27847 R3 2.27849 .00000 -.00009 .00006 -.00003 2.27846 R4 2.92425 -.00030 -.00022 -.00096 -.00118 2.92307 R5 2.15618 -.00033 -.00029 -.00003 -.00032 2.15586 R6 2.01525 -.00010 .00009 -.00036 -.00027 2.01498 A1 1.98011 -.00007 .00004 -.00048 -.00045 1.97967 A2 1.98011 -.00007 .00004 -.00047 -.00044 1.97967 A3 1.98016 -.00007 .00004 -.00052 -.00048 1.97967 A4 1.83460 .00009 -.00004 .00064 .00059 1.83519 A5 1.83463 .00008 -.00005 .00057 .00052 1.83515 A6 1.83463 .00008 -.00005 .00059 .00054 1.83517 A7 3.14160 .00000 .00000 -.00002 -.00002 3.14158 A8 3.14158 .00000 .00000 -.00001 -.00001 3.14157 A9 3.14157 .00000 .00000 -.00001 -.00001 3.14156 A10 3.14158 .00000 .00000 .00000 .00000 3.14158 Item Value Threshold Converged? Maximum Force .000333 .000450 YES RMS Force .000124 .000300 YES Maximum Displacement .001021 .001800 YES RMS Displacement .000374 .001200 YES Predicted change in Energy=-3.622025E-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2057 -DE/DX = 0. ! ! R2 R(3,2) 1.2057 -DE/DX = 0. ! ! R3 R(4,2) 1.2057 -DE/DX = 0. ! ! R4 R(5,2) 1.5474 -DE/DX = -0.0003 ! ! R5 R(6,5) 1.141 -DE/DX = -0.0003 ! ! R6 R(7,6) 1.0664 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 113.4521 -DE/DX = -0.0001 ! ! A2 A(1,2,4) 113.4519 -DE/DX = -0.0001 ! ! A3 A(3,2,4) 113.4547 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 105.1149 -DE/DX = 0.0001 ! ! A5 A(3,2,5) 105.1166 -DE/DX = 0.0001 ! ! A6 A(4,2,5) 105.1166 -DE/DX = 0.0001 ! ! A7 L(2,5,6) 180.0004 -DE/DX = 0. ! ! A8 L(2,5,6) 179.9994 -DE/DX = 0. ! ! A9 L(5,6,7) 179.9987 -DE/DX = 0. ! ! A10 L(5,6,7) 179.9991 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 .538654 1.188949 -1.559698 2 5 .539062 1.189856 -.353976 3 1 1.645354 1.188944 .125510 4 1 -.191109 2.020954 .125500 5 7 -.077302 -.170613 .050762 6 6 -.531765 -1.173751 .349185 7 1 -.956508 -2.111327 .628127 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H .000000 2 B 1.205723 .000000 3 H 2.016113 1.205732 .000000 4 H 2.016104 1.205725 2.016145 .000000 5 N 2.195767 1.547447 2.195798 2.195793 .000000 6 C 3.220557 2.688447 3.220591 3.220594 1.140999 7 H 4.232483 3.754872 4.232505 4.232519 2.207425 6 7 6 C .000000 7 H 1.066426 .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 1.667782 -.123648 1.157420 2 5 1.353382 .000003 -.000004 3 1 1.667813 1.064198 -.471608 4 1 1.667822 -.940539 -.685774 5 7 -.194065 -.000005 -.000004 6 6 -1.335064 -.000001 .000004 7 1 -2.401490 .000021 -.000012 ---------------------------------------------------------- Rotational constants (GHZ): 123.3669972 8.6662542 8.6662394 Isotopes: H-1,B-11,H-1,H-1,N-14,C-12,H-1 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 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. 105 basis functions 152 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.4771857842 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41660 -10.28465 -6.68767 -1.00459 -.67212 Alpha occ. eigenvalues -- -.60554 -.44703 -.44703 -.39825 -.29291 Alpha occ. eigenvalues -- -.29291 Alpha virt. eigenvalues -- -.05274 -.05274 -.01328 .01001 .04655 Alpha virt. eigenvalues -- .04763 .04765 .07532 .07533 .08575 Alpha virt. eigenvalues -- .13246 .16763 .16764 .17433 .18868 Alpha virt. eigenvalues -- .18871 .21264 .25493 .27251 .36271 Alpha virt. eigenvalues -- .36272 .36383 .44524 .47353 .47354 Alpha virt. eigenvalues -- .51021 .51021 .54620 .54621 .57401 Alpha virt. eigenvalues -- .57402 .59871 .63039 .67383 .77164 Alpha virt. eigenvalues -- .77165 .81252 .82255 .82257 .82276 Alpha virt. eigenvalues -- .92224 .95598 .95599 1.18641 1.20225 Alpha virt. eigenvalues -- 1.20225 1.27716 1.41230 1.41231 1.41381 Alpha virt. eigenvalues -- 1.58261 1.64793 1.64794 1.71788 1.87204 Alpha virt. eigenvalues -- 1.87206 1.92781 1.92781 2.03910 2.12819 Alpha virt. eigenvalues -- 2.12820 2.19137 2.19140 2.33079 2.48695 Alpha virt. eigenvalues -- 2.48695 2.51792 2.60271 2.70504 2.70504 Alpha virt. eigenvalues -- 2.76377 2.76377 2.77124 2.99266 3.16287 Alpha virt. eigenvalues -- 3.16287 3.19220 3.19220 3.36674 3.51642 Alpha virt. eigenvalues -- 3.51644 3.57801 3.96418 3.97916 3.97916 Alpha virt. eigenvalues -- 4.79223 4.79223 4.90763 5.18734 5.18735 Alpha virt. eigenvalues -- 5.87707 14.96870 24.23308 35.64284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H .724910 .425145 -.026570 -.026573 -.029287 -.009032 2 B .425145 3.708520 .425097 .425122 .130379 -.089401 3 H -.026570 .425097 .724904 -.026577 -.029194 -.009065 4 H -.026573 .425122 -.026577 .724913 -.029162 -.009125 5 N -.029287 .130379 -.029194 -.029162 6.367383 .512739 6 C -.009032 -.089401 -.009065 -.009125 .512739 5.285618 7 H -.000136 -.001411 -.000136 -.000136 -.033349 .430158 7 1 H -.000136 2 B -.001411 3 H -.000136 4 H -.000136 5 N -.033349 6 C .430158 7 H .404778 Total atomic charges: 1 1 H -.058458 2 B -.023452 3 H -.058459 4 H -.058463 5 N .110490 6 C -.111890 7 H .200232 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H .000000 2 B -.198831 3 H .000000 4 H .000000 5 N .110490 6 C .088341 7 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 180.4352 Charge= .0000 electrons Dipole moment (Debye): X= -5.6712 Y= .0000 Z= .0000 Tot= 5.6712 Quadrupole moment (Debye-Ang): XX= -16.3219 YY= -21.2208 ZZ= -21.2209 XY= -.0001 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= -37.8939 YYY= -.0868 ZZZ= -.2624 XYY= -6.1374 XXY= .0002 XXZ= .0000 XZZ= -6.1375 YZZ= .0868 YYZ= .2625 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -178.5003 YYYY= -38.5308 ZZZZ= -38.5305 XXXY= -.0005 XXXZ= .0006 YYYX= -.0884 YYYZ= .0001 ZZZX= -.2668 ZZZY= .0001 XXYY= -46.0523 XXZZ= -46.0525 YYZZ= -12.8436 XXYZ= .0000 YYXZ= .2670 ZZXY= .0882 N-N= 5.847718578420E+01 E-N=-3.952503512735E+02 KE= 1.195609030245E+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=1.20572255 R3=1.20573197 R4=1.20572475 R5=1.54744745 R6=1.14099906 R7=1.06642568 A3=113.45211789 A4=113.45186731 A5=105.11490472 A6=179.99934244 A7=179.99844076 D4=131.38586545 D5=-114.3071358 D6=57.08292734 D7=90.20795177 1|1|GINC-UNK|FOpt|RB3LYP|6-311+G(2d,p)|C1H4B1N1|PCUSER|24-Dec-1997|0|| #RHF/6-311+G(2D,P) B3LYP OPT||HCN BH3||0,1|H,0.5386539001,1.1889494473 ,-1.5596979686|B,0.5390624429,1.1898558408,-0.3539758304|H,1.645354298 2,1.1889444936,0.1255104402|H,-0.1911094781,2.0209542223,0.1254995338| N,-0.0773021032,-0.1706131975,0.0507615492|C,-0.5317647489,-1.17375132 48,0.3491848277|H,-0.9565077185,-2.1113270355,0.6281273362||Version=x8 6-Win32-G94RevD.5|HF=-120.1089014|RMSD=1.478e-009|RMSF=1.208e-004|Dipo le=-0.888694,-1.9616193,0.5835797|PG=C01 [X(C1H4B1N1)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 50 minutes 19.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94