Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69413/Gau-32213.inp -scrdir=/home/scan-user-1/run/69413/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32214. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3637415.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.08847 0.93224 0.26146 H -1.08858 -0.23969 -0.93805 H -1.08848 -0.69254 0.67661 H 1.25496 -1.12733 -0.31605 H 1.25491 0.8374 -0.81825 H 1.25494 0.28997 1.13431 B 0.94154 -0.00001 -0.00002 N -0.74386 0. 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0277 estimate D2E/DX2 ! ! R2 R(2,8) 1.0277 estimate D2E/DX2 ! ! R3 R(3,8) 1.0277 estimate D2E/DX2 ! ! R4 R(4,7) 1.212 estimate D2E/DX2 ! ! R5 R(5,7) 1.212 estimate D2E/DX2 ! ! R6 R(6,7) 1.212 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.5629 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.5594 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.9872 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.5575 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.9846 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.9848 estimate D2E/DX2 ! ! A7 A(1,8,2) 109.347 estimate D2E/DX2 ! ! A8 A(1,8,3) 109.3501 estimate D2E/DX2 ! ! A9 A(1,8,7) 109.5925 estimate D2E/DX2 ! ! A10 A(2,8,3) 109.3462 estimate D2E/DX2 ! ! A11 A(2,8,7) 109.5973 estimate D2E/DX2 ! ! A12 A(3,8,7) 109.5934 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9939 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0065 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9928 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0024 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.9972 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 179.9965 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.9941 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9937 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088467 0.932238 0.261459 2 1 0 -1.088577 -0.239690 -0.938045 3 1 0 -1.088481 -0.692541 0.676607 4 1 0 1.254959 -1.127326 -0.316048 5 1 0 1.254908 0.837403 -0.818250 6 1 0 1.254942 0.289966 1.134313 7 5 0 0.941540 -0.000008 -0.000016 8 7 0 -0.743855 -0.000001 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676969 0.000000 3 H 1.676978 1.676954 0.000000 4 H 3.172848 2.582042 2.581882 0.000000 5 H 2.581893 2.581938 3.172822 2.027897 0.000000 6 H 2.581851 3.172898 2.581946 2.027872 2.027853 7 B 2.249084 2.249160 2.249090 1.212004 1.212008 8 N 1.027708 1.027728 1.027700 2.316465 2.316429 6 7 8 6 H 0.000000 7 B 1.212026 0.000000 8 N 2.316446 1.685395 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.088467 -0.932694 0.259826 2 1 0 1.088577 0.241332 -0.937624 3 1 0 1.088481 0.691355 0.677818 4 1 0 -1.254959 1.127878 -0.314074 5 1 0 -1.254908 -0.835969 -0.819715 6 1 0 -1.254942 -0.291951 1.133803 7 5 0 -0.941540 0.000008 -0.000016 8 7 0 0.743855 0.000001 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4176049 17.2281414 17.2280536 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1376124572 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651274. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241528181 A.U. after 11 cycles Convg = 0.5045D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41457 -6.67628 -0.94080 -0.54611 -0.54609 Alpha occ. eigenvalues -- -0.49797 -0.34587 -0.26676 -0.26675 Alpha virt. eigenvalues -- 0.02593 0.10394 0.10394 0.18158 0.22016 Alpha virt. eigenvalues -- 0.22017 0.24730 0.45527 0.45527 0.47667 Alpha virt. eigenvalues -- 0.65629 0.65630 0.66521 0.77393 0.79729 Alpha virt. eigenvalues -- 0.79730 0.88830 0.95517 0.95519 0.99808 Alpha virt. eigenvalues -- 1.18455 1.18456 1.43349 1.54805 1.54806 Alpha virt. eigenvalues -- 