Entering Link 1 = L1.EXE PID= 4182. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, 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, 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: 486-Windows-G94RevB.2 3-May-1995 21-Dec-1997 *********************************************** %chk=ONE Default route: MaxDisk=900MB SCF=Direct ------------------- #RHF/6-31G* MP2 OPT ------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=117964800/1; 9/15=2,16=-3,27=117964800/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=117964800/1; 9/15=2,16=-3,27=117964800/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=1,6=6,7=1,11=1,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------- HCN BH3 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 R2 H 2 R3 1 A3 B 1 R4 2 A4 3 D4 0 N 3 R5 2 A5 1 D5 0 C 5 R6 3 A6 2 D6 0 H 2 R7 1 A7 3 D7 0 Variables: R2 2.02981 R3 2.02939 R4 1.21088 R5 2.13665 R6 1.15842 R7 4.1812 A3 59.99466 A4 32.98761 A5 61.63814 A6 146.73006 A7 75.97442 D4 -27.2498 D5 71.8612 D6 145.41091 D7 81.68876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(4,1) 1.2109 estimate D2E/DX2 ! ! R2 R(4,2) 1.2096 estimate D2E/DX2 ! ! R3 R(4,3) 1.2096 estimate D2E/DX2 ! ! R4 R(5,4) 1.4849 estimate D2E/DX2 ! ! R5 R(6,5) 1.1584 estimate D2E/DX2 ! ! R6 R(7,6) 1.0688 estimate D2E/DX2 ! ! A1 A(1,4,2) 113.9852 estimate D2E/DX2 ! ! A2 A(1,4,3) 113.9541 estimate D2E/DX2 ! ! A3 A(2,4,3) 114.0439 estimate D2E/DX2 ! ! A4 A(1,4,5) 104.4273 estimate D2E/DX2 ! ! A5 A(2,4,5) 104.4451 estimate D2E/DX2 ! ! A6 A(3,4,5) 104.466 estimate D2E/DX2 ! ! A7 L(4,5,6) 180. estimate D2E/DX2 ! ! A8 L(4,5,6) 180.0291 estimate D2E/DX2 ! ! A9 L(5,6,7) 179.9958 estimate D2E/DX2 ! ! A10 L(5,6,7) 179.9529 estimate D2E/DX2 ! ! D1 D(3,4,1,2) 133.2856 estimate D2E/DX2 ! ! D2 D(5,4,1,2) -113.352 estimate D2E/DX2 ! ! D3 D(5,4,1,3) 113.3623 estimate D2E/DX2 ! ! D4 D(5,4,2,3) -113.4155 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 30 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 0.000000 0.000000 0.000000 2 1 0.000000 0.000000 2.029808 3 1 1.757405 0.000000 1.014952 4 5 0.586106 0.301862 1.015672 5 7 0.585730 1.786739 1.015640 6 6 0.586026 2.945157 1.015616 7 1 0.586376 4.013948 1.016472 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029808 0.000000 3 H 2.029433 2.029385 0.000000 4 B 1.210880 1.209592 1.209571 0.000000 5 N 2.137064 2.136365 2.136647 1.484877 0.000000 6 C 3.169993 3.169537 3.169555 2.643296 1.158418 7 H 4.181964 4.181203 4.181278 3.712086 2.227209 6 7 6 C 0.000000 7 H 1.068790 0.000000 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 1.622977 1.044305 -0.532489 2 1 1.622643 -0.982777 -0.637654 3 1 1.622750 -0.060336 1.169970 4 5 1.320928 -0.000320 0.000200 5 7 -0.163949 -0.000022 -0.000212 6 6 -1.322368 0.000179 0.000055 7 1 -2.391158 -0.000516 0.000333 ---------------------------------------------------------- Rotational constants (GHZ): 121.7406567 8.9703795 8.9702052 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 53 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 1 integral format. Two-electron integral symmetry is turned on. 53 basis functions 100 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.9396114877 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.215D-03 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 1473186. SCF Done: E(RHF) = -119.265737000 A.U. after 11 cycles Convg = 0.5742D-08 -V/T = 2.0021 S**2 = 0.0000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 Fully direct method. JobTyp=1 Pass 1: I= 4 to 11. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1783740943D-01 E2= -0.4673839279D-01 alpha-beta T2 = 0.1090607600D+00 E2= -0.2891749130D+00 beta-beta T2 = 0.1783740943D-01 E2= -0.4673839279D-01 ANorm= 0.1069923165D+01 E2 = -0.3826516986D+00 EUMP2 = -0.11964838869894D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1456074. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 9.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000808315 -0.001826628 0.001444578 2 1 0.000590015 -0.001984066 -0.000974083 3 1 -0.001121952 -0.001946873 0.000046050 4 5 -0.000312082 -0.029119084 -0.000520312 5 7 0.000048914 0.015899606 -0.000009332 6 6 -0.000005150 0.018781514 0.000033407 7 1 -0.000008060 0.000195532 -0.000020308 ------------------------------------------------------------------- Cartesian Forces: Max 0.029119084 RMS 0.008367271 Internal Forces: Max 0.034876641 RMS 0.008921577 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.69212 -11.37370 -7.52267 -1.31785 -0.90368 Alpha occ. eigenvalues -- -0.81606 -0.58968 -0.58964 -0.54626 -0.40434 Alpha occ. eigenvalues -- -0.40401 Alpha virt. eigenvalues -- 0.12399 0.12401 0.18454 0.30265 0.36965 Alpha virt. eigenvalues -- 0.36994 0.40963 0.42696 0.61684 0.61708 Alpha virt. eigenvalues -- 0.62869 0.72285 0.72286 0.85574 0.95079 Alpha virt. eigenvalues -- 1.05269 1.05278 