Entering Link 1 = L1.EXE PID= 3494. Copyright (c) 1992,1993 Gaussian, Inc. All Rights Reserved. This is part of the private, development version of the Gaussian 93(TM) system of programs. It is based on the the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under 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 92/DFT, Revision G.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1993. ********************************************************* Gaussian 92/DFT: 486-Windows-G92/DFT-RevG.3 19-May-1994 15-Sep-1995 ********************************************************* %chk=fn421m Default route: SCF=Direct MaxDisk=200000000 ----------------------------- #RHF/4-21G FREQ=NUMERICAL MP2 ----------------------------- 1/10=4,29=10000,30=1,38=11/1,3,6; 2/12=2,17=6,18=5/2; 3/5=5,6=4,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,27=200000000/1; 9/15=2,16=-3,27=200000000/6; 10/5=1,9=1/2; 6/7=2,8=2,9=2,10=2,22=-1/1; 7/12=2/1,2,3,16; 1/38=10/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; 3/5=5,6=4,11=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=1,27=200000000/1; 9/15=2,16=-3,27=200000000/6; 10/5=1,9=1/2; 6/7=2,8=2,9=2,10=2,22=-1/1; 7/7=1,12=2/1,2,3,16; 1/38=10/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=10/3; 99//99; ----- BC5H5 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B C 1 R2 C 1 R3 2 A3 C 2 R4 1 A4 3 0. 0 C 3 R5 1 A5 2 0. 0 H 2 R6 1 A6 3 180. 0 H 3 R7 1 A7 2 180. 0 C 4 R8 2 A8 1 0. 0 H 4 R9 2 A9 1 180. 0 H 5 R10 3 A10 1 180. 0 H 8 R11 4 A11 2 180. 0 Variables: R2 1.45203 R3 1.45175 R4 1.43747 R5 1.43805 R6 1.08195 R7 1.08191 R8 1.41291 R9 1.08909 R10 1.08908 R11 1.0865 A3 139.44936 A4 105.49752 A5 105.45623 A6 133.69885 A7 133.77325 A8 123.27901 A9 117.74022 A10 117.71491 A11 118.49915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. --------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.452 calculate D2E/DX2 analytically ! ! R3 1.4517 calculate D2E/DX2 analytically ! ! R4 1.4375 calculate D2E/DX2 analytically ! ! R5 1.4381 calculate D2E/DX2 analytically ! ! R6 1.0819 calculate D2E/DX2 analytically ! ! R7 1.0819 calculate D2E/DX2 analytically ! ! R8 1.4129 calculate D2E/DX2 analytically ! ! R9 1.0891 calculate D2E/DX2 analytically ! ! R10 1.0891 calculate D2E/DX2 analytically ! ! R11 1.0865 calculate D2E/DX2 analytically ! ! A3 139.4494 calculate D2E/DX2 analytically ! ! A4 105.4975 calculate D2E/DX2 analytically ! ! A5 105.4562 calculate D2E/DX2 analytically ! ! A6 133.6989 calculate D2E/DX2 analytically ! ! A7 133.7732 calculate D2E/DX2 analytically ! ! A8 123.279 calculate D2E/DX2 analytically ! ! A9 117.7402 calculate D2E/DX2 analytically ! ! A10 117.7149 calculate D2E/DX2 analytically ! ! A11 118.4991 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 29 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Numerical evaluation of force-constants. Nuclear Step-Size= 0.001000 Angstroms. ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 B 2 2 C 1 1.452029( 1) 3 3 C 1 1.451748( 2) 2 139.449( 11) 4 4 C 2 1.437468( 3) 1 105.498( 12) 3 0.000( 20) 0 5 5 C 3 1.438052( 4) 1 105.456( 13) 2 0.000( 21) 0 6 6 H 2 1.081949( 5) 1 133.699( 14) 3 180.000( 22) 0 7 7 H 3 1.081915( 6) 1 133.773( 15) 2 180.000( 23) 0 8 8 C 4 1.412907( 7) 2 123.279( 16) 1 0.000( 24) 0 9 9 H 4 1.089091( 8) 2 117.740( 17) 1 180.000( 25) 0 10 10 H 5 1.089079( 9) 3 117.715( 18) 1 180.000( 26) 0 11 11 H 8 1.086505( 10) 4 118.499( 19) 2 180.000( 27) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.452029 3 6 0.943810 0.000000 -1.103084 4 6 1.385205 0.000000 1.836116 5 6 2.246125 0.000000 -0.493191 6 1 -0.782229 0.000000 2.199513 7 1 0.836804 0.000000 -2.179694 8 6 2.447916 0.000000 0.905013 9 1 1.616150 0.000000 2.900439 10 1 3.113716 0.000000 -1.151506 11 1 3.467086 0.000000 1.281558 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 C 1.452029 0.000000 3 C 1.451748 2.723854 0.000000 4 C 2.300025 1.437468 2.972158 0.000000 5 C 2.299633 2.971356 1.438052 2.483314 0.000000 6 H 2.334468 1.081949 3.726440 2.197687 4.052354 7 H 2.334804 3.726882 1.081915 4.053082 2.197835 8 C 2.609855 2.508290 2.508942 1.412907 1.412690 9 H 3.320314 2.170215 4.059586 1.089091 3.451606 10 H 3.319818 4.058770 2.170446 3.451613 1.089079 11 H 3.696360 3.471274 3.471806 2.154475 2.154177 6 7 8 9 10 6 H 0.000000 7 H 4.668910 0.000000 8 C 3.479880 3.480101 0.000000 9 H 2.498703 5.139565 2.161841 0.000000 10 H 5.138843 2.498299 2.161610 4.319833 0.000000 11 H 4.347334 4.347258 1.086505 2.459011 2.458591 11 11 H 0.000000 Interatomic angles: C2-B1-C3=139.4494 B1-C2-C4=105.4975 B1-C3-C5=105.4562 B1-C2-H6=133.6989 C4-C2-H6=120.8036 B1-C3-H7=133.7732 C5-C3-H7=120.7705 C2-C4-C8=123.279 C2-C4-H9=117.7402 C8-C4-H9=118.9808 C3-C5-H10=117.7149 C4-C8-H11=118.4991 Stoichiometry C5H5B Framework group CS[SG(C5H5B)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.000101 -1.343102 0.000000 2 6 -1.361850 -0.839638 0.000000 3 6 1.362003 -0.840315 0.000000 4 6 -1.241816 0.592810 0.000000 5 6 1.241498 0.592679 0.000000 6 1 -2.334187 -1.314165 0.000000 7 1 2.334723 -1.313978 0.000000 8 6 0.000000 1.266753 0.000000 9 1 -2.160038 1.178463 0.000000 10 1 2.159795 1.178190 0.000000 11 1 0.000192 2.353258 0.000000 ---------------------------------------------------------- Rotational constants (GHZ): 6.6333056 4.9592901 2.8377154 Isotopes: B-11,C-12,C-12,C-12,C-12,H-1,H-1,C-12,H-1,H-1,H-1 Standard basis: 4-21G (6D, 7F) There are 52 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666807631 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Projected INDO Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427093669 A.U. after 15 cycles Convg = 0.6665D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318177D+01 E2 = -0.4842804279D+00 EUMP2 = -0.21691137409671D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627086D-01 E2= -0.6094342268D-01 alpha-beta T2 = 0.1570691855D+00 E2= -0.3623935825D+00 beta-beta T2 = 0.2791627086D-01 E2= -0.6094342268D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620596 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518613 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359792 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767484 2 C -0.558257 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767484 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= 0.0000 XYY= -0.0062 XXY= 0.7952 XXZ= 0.0000 XZZ= -0.0019 YZZ= 2.1838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806666807631D+02 E-N=-8.651205197724D+02 KE= 2.168029583583D+02 Symmetry A' KE= 2.108109058433D+02 Symmetry A" KE= 5.992052514978D+00 ***** AXES RESTORED TO ORIGINAL SET ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000008556 