1.65033 1.76130 1.76132 1.99110 2.08692 Alpha virt. eigenvalues -- 2.15472 2.15474 2.27413 2.27416 2.29053 Alpha virt. eigenvalues -- 2.44025 2.44028 2.45317 2.67339 2.68974 Alpha virt. eigenvalues -- 2.68976 2.89201 2.89202 3.03028 3.15386 Alpha virt. eigenvalues -- 3.21203 3.21205 3.37950 3.37952 3.64044 Alpha virt. eigenvalues -- 4.10502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415183 -0.020342 -0.020339 0.003146 -0.001276 -0.001277 2 H -0.020342 0.415198 -0.020342 -0.001276 -0.001277 0.003146 3 H -0.020339 -0.020342 0.415187 -0.001277 0.003146 -0.001277 4 H 0.003146 -0.001276 -0.001277 0.764816 -0.020290 -0.020292 5 H -0.001276 -0.001277 0.003146 -0.020290 0.764836 -0.020296 6 H -0.001277 0.003146 -0.001277 -0.020292 -0.020296 0.764839 7 B -0.017476 -0.017474 -0.017476 0.417163 0.417159 0.417158 8 N 0.336988 0.336982 0.336987 -0.026730 -0.026733 -0.026731 7 8 1 H -0.017476 0.336988 2 H -0.017474 0.336982 3 H -0.017476 0.336987 4 H 0.417163 -0.026730 5 H 0.417159 -0.026733 6 H 0.417158 -0.026731 7 B 3.589669 0.180333 8 N 0.180333 6.490213 Mulliken atomic charges: 1 1 H 0.305392 2 H 0.305385 3 H 0.305389 4 H -0.115260 5 H -0.115269 6 H -0.115271 7 B 0.030944 8 N -0.601310 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314856 8 N 0.314856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.1575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5118 Y= 0.0001 Z= 0.0000 Tot= 5.5118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3225 YY= -15.5139 ZZ= -15.5142 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5390 YY= 0.2696 ZZ= 0.2694 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1152 YYY= -1.1457 ZZZ= -1.2154 XYY= 8.1962 XXY= 0.0002 XXZ= -0.0003 XZZ= 8.1963 YZZ= 1.1458 YYZ= 1.2157 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9088 YYYY= -34.3549 ZZZZ= -34.3550 XXXY= 0.0002 XXXZ= -0.0005 YYYX= -0.5962 YYYZ= 0.0000 ZZZX= -0.6328 ZZZY= 0.0000 XXYY= -23.7809 XXZZ= -23.7808 YYZZ= -11.4517 XXYZ= 0.0000 YYXZ= 0.6326 ZZXY= 0.5960 N-N= 4.013761245723D+01 E-N=-2.723318450616D+02 KE= 8.229894933354D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000315025 -0.008849205 -0.002484560 2 1 0.000325267 0.002282582 0.008914359 3 1 0.000320055 0.006572951 -0.006415633 4 1 -0.001353309 0.000691413 0.000195880 5 1 -0.001355606 -0.000518198 0.000501872 6 1 -0.001357736 -0.000183287 -0.000700887 7 5 0.000129044 0.000008386 0.000003388 8 7 0.002977260 -0.000004642 -0.000014420 ------------------------------------------------------------------- Cartesian Forces: Max 0.008914359 RMS 0.003352761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008778153 RMS 0.003299779 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05692 0.05693 0.06534 0.06534 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18725 0.23808 0.23809 0.23809 Eigenvalues --- 0.43128 0.43131 0.43132 RFO step: Lambda=-9.74182381D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233214 RMS(Int)= 0.00018856 Iteration 2 RMS(Cart)= 0.00020973 RMS(Int)= 0.00007244 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94209 -0.00876 0.00000 -0.02028 -0.02028 1.92181 R2 1.94213 -0.00878 0.00000 -0.02031 -0.02031 1.92182 R3 1.94207 -0.00876 0.00000 -0.02026 -0.02026 1.92181 R4 2.29036 -0.00104 0.00000 -0.00437 -0.00437 2.28599 R5 2.29036 -0.00105 0.00000 -0.00438 -0.00438 2.28598 R6 2.29040 -0.00105 0.00000 -0.00440 -0.00440 2.28600 R7 3.18493 -0.00394 0.00000 -0.02092 -0.02092 3.16402 A1 1.98205 0.00126 0.00000 0.00782 0.00775 1.98979 A2 1.98199 0.00126 0.00000 0.00780 0.00773 1.98971 A3 1.83237 -0.00154 0.00000 -0.00957 -0.00963 1.82274 A4 1.98195 0.00126 0.00000 0.00787 0.00779 1.98975 A5 1.83233 -0.00154 