1.08978 1.18332 1.18394 Alpha virt. eigenvalues -- 1.24823 1.36383 1.52146 1.52157 1.64844 Alpha virt. eigenvalues -- 1.69460 1.69464 1.80876 2.00453 2.00476 Alpha virt. eigenvalues -- 2.08478 2.08533 2.19201 2.27668 2.27690 Alpha virt. eigenvalues -- 2.95242 2.95243 3.05182 3.67157 3.92393 Alpha virt. eigenvalues -- 4.51604 4.71473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.759666 -0.020811 -0.020851 0.410599 -0.029953 -0.001076 2 H -0.020811 0.759199 -0.020792 0.410682 -0.029961 -0.001065 3 H -0.020851 -0.020792 0.759134 0.410711 -0.029922 -0.001073 4 B 0.410599 0.410682 0.410711 3.601417 0.225642 -0.055565 5 N -0.029953 -0.029961 -0.029922 0.225642 6.286607 0.798316 6 C -0.001076 -0.001065 -0.001073 -0.055565 0.798316 4.787006 7 H -0.000039 -0.000039 -0.000039 0.001078 -0.005687 0.337141 7 1 H -0.000039 2 H -0.000039 3 H -0.000039 4 B 0.001078 5 N -0.005687 6 C 0.337141 7 H 0.292375 Total atomic charges: 1 1 H -0.097535 2 H -0.097214 3 H -0.097169 4 B -0.004564 5 N -0.215043 6 C 0.136316 7 H 0.375209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 B -0.296482 5 N -0.215043 6 C 0.511525 7 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 176.1317 Charge= 0.0000 electrons Dipole moment (Debye): X= -6.7039 Y= -0.0027 Z= 0.0015 Tot= 6.7039 Quadrupole moment (Debye-Ang): XX= -16.0746 YY= -21.2169 ZZ= -21.2146 XY= -0.0021 XZ= 0.0008 YZ= 0.0016 Octapole moment (Debye-Ang**2): XXX= -41.0055 YYY= -0.0909 ZZZ= -0.5259 XYY= -6.4941 XXY= -0.0126 XXZ= 0.0075 XZZ= -6.4907 YZZ= 0.0804 YYZ= 0.5303 XYZ= 0.0023 Hexadecapole moment (Debye-Ang**3): XXXX= -164.3523 YYYY= -35.9424 ZZZZ= -35.9235 XXXY= -0.0049 XXXZ= 0.0033 YYYX= -0.1241 YYYZ= 0.0040 ZZZX= -0.7218 ZZZY= 0.0045 XXYY= -43.9142 XXZZ= -43.9050 YYZZ= -11.9776 XXYZ= 0.0052 YYXZ= 0.7284 ZZXY= 0.1106 N-N= 5.893961148768D+01 E-N=-3.951010999775D+02 KE= 1.190104328529D+02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 30 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 0.23888 R2 0.00000 0.23978 R3 0.00000 0.00000 0.23980 R4 0.00000 0.00000 0.00000 0.34017 R5 0.00000 0.00000 0.00000 0.00000 1.28834 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.37383 A1 0.00000 0.16000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 A9 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.25000 A8 0.00000 0.00000 0.00000 0.25000 A9 0.00000 0.00000 0.00000 0.00000 0.16000 A10 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A10 D1 D2 D3 D4 A10 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 Eigenvalues --- 0.04093 0.05802 0.09647 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.23888 0.23978 0.23980 Eigenvalues --- 0.25000 0.25000 0.34017 0.37383 1.28834 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.07279155D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04157764 RMS(Int)= 0.00025199 Iteration 2 RMS(Cart)= 0.00015252 RMS(Int)= 0.00019815 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00019809 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28823 -0.00115 0.00000 -0.00472 -0.00472 2.28351 R2 2.28580 -0.00061 0.00000 -0.00249 -0.00249 2.28331 R3 2.28576 -0.00060 0.00000 -0.00246 -0.00246 2.28329 R4 2.80601 0.03488 0.00000 0.10131 0.10131 2.90733 R5 2.18909 0.01898 0.00000 0.01468 0.01468 2.20378 R6 2.01972 0.00020 0.00000 0.00052 0.00052 2.02024 A1 1.98942 -0.00114 0.00000 -0.01364 -0.01404 1.97538 A2 1.98887 -0.00095 0.00000 -0.01329 -0.01370 1.97518 A3 1.99044 -0.00003 0.00000 -0.01311 -0.01365 1.97679 A4 1.82260 0.00148 0.00000 0.01749 0.01752 1.84012 A5 1.82291 0.00075 0.00000 0.01695 0.01707 1.83998 A6 1.82328 0.00044 0.00000 0.01604 0.01619 1.83947 A7 3.14159 0.00001 0.00000 0.00005 0.00005 3.14164 A8 3.14210 -0.00006 0.00000 -0.00022 -0.00022 3.14188 A9 3.14152 0.00002 0.00000 0.00010 0.00010 3.14162 A10 3.14077 0.00004 0.00000 0.00025 0.00025 3.14102 D1 2.32627 -0.00219 0.00000 -0.04742 -0.04715 2.27913 D2 -1.97837 -0.00123 0.00000 -0.02418 -0.02402 -2.00239 D3 1.97855 0.00096 0.00000 0.02325 0.02312 2.00167 D4 -1.97947 -0.00096 0.00000 -0.02305 -0.02293 -2.00240 Item Value Threshold Converged? Maximum Force 0.034877 0.000450 NO RMS Force 0.008922 0.000300 NO Maximum Displacement 0.084484 0.001800 NO RMS Displacement 0.041615 0.001200 NO Predicted change in Energy=-2.007862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -0.582339 -1.659259 -1.009086 2 1 -0.582935 -1.659351 1.008231 3 1 1.164818 -1.658613 -0.000897 4 5 -0.000102 -1.337878 -0.000177 5 7 -0.000101 0.200613 0.000035 6 6 0.000237 1.366801 0.000142 7 1 0.000517 2.435865 0.000850 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.017317 0.000000 3 H 2.017177 2.018162 0.000000 4 B 1.208380 1.208274 1.208268 0.000000 5 N 2.194641 2.194452 2.194027 1.538490 0.000000 6 C 3.242680 3.242518 3.241818 2.704679 1.166188 7 H 4.257903 4.257466 4.256801 3.773743 2.235253 6 7 6 C 0.000000 7 H 1.069064 0.000000 