Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder Default route: MaxDisk=10GB ---------------------------------------- # 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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- BH3NH3 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.25499 0.16856 1.15857 H -1.25501 0.91907 -0.72526 H -1.25486 -1.08767 -0.43329 H 1.08854 -0.13943 -0.9581 H 1.0885 0.89948 0.35828 H 1.08852 -0.76 0.5998 B -0.94152 -0.00001 -0.00001 N 0.74384 0.00001 0.00001 Add virtual bond connecting atoms N8 and B7 Dist= 3.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.212 estimate D2E/DX2 ! ! R2 R(2,7) 1.212 estimate D2E/DX2 ! ! R3 R(3,7) 1.212 estimate D2E/DX2 ! ! R4 R(4,8) 1.0277 estimate D2E/DX2 ! ! R5 R(5,8) 1.0277 estimate D2E/DX2 ! ! R6 R(6,8) 1.0277 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.5558 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.5577 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.9885 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.5611 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.9906 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.984 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.3452 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.3456 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.5958 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.3484 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.5954 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.5961 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9975 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0041 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9983 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0035 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9948 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9973 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9994 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9977 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9999 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 -1.254992 0.168557 1.158573 2 1 0 -1.255014 0.919067 -0.725264 3 1 0 -1.254861 -1.087675 -0.433292 4 1 0 1.088538 -0.139431 -0.958096 5 1 0 1.088499 0.899477 0.358278 6 1 0 1.088518 -0.760003 0.599801 7 5 0 -0.941516 -0.000008 -0.000013 8 7 0 0.743842 0.000007 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027833 0.000000 3 H 2.027844 2.027871 0.000000 4 H 3.172897 2.582027 2.581880 0.000000 5 H 2.581989 2.581957 3.172805 1.676953 0.000000 6 H 2.581954 3.172888 2.581874 1.676947 1.676964 7 B 1.212024 1.212010 1.211996 2.249107 2.249090 8 N 2.316466 2.316488 2.316380 1.027727 1.027712 6 7 8 6 H 0.000000 7 B 2.249090 0.000000 8 N 1.027700 1.685358 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 1.254992 -0.176083 1.157453 2 1 0 1.255014 -0.914335 -0.731221 3 1 0 1.254861 1.090468 -0.426214 4 1 0 -1.088538 0.145655 -0.957170 5 1 0 -1.088499 -0.901786 0.352425 6 1 0 -1.088518 0.756089 0.604727 7 5 0 0.941516 0.000008 -0.000013 8 7 0 -0.743842 -0.000007 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4190812 17.2285013 17.2284283 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1378900325 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.65D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241516682 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -6.67627 -0.94080 -0.54611 -0.54610 Alpha occ. eigenvalues -- -0.49797 -0.34587 -0.26675 -0.26674 Alpha virt. eigenvalues -- 0.02592 0.10393 0.10394 0.18159 0.22016 Alpha virt. eigenvalues -- 0.22017 0.24730 0.45527 0.45527 0.47668 Alpha virt. eigenvalues -- 0.65630 0.65631 0.66521 0.77394 0.79728 Alpha virt. eigenvalues -- 0.79729 0.88830 0.95517 0.95519 0.99809 Alpha virt. eigenvalues -- 1.18455 1.18456 1.43350 1.54804 