0.00000 -0.00957 -0.00963 1.82270 A6 1.83233 -0.00154 0.00000 -0.00959 -0.00965 1.82269 A7 1.90846 -0.00270 0.00000 -0.01681 -0.01695 1.89151 A8 1.90852 -0.00270 0.00000 -0.01679 -0.01693 1.89159 A9 1.91275 0.00269 0.00000 0.01673 0.01658 1.92933 A10 1.90845 -0.00270 0.00000 -0.01674 -0.01688 1.89158 A11 1.91283 0.00269 0.00000 0.01670 0.01655 1.92939 A12 1.91277 0.00268 0.00000 0.01668 0.01654 1.92930 D1 3.14149 0.00000 0.00000 0.00005 0.00005 3.14153 D2 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04729 D3 1.04707 0.00000 0.00000 0.00005 0.00005 1.04713 D4 -1.04724 0.00000 0.00000 0.00004 0.00004 -1.04720 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D7 1.04709 0.00000 0.00000 0.00008 0.00008 1.04718 D8 3.14148 0.00000 0.00000 0.00005 0.00005 3.14154 D9 -1.04732 0.00000 0.00000 0.00009 0.00009 -1.04723 Item Value Threshold Converged? Maximum Force 0.008778 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.029113 0.001800 NO RMS Displacement 0.012425 0.001200 NO Predicted change in Energy=-4.889640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.086144 0.916944 0.257132 2 1 0 -1.086214 -0.235761 -0.922639 3 1 0 -1.086111 -0.681157 0.665543 4 1 0 1.246594 -1.128014 -0.316258 5 1 0 1.246540 0.837928 -0.818751 6 1 0 1.246553 0.290100 1.135015 7 5 0 0.945038 0.000000 -0.000019 8 7 0 -0.729287 0.000001 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.649421 0.000000 3 H 1.649462 1.649454 0.000000 4 H 3.154726 2.570177 2.570045 0.000000 5 H 2.570055 2.570086 3.154681 2.029144 0.000000 6 H 2.570036 3.154722 2.570032 2.029098 2.029118 7 B 2.243348 2.243389 2.243326 1.209693 1.209690 8 N 1.016979 1.016982 1.016976 2.297074 2.297037 6 7 8 6 H 0.000000 7 B 1.209700 0.000000 8 N 2.297031 1.674325 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.091784 -0.636153 0.708656 2 1 0 1.091841 -0.295648 -0.905235 3 1 0 1.091743 0.931814 0.196598 4 1 0 -1.240970 0.782628 -0.871728 5 1 0 -1.240906 -1.146286 -0.241874 6 1 0 -1.240912 0.363647 1.113642 7 5 0 -0.939405 -0.000010 -0.000010 8 7 0 0.734920 0.000007 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3335924 17.4412469 17.4411334 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4103798499 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651274. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246595652 A.U. after 12 cycles Convg = 0.3015D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001052241 0.000489737 0.000143547 2 1 -0.001055081 -0.000136433 -0.000487107 3 1 -0.001061183 -0.000367665 0.000360537 4 1 0.000144272 0.000062404 0.000014284 5 1 0.000148027 -0.000042012 0.000039261 6 1 0.000154469 -0.000009031 -0.000065464 7 5 -0.001279905 -0.000004088 0.000012797 8 7 0.004001641 0.000007087 -0.000017855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001641 RMS 0.000954337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000853658 RMS 0.000485422 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.07D-04 DEPred=-4.89D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8661D-01 Trust test= 1.04D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05517 0.06631 0.06631 Eigenvalues --- 0.13532 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16380 0.18430 0.23808 0.23809 0.23815 Eigenvalues --- 0.43129 0.43131 0.49118 RFO step: Lambda=-3.30291817D-05 EMin= 2.29999959D-03 Quartic linear search produced a step of 0.03332. Iteration 1 RMS(Cart)= 0.00219134 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92181 0.00085 -0.00068 0.00203 0.00136 1.92317 R2 1.92182 0.00084 -0.00068 0.00203 0.00135 1.92317 R3 1.92181 0.00085 -0.00068 0.00205 0.00137 1.92318 R4 2.28599 -0.00003 -0.00015 -0.00011 -0.00025 2.28573 R5 2.28598 -0.00002 -0.00015 -0.00008 -0.00023 2.28575 R6 2.28600 -0.00002 -0.00015 -0.00010 -0.00025 2.28575 R7 3.16402 -0.00083 -0.00070 -0.00458 -0.00528 3.15874 A1 1.98979 -0.00018 0.00026 -0.00117 -0.00091 1.98888 A2 1.98971 -0.00018 0.00026 -0.00111 -0.00086 1.98885 A3 1.82274 0.00022 -0.00032 0.00140 0.00108 1.82382 A4 1.98975 -0.00018 0.00026 -0.00119 -0.00093 1.98882 A5 1.82270 0.00022 -0.00032 0.00143 0.00111 1.82381 A6 1.82269 0.00024 -0.00032 0.00154 0.00121 1.82390 A7 1.89151 -0.00077 -0.00056 -0.00493 -0.00551 1.88600 A8 1.89159 -0.00078 -0.00056 -0.00503 -0.00561 1.88598 A9 1.92933 0.00074 0.00055 0.00479 0.00533 1.93466 A10 1.89158 -0.00078 -0.00056 -0.00505 -0.00563 1.88594 A11 1.92939 0.00075 0.00055 0.00482 0.00536 1.93474 A12 1.92930 0.00075 0.00055 0.00484 0.00537 1.93467 D1 3.14153 0.00000 0.00000 0.00010 0.00010 -3.14155 D2 -1.04729 0.00000 0.00000 0.00018 0.00018 -1.04712 D3 1.04713 0.00000 0.00000 0.00013 0.00013 1.04726 D4 -1.04720 0.00000 0.00000 0.00005 0.00005 -1.04715 D5 1.04716 0.00000 0.00000 0.00013 0.00013 1.04729 D6 3.14158 0.00000 0.00000 0.00008 0.00008 -3.14152 D7 1.04718 0.00000 0.00000 0.00004 0.00004 1.04722 D8 3.14154 0.00000 0.00000 0.00012 0.00012 -3.14153 D9 -1.04723 0.00000 0.00000 0.00007 0.00008 -1.04715 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.005508 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-1.713943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088560 0.915751 0.256753 2 1 0 -1.088625 -0.235544 -0.921419 3 1 0 -1.088576 -0.680226 0.664686 4 1 0 1.247959 -1.127543 -0.316187 5 1 0 1.247950 0.837632 -0.818379 6 1 0 1.248034 0.289964 1.134576 7 5 0 0.945160 0.000006 0.000007 8 7 0 -0.726373 0.000000 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647292 0.000000 3 H 1.647286 1.647262 0.000000 4 H 3.156364 2.573246 2.573247 0.000000 5 H 2.573187 2.573307 3.156379 2.028327 0.000000 6 H 2.573297 3.156462 2.573288 2.028309 2.028293 7 B 2.245112 2.245171 2.245127 1.209558 1.209569 8 N 1.017697 1.017696 1.017702 2.295497 2.295497 6 7 8 6 H 0.000000 7 B 1.209567 0.000000 8 N 2.295570 1.671533 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.095177 -0.943931 0.116372 2 1 0 1.095275 0.371200 -0.875596 3 1 0 1.095205 0.572711 0.759294 4 1 0 -1.241309 1.162254 -0.143336 5 1 0 -1.241314 -0.705249 -0.934879 6 1 0 -1.241424 -0.456996 1.078164 7 5 0 -0.938528 0.000010 -0.000007 8 7 0 0.733004 -0.000005 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4456173 17.4636439 17.4635649 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4220195256 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651274. SCF Done: E(RB3LYP) = -83.2246830287 A.U. after 9 cycles Convg = 0.6040D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000423114 0.000348073 0.000097032 2 1 -0.000422783 -0.000088231 -0.000347173 3 1 -0.000430319 -0.000251111 0.000255783 4 1 0.000094204 -0.000027017 -0.000010735 5 1 0.000103006 0.000015927 -0.000021319 6 1 0.000096335 0.000006555 0.000024268 7 5 -0.000835885 -0.000001710 0.000003835 8 7 0.001818556 -0.000002486 -0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818556 RMS 0.000454933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000542341 RMS 0.000229307 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-05 DEPred=-1.71D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4443D-02 Trust test= 1.37D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05460 0.06619 0.06620 Eigenvalues --- 0.08891 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16252 0.18585 0.23808 0.23809 0.23927 Eigenvalues --- 0.43129 0.43131 