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 1.676596 -0.077043 1.162030 2 1 1.676235 1.045125 -0.514367 3 1 1.675440 -0.968648 -0.647402 4 5 1.354894 -0.000001 -0.000190 5 7 -0.183597 0.000132 0.000058 6 6 -1.349785 -0.000076 0.000104 7 1 -2.418849 0.000096 -0.000344 ---------------------------------------------------------- Rotational constants (GHZ): 123.1919969 8.5731313 8.5727674 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 53 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 1 integral format. Two-electron integral symmetry is turned on. 53 basis functions 100 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.0255246379 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.299D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 1473186. SCF Done: E(RHF) = -119.267970906 A.U. after 12 cycles Convg = 0.5869D-08 -V/T = 2.0031 S**2 = 0.0000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 Fully direct method. JobTyp=1 Pass 1: I= 4 to 11. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1792189250D-01 E2= -0.4656490946D-01 alpha-beta T2 = 0.1100703790D+00 E2= -0.2897646944D+00 beta-beta T2 = 0.1792189250D-01 E2= -0.4656490946D-01 ANorm= 0.1070473803D+01 E2 = -0.3828945133D+00 EUMP2 = -0.11965086541961D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1456074. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000070160 0.001653291 0.000137218 2 1 0.000114757 0.001609318 -0.000090688 3 1 -0.000130211 0.001580352 0.000061860 4 5 -0.000030108 -0.016558435 -0.000102195 5 7 -0.000020228 0.011965336 -0.000018265 6 6 -0.000005368 -0.000632106 0.000024549 7 1 0.000000999 0.000382244 -0.000012479 ------------------------------------------------------------------- Cartesian Forces: Max 0.016558435 RMS 0.004502889 Internal Forces: Max 0.011715473 RMS 0.002695161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.23D+00 RLast= 1.26D-01 DXMaxT set to 3.77D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23866 R2 -0.00016 0.23969 R3 -0.00016 -0.00009 0.23971 R4 0.00545 0.00476 0.00465 0.21964 R5 0.00180 0.00251 0.00243 -0.01687 1.32000 R6 0.00009 0.00003 0.00003 -0.00307 -0.00208 A1 -0.00026 -0.00030 -0.00029 0.00394 -0.00215 A2 -0.00030 -0.00030 -0.00029 0.00560 -0.00064 A3 -0.00062 -0.00033 -0.00032 0.01898 0.01048 A4 0.00031 0.00038 0.00037 -0.00443 0.00309 A5 0.00053 0.00039 0.00038 -0.01380 -0.00487 A6 0.00059 0.00037 0.00037 -0.01662 -0.00754 A7 0.00000 0.00000 0.00000 0.00000 0.00003 A8 -0.00001 -0.00001 -0.00001 0.00011 -0.00004 A9 0.00000 0.00000 0.00000 0.00000 0.00004 A10 0.00001 0.00001 0.00001 -0.00023 -0.00009 D1 0.00064 0.00004 0.00005 -0.02686 -0.02256 D2 0.00037 0.00002 0.00003 -0.01532 -0.01285 D3 -0.00027 -0.00002 -0.00002 0.01155 0.00971 D4 0.00029 0.00002 0.00002 -0.01215 -0.01022 R6 A1 A2 A3 A4 R6 0.37384 A1 0.00023 0.16009 A2 0.00021 -0.00007 0.15980 A3 0.00010 -0.00124 -0.00121 0.15881 A4 -0.00029 -0.00015 0.00005 0.00155 0.16024 A5 -0.00021 0.00068 0.00076 0.00150 -0.00083 A6 -0.00017 0.00096 0.00099 0.00142 -0.00118 A7 0.00000 0.00000 0.00000 0.00001 0.00000 A8 0.00001 0.00000 0.00000 -0.00003 0.00000 A9 0.00000 0.00000 0.00000 0.00001 0.00000 A10 0.00000 0.00001 0.00001 0.00002 -0.00001 D1 0.00023 0.00237 0.00204 -0.00010 -0.00304 D2 0.00013 0.00135 0.00116 -0.00005 -0.00173 D3 -0.00010 -0.00102 -0.00088 0.00004 0.00131 D4 0.00010 0.00107 0.00092 -0.00005 -0.00138 A5 A6 A7 A8 A9 A5 0.15867 A6 -0.00145 0.15851 A7 0.00000 0.00000 0.25000 A8 0.00002 0.00002 0.00000 0.25000 A9 0.00000 -0.00001 0.00000 0.00000 0.16000 A10 -0.00002 -0.00002 0.00000 0.00000 0.00000 D1 -0.00145 -0.00082 -0.00001 0.00006 -0.00002 D2 -0.00083 -0.00047 -0.00001 0.00003 -0.00001 D3 0.00062 0.00035 0.00001 -0.00002 0.00001 D4 -0.00066 -0.00037 -0.00001 0.00003 -0.00001 A10 D1 D2 D3 D4 A10 0.16000 D1 -0.00002 0.00671 D2 -0.00001 0.00250 0.00372 D3 0.00001 -0.00190 -0.00108 0.00312 D4 -0.00001 0.00200 0.00114 -0.00086 0.00321 Eigenvalues --- 0.04829 0.05817 0.09442 0.16000 0.16000 Eigenvalues --- 0.16000 0.16088 0.21830 0.23919 0.23979 Eigenvalues --- 0.24265 0.25000 0.25000 0.37390 1.32068 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.08137731D-04. Quartic linear search produced a step of 0.39968. Iteration 1 RMS(Cart)= 0.01450178 RMS(Int)= 0.00017936 Iteration 2 RMS(Cart)= 0.00007148 RMS(Int)= 0.00015820 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00015819 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28351 -0.00059 -0.00189 -0.00232 -0.00421 2.27930 R2 2.28331 -0.00056 -0.00100 -0.00267 -0.00367 2.27964 R3 2.28329 -0.00055 -0.00098 -0.00259 -0.00358 2.27972 R4 2.90733 0.01172 0.04049 0.02261 0.06310 2.97043 R5 2.20378 -0.00025 0.00587 -0.00436 0.00151 2.20529 R6 2.02024 0.00038 0.00021 0.00130 0.00151 2.02174 A1 1.97538 0.00089 -0.00561 0.01552 0.00961 1.98499 A2 1.97518 0.00080 -0.00547 0.01557 0.00979 1.98496 A3 1.97679 -0.00006 -0.00546 