1.54806 Alpha virt. eigenvalues -- 1.65033 1.76133 1.76134 1.99110 2.08692 Alpha virt. eigenvalues -- 2.15473 2.15475 2.27412 2.27414 2.29053 Alpha virt. eigenvalues -- 2.44024 2.44028 2.45322 2.67342 2.68976 Alpha virt. eigenvalues -- 2.68978 2.89200 2.89202 3.03029 3.15384 Alpha virt. eigenvalues -- 3.21204 3.21205 3.37951 3.37952 3.64044 Alpha virt. eigenvalues -- 4.10502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.764848 -0.020296 -0.020293 0.003146 -0.001277 -0.001277 2 H -0.020296 0.764828 -0.020289 -0.001277 -0.001277 0.003146 3 H -0.020293 -0.020289 0.764853 -0.001277 0.003147 -0.001277 4 H 0.003146 -0.001277 -0.001277 0.415201 -0.020342 -0.020342 5 H -0.001277 -0.001277 0.003147 -0.020342 0.415199 -0.020340 6 H -0.001277 0.003146 -0.001277 -0.020342 -0.020340 0.415186 7 B 0.417156 0.417160 0.417156 -0.017477 -0.017477 -0.017476 8 N -0.026728 -0.026726 -0.026735 0.336984 0.336984 0.336989 7 8 1 H 0.417156 -0.026728 2 H 0.417160 -0.026726 3 H 0.417156 -0.026735 4 H -0.017477 0.336984 5 H -0.017477 0.336984 6 H -0.017476 0.336989 7 B 3.589642 0.180347 8 N 0.180347 6.490183 Mulliken charges: 1 1 H -0.115278 2 H -0.115268 3 H -0.115284 4 H 0.305385 5 H 0.305385 6 H 0.305391 7 B 0.030968 8 N -0.601297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314863 8 N 0.314863 Electronic spatial extent (au): = 119.1564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5120 Y= -0.0001 Z= 0.0000 Tot= 5.5120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3224 YY= -15.5140 ZZ= -15.5142 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5389 YY= 0.2695 ZZ= 0.2694 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1158 YYY= -0.7315 ZZZ= -1.5020 XYY= -8.1963 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.1963 YZZ= 0.7310 YYZ= 1.5020 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9074 YYYY= -34.3548 ZZZZ= -34.3547 XXXY= 0.0001 XXXZ= -0.0001 YYYX= 0.3804 YYYZ= 0.0001 ZZZX= 0.7814 ZZZY= 0.0001 XXYY= -23.7806 XXZZ= -23.7807 YYZZ= -11.4516 XXYZ= 0.0001 YYXZ= -0.7814 ZZXY= -0.3805 N-N= 4.013789003253D+01 E-N=-2.723323907076D+02 KE= 8.229897463168D+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 0.001371542 -0.000103628 -0.000716153 2 1 0.001363150 -0.000566731 0.000445447 3 1 0.001347953 0.000666235 0.000265660 4 1 -0.000329945 0.001325642 0.009101747 5 1 -0.000323747 -0.008544271 -0.003399271 6 1 -0.000320086 0.007208029 -0.005688598 7 5 -0.000154258 -0.000006277 0.000006758 8 7 -0.002954609 0.000021002 -0.000015592 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101747 RMS 0.003351983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008776905 RMS 0.003299460 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 0.05692 0.06533 0.06534 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18727 0.23808 0.23809 0.23810 Eigenvalues --- 0.43128 0.43130 0.43132 RFO step: Lambda=-9.73740226D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233872 RMS(Int)= 0.00018829 Iteration 2 RMS(Cart)= 0.00020949 RMS(Int)= 0.00007237 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29039 -0.00106 0.00000 -0.00441 -0.00441 2.28598 R2 2.29037 -0.00105 0.00000 -0.00438 -0.00438 2.28598 R3 2.29034 -0.00104 0.00000 -0.00435 -0.00435 2.28599 R4 1.94212 -0.00878 0.00000 -0.02031 -0.02031 1.92182 R5 1.94209 -0.00877 0.00000 -0.02029 -0.02029 1.92180 R6 1.94207 -0.00876 0.00000 -0.02026 -0.02026 1.92181 R7 3.18487 -0.00393 0.00000 -0.02087 -0.02087 3.16400 A1 1.98192 0.00127 0.00000 0.00788 0.00780 1.98973 A2 1.98196 0.00127 0.00000 0.00788 0.00780 1.98976 A3 1.83239 -0.00156 0.00000 -0.00972 -0.00977 1.82262 A4 1.98201 0.00126 0.00000 0.00784 0.00777 1.98979 A5 1.83243 -0.00156 0.00000 -0.00967 -0.00973 1.82270 A6 1.83232 -0.00153 0.00000 -0.00947 -0.00953 1.82278 A7 1.90843 -0.00270 0.00000 -0.01673 -0.01687 1.89156 A8 1.90844 -0.00270 0.00000 -0.01674 -0.01688 1.89156 A9 1.91281 0.00268 0.00000 0.01668 0.01654 1.92934 A10 1.90849 -0.00270 0.00000 -0.01678 -0.01692 1.89157 A11 1.91280 0.00269 0.00000 0.01668 0.01654 1.92934 A12 1.91281 0.00268 0.00000 0.01666 0.01652 1.92933 D1 3.14155 0.00000 0.00000 0.00027 0.00027 -3.14137 D2 -1.04727 0.00000 0.00000 0.00030 0.00030 -1.04697 D3 1.04717 0.00000 0.00000 0.00026 0.00026 1.04743 D4 -1.04726 0.00000 0.00000 0.00021 0.00021 -1.04705 D5 1.04711 0.00000 0.00000 0.00024 0.00025 1.04735 D6 3.14154 0.00000 0.00000 0.00020 0.00020 -3.14144 D7 1.04719 0.00000 0.00000 0.00023 0.00023 1.04742 D8 3.14155 0.00000 0.00000 0.00026 0.00026 -3.14137 D9 -1.04720 0.00000 0.00000 0.00022 0.00022 -1.04697 Item Value Threshold Converged? Maximum Force 0.008777 0.000450 NO RMS Force 0.003299 0.000300 NO Maximum Displacement 0.029687 0.001800 NO RMS Displacement 0.012431 0.001200 NO Predicted change in Energy=-4.887410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.246491 0.168767 1.159269 2 1 0 -1.246571 0.919554 -0.725817 3 1 0 -1.246595 -1.088414 -0.433473 4 1 0 1.086178 -0.136984 -0.942386 5 1 0 1.086099 0.884687 0.352551 6 1 0 1.086155 -0.747598 0.589877 7 5 0 -0.945038 -0.000045 -0.000031 8 7 0 0.729277 0.000024 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029096 0.000000 3 H 2.029120 2.029138 0.000000 4 H 3.154644 2.569999 2.570222 0.000000 5 H 2.569885 2.570106 3.154746 1.649446 0.000000 6 H 2.570052 3.154689 2.570044 1.649449 1.649448 7 B 1.209689 1.209690 1.209693 2.243351 2.243341 8 N 2.296959 2.297027 2.297101 1.016982 1.016974 6 7 8 6 H 0.000000 7 B 2.243339 0.000000 8 N 1.016980 1.674315 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 1.240818 -0.335114 1.122579 2 1 0 1.240912 -0.804669 -0.851439 3 1 0 1.241015 1.139700 -0.271068 4 1 0 -1.091786 0.272211 -0.912584 5 1 0 -1.091783 -0.926406 0.220549 6 1 0 -1.091775 0.654226 0.692017 7 5 0 0.939400 0.000003 -0.000003 8 7 0 -0.734915 0.000006 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3336178 17.4414413 17.4413832 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4105310013 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997586 -0.069441 0.000009 0.000017 Ang= -7.96 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246601342 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 -0.000160412 -0.000016412 -0.000058622 2 1 -0.000147718 -0.000049846 0.000037147 3 1 -0.000144826 0.000054807 0.000022150 4 1 0.001059981 -0.000065772 -0.000501648 5 1 0.001058813 0.000480730 0.000188779 6 1 0.001052670 -0.000398076 0.000315867 7 5 0.001284525 0.000013628 0.000008692 8 7 -0.004003034 -0.000019058 -0.000012365 ------------------------------------------------------------------- Cartesian Forces: Max 0.004003034 RMS 0.000954995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854635 RMS 0.000485850 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= -5.08D-04 DEPred=-4.89D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8656D-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 0.05517 0.05517 0.06631 0.06631 Eigenvalues --- 0.13531 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16385 0.18433 0.23808 0.23809 0.23816 Eigenvalues --- 0.43129 0.43131 0.49116 RFO step: Lambda=-3.30224149D-05 EMin= 2.30000460D-03 Quartic linear search produced a step of 0.03257. Iteration 1 RMS(Cart)= 0.00219638 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28598 -0.00002 -0.00014 -0.00008 -0.00022 2.28576 R2 2.28598 -0.00002 -0.00014 -0.00010 -0.00024 2.28574 R3 2.28599 -0.00002 -0.00014 -0.00009 -0.00023 2.28575 R4 1.92182 0.00085 -0.00066 0.00202 0.00136 1.92317 R5 1.92180 0.00085 -0.00066 0.00204 0.00138 1.92318 R6 1.92181 0.00085 -0.00066 0.00201 0.00136 1.92317 R7 3.16400 -0.00083 -0.00068 -0.00457 -0.00525 3.15874 A1 1.98973 -0.00018 