0.45935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.76664999D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67733 -0.67733 Iteration 1 RMS(Cart)= 0.00121130 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92317 0.00049 0.00092 0.00054 0.00145 1.92462 R2 1.92317 0.00049 0.00091 0.00054 0.00145 1.92462 R3 1.92318 0.00049 0.00093 0.00054 0.00146 1.92464 R4 2.28573 0.00005 -0.00017 0.00040 0.00023 2.28596 R5 2.28575 0.00005 -0.00016 0.00040 0.00025 2.28600 R6 2.28575 0.00005 -0.00017 0.00039 0.00022 2.28597 R7 3.15874 -0.00054 -0.00357 -0.00200 -0.00557 3.15317 A1 1.98888 -0.00010 -0.00062 -0.00031 -0.00093 1.98795 A2 1.98885 -0.00009 -0.00058 -0.00024 -0.00083 1.98803 A3 1.82382 0.00012 0.00073 0.00035 0.00108 1.82490 A4 1.98882 -0.00010 -0.00063 -0.00026 -0.00089 1.98793 A5 1.82381 0.00013 0.00075 0.00041 0.00116 1.82497 A6 1.82390 0.00012 0.00082 0.00027 0.00109 1.82498 A7 1.88600 -0.00026 -0.00374 0.00038 -0.00337 1.88263 A8 1.88598 -0.00026 -0.00380 0.00038 -0.00343 1.88255 A9 1.93466 0.00025 0.00361 -0.00040 0.00320 1.93785 A10 1.88594 -0.00026 -0.00382 0.00047 -0.00336 1.88258 A11 1.93474 0.00024 0.00363 -0.00043 0.00318 1.93792 A12 1.93467 0.00025 0.00364 -0.00035 0.00327 1.93794 D1 -3.14155 0.00000 0.00007 0.00051 0.00057 -3.14098 D2 -1.04712 0.00000 0.00012 0.00044 0.00056 -1.04655 D3 1.04726 0.00000 0.00009 0.00052 0.00061 1.04787 D4 -1.04715 0.00000 0.00003 0.00049 0.00053 -1.04663 D5 1.04729 0.00000 0.00009 0.00043 0.00051 1.04780 D6 -3.14152 0.00000 0.00006 0.00050 0.00056 -3.14096 D7 1.04722 0.00000 0.00003 0.00051 0.00053 1.04775 D8 -3.14153 0.00000 0.00008 0.00044 0.00052 -3.14101 D9 -1.04715 0.00000 0.00005 0.00052 0.00057 -1.04659 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.004206 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-5.434921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089661 0.915385 0.256348 2 1 0 -1.089700 -0.235745 -0.920906 3 1 0 -1.089721 -0.679676 0.664617 4 1 0 1.248546 -1.127251 -0.316411 5 1 0 1.248598 0.837647 -0.818056 6 1 0 1.248615 0.289685 1.134427 7 5 0 0.944438 0.000012 0.000008 8 7 0 -0.724147 -0.000017 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646519 0.000000 3 H 1.646482 1.646499 0.000000 4 H 3.157154 2.574411 2.574923 0.000000 5 H 2.574459 2.574954 3.157266 2.027923 0.000000 6 H 2.574889 3.157243 2.574529 2.027964 2.027918 7 B 2.245256 2.245302 2.245325 1.209680 1.209700 8 N 1.018466 1.018463 1.018477 2.293968 2.294040 6 7 8 6 H 0.000000 7 B 1.209686 0.000000 8 N 2.294044 1.668585 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096847 -0.798870 -0.515275 2 1 0 1.096917 0.845651 -0.434185 3 1 0 1.096958 -0.046850 0.949433 4 1 0 -1.241299 0.984320 0.634041 5 1 0 -1.241414 0.056970 -1.169426 6 1 0 -1.241406 -1.041243 0.535384 7 5 0 -0.937225 0.000005 0.000017 8 7 0 0.731360 0.000000 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4896116 17.4947667 17.4946557 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4353731735 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651274. SCF Done: E(RB3LYP) = -83.2246900070 A.U. after 9 cycles Convg = 0.5745D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020324 0.000010641 0.000001552 2 1 0.000029943 0.000007826 -0.000014331 3 1 0.000045223 -0.000004504 -0.000000108 4 1 0.000050370 -0.000020309 -0.000000725 5 1 0.000033949 0.000001372 -0.000010003 6 1 0.000037365 -0.000002277 0.000014914 7 5 -0.000253871 0.000019811 -0.000009254 8 7 0.000036699 -0.000012560 0.000017954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253871 RMS 0.000056399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000132188 RMS 0.000036934 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.98D-06 