0.000000000 0.000070842 2 6 -0.000177186 0.000000000 -0.000052487 3 6 0.000155802 0.000000000 0.000010182 4 6 0.000089181 0.000000000 0.000013282 5 6 -0.000107830 0.000000000 -0.000123739 6 1 0.000026752 0.000000000 0.000007145 7 1 -0.000023517 0.000000000 0.000012628 8 6 0.000017855 0.000000000 0.000057506 9 1 0.000012502 0.000000000 0.000004874 10 1 0.000017880 0.000000000 -0.000003386 11 1 -0.000019994 0.000000000 0.000003153 ------------------------------------------------------------------- MAX 0.000177186 RMS 0.000056331 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 C 1 0.000033( 1) 3 C 1 0.000107( 2) 2 0.000341( 11) 4 C 2 0.000117( 3) 1 0.000249( 12) 3 0.000000( 20) 0 5 C 3 -0.000135( 4) 1 0.000192( 13) 2 0.000000( 21) 0 6 H 2 -0.000014( 5) 1 0.000048( 14) 3 0.000000( 22) 0 7 H 3 -0.000010( 6) 1 -0.000050( 15) 2 0.000000( 23) 0 8 C 4 -0.000042( 7) 2 0.000138( 16) 1 0.000000( 24) 0 9 H 4 0.000007( 8) 2 0.000023( 17) 1 0.000000( 25) 0 10 H 5 0.000016( 9) 3 0.000017( 18) 1 0.000000( 26) 0 11 H 8 -0.000018( 10) 4 -0.000020( 19) 2 0.000000( 27) 0 ------------------------------------------------------------------------ MAX 0.000340697 RMS 0.000103240 D2Numr ... symmetry will be used. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666928700 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427092429 A.U. after 10 cycles Convg = 0.7373D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318144D+01 E2 = -0.4842803904D+00 EUMP2 = -0.21691137281946D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791623820D-01 E2= -0.6094339309D-01 alpha-beta T2 = 0.1570691772D+00 E2= -0.3623936042D+00 beta-beta T2 = 0.2791623820D-01 E2= -0.6094339309D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25974 -11.25965 -11.22669 -11.22587 -11.22562 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61112 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00558 1.00943 1.05372 1.06483 1.07065 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29696 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620597 0.446275 0.447022 -0.103008 -0.103186 -0.021551 2 C 0.446275 5.518495 -0.003590 0.357835 -0.016242 0.368098 3 C 0.447022 -0.003590 5.518503 -0.016180 0.357743 0.000987 4 C -0.103008 0.357835 -0.016180 5.359896 -0.084146 -0.025068 5 C -0.103186 -0.016242 0.357743 -0.084146 5.359846 -0.000015 6 H -0.021551 0.368098 0.000987 -0.025068 -0.000015 0.476811 7 H -0.021601 0.000990 0.368022 -0.000016 -0.024953 -0.000012 8 C -0.041039 -0.076937 -0.076936 0.371005 0.371403 0.002662 9 H 0.004272 -0.039750 -0.000034 0.374534 0.002960 -0.004223 10 H 0.004269 -0.000034 -0.039727 0.002961 0.374553 0.000001 11 H 0.000468 0.002817 0.002815 -0.036958 -0.036974 -0.000042 7 8 9 10 11 1 B -0.021601 -0.041039 0.004272 0.004269 0.000468 2 C 0.000990 -0.076937 -0.039750 -0.000034 0.002817 3 C 0.368022 -0.076936 -0.000034 -0.039727 0.002815 4 C -0.000016 0.371005 0.374534 0.002961 -0.036958 5 C -0.024953 0.371403 0.002960 0.374553 -0.036974 6 H -0.000012 0.002662 -0.004223 0.000001 -0.000042 7 H 0.476677 0.002658 0.000001 -0.004236 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038749 0.378855 9 H 0.000001 -0.038725 0.501383 -0.000067 -0.002289 10 H -0.004236 -0.038749 -0.000067 0.501336 -0.002298 11 H -0.000041 0.378855 -0.002289 -0.002298 0.501807 Total atomic charges: 1 1 B 0.767482 2 C -0.557957 3 C -0.558625 4 C -0.200855 5 C -0.200988 6 H 0.202352 7 H 0.202512 8 C -0.249688 9 H 0.201938 10 H 0.201990 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767482 2 C -0.355605 3 C -0.356113 4 C 0.001083 5 C 0.001002 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0005 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0028 YYY= 1.5849 ZZZ= 0.0000 XYY= -0.0051 XXY= 0.7952 XXZ= 0.0000 XZZ= -0.0065 YZZ= 2.1838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2305 XXXY= 0.0384 XXXZ= 0.0000 YYYX= 0.0409 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0172 N-N= 1.806666928700D+02 E-N=-8.651205492706D+02 KE= 2.168029658445D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001285850 0.000031200 0.000000000 2 6 0.000584899 -0.000257413 0.000000000 3 6 0.000645815 0.000224013 0.000000000 4 6 -0.000039447 -0.000046098 0.000000000 5 6 0.000020690 -0.000009693 0.000000000 6 1 0.000021949 0.000000855 0.000000000 7 1 -0.000000635 0.000009135 0.000000000 8 6 0.000051282 0.000036675 0.000000000 9 1 -0.000001927 0.000015623 0.000000000 10 1 0.000007685 0.000013365 0.000000000 11 1 -0.000004461 -0.000017664 0.000000000 ------------------------------------------------------------------- MAX 0.001285850 RMS 0.000277411 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666852646 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427092560 A.U. after 11 cycles Convg = 0.8580D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318217D+01 E2 = -0.4842804991D+00 EUMP2 = -0.21691137305915D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791628340D-01 E2= -0.6094343584D-01 alpha-beta T2 = 0.1570692489D+00 E2= -0.3623936274D+00 beta-beta T2 = 0.2791628340D-01 E2= -0.6094343584D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22588 -11.22561 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00558 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19825 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620597 0.446806 0.446490 -0.103168 -0.103026 -0.021630 2 C 0.446806 5.518731 -0.003590 0.357794 -0.016215 0.368011 3 C 0.446490 -0.003590 5.518269 -0.016208 0.357784 0.000989 4 C -0.103168 0.357794 -0.016208 5.359689 -0.084146 -0.024959 5 C -0.103026 -0.016215 0.357784 -0.084146 5.360053 -0.000016 6 H -0.021630 0.368011 0.000989 -0.024959 -0.000016 0.476755 7 H -0.021522 0.000988 0.368108 -0.000016 -0.025062 -0.000012 8 C -0.041039 -0.077005 -0.076868 0.371316 0.371092 0.002662 9 H 0.004274 -0.039749 -0.000034 0.374555 0.002959 -0.004236 10 H 0.004267 -0.000034 -0.039728 0.002962 0.374532 0.000001 11 H 0.000468 0.002817 0.002814 -0.036947 -0.036985 -0.000042 7 8 9 10 11 1 B -0.021522 -0.041039 0.004274 0.004267 0.000468 2 C 0.000988 -0.077005 -0.039749 -0.000034 0.002817 3 C 0.368108 -0.076868 -0.000034 -0.039728 0.002814 4 C -0.000016 0.371316 0.374555 0.002962 -0.036947 5 C -0.025062 0.371092 0.002959 0.374532 -0.036985 6 H -0.000012 0.002662 -0.004236 0.000001 -0.000042 7 H 0.476732 0.002659 0.000001 -0.004224 -0.000042 8 C 0.002659 5.395491 -0.038724 -0.038751 0.378855 9 H 0.000001 -0.038724 0.501341 -0.000067 -0.002290 10 H -0.004224 -0.038751 -0.000067 0.501379 -0.002296 11 H -0.000042 0.378855 -0.002290 -0.002296 0.501807 Total atomic charges: 1 1 B 0.767483 2 C -0.558555 3 C -0.558027 4 C -0.200871 5 C -0.200971 6 H 0.202475 