0.00025 -0.00112 -0.00087 1.98885 A2 1.98976 -0.00018 0.00025 -0.00121 -0.00096 1.98881 A3 1.82262 0.00024 -0.00032 0.00159 0.00127 1.82389 A4 1.98979 -0.00018 0.00025 -0.00117 -0.00092 1.98887 A5 1.82270 0.00022 -0.00032 0.00144 0.00112 1.82382 A6 1.82278 0.00021 -0.00031 0.00137 0.00106 1.82384 A7 1.89156 -0.00078 -0.00055 -0.00505 -0.00562 1.88594 A8 1.89156 -0.00078 -0.00055 -0.00498 -0.00554 1.88602 A9 1.92934 0.00075 0.00054 0.00486 0.00538 1.93472 A10 1.89157 -0.00078 -0.00055 -0.00500 -0.00557 1.88600 A11 1.92934 0.00075 0.00054 0.00481 0.00533 1.93467 A12 1.92933 0.00074 0.00054 0.00480 0.00532 1.93465 D1 -3.14137 0.00000 0.00001 -0.00013 -0.00012 -3.14149 D2 -1.04697 0.00000 0.00001 -0.00017 -0.00016 -1.04713 D3 1.04743 0.00000 0.00001 -0.00018 -0.00017 1.04725 D4 -1.04705 0.00000 0.00001 -0.00004 -0.00003 -1.04708 D5 1.04735 0.00000 0.00001 -0.00008 -0.00007 1.04728 D6 -3.14144 0.00000 0.00001 -0.00009 -0.00008 -3.14152 D7 1.04742 0.00000 0.00001 -0.00010 -0.00009 1.04733 D8 -3.14137 0.00000 0.00001 -0.00014 -0.00013 -3.14150 D9 -1.04697 0.00000 0.00001 -0.00015 -0.00014 -1.04711 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.005475 0.001800 NO RMS Displacement 0.002196 0.001200 NO Predicted change in Energy=-1.716708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248028 0.168628 1.158836 2 1 0 -1.247975 0.919220 -0.725488 3 1 0 -1.247962 -1.087949 -0.433322 4 1 0 1.088619 -0.136857 -0.941162 5 1 0 1.088560 0.883548 0.351996 6 1 0 1.088575 -0.746592 0.589144 7 5 0 -0.945156 -0.000019 0.000004 8 7 0 0.726380 0.000012 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028315 0.000000 3 H 2.028288 2.028322 0.000000 4 H 3.156459 2.573225 2.573342 0.000000 5 H 2.573275 2.573255 3.156400 1.647265 0.000000 6 H 2.573304 3.156367 2.573202 1.647305 1.647299 7 B 1.209572 1.209562 1.209568 2.245163 2.245126 8 N 2.295571 2.295504 2.295527 1.017700 1.017703 6 7 8 6 H 0.000000 7 B 2.245109 0.000000 8 N 1.017697 1.671536 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 1.241417 0.574428 1.020457 2 1 0 1.241307 -1.170994 -0.012775 3 1 0 1.241353 0.596544 -1.007711 4 1 0 -1.095263 -0.466599 -0.828711 5 1 0 -1.095206 -0.484409 0.818458 6 1 0 -1.095173 0.951029 0.010303 7 5 0 0.938526 -0.000012 -0.000005 8 7 0 -0.733009 0.000008 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4453173 17.4635812 17.4634816 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4219385048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920529 0.390674 -0.000017 0.000000 Ang= 45.99 deg. Keep R1 ints in memory in canonical form, NReq=2587035. 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. SCF Done: E(RB3LYP) = -83.2246846890 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 -0.000088239 0.000002497 0.000024263 2 1 -0.000095510 0.000018395 -0.000016390 3 1 -0.000094674 -0.000024452 -0.000010450 4 1 0.000424065 -0.000053534 -0.000355529 5 1 0.000427977 0.000330917 0.000134465 6 1 0.000420424 -0.000280937 0.000221068 7 5 0.000817377 0.000009949 -0.000007455 8 7 -0.001811421 -0.000002835 0.000010027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811421 RMS 0.000451931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538955 RMS 0.000227868 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-05 DEPred=-1.72D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4383D-02 Trust test= 1.43D+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 --- 0.08960 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16238 0.18587 0.23808 0.23810 0.23915 Eigenvalues --- 0.43129 0.43131 0.45904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.70464144D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66971 -0.66971 Iteration 1 RMS(Cart)= 0.00115962 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28576 0.00005 -0.00015 0.00035 0.00021 