0.01227 0.00637 1.98316 A4 1.84012 -0.00111 0.00700 -0.01894 -0.01191 1.82821 A5 1.83998 -0.00053 0.00682 -0.01737 -0.01045 1.82953 A6 1.83947 -0.00030 0.00647 -0.01552 -0.00893 1.83054 A7 3.14164 0.00000 0.00002 -0.00002 0.00000 3.14164 A8 3.14188 -0.00001 -0.00009 0.00001 -0.00008 3.14180 A9 3.14162 0.00000 0.00004 -0.00004 0.00000 3.14162 A10 3.14102 0.00003 0.00010 0.00017 0.00027 3.14129 D1 2.27913 0.00148 -0.01884 0.04648 0.02788 2.30701 D2 -2.00239 0.00085 -0.00960 0.02436 0.01489 -1.98749 D3 2.00167 -0.00063 0.00924 -0.02212 -0.01299 1.98868 D4 -2.00240 0.00071 -0.00916 0.02287 0.01380 -1.98860 Item Value Threshold Converged? Maximum Force 0.011715 0.000450 NO RMS Force 0.002695 0.000300 NO Maximum Displacement 0.037963 0.001800 NO RMS Displacement 0.014513 0.001200 NO Predicted change in Energy=-4.462152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -0.583233 -1.681909 -1.010554 2 1 -0.582663 -1.683915 1.009642 3 1 1.166015 -1.684663 0.000085 4 5 0.000066 -1.374983 -0.000423 5 7 -0.000138 0.196900 -0.000098 6 6 -0.000045 1.363888 0.000088 7 1 0.000009 2.433749 0.000577 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.020197 0.000000 3 H 2.020214 2.019178 0.000000 4 B 1.206153 1.206334 1.206374 0.000000 5 N 2.211548 2.212775 2.213637 1.571883 0.000000 6 C 3.261653 3.263089 3.263948 2.738871 1.166988 7 H 4.277989 4.279355 4.280290 3.808732 2.236849 6 7 6 C 0.000000 7 H 1.069861 0.000000 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 -1.685163 1.166531 -0.008054 2 1 -1.686910 -0.576200 1.013747 3 1 -1.687956 -0.590340 -1.005381 4 5 -1.378164 0.000130 -0.000039 5 7 0.193719 0.000049 0.000069 6 6 1.360707 -0.000086 -0.000092 7 1 2.430568 -0.000469 -0.000049 ---------------------------------------------------------- Rotational constants (GHZ): 122.9104171 8.3911311 8.3907428 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 53 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 1 integral format. Two-electron integral symmetry is turned on. 53 basis functions 100 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.6214679171 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.319D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 1473186. SCF Done: E(RHF) = -119.269154730 A.U. after 14 cycles Convg = 0.3660D-08 -V/T = 2.0033 S**2 = 0.0000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 Fully direct method. JobTyp=1 Pass 1: I= 4 to 11. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1786892393D-01 E2= -0.4635744550D-01 alpha-beta T2 = 0.1101237735D+00 E2= -0.2895620772D+00 beta-beta T2 = 0.1786892393D-01 E2= -0.4635744550D-01 ANorm= 0.1070449261D+01 E2 = -0.3822769681D+00 EUMP2 = -0.11965143169794D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1456074. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000203958 0.001273349 -0.000348252 2 1 -0.000241827 0.001409060 0.000275211 3 1 0.000343883 0.001482252 -0.000069284 4 5 -0.000000502 -0.007376592 0.000071512 5 7 0.000119338 0.005443947 0.000073822 6 6 -0.000008990 -0.002094712 0.000008968 7 1 -0.000007943 -0.000137304 -0.000011978 ------------------------------------------------------------------- Cartesian Forces: Max 0.007376592 RMS 0.002123638 Internal Forces: Max 0.003211932 RMS 0.001019315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.27D+00 RLast= 7.71D-02 DXMaxT set to 3.77D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23894 R2 0.00001 0.23980 R3 -0.00003 -0.00001 0.23976 R4 0.00473 0.00499 0.00545 0.16067 R5 -0.00125 0.00043 0.00065 0.01961 1.34826 R6 -0.00020 -0.00017 -0.00014 -0.00064 0.00029 A1 0.00097 0.00068 0.00065 -0.02165 -0.00790 A2 0.00105 0.00078 0.00074 -0.02235 -0.00683 A3 0.00120 0.00113 0.00107 -0.01719 0.00240 A4 -0.00118 -0.00081 -0.00077 0.02663 0.01005 A5 -0.00143 -0.00118 -0.00112 0.02578 0.00406 A6 -0.00138 -0.00120 -0.00114 0.02291 0.00139 A7 0.00004 0.00003 0.00002 -0.00050 -0.00019 A8 -0.00006 -0.00005 -0.00005 0.00100 0.00028 A9 0.00002 0.00002 0.00002 -0.00028 -0.00007 A10 0.00003 0.00002 0.00002 -0.00065 -0.00016 D1 -0.00029 -0.00076 -0.00074 -0.00568 -0.02052 D2 -0.00022 -0.00047 -0.00046 -0.00246 -0.01135 D3 0.00007 0.00029 0.00028 0.00322 0.00918 D4 -0.00010 -0.00032 -0.00031 -0.00302 -0.00948 R6 A1 A2 A3 A4 R6 0.37409 A1 -0.00043 0.15823 A2 -0.00052 -0.00212 0.15755 A3 -0.00093 -0.00376 -0.00396 0.15555 A4 0.00051 0.00211 0.00254 0.00463 0.15749 A5 0.00089 0.00346 0.00381 0.00516 -0.00421 A6 0.00094 0.00370 0.00399 0.00500 -0.00452 A7 -0.00003 0.00001 0.00001 0.00003 -0.00001 A8 0.00005 0.00000 0.00000 -0.00004 -0.00001 A9 -0.00002 0.00000 0.00000 0.00002 0.00000 A10 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 D1 0.00069 0.00491 0.00479 0.00321 -0.00614 D2 0.00043 0.00278 0.00271 0.00180 -0.00347 D3 -0.00026 -0.00213 -0.00208 -0.00142 0.00266 D4 0.00029 0.00223 0.00218 0.00147 -0.00279 A5 A6 A7 A8 A9 A5 0.15460 A6 -0.00545 