7 H 0.202389 8 C -0.249688 9 H 0.201970 10 H 0.201958 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.356081 3 C -0.355638 4 C 0.001098 5 C 0.000986 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0009 Y= -0.5142 Z= 0.0000 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0036 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0218 YYY= 1.5849 ZZZ= 0.0000 XYY= -0.0073 XXY= 0.7951 XXZ= 0.0000 XZZ= 0.0028 YZZ= 2.1838 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4864 ZZZZ= -46.2306 XXXY= -0.0065 XXXZ= 0.0000 YYYX= 0.0378 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0045 N-N= 1.806666852646D+02 E-N=-8.651205303730D+02 KE= 2.168029616816D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.001158880 0.000031313 0.000000000 2 6 -0.000612360 -0.000110082 0.000000000 3 6 -0.000553816 0.000076616 0.000000000 4 6 0.000076380 0.000222611 0.000000000 5 6 0.000136654 -0.000278391 0.000000000 6 1 -0.000016854 0.000054332 0.000000000 7 1 -0.000039306 -0.000044447 0.000000000 8 6 -0.000146781 0.000036675 0.000000000 9 1 0.000001454 0.000011208 0.000000000 10 1 0.000011068 0.000017827 0.000000000 11 1 -0.000015319 -0.000017662 0.000000000 ------------------------------------------------------------------- MAX 0.001158880 RMS 0.000259720 Re-enter D2Numr: IAtom= 1 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6798530886 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.996D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427110203 A.U. after 11 cycles Convg = 0.5475D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101306693D+01 E2 = -0.4842635773D+00 EUMP2 = -0.21691137377985D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791305982D-01 E2= -0.6094203203D-01 alpha-beta T2 = 0.1570503134D+00 E2= -0.3623795132D+00 beta-beta T2 = 0.2791305982D-01 E2= -0.6094203203D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25975 -11.25970 -11.22669 -11.22573 -11.22570 Alpha occ. eigenvalues -- -7.62800 -1.11367 -1.00891 -0.92999 -0.80559 Alpha occ. eigenvalues -- -0.73312 -0.67850 -0.60678 -0.57604 -0.56908 Alpha occ. eigenvalues -- -0.50614 -0.48064 -0.47999 -0.33556 -0.29602 Alpha virt. eigenvalues -- 0.08922 0.13339 0.17467 0.26090 0.31778 Alpha virt. eigenvalues -- 0.33854 0.35334 0.35550 0.37027 0.41149 Alpha virt. eigenvalues -- 0.42451 0.49439 0.50821 0.61112 0.67159 Alpha virt. eigenvalues -- 0.67639 0.69229 0.86224 0.92712 0.99757 Alpha virt. eigenvalues -- 1.00582 1.00943 1.05370 1.06497 1.07082 Alpha virt. eigenvalues -- 1.10089 1.11355 1.18200 1.19862 1.28973 Alpha virt. eigenvalues -- 1.29699 1.30981 1.32127 1.38605 1.42989 Alpha virt. eigenvalues -- 1.49924 1.67497 1.70190 1.70973 1.76270 Alpha virt. eigenvalues -- 1.93394 2.13394 2.16931 2.57892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620346 0.446529 0.446745 -0.103240 -0.103258 -0.021570 2 C 0.446529 5.518772 -0.003504 0.357801 -0.016248 0.368078 3 C 0.446745 -0.003504 5.518545 -0.016214 0.357750 0.000987 4 C -0.103240 0.357801 -0.016214 5.360087 -0.084161 -0.024994 5 C -0.103258 -0.016248 0.357750 -0.084161 5.360245 -0.000016 6 H -0.021570 0.368078 0.000987 -0.024994 -0.000016 0.476652 7 H -0.021541 0.000988 0.368088 -0.000016 -0.024988 -0.000012 8 C -0.041097 -0.076984 -0.076915 0.371166 0.371253 0.002662 9 H 0.004278 -0.039740 -0.000034 0.374538 0.002960 -0.004231 10 H 0.004273 -0.000034 -0.039718 0.002962 0.374537 0.000001 11 H 0.000467 0.002818 0.002815 -0.036947 -0.036974 -0.000042 7 8 9 10 11 1 B -0.021541 -0.041097 0.004278 0.004273 0.000467 2 C 0.000988 -0.076984 -0.039740 -0.000034 0.002818 3 C 0.368088 -0.076915 -0.000034 -0.039718 0.002815 4 C -0.000016 0.371166 0.374538 0.002962 -0.036947 5 C -0.024988 0.371253 0.002960 0.374537 -0.036974 6 H -0.000012 0.002662 -0.004231 0.000001 -0.000042 7 H 0.476573 0.002658 0.000001 -0.004232 -0.000041 8 C 0.002658 5.395635 -0.038720 -0.038745 0.378870 9 H 0.000001 -0.038720 0.501335 -0.000067 -0.002291 10 H -0.004232 -0.038745 -0.000067 0.501331 -0.002298 11 H -0.000041 0.378870 -0.002291 -0.002298 0.501774 Total atomic charges: 1 1 B 0.768068 2 C -0.558476 3 C -0.558546 4 C -0.200983 5 C -0.201100 6 H 0.202485 7 H 0.202522 8 C -0.249781 9 H 0.201970 10 H 0.201990 11 H 0.191849 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.768068 2 C -0.355991 3 C -0.356023 4 C 0.000987 5 C 0.000890 6 H 0.000000 7 H 0.000000 8 C -0.057932 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.2934 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5122 Z= 0.0000 Tot= 0.5122 Quadrupole moment (Debye-Ang): XX= -31.3125 YY= -30.9825 ZZ= -40.7879 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5905 ZZZ= 0.0000 XYY= -0.0062 XXY= 0.7826 XXZ= 0.0000 XZZ= -0.0019 YZZ= 2.1755 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4693 YYYY= -232.4596 ZZZZ= -46.2254 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0393 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.0941 XXZZ= -71.3873 YYZZ= -56.8284 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806798530886D+02 E-N=-8.651476982493D+02 KE= 2.168046485116D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063537 -0.000364905 0.000000000 2 6 -0.000156390 -0.000058690 0.000000000 3 6 0.000188793 0.000275135 0.000000000 4 6 -0.000029696 0.000149681 0.000000000 5 6 0.000126755 -0.000082627 0.000000000 6 1 0.000024813 0.000016913 0.000000000 7 1 -0.000042201 -0.000028308 0.000000000 8 6 -0.000047778 0.000072823 0.000000000 9 1 0.000003407 0.000019612 0.000000000 10 1 0.000005726 0.000021780 0.000000000 11 1 -0.000009892 -0.000021413 0.000000000 ------------------------------------------------------------------- MAX 0.000364905 RMS 0.000100777 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6535063195 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427076288 A.U. after 10 cycles Convg = 0.5983D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101329699D+01 E2 = -0.4842973649D+00 EUMP2 = -0.21691137365325D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791949165D-01 E2= -0.6094482351D-01 alpha-beta T2 = 0.1570881216D+00 E2= -0.3624077179D+00 beta-beta T2 = 0.2791949165D-01 E2= -0.6094482351D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25969 -11.25964 -11.22669 -11.22580 -11.22576 Alpha occ. eigenvalues -- -7.62821 -1.11350 -1.00876 -0.92992 -0.80553 Alpha occ. eigenvalues -- -0.73306 -0.67845 -0.60653 -0.57603 -0.56911 Alpha occ. eigenvalues -- -0.50614 -0.48053 -0.47987 -0.33549 -0.29595 Alpha virt. eigenvalues -- 0.08878 0.13343 0.17451 0.26092 0.31784 Alpha virt. eigenvalues -- 0.33855 0.35329 0.35539 0.37028 0.41154 Alpha virt. eigenvalues -- 0.42447 0.49443 0.50819 0.61111 0.67151 Alpha virt. eigenvalues -- 0.67636 0.69253 0.86226 0.92714 0.99746 Alpha virt. eigenvalues -- 1.00532 1.00942 1.05374 1.06471 1.07045 Alpha virt. eigenvalues -- 1.10091 1.11354 1.18200 1.19787 1.28977 Alpha virt. eigenvalues -- 1.29694 1.31005 1.32130 1.38610 1.42985 Alpha virt. eigenvalues -- 1.49936 1.67478 1.70185 1.70976 1.76266 Alpha virt. eigenvalues -- 1.93332 2.13360 2.16874 2.57865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620848 0.446551 0.446767 -0.102936 -0.102955 -0.021611 2 C 0.446551 5.518454 -0.003676 0.357828 -0.016209 0.368032 3 C 0.446767 -0.003676 5.518228 -0.016174 0.357777 0.000989 4 C -0.102936 0.357828 -0.016174 5.359498 -0.084131 -0.025033 5 C -0.102955 -0.016209 0.357777 -0.084131 5.359654 -0.000015 6 H -0.021611 0.368032 0.000989 -0.025033 -0.000015 0.476914 7 H -0.021582 0.000990 0.368042 -0.000016 -0.025027 -0.000012 8 C -0.040981 -0.076957 -0.076888 0.371155 0.371243 0.002662 9 H 0.004268 -0.039759 -0.000034 0.374550 0.002960 -0.004228 10 H 0.004263 -0.000034 -0.039737 0.002961 0.374548 0.000001 11 H 0.000468 0.002817 0.002814 -0.036958 -0.036985 -0.000042 7 8 9 10 11 1 B -0.021582 -0.040981 0.004268 0.004263 0.000468 2 C 0.000990 -0.076957 -0.039759 -0.000034 0.002817 3 C 0.368042 -0.076888 -0.000034 -0.039737 0.002814 4 C -0.000016 0.371155 0.374550 0.002961 -0.036958 5 C -0.025027 0.371243 0.002960 0.374548 -0.036985 6 H -0.000012 0.002662 -0.004228 0.000001 -0.000042 7 H 0.476835 0.002659 0.000001 -0.004228 -0.000042 8 C 0.002659 5.395346 -0.038729 -0.038754 0.378841 9 H 0.000001 -0.038729 0.501388 -0.000067 -0.002288 10 H -0.004228 -0.038754 -0.000067 0.501384 -0.002296 11 H -0.000042 0.378841 -0.002288 -0.002296 0.501841 Total atomic charges: 1 1 B 0.766899 2 C -0.558037 3 C -0.558107 4 C -0.200744 5 C -0.200860 6 H 0.202342 7 H 0.202379 8 C -0.249596 9 H 0.201937 10 H 0.201958 11 H 0.191830 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.766899 2 C -0.355695 3 C -0.355729 4 C 0.001193 5 C 0.001097 6 H 0.000000 7 H 0.000000 8 C -0.057766 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3872 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5162 Z= 0.0000 Tot= 0.5162 Quadrupole moment (Debye-Ang): XX= -31.3223 YY= -30.9657 ZZ= -40.7919 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5793 ZZZ= 0.0000 XYY= -0.0062 XXY= 0.8077 XXZ= 0.0000 XZZ= -0.0019 YZZ= 2.1921 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5554 YYYY= -232.5132 ZZZZ= -46.2357 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1442 XXZZ= -71.3936 YYZZ= -56.8636 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806535063195D+02 E-N=-8.650933342371D+02 KE= 2.168012677217D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063425 0.000430261 0.000000000 2 6 0.000131783 -0.000310320 0.000000000 3 6 -0.000099662 0.000023996 0.000000000 4 6 0.000066584 0.000026881 0.000000000 5 6 0.000030643 -0.000205416 0.000000000 6 1 -0.000019663 0.000038244 0.000000000 7 1 0.000002205 -0.000007036 0.000000000 8 6 -0.000047723 0.000000663 0.000000000 9 1 -0.000003876 0.000007223 0.000000000 10 1 0.000013021 0.000009419 0.000000000 11 1 -0.000009888 -0.000013916 0.000000000 ------------------------------------------------------------------- MAX 0.000430261 RMS 0.000105372 Re-enter D2Numr: IAtom= 1 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666735180 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427093534 A.U. after 11 cycles Convg = 0.2757D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318201D+01 E2 = -0.4842804785D+00 EUMP2 = -0.21691137401265D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627608D-01 E2= -0.6094342842D-01 alpha-beta T2 = 0.1570692272D+00 E2= -0.3623936217D+00 beta-beta T2 = 0.2791627608D-01 E2= -0.6094342842D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19824 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620597 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518613 -0.003590 0.357815 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357815 -0.016194 5.359793 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767483 2 C -0.558256 3 C -0.558327 4 C -0.200863 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.355843 3 C -0.355876 4 C 0.001091 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057849 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= 0.0009 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0000 YZ= -0.0015 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0192 XYY= -0.0062 XXY= 0.7952 XXZ= -0.0071 XZZ= -0.0019 YZZ= 2.1838 YYZ= -0.0021 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4865 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0153 ZZZX= 0.0000 ZZZY= 0.0257 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= 0.0088 YYXZ= 0.0000 ZZXY= 0.0108 N-N= 1.806666735180D+02 E-N=-8.651205039975D+02 KE= 2.168029572610D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063480 0.000032688 -0.000086566 2 6 -0.000012052 -0.000184430 0.000058770 3 6 0.000044317 0.000149629 0.000058609 4 6 0.000018447 0.000088240 0.000002869 5 6 0.000078690 -0.000144058 0.000002884 6 1 0.000002570 0.000027568 -0.000005173 7 1 -0.000019993 -0.000017680 -0.000005155 8 6 -0.000047749 0.000036684 -0.000002140 9 1 -0.000000235 0.000013420 -0.000010567 10 1 0.000009375 0.000015601 -0.000010522 11 1 -0.000009890 -0.000017662 -0.000003008 ------------------------------------------------------------------- MAX 0.000184430 RMS 0.000060150 Re-enter D2Numr: IAtom= 1 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6784313560 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.995D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427101455 A.U. after 11 cycles Convg = 0.5391D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310824D+01 E2 = -0.4842712890D+00 EUMP2 = -0.21691137274365D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791422220D-01 E2= -0.6094285390D-01 alpha-beta T2 = 0.1570570858D+00 E2= -0.3623855812D+00 beta-beta T2 = 0.2791422220D-01 E2= -0.6094285390D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25970 -11.25965 -11.22668 -11.22576 -11.22567 Alpha occ. eigenvalues -- -7.62798 -1.11361 -1.00882 -0.92995 -0.80554 Alpha occ. eigenvalues -- -0.73312 -0.67838 -0.60660 -0.57602 -0.56904 Alpha occ. eigenvalues -- -0.50614 -0.48065 -0.47996 -0.33551 -0.29603 Alpha virt. eigenvalues -- 0.08898 0.13343 0.17465 0.26089 0.31775 Alpha virt. eigenvalues -- 0.33851 0.35342 0.35545 0.37030 0.41158 Alpha virt. eigenvalues -- 0.42442 0.49453 0.50815 0.61110 0.67139 Alpha virt. eigenvalues -- 0.67636 0.69250 0.86254 0.92741 0.99752 Alpha virt. eigenvalues -- 1.00574 1.00944 1.05375 1.06484 1.07079 Alpha virt. eigenvalues -- 1.10093 1.11357 1.18205 