2.28597 R2 2.28574 0.00005 -0.00016 0.00037 0.00021 2.28595 R3 2.28575 0.00005 -0.00016 0.00039 0.00024 2.28599 R4 1.92317 0.00049 0.00091 0.00055 0.00146 1.92463 R5 1.92318 0.00049 0.00092 0.00053 0.00145 1.92463 R6 1.92317 0.00048 0.00091 0.00053 0.00144 1.92461 R7 3.15874 -0.00054 -0.00352 -0.00198 -0.00549 3.15325 A1 1.98885 -0.00009 -0.00058 -0.00021 -0.00079 1.98806 A2 1.98881 -0.00009 -0.00064 -0.00022 -0.00086 1.98795 A3 1.82389 0.00011 0.00085 0.00008 0.00093 1.82482 A4 1.98887 -0.00010 -0.00061 -0.00022 -0.00084 1.98803 A5 1.82382 0.00013 0.00075 0.00042 0.00117 1.82499 A6 1.82384 0.00012 0.00071 0.00032 0.00103 1.82487 A7 1.88594 -0.00026 -0.00376 0.00044 -0.00334 1.88261 A8 1.88602 -0.00026 -0.00371 0.00038 -0.00334 1.88267 A9 1.93472 0.00024 0.00360 -0.00043 0.00315 1.93787 A10 1.88600 -0.00026 -0.00373 0.00039 -0.00335 1.88265 A11 1.93467 0.00025 0.00357 -0.00032 0.00323 1.93789 A12 1.93465 0.00024 0.00356 -0.00040 0.00314 1.93779 D1 -3.14149 0.00000 -0.00008 0.00008 -0.00001 -3.14150 D2 -1.04713 0.00000 -0.00011 0.00013 0.00002 -1.04711 D3 1.04725 0.00000 -0.00012 0.00015 0.00003 1.04728 D4 -1.04708 0.00000 -0.00002 0.00007 0.00004 -1.04704 D5 1.04728 0.00000 -0.00005 0.00012 0.00007 1.04735 D6 -3.14152 0.00000 -0.00006 0.00014 0.00008 -3.14144 D7 1.04733 0.00000 -0.00006 0.00014 0.00008 1.04741 D8 -3.14150 0.00000 -0.00009 0.00020 0.00011 -3.14139 D9 -1.04711 0.00000 -0.00009 0.00021 0.00012 -1.04699 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.004196 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-5.319079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248492 0.168610 1.158618 2 1 0 -1.248650 0.919038 -0.725408 3 1 0 -1.248507 -1.087768 -0.433224 4 1 0 1.089699 -0.136770 -0.940714 5 1 0 1.089682 0.883118 0.351892 6 1 0 1.089590 -0.746272 0.588863 7 5 0 -0.944468 0.000010 -0.000033 8 7 0 0.724160 0.000026 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027978 0.000000 3 H 2.027917 2.027965 0.000000 4 H 3.157149 2.574678 2.574714 0.000000 5 H 2.574565 2.574814 3.157203 1.646513 0.000000 6 H 2.574540 3.157204 2.574487 1.646542 1.646532 7 B 1.209681 1.209672 1.209693 2.245313 2.245328 8 N 2.293941 2.294076 2.293991 1.018470 1.018472 6 7 8 6 H 0.000000 7 B 2.245246 0.000000 8 N 1.018458 1.668628 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 1.241247 0.701962 0.937100 2 1 0 1.241432 -1.162503 0.139314 3 1 0 1.241321 0.460659 -1.076409 4 1 0 -1.096893 -0.570012 -0.760774 5 1 0 -1.096924 -0.373847 0.874012 6 1 0 -1.096805 0.943865 -0.113259 7 5 0 0.937252 -0.000017 0.000009 8 7 0 -0.731377 -0.000005 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4877976 17.4944937 17.4943684 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4351828393 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997882 0.065052 0.000010 -0.000012 Ang= 7.46 deg. Keep R1 ints in memory in canonical form, NReq=2587035. 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. SCF Done: E(RB3LYP) = -83.2246887355 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 -0.000056725 0.000008246 0.000016609 2 1 -0.000038568 0.000016862 -0.000008020 3 1 -0.000051533 -0.000009722 -0.000005799 4 1 -0.000019973 -0.000010468 -0.000003786 5 1 -0.000028370 -0.000000736 -0.000001439 6 1 -0.000027339 -0.000010318 0.000006145 7 5 0.000284647 -0.000017070 -0.000003016 8 7 -0.000062138 0.000023206 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284647 RMS 0.000063288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137821 RMS 0.000039381 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.05D-06 DEPred=-5.32D-06 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 5.0454D-01 3.0855D-02 Trust test= 7.61D-01 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05426 0.05426 0.06608 0.06610 Eigenvalues --- 0.08373 