DEPred=-5.43D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1709D-02 Trust test= 1.28D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05426 0.06607 0.06609 Eigenvalues --- 0.08536 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16238 0.18647 0.23808 0.23811 0.23845 Eigenvalues --- 0.43129 0.43131 0.44713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.30760272D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24633 -0.40518 0.15885 Iteration 1 RMS(Cart)= 0.00054875 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92462 0.00000 0.00014 -0.00011 0.00004 1.92466 R2 1.92462 0.00000 0.00014 -0.00012 0.00003 1.92464 R3 1.92464 -0.00001 0.00014 -0.00016 -0.00002 1.92463 R4 2.28596 0.00003 0.00010 0.00007 0.00017 2.28613 R5 2.28600 0.00001 0.00010 -0.00002 0.00007 2.28608 R6 2.28597 0.00002 0.00009 0.00002 0.00012 2.28609 R7 3.15317 -0.00013 -0.00053 -0.00049 -0.00102 3.15215 A1 1.98795 -0.00004 -0.00008 -0.00025 -0.00034 1.98761 A2 1.98803 -0.00005 -0.00007 -0.00035 -0.00042 1.98761 A3 1.82490 0.00006 0.00009 0.00038 0.00048 1.82538 A4 1.98793 -0.00003 -0.00007 -0.00016 -0.00023 1.98770 A5 1.82497 0.00005 0.00011 0.00030 0.00040 1.82537 A6 1.82498 0.00004 0.00007 0.00028 0.00035 1.82534 A7 1.88263 0.00002 0.00005 -0.00003 0.00002 1.88265 A8 1.88255 0.00003 0.00005 0.00009 0.00014 1.88269 A9 1.93785 -0.00002 -0.00006 0.00004 -0.00002 1.93783 A10 1.88258 0.00004 0.00007 0.00010 0.00017 1.88276 A11 1.93792 -0.00003 -0.00007 -0.00005 -0.00012 1.93781 A12 1.93794 -0.00004 -0.00005 -0.00013 -0.00018 1.93776 D1 -3.14098 0.00000 0.00013 -0.00123 -0.00111 3.14109 D2 -1.04655 -0.00001 0.00011 -0.00129 -0.00118 -1.04773 D3 1.04787 0.00000 0.00013 -0.00128 -0.00115 1.04672 D4 -1.04663 0.00000 0.00012 -0.00121 -0.00109 -1.04772 D5 1.04780 0.00000 0.00011 -0.00126 -0.00116 1.04664 D6 -3.14096 0.00000 0.00012 -0.00126 -0.00113 3.14109 D7 1.04775 0.00000 0.00012 -0.00114 -0.00101 1.04674 D8 -3.14101 0.00000 0.00011 -0.00119 -0.00108 3.14110 D9 -1.04659 0.00000 0.00013 -0.00118 -0.00106 -1.04764 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-1.183236D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2097 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.901 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.9056 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5591 -DE/DX = 0.0001 ! ! A4 A(5,7,6) 113.9 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.563 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5639 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.867 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8623 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0308 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8642 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0347 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0358 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.035 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9632 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0384 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9672 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0346 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0362 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0317 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0335 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089661 0.915385 0.256348 2 1 0 -1.089700 -0.235745 -0.920906 3 1 0 -1.089721 -0.679676 0.664617 4 1 0 1.248546 -1.127251 -0.316411 5 1 0 1.248598 0.837647 -0.818056 6 1 0 1.248615 0.289685 1.134427 7 5 0 0.944438 0.000012 0.000008 8 7 0 -0.724147 -0.000017 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646519 