1.19842 1.28955 Alpha virt. eigenvalues -- 1.29690 1.31001 1.32111 1.38598 1.42971 Alpha virt. eigenvalues -- 1.49952 1.67498 1.70193 1.70983 1.76286 Alpha virt. eigenvalues -- 1.93379 2.13385 2.16908 2.57867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620341 0.446778 0.446647 -0.103095 -0.103096 -0.021542 2 C 0.446778 5.518736 -0.003581 0.357869 -0.016247 0.367835 3 C 0.446647 -0.003581 5.518298 -0.016200 0.357856 0.000988 4 C -0.103095 0.357869 -0.016200 5.359693 -0.084153 -0.025014 5 C -0.103096 -0.016247 0.357856 -0.084153 5.359883 -0.000015 6 H -0.021542 0.367835 0.000988 -0.025014 -0.000015 0.476994 7 H -0.021573 0.000991 0.368064 -0.000016 -0.025011 -0.000012 8 C -0.041047 -0.077093 -0.076895 0.371195 0.371259 0.002666 9 H 0.004264 -0.039689 -0.000034 0.374573 0.002958 -0.004236 10 H 0.004267 -0.000034 -0.039727 0.002961 0.374547 0.000001 11 H 0.000469 0.002821 0.002814 -0.036954 -0.036980 -0.000042 7 8 9 10 11 1 B -0.021573 -0.041047 0.004264 0.004267 0.000469 2 C 0.000991 -0.077093 -0.039689 -0.000034 0.002821 3 C 0.368064 -0.076895 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371195 0.374573 0.002961 -0.036954 5 C -0.025011 0.371259 0.002958 0.374547 -0.036980 6 H -0.000012 0.002666 -0.004236 0.000001 -0.000042 7 H 0.476742 0.002659 0.000001 -0.004231 -0.000041 8 C 0.002659 5.395570 -0.038736 -0.038752 0.378836 9 H 0.000001 -0.038736 0.501286 -0.000067 -0.002286 10 H -0.004231 -0.038752 -0.000067 0.501355 -0.002297 11 H -0.000041 0.378836 -0.002286 -0.002297 0.501848 Total atomic charges: 1 1 B 0.767588 2 C -0.558389 3 C -0.558231 4 C -0.200859 5 C -0.201003 6 H 0.202376 7 H 0.202427 8 C -0.249662 9 H 0.201965 10 H 0.201976 11 H 0.191812 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767588 2 C -0.356013 3 C -0.355804 4 C 0.001106 5 C 0.000973 6 H 0.000000 7 H 0.000000 8 C -0.057850 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.2795 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0005 Y= -0.5144 Z= 0.0000 Tot= 0.5144 Quadrupole moment (Debye-Ang): XX= -31.3170 YY= -30.9727 ZZ= -40.7885 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0073 YYY= 1.5793 ZZZ= 0.0000 XYY= -0.0113 XXY= 0.7993 XXZ= 0.0000 XZZ= -0.0068 YZZ= 2.1825 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4395 YYYY= -232.4788 ZZZZ= -46.2263 XXXY= 0.0183 XXXZ= 0.0000 YYYX= 0.0450 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1086 XXZZ= -71.3767 YYZZ= -56.8430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0134 N-N= 1.806784313560D+02 E-N=-8.651455225427D+02 KE= 2.168039208392D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000536603 -0.000112211 0.000000018 2 6 -0.001416190 -0.000312311 -0.000000014 3 6 0.000083379 0.000155780 -0.000000014 4 6 0.000225156 0.000165387 0.000000011 5 6 0.000092200 -0.000180130 0.000000011 6 1 0.000580560 0.000237898 -0.000000007 7 1 -0.000014968 -0.000012580 -0.000000007 8 6 -0.000083522 0.000092808 -0.000000003 9 1 -0.000009698 -0.000035776 0.000000003 10 1 0.000009090 0.000013750 0.000000003 11 1 -0.000002611 -0.000012616 -0.000000001 ------------------------------------------------------------------- MAX 0.001416190 RMS 0.000299763 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6549386046 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.998D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427083090 A.U. after 11 cycles Convg = 0.7232D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101325596D+01 E2 = -0.4842897057D+00 EUMP2 = -0.21691137279524D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791833257D-01 E2= -0.6094400760D-01 alpha-beta T2 = 0.1570814037D+00 E2= -0.3624016905D+00 beta-beta T2 = 0.2791833257D-01 E2= -0.6094400760D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25975 -11.25969 -11.22670 -11.22582 -11.22574 Alpha occ. eigenvalues -- -7.62823 -1.11356 -1.00885 -0.92995 -0.80559 Alpha occ. eigenvalues -- -0.73306 -0.67857 -0.60671 -0.57605 -0.56915 Alpha occ. eigenvalues -- -0.50615 -0.48052 -0.47990 -0.33554 -0.29594 Alpha virt. eigenvalues -- 0.08902 0.13339 0.17453 0.26093 0.31788 Alpha virt. eigenvalues -- 0.33859 0.35322 0.35545 0.37026 0.41144 Alpha virt. eigenvalues -- 0.42457 0.49429 0.50825 0.61113 0.67171 Alpha virt. eigenvalues -- 0.67640 0.69232 0.86197 0.92686 0.99751 Alpha virt. eigenvalues -- 1.00540 1.00942 1.05369 1.06483 1.07049 Alpha virt. eigenvalues -- 1.10088 1.11353 1.18195 1.19807 1.28995 Alpha virt. eigenvalues -- 1.29703 1.30985 1.32147 1.38617 1.43003 Alpha virt. eigenvalues -- 1.49907 1.67476 1.70182 1.70965 1.76250 Alpha virt. eigenvalues -- 1.93347 2.13369 2.16897 2.57890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620854 0.446302 0.446865 -0.103081 -0.103116 -0.021638 2 C 0.446302 5.518487 -0.003599 0.357760 -0.016210 0.368274 3 C 0.446865 -0.003599 5.518475 -0.016188 0.357671 0.000988 4 C -0.103081 0.357760 -0.016188 5.359891 -0.084139 -0.025013 5 C -0.103116 -0.016210 0.357671 -0.084139 5.360015 -0.000016 6 H -0.021638 0.368274 0.000988 -0.025013 -0.000016 0.476573 7 H -0.021549 0.000987 0.368067 -0.000016 -0.025005 -0.000012 8 C -0.041031 -0.076849 -0.076909 0.371126 0.371237 0.002658 9 H 0.004283 -0.039810 -0.000034 0.374516 0.002961 -0.004223 10 H 0.004269 -0.000034 -0.039727 0.002962 0.374538 0.000001 11 H 0.000467 0.002814 0.002815 -0.036951 -0.036979 -0.000041 7 8 9 10 11 1 B -0.021549 -0.041031 0.004283 0.004269 0.000467 2 C 0.000987 -0.076849 -0.039810 -0.000034 0.002814 3 C 0.368067 -0.076909 -0.000034 -0.039727 0.002815 4 C -0.000016 0.371126 0.374516 0.002962 -0.036951 5 C -0.025005 0.371237 0.002961 0.374538 -0.036979 6 H -0.000012 0.002658 -0.004223 0.000001 -0.000041 7 H 0.476666 0.002658 0.000001 -0.004230 -0.000042 8 C 0.002658 5.395411 -0.038714 -0.038747 0.378875 9 H 0.000001 -0.038714 0.501438 -0.000067 -0.002293 10 H -0.004230 -0.038747 -0.000067 0.501359 -0.002297 11 H -0.000042 0.378875 -0.002293 -0.002297 0.501767 Total atomic charges: 1 1 B 0.767376 2 C -0.558122 3 C -0.558422 4 C -0.200867 5 C -0.200957 6 H 0.202450 7 H 0.202474 8 C -0.249714 9 H 0.201942 10 H 0.201972 11 H 0.191867 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767376 2 C -0.355672 3 C -0.355948 4 C 0.001076 5 C 0.001015 6 H 0.000000 7 H 0.000000 8 C -0.057848 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.4011 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0001 Y= -0.5140 Z= 0.0000 Tot= 0.5140 Quadrupole moment (Debye-Ang): XX= -31.3177 YY= -30.9755 ZZ= -40.7913 XY= 0.0031 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0263 YYY= 1.5905 ZZZ= 0.0000 XYY= -0.0011 XXY= 0.7910 XXZ= 0.0000 XZZ= 0.0031 YZZ= 2.1851 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5853 