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16331 0.18638 0.23809 0.23810 0.23846 Eigenvalues --- 0.43128 0.43131 0.44787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.08574823D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22087 -0.33913 0.11825 Iteration 1 RMS(Cart)= 0.00034760 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28597 0.00003 0.00007 0.00009 0.00016 2.28613 R2 2.28595 0.00003 0.00007 0.00005 0.00013 2.28608 R3 2.28599 0.00002 0.00008 0.00004 0.00012 2.28611 R4 1.92463 0.00000 0.00016 -0.00012 0.00004 1.92467 R5 1.92463 -0.00001 0.00016 -0.00015 0.00001 1.92464 R6 1.92461 0.00000 0.00016 -0.00012 0.00004 1.92465 R7 3.15325 -0.00014 -0.00059 -0.00053 -0.00113 3.15212 A1 1.98806 -0.00005 -0.00007 -0.00038 -0.00045 1.98762 A2 1.98795 -0.00005 -0.00008 -0.00030 -0.00038 1.98757 A3 1.82482 0.00007 0.00006 0.00051 0.00057 1.82539 A4 1.98803 -0.00004 -0.00008 -0.00029 -0.00036 1.98767 A5 1.82499 0.00004 0.00012 0.00024 0.00036 1.82535 A6 1.82487 0.00007 0.00010 0.00046 0.00056 1.82543 A7 1.88261 0.00002 -0.00007 0.00009 0.00002 1.88263 A8 1.88267 0.00002 -0.00008 0.00002 -0.00006 1.88262 A9 1.93787 -0.00002 0.00006 -0.00004 0.00003 1.93790 A10 1.88265 0.00003 -0.00008 0.00011 0.00003 1.88269 A11 1.93789 -0.00002 0.00008 -0.00008 0.00001 1.93790 A12 1.93779 -0.00003 0.00007 -0.00010 -0.00003 1.93776 D1 -3.14150 0.00000 0.00001 -0.00060 -0.00059 3.14110 D2 -1.04711 0.00000 0.00002 -0.00056 -0.00054 -1.04765 D3 1.04728 0.00000 0.00003 -0.00054 -0.00051 1.04677 D4 -1.04704 0.00000 0.00001 -0.00069 -0.00067 -1.04771 D5 1.04735 0.00000 0.00002 -0.00065 -0.00062 1.04673 D6 -3.14144 0.00000 0.00003 -0.00063 -0.00060 3.14115 D7 1.04741 0.00000 0.00003 -0.00070 -0.00067 1.04674 D8 -3.14139 0.00000 0.00004 -0.00066 -0.00062 3.14118 D9 -1.04699 0.00000 0.00004 -0.00064 -0.00059 -1.04759 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.397393D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2097 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.9077 -DE/DX = -0.0001 ! ! A2 A(1,7,3) 113.9009 -DE/DX = -0.0001 ! ! A3 A(1,7,8) 104.5547 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.9057 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5642 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5575 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8654 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8692 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.032 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8681 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0332 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0273 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0054 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.995 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0049 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9907 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0088 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0087 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0122 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0118 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9883 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248492 0.168610 1.158618 2 1 0 -1.248650 0.919038 -0.725408 3 1 0 -1.248507 -1.087768 -0.433224 4 1 0 1.089699 -0.136770 -0.940714 5 1 0 1.089682 0.883118 0.351892 6 1 0 1.089590 -0.746272 0.588863 7 5 0 -0.944468 0.000010 -0.000033 8 7 0 0.724160 0.000026 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027978 0.000000 3 H 2.027917 2.027965 0.000000 4 H 3.157149 2.574678 2.574714 0.000000 5 H 2.574565 2.574814 3.157203 1.646513 0.000000 6 H 2.574540 3.157204 2.574487 1.646542 1.646532 7 B 1.209681 1.209672 1.209693 2.245313 2.245328 8 N 2.293941 2.294076 2.293991 1.018470 1.018472 6 7 8 6 H 0.000000 7 B 2.245246 