0.15459 A7 -0.00003 -0.00003 0.25000 A8 0.00002 0.00003 0.00000 0.25000 A9 -0.00001 -0.00002 0.00000 0.00000 0.16000 A10 0.00004 0.00004 0.00000 0.00000 0.00000 D1 -0.00518 -0.00448 -0.00001 0.00003 -0.00002 D2 -0.00291 -0.00251 -0.00001 0.00002 -0.00001 D3 0.00226 0.00196 0.00000 -0.00001 0.00001 D4 -0.00236 -0.00205 0.00000 0.00001 -0.00001 A10 D1 D2 D3 D4 A10 0.16000 D1 0.00003 0.00416 D2 0.00002 0.00104 0.00288 D3 -0.00001 -0.00082 -0.00045 0.00266 D4 0.00001 0.00085 0.00048 -0.00038 0.00269 Eigenvalues --- 0.04092 0.05758 0.09573 0.14720 0.16000 Eigenvalues --- 0.16000 0.16000 0.18306 0.23908 0.23979 Eigenvalues --- 0.24065 0.25000 0.25002 0.37410 1.34933 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43793020D-04. Quartic linear search produced a step of 0.67386. Iteration 1 RMS(Cart)= 0.00937669 RMS(Int)= 0.00034999 Iteration 2 RMS(Cart)= 0.00018808 RMS(Int)= 0.00028402 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00028395 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27930 0.00007 -0.00284 0.00164 -0.00120 2.27810 R2 2.27964 -0.00001 -0.00247 0.00120 -0.00127 2.27838 R3 2.27972 -0.00005 -0.00241 0.00094 -0.00147 2.27824 R4 2.97043 0.00321 0.04252 0.00010 0.04262 3.01305 R5 2.20529 -0.00223 0.00102 -0.00157 -0.00056 2.20473 R6 2.02174 -0.00014 0.00101 -0.00123 -0.00022 2.02153 A1 1.98499 0.00066 0.00647 0.00815 0.01407 1.99905 A2 1.98496 0.00061 0.00659 0.00828 0.01429 1.99926 A3 1.98316 0.00012 0.00429 0.01123 0.01474 1.99791 A4 1.82821 -0.00081 -0.00803 -0.00898 -0.01697 1.81124 A5 1.82953 -0.00051 -0.00704 -0.01161 -0.01849 1.81104 A6 1.83054 -0.00039 -0.00602 -0.01356 -0.01936 1.81117 A7 3.14164 0.00003 0.00000 0.00020 0.00020 3.14184 A8 3.14180 -0.00005 -0.00005 -0.00034 -0.00039 3.14141 A9 3.14162 0.00002 0.00000 0.00018 0.00018 3.14180 A10 3.14129 0.00002 0.00018 0.00017 0.00035 3.14164 D1 2.30701 0.00143 0.01879 0.03286 0.05206 2.35907 D2 -1.98749 0.00078 0.01004 0.01529 0.02556 -1.96193 D3 1.98868 -0.00065 -0.00875 -0.01757 -0.02650 1.96218 D4 -1.98860 0.00071 0.00930 0.01767 0.02715 -1.96146 Item Value Threshold Converged? Maximum Force 0.003212 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.035509 0.001800 NO RMS Displacement 0.009294 0.001200 NO Predicted change in Energy=-1.948579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -0.585682 -1.683421 -1.014569 2 1 -0.585271 -1.684183 1.013757 3 1 1.170752 -1.684223 -0.000003 4 5 -0.000118 -1.396954 -0.000503 5 7 0.000226 0.197484 0.000245 6 6 0.000268 1.364177 0.000504 7 1 0.000084 2.433923 0.000688 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028326 0.000000 3 H 2.028400 2.027640 0.000000 4 B 1.205520 1.205665 1.205595 0.000000 5 N 2.216064 2.216006 2.216066 1.594438 0.000000 6 C 3.265206 3.265278 3.265390 2.761131 1.166693 7 H 4.280934 4.281093 4.281307 3.830878 2.236440 6 7 6 C 0.000000 7 H 1.069747 0.000000 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 -1.682189 1.169964 -0.051409 2 1 -1.682331 -0.540541 1.038674 3 1 -1.682503 -0.629779 -0.987002 4 5 -1.395353 0.000193 -0.000017 5 7 0.199085 -0.000125 -0.000031 6 6 1.365778 -0.000002 -0.000019 7 1 2.435525 0.000275 0.000150 ---------------------------------------------------------- Rotational constants (GHZ): 121.9112684 8.2920357 8.2917665 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 53 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 1 integral format. Two-electron integral symmetry is turned on. 53 basis functions 100 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.4000580311 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.325D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 1473186. SCF Done: E(RHF) = -119.269865987 A.U. after 11 cycles Convg = 0.6693D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 Fully direct method. JobTyp=1 Pass 1: I= 4 to 11. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1781496297D-01 E2= -0.4620376166D-01 alpha-beta T2 = 0.1100578767D+00 E2= -0.2893200121D+00 beta-beta T2 = 0.1781496297D-01 E2= -0.4620376166D-01 ANorm= 0.1070368069D+01 E2 = -0.3817275354D+00 EUMP2 = -0.11965159352278D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1456074. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000039641 0.000097439 -0.000082512 2 1 -0.000062185 0.000116375 0.000022124 3 1 0.000076836 0.000112485 -0.000049708 4 5 0.000029850 -0.000220883 0.000123959 5 7 -0.000005113 0.001284968 -0.000018526 6 6 -0.000006071 -0.001378954 0.000000978 7 1 0.000006325 -0.000011431 0.000003685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378954 RMS 0.000418335 Internal Forces: Max 0.001390383 RMS 0.000315642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 8.30D-01 RLast= 9.08D-02 DXMaxT set to 3.77D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23894 R2 0.00004 0.23982 R3 0.00001 0.00001 0.23980 R4 0.00518 0.00558 0.00547 0.15081 R5 -0.00043 0.00042 0.00031 0.02513 1.31831 R6 -0.00021 -0.00020 -0.00016 -0.00145 -0.00072 A1 0.00092 0.00093 0.00096 -0.02874 0.00337 A2 0.00101 0.00105 0.00107 -0.02900 0.00501 A3 0.00144 0.00169 0.00176 -0.03091 0.01447 A4 -0.00112 -0.00112 -0.00116 0.03541 -0.00366 A5 -0.00152 -0.00168 -0.00173 0.03810 -0.01101 A6 -0.00165 -0.00184 -0.00191 0.04021 -0.01273 A7 0.00002 0.00002 0.00002 -0.00010 0.00008 A8 -0.00005 -0.00005 -0.00004 0.00061 -0.00013 A9 0.00001 0.00001 0.00001 -0.00002 0.00007 A10 0.00002 0.00002 0.00002 -0.00050 0.00003 D1 -0.00068 -0.00119 -0.00131 0.00273 -0.02248 D2 -0.00042 -0.00070 -0.00076 0.00143 -0.01285 D3 0.00026 0.00049 0.00055 -0.00130 0.00963 D4 -0.00033 -0.00055 -0.00063 0.00258 -0.00994 R6 A1 A2 A3 A4 R6 0.37414 A1 -0.00027 0.15296 A2 -0.00038 -0.00745 0.15215 A3 -0.00087 -0.00964 -0.00980 0.15059 A4 0.00030 0.00854 0.00905 0.01177 0.14965 A5 0.00075 0.01051 0.01088 0.01209 -0.01280 A6 0.00083 0.01105 0.01132 0.01182 -0.01346 A7 -0.00003 -0.00005 -0.00004 -0.00009 0.00006 A8 0.00005 0.00012 0.00011 0.00014 -0.00015 A9 -0.00002 -0.00002 -0.00002 -0.00004 0.00003 A10 -0.00001 -0.00009 -0.00010 -0.00014 0.00011 D1 0.00081 0.00561 0.00532 0.00116 -0.00694 D2 0.00050 0.00318 0.00301 0.00066 -0.00394 D3 -0.00031 -0.00243 -0.00231 -0.00050 0.00301 D4 0.00034 0.00260 0.00246 0.00041 -0.00321 A5 A6 A7 A8 A9 A5 0.14570 A6 -0.01449 0.14544 A7 0.00008 0.00010 0.25001 A8 -0.00016 -0.00018 -0.00001 0.25001 A9 0.00004 0.00005 0.00000 0.00000 0.16000 A10 0.00014 0.00016 0.00000 0.00000 0.00000 D1 -0.00448 -0.00289 0.00010 -0.00010 0.00005 D2 -0.00253 -0.00162 0.00005 -0.00005 0.00003 D3 0.00194 0.00127 -0.00005 0.00005 -0.00003 D4 -0.00201 -0.00125 0.00006 -0.00006 0.00003 A10 D1 D2 D3 D4 A10 0.16000 D1 0.00010 0.00893 D2 0.00006 0.00367 0.00433 D3 -0.00005 -0.00297 -0.00164 0.00363 D4 0.00006 0.00338 0.00187 -0.00151 0.00403 Eigenvalues --- 0.03232 0.05809 0.09799 0.14598 0.16000 Eigenvalues --- 0.16000 0.16000 0.17583 0.23908 0.23979 Eigenvalues --- 0.24073 0.25000 0.25002 0.37415 1.31907 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85222458D-06. Quartic linear search produced a step of 0.03969. Iteration 1 RMS(Cart)= 0.00076203 RMS(Int)= 0.00000982 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000981 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27810 0.00007 -0.00005 0.00029 0.00024 2.27835 R2 2.27838 0.00002 -0.00005 0.00012 0.00007 2.27844 R3 2.27824 0.00005 -0.00006 0.00024 0.00018 2.27842 R4 3.01305 -0.00011 0.00169 -0.00106 0.00064 3.01369 R5 2.20473 -0.00139 -0.00002 -0.00099 -0.00102 2.20372 R6 2.02153 -0.00001 -0.00001 -0.00002 -0.00003 2.02150 A1 1.99905 0.00003 0.00056 0.00006 0.00059 1.99965 A2 1.99926 0.00001 0.00057 -0.00005 0.00049 1.99975 A3 1.99791 0.00006 0.00059 0.00071 0.00127 1.99917 A4 1.81124 -0.00007 -0.00067 -0.00044 -0.00112 1.81012 A5 1.81104 -0.00003 -0.00073 -0.00022 -0.00095 1.81010 A6 1.81117 -0.00003 -0.00077 -0.00027 -0.00103 1.81015 A7 3.14184 -0.00002 0.00001 -0.00008 -0.00007 3.14177 A8 3.14141 0.00001 -0.00002 0.00007 0.00005 3.14146 A9 3.14180 -0.00001 0.00001 -0.00009 -0.00008 3.14172 A10 3.14164 -0.00001 0.00001 -0.00006 -0.00004 3.14160 D1 2.35907 0.00014 0.00207 0.00111 0.00319 2.36226 D2 -1.96193 0.00007 0.00101 0.00050 0.00152 -1.96041 D3 1.96218 -0.00007 -0.00105 -0.00061 -0.00166 1.96052 D4 -1.96146 0.00003 0.00108 0.00013 0.00121 -1.96024 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-1.168574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -0.585911 -1.681161 -1.014902 2 1 -0.585746 -1.681911 1.013950 3 1 1.171083 -1.681881 -0.000286 4 5 -0.000188 -1.395850 -0.000449 5 7 0.000079 0.198924 0.000152 6 6 0.000124 1.365080 0.000389 7 1 0.000029 2.434810 0.000599 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028851 0.000000 3 H 2.028909 2.028576 0.000000 4 B 1.205649 1.205700 1.205690 0.000000 5 N 2.215500 2.215518 2.215554 1.594774 0.000000 6 C 3.264022 3.264155 3.264218 2.760930 1.166156 7 H 4.279694 4.279884 4.280013 3.830660 2.235886 6 7 6 C 0.000000 7 H 1.069729 0.000000 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 -1.681203 1.167619 -0.094302 2 1 -1.681391 -0.502102 1.058203 3 1 -1.681481 -0.665542 -0.963778 4 5 -1.395557 0.000099 -0.000006 5 7 0.199217 -0.000100 -0.000015 6 6 1.365373 0.000006 -0.000014 7 1 2.435103 0.000188 0.000096 ---------------------------------------------------------- Rotational constants (GHZ): 121.8323698 8.2942504 8.2941362 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 53 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 1 integral format. Two-electron integral symmetry is turned on. 53 basis functions 100 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.4089048725 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.321D-03 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 1473186. SCF Done: E(RHF) = -119.269990909 A.U. after 9 cycles Convg = 0.4544D-08 -V/T = 2.0034 S**2 = 0.0000 Range of M.O.s used for correlation: 4 53 NBasis= 53 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 Fully direct method. JobTyp=1 Pass 1: I= 4 to 11. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1779896569D-01 E2= -0.4618421226D-01 alpha-beta T2 = 0.1099809435D+00 E2= -0.2892354784D+00 beta-beta T2 = 0.1779896569D-01 E2= -0.4618421226D-01 ANorm= 0.1070317184D+01 E2 = -0.3816039030D+00 EUMP2 = -0.11965159481211D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1456074. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002041 0.000009477 -0.000010955 2 1 -0.000013799 0.000019242 -0.000011286 3 1 -0.000000465 0.000018948 -0.000021302 4 5 0.000018965 0.000014133 0.000048858 5 7 -0.000003251 0.000112426 -0.000008966 6 6 -0.000003378 -0.000164169 0.000002159 7 1 0.000003968 -0.000010056 0.000001493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164169 RMS 0.000046022 Internal Forces: Max 0.000174224 RMS 0.000042552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 5 Trust test= 1.10D+00 RLast= 4.86D-03 DXMaxT set to 3.77D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.23879 R2 0.00029 0.24006 R3 0.00020 0.00034 0.24020 R4 0.00649 0.00597 0.00620 0.13944 R5 0.00382 -0.00415 -0.00298 -0.00470 1.22124 R6 0.00000 -0.00018 -0.00002 -0.00195 -0.00647 A1 0.00071 0.00107 0.00123 -0.01904 0.01037 A2 0.00116 0.00126 0.00157 -0.01926 0.00466 A3 -0.00035 0.00133 0.00100 -0.01448 0.05739 A4 0.00015 -0.00109 -0.00086 0.02296 -0.03386 A5 -0.00087 -0.00167 -0.00180 0.02225 -0.02968 A6 -0.00089 -0.00176 -0.00195 0.02162 -0.03345 A7 0.00033 0.00009 0.00020 -0.00040 -0.00633 A8 -0.00031 -0.00012 -0.00021 0.00082 0.00523 A9 0.00023 0.00006 0.00015 -0.00024 -0.00455 A10 0.00010 0.00003 0.00006 -0.00060 -0.00167 D1 -0.00035 -0.00055 -0.00077 -0.00616 -0.03273 D2 -0.00037 -0.00042 -0.00059 -0.00330 -0.01584 D3 -0.00002 0.00013 0.00018 0.00286 0.01689 D4 -0.00087 -0.00058 -0.00103 -0.00228 0.00044 R6 A1 A2 A3 A4 R6 0.37415 A1 0.00003 0.14904 A2 -0.00019 -0.01132 0.14817 A3 -0.00032 -0.01530 -0.01485 0.14337 A4 -0.00033 0.01357 0.01351 0.02020 0.14177 A5 0.00037 0.01637 0.01661 0.01939 -0.02027 A6 0.00042 0.01753 0.01768 0.01932 -0.02153 A7 -0.00012 0.00003 -0.00011 0.00032 -0.00044 A8 0.00012 0.00005 0.00016 -0.00014 0.00024 A9 -0.00008 0.00004 -0.00006 0.00026 -0.00034 A10 -0.00005 -0.00010 -0.00015 -0.00001 -0.00003 D1 0.00118 0.00794 0.00819 -0.00104 -0.00788 D2 0.00073 0.00435 0.00450 -0.00065 -0.00427 D3 -0.00045 -0.00359 -0.00369 0.00038 0.00361 D4 0.00050 0.00345 0.00370 -0.00086 -0.00295 A5 A6 A7 A8 A9 A5 0.13761 A6 -0.02319 0.13612 A7 0.00000 0.00007 0.24989 A8 -0.00011 -0.00018 0.00008 0.24994 A9 -0.00004 0.00001 -0.00008 0.00006 0.15995 A10 0.00015 0.00018 -0.00004 0.00003 -0.00003 D1 -0.00577 -0.00364 0.00073 -0.00065 0.00049 D2 -0.00314 -0.00193 0.00041 -0.00035 0.00027 D3 0.00264 0.00171 -0.00032 0.00029 -0.00021 D4 -0.00251 -0.00159 0.00046 -0.00039 0.00031 A10 D1 D2 D3 D4 A10 0.15999 D1 0.00028 0.01266 D2 0.00016 0.00545 0.00517 D3 -0.00012 -0.00491 -0.00258 0.00463 D4 0.00020 0.00364 0.00193 -0.00170 0.00374 Eigenvalues --- 0.03151 0.05812 0.09722 0.13766 0.15991 Eigenvalues --- 0.16000 0.16000 0.17092 0.23883 0.23979 Eigenvalues --- 0.24154 0.24981 0.25000 0.37413 1.22181 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.41514772D-08. Quartic linear search produced a step of 0.13677. Iteration 1 RMS(Cart)= 0.00020259 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27835 0.00001 0.00003 0.00001 0.00005 2.27839 R2 2.27844 -0.00001 0.00001 -0.00003 -0.00003 2.27842 R3 2.27842 0.00000 0.00002 -0.00004 -0.00001 2.27841 R4 3.01369 -0.00006 0.00009 -0.00046 -0.00037 3.01331 R5 2.20372 -0.00017 -0.00014 -0.00001 -0.00015 2.20356 R6 2.02150 -0.00001 0.00000 -0.00003 -0.00003 2.02146 A1 1.99965 0.00000 0.00008 -0.00010 -0.00002 1.99963 A2 1.99975 -0.00001 0.00007 -0.00015 -0.00009 1.99966 A3 1.99917 0.00002 0.00017 0.00012 0.00029 1.99946 A4 1.81012 0.00000 -0.00015 0.00006 -0.00010 1.81002 A5 1.81010 0.00000 -0.00013 0.00007 -0.00006 1.81004 A6 1.81015 0.00000 -0.00014 0.00006 -0.00009 1.81006 A7 3.14177 -0.00001 -0.00001 -0.00004 -0.00005 3.14171 A8 3.14146 0.00001 0.00001 0.00004 0.00004 3.14151 A9 3.14172 -0.00001 -0.00001 -0.00005 -0.00006 3.14166 A10 3.14160 0.00000 -0.00001 -0.00002 -0.00002 3.14158 D1 2.36226 0.00002 0.00044 -0.00010 0.00033 2.36259 D2 -1.96041 0.00001 0.00021 -0.00007 0.00013 -1.96028 D3 1.96052 -0.00001 -0.00023 0.00003 -0.00020 1.96032 D4 -1.96024 0.00000 0.00017 -0.00016 0.00000 -1.96024 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000425 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-3.598912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(4,1) 1.2056 -DE/DX = 0. ! ! R2 R(4,2) 1.2057 -DE/DX = 0. ! ! R3 R(4,3) 1.2057 -DE/DX = 0. ! ! R4 R(5,4) 1.5948 -DE/DX = -0.0001 ! ! R5 R(6,5) 1.1662 -DE/DX = -0.0002 ! ! R6 R(7,6) 1.0697 -DE/DX = 0. ! ! A1 A(1,4,2) 114.5715 -DE/DX = 0. ! ! A2 A(1,4,3) 114.5772 -DE/DX = 0. ! ! A3 A(2,4,3) 114.5442 -DE/DX = 0. ! ! A4 A(1,4,5) 103.7121 -DE/DX = 0. ! ! A5 A(2,4,5) 103.7108 -DE/DX = 0. ! ! A6 A(3,4,5) 103.7138 -DE/DX = 0. ! ! A7 L(4,5,6) 180.0099 -DE/DX = 0. ! ! A8 L(4,5,6) 179.9926 -DE/DX = 0. ! ! A9 L(5,6,7) 180.0073 -DE/DX = 0. ! ! A10 L(5,6,7) 180.0004 -DE/DX = 0. ! ! D1 D(3,4,1,2) 135.3473 -DE/DX = 0. ! ! D2 D(5,4,1,2) -112.3233 -DE/DX = 0. ! ! D3 D(5,4,1,3) 112.3294 -DE/DX = 0. ! ! D4 D(5,4,2,3) -112.3138 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -0.585902 -1.680868 -1.014925 2 1 -0.585738 -1.681618 1.013926 3 1 1.171091 -1.681588 -0.000310 4 5 -0.000180 -1.395557 -0.000472 5 7 0.000088 0.199217 0.000129 6 6 0.000133 1.365373 0.000365 7 1 0.000037 2.435103 0.000575 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028851 0.000000 3 H 2.028909 2.028576 0.000000 4 B 1.205649 1.205700 1.205690 0.000000 5 N 2.215500 2.215518 2.215554 1.594774 0.000000 6 C 3.264022 3.264155 3.264218 2.760930 1.166156 7 H 4.279694 4.279884 4.280013 3.830660 2.235886 6 7 6 C 0.000000 7 H 1.069729 0.000000 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 -1.681203 1.167619 -0.094302 2 1 -1.681391 -0.502102 1.058203 3 1 -1.681481 -0.665542 -0.963778 4 5 -1.395557 0.000099 -0.000006 5 7 0.199217 -0.000100 -0.000015 6 6 1.365373 0.000006 -0.000014 7 1 2.435103 0.000188 0.000096 ---------------------------------------------------------- Rotational constants (GHZ): 121.8323698 8.2942504 8.2941362 Isotopes: H-1,H-1,H-1,B-11,N-14,C-12,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 53 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 1 integral format. Two-electron integral symmetry is turned on. 53 basis functions 100 primitive gaussians 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.4089048725 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.69041 -11.37486 -7.53140 -1.30640 -0.88708 Alpha occ. eigenvalues -- -0.79852 -0.57623 -0.57622 -0.55224 -0.41100 Alpha occ. eigenvalues -- -0.41094 Alpha virt. eigenvalues -- 0.12523 0.12523 0.18341 0.29890 0.36880 Alpha virt. eigenvalues -- 0.36886 0.40484 0.41053 0.61450 0.61731 Alpha virt. eigenvalues -- 0.61734 0.72241 0.72242 0.83163 0.95165 Alpha virt. eigenvalues -- 1.04059 1.04061 1.06289 1.19452 1.19464 Alpha virt. eigenvalues -- 1.23729 1.35549 1.52006 1.52007 1.66124 Alpha virt. eigenvalues -- 1.70394 1.70394 1.73338 1.96180 1.96183 Alpha virt. eigenvalues -- 2.09538 2.09543 2.12387 2.24980 2.24991 Alpha virt. eigenvalues -- 2.89346 2.89346 3.02279 3.59105 3.90220 Alpha virt. eigenvalues -- 4.50135 4.59348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.753130 -0.022170 -0.022164 0.414760 -0.025617 -0.000714 2 H -0.022170 0.753175 -0.022197 0.414769 -0.025616 -0.000715 3 H -0.022164 -0.022197 0.753159 0.414769 -0.025614 -0.000714 4 B 0.414760 0.414769 0.414769 3.570470 0.150123 -0.032665 5 N -0.025617 -0.025616 -0.025614 0.150123 6.396147 0.824869 6 C -0.000714 -0.000715 -0.000714 -0.032665 0.824869 4.734481 7 H -0.000033 -0.000033 -0.000033 0.000760 -0.007569 0.337378 7 1 H -0.000033 2 H -0.000033 3 H -0.000033 4 B 0.000760 5 N -0.007569 6 C 0.337378 7 H 0.296292 Total atomic charges: 1 1 H -0.097192 2 H -0.097212 3 H -0.097205 4 B 0.067014 5 N -0.286723 6 C 0.138081 7 H 0.373239 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 B -0.224596 5 N -0.286723 6 C 0.511319 7 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 185.2109 Charge= 0.0000 electrons Dipole moment (Debye): X= 6.7060 Y= 0.0004 Z= 0.0000 Tot= 6.7060 Quadrupole moment (Debye-Ang): XX= -15.6512 YY= -21.3217 ZZ= -21.3222 XY= 0.0004 XZ= 0.0005 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 42.6242 YYY= -0.5112 ZZZ= -0.1262 XYY= 6.6785 XXY= 0.0025 XXZ= 0.0008 XZZ= 6.6792 YZZ= 0.5107 YYZ= 0.1260 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -174.7407 YYYY= -35.9622 ZZZZ= -35.9591 XXXY= 0.0029 XXXZ= 0.0029 YYYX= 0.7246 YYYZ= 0.0001 ZZZX= 0.1792 ZZZY= 0.0000 XXYY= -46.5404 XXZZ= -46.5414 YYZZ= -11.9867 XXYZ= -0.0001 YYXZ= -0.1784 ZZXY= -0.7235 N-N= 5.740890487251D+01 E-N=-3.919970161234D+02 KE= 1.188698310934D+02 1|1|GINC-UNK|FOpt|RMP2-FC|6-31G(d)|C1H4B1N1|PCUSER|22-Dec-1997|0||#RHF /6-31G* MP2 OPT||HCN BH3||0,1|H,-0.5859020618,-1.6808681335,-1.0149251 065|H,-0.5857377598,-1.6816183215,1.013926234|H,1.1710910609,-1.681588 3755,-0.0003097172|B,-0.0001795308,-1.3955570904,-0.000471839|N,0.0000 87544,0.1992170546,0.0001285609|C,0.0001327497,1.3653730621,0.00036542 28|H,0.0000371082,2.4351025275,0.000575322||Version=486-Windows-G94Rev B.2|HF=-119.2699909|MP2=-119.6515948|RMSD=4.544e-009|RMSF=4.602e-005|D ipole=0.0001565,2.4128387,0.0006032|PG=C01 [X(C1H4B1N1)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 4 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94