YYYY= -232.4941 ZZZZ= -46.2348 XXXY= 0.0136 XXXZ= 0.0000 YYYX= 0.0336 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1298 XXZZ= -71.4042 YYZZ= -56.8489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0083 N-N= 1.806549386046D+02 E-N=-8.650955345584D+02 KE= 2.168020028607D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000660669 0.000175951 0.000000000 2 6 0.001391881 -0.000053076 0.000000000 3 6 0.000005624 0.000143663 0.000000000 4 6 -0.000188370 0.000010918 0.000000000 5 6 0.000065233 -0.000108019 0.000000000 6 1 -0.000578364 -0.000184617 0.000000000 7 1 -0.000025019 -0.000022778 0.000000000 8 6 -0.000012027 -0.000019418 0.000000000 9 1 0.000009226 0.000062633 0.000000000 10 1 0.000009661 0.000017453 0.000000000 11 1 -0.000017177 -0.000022709 0.000000000 ------------------------------------------------------------------- MAX 0.001391881 RMS 0.000294148 Re-enter D2Numr: IAtom= 2 IXYZ=1 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6765904895 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.992D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427124280 A.U. after 11 cycles Convg = 0.6773D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101301841D+01 E2 = -0.4842486702D+00 EUMP2 = -0.21691137294997D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791120345D-01 E2= -0.6093885312D-01 alpha-beta T2 = 0.1570433386D+00 E2= -0.3623709639D+00 beta-beta T2 = 0.2791120345D-01 E2= -0.6093885312D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 2.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25969 -11.25955 -11.22665 -11.22575 -11.22572 Alpha occ. eigenvalues -- -7.62815 -1.11365 -1.00893 -0.92993 -0.80549 Alpha occ. eigenvalues -- -0.73311 -0.67845 -0.60662 -0.57593 -0.56920 Alpha occ. eigenvalues -- -0.50621 -0.48048 -0.47997 -0.33562 -0.29592 Alpha virt. eigenvalues -- 0.08889 0.13353 0.17451 0.26090 0.31777 Alpha virt. eigenvalues -- 0.33856 0.35338 0.35546 0.37029 0.41149 Alpha virt. eigenvalues -- 0.42454 0.49452 0.50835 0.61123 0.67170 Alpha virt. eigenvalues -- 0.67636 0.69246 0.86216 0.92726 0.99748 Alpha virt. eigenvalues -- 1.00558 1.00944 1.05370 1.06495 1.07050 Alpha virt. eigenvalues -- 1.10094 1.11356 1.18202 1.19813 1.28965 Alpha virt. eigenvalues -- 1.29694 1.31018 1.32121 1.38610 1.42975 Alpha virt. eigenvalues -- 1.49932 1.67488 1.70194 1.70981 1.76270 Alpha virt. eigenvalues -- 1.93353 2.13372 2.16896 2.57887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620879 0.446433 0.446935 -0.103181 -0.103097 -0.021604 2 C 0.446433 5.518913 -0.003632 0.357695 -0.016244 0.368004 3 C 0.446935 -0.003632 5.518314 -0.016183 0.357667 0.000987 4 C -0.103181 0.357695 -0.016183 5.359944 -0.084148 -0.025024 5 C -0.103097 -0.016244 0.357667 -0.084148 5.359909 -0.000015 6 H -0.021604 0.368004 0.000987 -0.025024 -0.000015 0.476941 7 H -0.021564 0.000990 0.368057 -0.000017 -0.025011 -0.000012 8 C -0.041054 -0.077075 -0.076911 0.371139 0.371391 0.002664 9 H 0.004286 -0.039839 -0.000034 0.374571 0.002959 -0.004240 10 H 0.004266 -0.000034 -0.039730 0.002962 0.374549 0.000001 11 H 0.000467 0.002823 0.002815 -0.036961 -0.036980 -0.000042 7 8 9 10 11 1 B -0.021564 -0.041054 0.004286 0.004266 0.000467 2 C 0.000990 -0.077075 -0.039839 -0.000034 0.002823 3 C 0.368057 -0.076911 -0.000034 -0.039730 0.002815 4 C -0.000017 0.371139 0.374571 0.002962 -0.036961 5 C -0.025011 0.371391 0.002959 0.374549 -0.036980 6 H -0.000012 0.002664 -0.004240 0.000001 -0.000042 7 H 0.476739 0.002659 0.000001 -0.004231 -0.000041 8 C 0.002659 5.395420 -0.038694 -0.038745 0.378861 9 H 0.000001 -0.038694 0.501390 -0.000067 -0.002291 10 H -0.004231 -0.038745 -0.000067 0.501345 -0.002299 11 H -0.000041 0.378861 -0.002291 -0.002299 0.501837 Total atomic charges: 1 1 B 0.767235 2 C -0.558035 3 C -0.558286 4 C -0.200799 5 C -0.200979 6 H 0.202339 7 H 0.202429 8 C -0.249655 9 H 0.201958 10 H 0.201982 11 H 0.191810 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767235 2 C -0.355696 3 C -0.355856 4 C 0.001158 5 C 0.001004 6 H 0.000000 7 H 0.000000 8 C -0.057845 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3044 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0008 Y= -0.5164 Z= 0.0000 Tot= 0.5164 Quadrupole moment (Debye-Ang): XX= -31.3209 YY= -30.9711 ZZ= -40.7895 XY= 0.0046 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0179 YYY= 1.5561 ZZZ= 0.0000 XYY= -0.0122 XXY= 0.7915 XXZ= 0.0000 XZZ= -0.0042 YZZ= 2.1787 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5475 YYYY= -232.4167 ZZZZ= -46.2306 XXXY= 0.0381 XXXZ= 0.0000 YYYX= 0.0750 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1143 XXZZ= -71.3909 YYZZ= -56.8370 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0193 N-N= 1.806765904895D+02 E-N=-8.651411748581D+02 KE= 2.168037517573D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000137140 0.000158537 0.000000000 2 6 -0.000141761 -0.001024229 0.000000000 3 6 0.000038407 0.000050839 0.000000000 4 6 -0.000055854 0.000553236 0.000000000 5 6 0.000008130 -0.000080864 0.000000000 6 1 0.000234569 0.000216750 0.000000000 7 1 -0.000017343 -0.000015968 0.000000000 8 6 0.000054684 0.000089368 0.000000000 9 1 0.000012336 0.000057273 0.000000000 10 1 0.000008934 0.000013852 0.000000000 11 1 -0.000004961 -0.000018794 0.000000000 ------------------------------------------------------------------- MAX 0.001024229 RMS 0.000216764 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6567800800 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.001D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427061412 A.U. after 11 cycles Convg = 0.5047D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101334545D+01 E2 = -0.4843122414D+00 EUMP2 = -0.21691137365338D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2792133477D-01 E2= -0.6094798731D-01 alpha-beta T2 = 0.1570951111D+00 E2= -0.3624162667D+00 beta-beta T2 = 0.2792133477D-01 E2= -0.6094798731D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25981 -11.25972 -11.22673 -11.22578 -11.22574 Alpha occ. eigenvalues -- -7.62806 -1.11352 -1.00873 -0.92997 -0.80564 Alpha occ. eigenvalues -- -0.73307 -0.67849 -0.60669 -0.57615 -0.56899 Alpha occ. eigenvalues -- -0.50607 -0.48070 -0.47989 -0.33543 -0.29605 Alpha virt. eigenvalues -- 0.08910 0.13328 0.17466 0.26092 0.31785 Alpha virt. eigenvalues -- 0.33854 0.35325 0.35543 0.37027 0.41154 Alpha virt. eigenvalues -- 0.42445 0.49430 0.50805 0.61100 0.67141 Alpha virt. eigenvalues -- 0.67639 0.69236 0.86235 0.92701 0.99754 Alpha virt. eigenvalues -- 1.00556 1.00942 1.05375 1.06472 1.07078 Alpha virt. eigenvalues -- 1.10087 1.11353 1.18198 1.19836 1.28985 Alpha virt. eigenvalues -- 1.29699 1.30968 1.32136 1.38605 1.42999 Alpha