0.000000 8 N 1.018458 1.668628 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 1.241247 0.701962 0.937100 2 1 0 1.241432 -1.162503 0.139314 3 1 0 1.241321 0.460659 -1.076409 4 1 0 -1.096893 -0.570012 -0.760774 5 1 0 -1.096924 -0.373847 0.874012 6 1 0 -1.096805 0.943865 -0.113259 7 5 0 0.937252 -0.000017 0.000009 8 7 0 -0.731377 -0.000005 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4877976 17.4944937 17.4943684 ********************************************************************** 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 -- -14.41331 -6.67460 -0.94734 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50372 -0.34675 -0.26710 -0.26709 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10591 0.18551 0.22070 Alpha virt. eigenvalues -- 0.22072 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65285 0.65287 0.66871 0.78879 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88744 0.95673 0.95675 0.99951 Alpha virt. eigenvalues -- 1.18501 1.18502 1.44150 1.54898 1.54900 Alpha virt. eigenvalues -- 1.66070 1.76077 1.76080 2.00531 2.08650 Alpha virt. eigenvalues -- 2.18123 2.18125 2.27054 2.27056 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44344 2.44757 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72479 2.90678 2.90680 3.04094 3.16384 Alpha virt. eigenvalues -- 3.21925 3.21928 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766697 -0.020042 -0.020048 0.003400 -0.001437 -0.001435 2 H -0.020042 0.766658 -0.020045 -0.001436 -0.001435 0.003399 3 H -0.020048 -0.020045 0.766701 -0.001436 0.003400 -0.001437 4 H 0.003400 -0.001436 -0.001436 0.418987 -0.021363 -0.021359 5 H -0.001437 -0.001435 0.003400 -0.021363 0.418990 -0.021361 6 H -0.001435 0.003399 -0.001437 -0.021359 -0.021361 0.418968 7 B 0.417386 0.417392 0.417384 -0.017510 -0.017508 -0.017510 8 N -0.027567 -0.027558 -0.027562 0.338502 0.338503 0.338513 7 8 1 H 0.417386 -0.027567 2 H 0.417392 -0.027558 3 H 0.417384 -0.027562 4 H -0.017510 0.338502 5 H -0.017508 0.338503 6 H -0.017510 0.338513 7 B 3.581759 0.182666 8 N 0.182666 6.476252 Mulliken charges: 1 1 H -0.116954 2 H -0.116933 3 H -0.116956 4 H 0.302216 5 H 0.302212 6 H 0.302223 7 B 0.035942 8 N -0.591748 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314902 8 N 0.314902 Electronic spatial extent (au): = 117.9520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5620 Y= -0.0001 Z= 0.0000 Tot= 5.5620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1048 YY= -15.5733 ZZ= -15.5737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3542 YY= 0.1773 ZZ= 0.1769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3847 YYY= 1.4895 ZZZ= 0.5574 XYY= -8.1054 XXY= -0.0003 XXZ= 0.0002 XZZ= -8.1056 YZZ= -1.4898 YYZ= -0.5576 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7179 YYYY= -34.2841 ZZZZ= -34.2844 XXXY= 0.0006 XXXZ= -0.0001 YYYX= -0.7340 YYYZ= 0.0000 ZZZX= -0.2749 ZZZY= 0.0000 XXYY= -23.5219 XXZZ= -23.5219 YYZZ= -11.4281 XXYZ= 0.0000 YYXZ= 0.2750 ZZXY= 0.7338 N-N= 4.043518283935D+01 E-N=-2.729585780451D+02 KE= 8.236781763899D+01 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|WJ811|16- Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BH3NH3 opt||0,1| H,-1.2484920115,0.168610129,1.1586176457|H,-1.2486504757,0.9190376104, -0.7254077394|H,-1.2485071327,-1.0877682196,-0.4332240726|H,1.08969942 8,-0.1367704569,-0.9407144393|H,1.0896823982,0.8831181123,0.3518923797 |H,1.0895901983,-0.7462722241,0.5888631354|B,-0.9444682948,0.000010479 6,-0.0000333019|N,0.7241598903,0.0000255693,0.0000023924||Version=EM64 W-G09RevD.01|State=1-A|HF=-83.2246887|RMSD=2.805e-009|RMSF=6.329e-005| Dipole=2.1882477,0.0000611,0.0000178|Quadrupole=-0.2633522,0.1316852,0 .131667,0.0000069,-0.0000048,-0.0001427|PG=C01 [X(B1H6N1)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 16 20:47:59 2013.