0.000000 3 H 1.646482 1.646499 0.000000 4 H 3.157154 2.574411 2.574923 0.000000 5 H 2.574459 2.574954 3.157266 2.027923 0.000000 6 H 2.574889 3.157243 2.574529 2.027964 2.027918 7 B 2.245256 2.245302 2.245325 1.209680 1.209700 8 N 1.018466 1.018463 1.018477 2.293968 2.294040 6 7 8 6 H 0.000000 7 B 1.209686 0.000000 8 N 2.294044 1.668585 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096847 -0.798870 -0.515275 2 1 0 1.096917 0.845651 -0.434185 3 1 0 1.096958 -0.046850 0.949433 4 1 0 -1.241299 0.984320 0.634041 5 1 0 -1.241414 0.056970 -1.169426 6 1 0 -1.241406 -1.041243 0.535384 7 5 0 -0.937225 0.000005 0.000017 8 7 0 0.731360 0.000000 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4896116 17.4947667 17.4946557 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41332 -6.67460 -0.94735 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78881 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76080 1.76082 2.00533 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27050 2.27053 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44762 2.69185 2.69188 Alpha virt. eigenvalues -- 2.72486 2.90675 2.90678 3.04093 3.16381 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418989 -0.021361 -0.021364 0.003400 -0.001439 -0.001433 2 H -0.021361 0.418983 -0.021364 -0.001438 -0.001434 0.003399 3 H -0.021364 -0.021364 0.418993 -0.001434 0.003399 -0.001439 4 H 0.003400 -0.001438 -0.001434 0.766682 -0.020044 -0.020041 5 H -0.001439 -0.001434 0.003399 -0.020044 0.766694 -0.020049 6 H -0.001433 0.003399 -0.001439 -0.020041 -0.020049 0.766678 7 B -0.017513 -0.017509 -0.017509 0.417388 0.417383 0.417387 8 N 0.338503 0.338507 0.338504 -0.027565 -0.027556 -0.027557 7 8 1 H -0.017513 0.338503 2 H -0.017509 0.338507 3 H -0.017509 0.338504 4 H 0.417388 -0.027565 5 H 0.417383 -0.027556 6 H 0.417387 -0.027557 7 B 3.581762 0.182676 8 N 0.182676 6.476230 Mulliken atomic charges: 1 1 H 0.302218 2 H 0.302218 3 H 0.302213 4 H -0.116948 5 H -0.116953 6 H -0.116943 7 B 0.035935 8 N -0.591741 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314908 8 N 0.314908 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5623 Y= -0.0001 Z= 0.0000 Tot= 5.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1046 YY= -15.5735 ZZ= -15.5738 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3539 YY= 0.1771 ZZ= 0.1768 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3860 YYY= 0.2331 ZZZ= 1.5731 XYY= 8.1055 XXY= 0.0001 XXZ= 0.0003 XZZ= 8.1055 YZZ= -0.2335 YYZ= -1.5734 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7172 YYYY= -34.2844 ZZZZ= -34.2843 XXXY= 0.0002 XXXZ= 0.0003 YYYX= 0.1163 YYYZ= 0.0000 ZZZX= 0.7750 ZZZY= -0.0001 XXYY= -23.5218 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= -0.7750 ZZXY= -0.1162 N-N= 4.043537317350D+01 E-N=-2.729589089238D+02 KE= 8.236781073993D+01 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\20-Jan-2 013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Title Card Required\\ 0,1\H,-1.0896607046,0.9153847961,0.2563475347\H,-1.0896995729,-0.23574 47379,-0.9209061597\H,-1.0897209693,-0.6796764166,0.6646166827\H,1.248 5459682,-1.12725092,-0.3164111489\H,1.2485983441,0.8376474771,-0.81805 57147\H,1.2486147799,0.289685281,1.1344265753\B,0.9444378626,0.0000122 076,0.0000082375\N,-0.7241467081,-0.0000166873,0.000000993\\Version=EM 64L-G09RevC.01\State=1-A\HF=-83.22469\RMSD=5.745e-09\RMSF=5.640e-05\Di pole=-2.1883863,-0.000028,0.0000359\Quadrupole=-0.2631309,0.1315138,0. 1316171,0.0000563,-0.0000197,0.0000931\PG=C01 [X(B1H6N1)]\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 0 minutes 59.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 12:44:53 2013.