virt. eigenvalues -- 1.49927 1.67487 1.70181 1.70968 1.76265 Alpha virt. eigenvalues -- 1.93373 2.13382 2.16909 2.57870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620314 0.446648 0.446577 -0.102995 -0.103115 -0.021576 2 C 0.446648 5.518314 -0.003548 0.357932 -0.016213 0.368106 3 C 0.446577 -0.003548 5.518460 -0.016205 0.357859 0.000989 4 C -0.102995 0.357932 -0.016205 5.359643 -0.084144 -0.025003 5 C -0.103115 -0.016213 0.357859 -0.084144 5.359990 -0.000015 6 H -0.021576 0.368106 0.000989 -0.025003 -0.000015 0.476625 7 H -0.021559 0.000988 0.368074 -0.000016 -0.025004 -0.000012 8 C -0.041025 -0.076867 -0.076892 0.371181 0.371105 0.002659 9 H 0.004261 -0.039660 -0.000033 0.374518 0.002961 -0.004219 10 H 0.004270 -0.000033 -0.039725 0.002961 0.374537 0.000001 11 H 0.000469 0.002811 0.002814 -0.036945 -0.036979 -0.000041 7 8 9 10 11 1 B -0.021559 -0.041025 0.004261 0.004270 0.000469 2 C 0.000988 -0.076867 -0.039660 -0.000033 0.002811 3 C 0.368074 -0.076892 -0.000033 -0.039725 0.002814 4 C -0.000016 0.371181 0.374518 0.002961 -0.036945 5 C -0.025004 0.371105 0.002961 0.374537 -0.036979 6 H -0.000012 0.002659 -0.004219 0.000001 -0.000041 7 H 0.476669 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395562 -0.038755 -0.038755 0.378849 9 H 0.000001 -0.038755 0.501333 -0.000067 -0.002288 10 H -0.004230 -0.038755 -0.000067 0.501370 -0.002295 11 H -0.000041 0.378849 -0.002288 -0.002295 0.501778 Total atomic charges: 1 1 B 0.767731 2 C -0.558478 3 C -0.558368 4 C -0.200927 5 C -0.200981 6 H 0.202488 7 H 0.202472 8 C -0.249720 9 H 0.201950 10 H 0.201965 11 H 0.191868 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767731 2 C -0.355990 3 C -0.355896 4 C 0.001023 5 C 0.000984 6 H 0.000000 7 H 0.000000 8 C -0.057852 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3762 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0004 Y= -0.5120 Z= 0.0000 Tot= 0.5120 Quadrupole moment (Debye-Ang): XX= -31.3139 YY= -30.9771 ZZ= -40.7903 XY= -0.0012 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0011 YYY= 1.6137 ZZZ= 0.0000 XYY= -0.0002 XXY= 0.7988 XXZ= 0.0000 XZZ= 0.0005 YZZ= 2.1889 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.4773 YYYY= -232.5563 ZZZZ= -46.2305 XXXY= -0.0063 XXXZ= 0.0000 YYYX= 0.0036 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1241 XXZZ= -71.3900 YYZZ= -56.8549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0024 N-N= 1.806567800800D+02 E-N=-8.650998842819D+02 KE= 2.168021706997D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000010200 -0.000093114 0.000000000 2 6 0.000117486 0.000651031 0.000000000 3 6 0.000050531 0.000248455 0.000000000 4 6 0.000093117 -0.000373041 0.000000000 5 6 0.000149207 -0.000207168 0.000000000 6 1 -0.000230019 -0.000161358 0.000000000 7 1 -0.000022658 -0.000019384 0.000000000 8 6 -0.000150033 -0.000015877 0.000000000 9 1 -0.000012830 -0.000030378 0.000000000 10 1 0.000009816 0.000017353 0.000000000 11 1 -0.000014816 -0.000016518 0.000000000 ------------------------------------------------------------------- MAX 0.000651031 RMS 0.000158429 Re-enter D2Numr: IAtom= 2 IXYZ=2 IStep= 2. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6666720244 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.997D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427093418 A.U. after 11 cycles Convg = 0.6318D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101318215D+01 E2 = -0.4842805294D+00 EUMP2 = -0.21691137394784D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791627912D-01 E2= -0.6094343517D-01 alpha-beta T2 = 0.1570692517D+00 E2= -0.3623936590D+00 beta-beta T2 = 0.2791627912D-01 E2= -0.6094343517D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.25972 -11.25967 -11.22669 -11.22577 -11.22573 Alpha occ. eigenvalues -- -7.62811 -1.11358 -1.00883 -0.92995 -0.80556 Alpha occ. eigenvalues -- -0.73309 -0.67847 -0.60665 -0.57604 -0.56910 Alpha occ. eigenvalues -- -0.50614 -0.48059 -0.47993 -0.33553 -0.29598 Alpha virt. eigenvalues -- 0.08900 0.13341 0.17459 0.26091 0.31781 Alpha virt. eigenvalues -- 0.33855 0.35332 0.35545 0.37028 0.41151 Alpha virt. eigenvalues -- 0.42449 0.49441 0.50820 0.61111 0.67155 Alpha virt. eigenvalues -- 0.67638 0.69241 0.86225 0.92713 0.99751 Alpha virt. eigenvalues -- 1.00557 1.00943 1.05372 1.06484 1.07064 Alpha virt. eigenvalues -- 1.10090 1.11355 1.18200 1.19824 1.28975 Alpha virt. eigenvalues -- 1.29697 1.30993 1.32129 1.38607 1.42987 Alpha virt. eigenvalues -- 1.49930 1.67487 1.70187 1.70974 1.76268 Alpha virt. eigenvalues -- 1.93363 2.13377 2.16903 2.57878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620597 0.446540 0.446756 -0.103088 -0.103106 -0.021590 2 C 0.446540 5.518613 -0.003590 0.357814 -0.016229 0.368055 3 C 0.446756 -0.003590 5.518387 -0.016194 0.357763 0.000988 4 C -0.103088 0.357814 -0.016194 5.359793 -0.084146 -0.025013 5 C -0.103106 -0.016229 0.357763 -0.084146 5.359949 -0.000015 6 H -0.021590 0.368055 0.000988 -0.025013 -0.000015 0.476783 7 H -0.021561 0.000989 0.368065 -0.000016 -0.025008 -0.000012 8 C -0.041039 -0.076971 -0.076902 0.371160 0.371248 0.002662 9 H 0.004273 -0.039750 -0.000034 0.374544 0.002960 -0.004230 10 H 0.004268 -0.000034 -0.039727 0.002962 0.374543 0.000001 11 H 0.000468 0.002817 0.002814 -0.036953 -0.036979 -0.000042 7 8 9 10 11 1 B -0.021561 -0.041039 0.004273 0.004268 0.000468 2 C 0.000989 -0.076971 -0.039750 -0.000034 0.002817 3 C 0.368065 -0.076902 -0.000034 -0.039727 0.002814 4 C -0.000016 0.371160 0.374544 0.002962 -0.036953 5 C -0.025008 0.371248 0.002960 0.374543 -0.036979 6 H -0.000012 0.002662 -0.004230 0.000001 -0.000042 7 H 0.476704 0.002658 0.000001 -0.004230 -0.000041 8 C 0.002658 5.395491 -0.038725 -0.038750 0.378855 9 H 0.000001 -0.038725 0.501362 -0.000067 -0.002290 10 H -0.004230 -0.038750 -0.000067 0.501357 -0.002297 11 H -0.000041 0.378855 -0.002290 -0.002297 0.501807 Total atomic charges: 1 1 B 0.767483 2 C -0.558256 3 C -0.558327 4 C -0.200864 5 C -0.200980 6 H 0.202413 7 H 0.202451 8 C -0.249688 9 H 0.201954 10 H 0.201974 11 H 0.191839 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767483 2 C -0.355843 3 C -0.355876 4 C 0.001090 5 C 0.000994 6 H 0.000000 7 H 0.000000 8 C -0.057848 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.3403 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0002 Y= -0.5142 Z= -0.0011 Tot= 0.5142 Quadrupole moment (Debye-Ang): XX= -31.3174 YY= -30.9741 ZZ= -40.7899 XY= 0.0017 XZ= 0.0025 YZ= 0.0009 Octapole moment (Debye-Ang**2): XXX= 0.0095 YYY= 1.5849 ZZZ= -0.0186 XYY= -0.0062 XXY= 0.7952 XXZ= -0.0094 XZZ= -0.0018 YZZ= 2.1838 YYZ= -0.0054 XYZ= -0.0028 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5124 YYYY= -232.4865 ZZZZ= -46.2306 XXXY= 0.0159 XXXZ= 0.0318 YYYX= 0.0393 YYYZ= 0.0120 ZZZX= 0.0269 ZZZY= 0.0152 XXYY= -89.1192 XXZZ= -71.3905 YYZZ= -56.8460 XXYZ= 0.0097 YYXZ= 0.0116 ZZXY= 0.0108 N-N= 1.806666720244D+02 E-N=-8.651205002737D+02 KE= 2.168029568667D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000063662 0.000032629 0.000058779 2 6 -0.000012299 -0.000184463 -0.000155262 3 6 0.000044496 0.000149682 -0.000004365 4 6 0.000018505 0.000088158 0.000081619 5 6 0.000078669 -0.000144035 -0.000011353 6 1 0.000002798 0.000027676 0.000049675 7 1 -0.000019998 -0.000017680 -0.000000512 8 6 -0.000047764 0.000036696 -0.000002124 9 1 -0.000000235 0.000013406 -0.000010160 10 1 0.000009378 0.000015596 0.000002379 11 1 -0.000009886 -0.000017666 -0.000008676 ------------------------------------------------------------------- MAX 0.000184463 RMS 0.000065549 Re-enter D2Numr: IAtom= 2 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6549360549 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.998D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (?A) (?A) (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427083072 A.U. after 11 cycles Convg = 0.6486D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101325641D+01 E2 = -0.4842897801D+00 EUMP2 = -0.21691137285194D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791835626D-01 E2= -0.6094403065D-01 alpha-beta T2 = 0.1570814550D+00 E2= -0.3624017188D+00 beta-beta T2 = 0.2791835626D-01 E2= -0.6094403065D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using the MP2 density. ********************************************************************** Orbital Symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.25974 -11.25969 -11.22670 -11.22583 -11.22573 Alpha occ. eigenvalues -- -7.62823 -1.11356 -1.00885 -0.92995 -0.80559 Alpha occ. eigenvalues -- -0.73306 -0.67857 -0.60671 -0.57605 -0.56914 Alpha occ. eigenvalues -- -0.50615 -0.48052 -0.47990 -0.33554 -0.29594 Alpha virt. eigenvalues -- 0.08902 0.13339 0.17453 0.26093 0.31788 Alpha virt. eigenvalues -- 0.33858 0.35321 0.35545 0.37026 0.41144 Alpha virt. eigenvalues -- 0.42457 0.49429 0.50825 0.61113 0.67171 Alpha virt. eigenvalues -- 0.67640 0.69232 0.86197 0.92686 0.99751 Alpha virt. eigenvalues -- 1.00540 1.00942 1.05369 1.06484 1.07049 Alpha virt. eigenvalues -- 1.10088 1.11353 1.18195 1.19807 1.28995 Alpha virt. eigenvalues -- 1.29703 1.30985 1.32147 1.38617 1.43003 Alpha virt. eigenvalues -- 1.49907 1.67476 1.70181 1.70966 1.76250 Alpha virt. eigenvalues -- 1.93347 2.13369 2.16897 2.57890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.620854 0.446649 0.446518 -0.103098 -0.103099 -0.021578 2 C 0.446649 5.518702 -0.003599 0.357722 -0.016222 0.368056 3 C 0.446518 -0.003599 5.518261 -0.016176 0.357709 0.000986 4 C -0.103098 0.357722 -0.016176 5.359859 -0.084139 -0.025010 5 C -0.103099 -0.016222 0.357709 -0.084139 5.360048 -0.000016 6 H -0.021578 0.368056 0.000986 -0.025010 -0.000016 0.476745 7 H -0.021609 0.000989 0.368284 -0.000017 -0.025007 -0.000012 8 C -0.041031 -0.076978 -0.076780 0.371149 0.371213 0.002662 9 H 0.004274 -0.039750 -0.000034 0.374540 0.002960 -0.004229 10 H 0.004278 -0.000034 -0.039788 0.002963 0.374514 0.000001 11 H 0.000467 0.002818 0.002811 -0.036952 -0.036978 -0.000042 7 8 9 10 11 1 B -0.021609 -0.041031 0.004274 0.004278 0.000467 2 C 0.000989 -0.076978 -0.039750 -0.000034 0.002818 3 C 0.368284 -0.076780 -0.000034 -0.039788 0.002811 4 C -0.000017 0.371149 0.374540 0.002963 -0.036952 5 C -0.025007 0.371213 0.002960 0.374514 -0.036978 6 H -0.000012 0.002662 -0.004229 0.000001 -0.000042 7 H 0.476494 0.002654 0.000001 -0.004224 -0.000041 8 C 0.002654 5.395411 -0.038722 -0.038739 0.378875 9 H 0.000001 -0.038722 0.501364 -0.000067 -0.002289 10 H -0.004224 -0.038739 -0.000067 0.501433 -0.002301 11 H -0.000041 0.378875 -0.002289 -0.002301 0.501767 Total atomic charges: 1 1 B 0.767377 2 C -0.558352 3 C -0.558192 4 C -0.200840 5 C -0.200984 6 H 0.202437 7 H 0.202487 8 C -0.249714 9 H 0.201952 10 H 0.201963 11 H 0.191866 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.767377 2 C -0.355915 3 C -0.355705 4 C 0.001112 5 C 0.000979 6 H 0.000000 7 H 0.000000 8 C -0.057848 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 448.4011 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.0005 Y= -0.5140 Z= 0.0000 Tot= 0.5140 Quadrupole moment (Debye-Ang): XX= -31.3177 YY= -30.9755 ZZ= -40.7913 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0073 YYY= 1.5905 ZZZ= 0.0000 XYY= -0.0113 XXY= 0.7910 XXZ= 0.0000 XZZ= -0.0068 YZZ= 2.1851 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -297.5852 YYYY= -232.4941 ZZZZ= -46.2348 XXXY= 0.0183 XXXZ= 0.0000 YYYX= 0.0451 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.1298 XXZZ= -71.4042 YYZZ= -56.8489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0134 N-N= 1.806549360549D+02 E-N=-8.650955271565D+02 KE= 2.168020011806D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000534870 0.000176097 -0.000000019 2 6 0.000026643 -0.000190412 0.000000022 3 6 -0.001361238 0.000280550 0.000000016 4 6 0.000031901 0.000124317 -0.000000020 5 6 0.000285496 -0.000221337 -0.000000015 6 1 0.000007611 0.000022463 0.000000009 7 1 0.000561471 -0.000229698 0.000000009 8 6 -0.000083534 -0.000019321 0.000000003 9 1 -0.000000525 0.000015268 -0.000000003 10 1 -0.000000079 0.000064778 -0.000000003 11 1 -0.000002616 -0.000022706 0.000000002 ------------------------------------------------------------------- MAX 0.001361238 RMS 0.000291994 Re-enter D2Numr: IAtom= 3 IXYZ=1 IStep= 1. Standard basis: 4-21G (6D, 7F) Integral buffers will be 8192 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 64 basis functions 111 primitive gaussians 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.6784339276 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.995D-03 DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -216.427101469 A.U. after 11 cycles Convg = 0.7652D-08 -V/T = 2.0016 S**2 = 0.0000 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 6 NFV= 0 NROrb= 58 NOA= 14 NOB= 14 NVA= 44 NVB= 44 Disk-based method using N**3 memory for 14 occupieds at a time. Estimated scratch disk usage= 6022720 words. Actual scratch disk usage= 5834135 words. JobTyp=1 Pass 1: I= 7 to 20. ANorm= 0.1101310776D+01 E2 = -0.4842712085D+00 EUMP2 = -0.21691137267793D+03 Spin components of T(2) and E(2): alpha-alpha T2 = 0.2791419767D-01 E2= -0.6094282976D-01 alpha-beta T2 = 0.1570570311D+00 E2= -0.3623855490D+00 beta-beta T2 = 0.2791419767D-01 E2= -0.6094282976D-01 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. ********************************************************************** Population analysis using