Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72689/Gau-12784.inp -scrdir=/home/scan-user-1/run/72689/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12785. 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 24-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3903024.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; ------------------------------- Faber 6-31G NH3BH3 Optimisation ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.25499 0.16993 1.15837 H -1.25502 0.91821 -0.72635 H -1.25486 -1.08819 -0.43201 H 1.08854 -0.14056 -0.95793 H 1.0885 0.8999 0.35722 H 1.08852 -0.75929 0.6007 B -0.94152 -0.00001 -0.00001 N 0.74384 0.00001 0.00001 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) 113.5557 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) 104.9839 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) -60.0042 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9982 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) 179.9972 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 -1.254993 0.169925 1.158373 2 1 0 -1.255015 0.918210 -0.726349 3 1 0 -1.254860 -1.088186 -0.432007 4 1 0 1.088537 -0.140563 -0.957931 5 1 0 1.088499 0.899900 0.357215 6 1 0 1.088518 -0.759294 0.600699 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 2.582028 2.581878 0.000000 5 H 2.581990 2.581957 3.172805 1.676953 0.000000 6 H 2.581955 3.172889 2.581874 1.676948 1.676964 7 B 1.212024 1.212011 1.211996 2.249106 2.249090 8 N 2.316467 2.316489 2.316379 1.027727 1.027712 6 7 8 6 H 0.000000 7 B 2.249091 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 1.254993 -0.168746 1.158546 2 1 0 1.255015 -0.918949 -0.725414 3 1 0 1.254860 1.087746 -0.433114 4 1 0 -1.088537 0.139588 -0.958074 5 1 0 -1.088499 -0.899536 0.358131 6 1 0 -1.088518 0.759905 0.599926 7 5 0 0.941516 0.000008 -0.000013 8 7 0 -0.743842 -0.000007 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4190570 17.2285005 17.2284273 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 40.1378860192 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241516833 A.U. after 11 cycles Convg = 0.5913D-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 0.764849 -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 0.764854 -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 -0.026736 0.336984 0.336983 0.336989 7 8 1 H 0.417156 -0.026728 2 H 0.417160 -0.026726 3 H 0.417156 -0.026736 4 H -0.017477 0.336984 5 H -0.017477 0.336983 6 H -0.017476 0.336989 7 B 3.589641 0.180348 8 N 0.180348 6.490183 Mulliken atomic charges: 1 1 H -0.115279 2 H -0.115269 3 H -0.115285 4 H 0.305385 5 H 0.305385 6 H 0.305391 7 B 0.030970 8 N -0.601298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314863 8 N 0.314863 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.1565 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= -0.7029 ZZZ= -1.5156 XYY= -8.1963 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.1963 YZZ= 0.7024 YYZ= 1.5156 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= 0.3655 YYYZ= 0.0001 ZZZX= 0.7885 ZZZY= 0.0001 XXYY= -23.7806 XXZZ= -23.7807 YYZZ= -11.4516 XXYZ= 0.0001 YYXZ= -0.7885 ZZXY= -0.3656 N-N= 4.013788601917D+01 E-N=-2.723323814367D+02 KE= 8.229897292181D+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 0.001372003 -0.000104425 -0.000716595 2 1 0.001363126 -0.000566103 0.000446096 3 1 0.001348472 0.000666715 0.000264121 4 1 -0.000330541 0.001336524 0.009100436 5 1 -0.000324138 -0.008548768 -0.003388379 6 1 -0.000319688 0.007201381 -0.005697534 7 5 -0.000155619 -0.000006628 0.000008186 8 7 -0.002953616 0.000021304 -0.000016331 ------------------------------------------------------------------- Cartesian Forces: Max 0.009100436 RMS 0.003352058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008777391 RMS 0.003299551 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=-9.73783464D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233946 RMS(Int)= 0.00018829 Iteration 2 RMS(Cart)= 0.00020950 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 -0.00442 -0.00442 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 0.00781 1.98973 A2 1.98196 0.00127 0.00000 0.00788 0.00781 1.98977 A3 1.83240 -0.00156 0.00000 -0.00972 -0.00977 1.82262 A4 1.98201 0.00126 0.00000 0.00784 0.00777 1.98978 A5 1.83243 -0.00156 0.00000 -0.00968 -0.00973 1.82270 A6 1.83232 -0.00153 0.00000 -0.00948 -0.00954 1.82278 A7 1.90843 -0.00269 0.00000 -0.01673 -0.01687 1.89157 A8 1.90844 -0.00270 0.00000 -0.01674 -0.01688 1.89156 A9 1.91281 0.00268 0.00000 0.01668 0.01653 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 0.00029 0.00029 -3.14134 D2 -1.04727 0.00000 0.00000 0.00033 0.00033 -1.04694 D3 1.04717 0.00000 0.00000 0.00029 0.00029 1.04745 D4 -1.04726 0.00000 0.00000 0.00024 0.00024 -1.04702 D5 1.04711 0.00000 0.00000 0.00027 0.00028 1.04738 D6 3.14154 0.00000 0.00000 0.00023 0.00023 -3.14141 D7 1.04719 0.00000 0.00000 0.00025 0.00025 1.04744 D8 3.14155 0.00000 0.00000 0.00029 0.00029 -3.14135 D9 -1.04720 0.00000 0.00000 0.00024 0.00024 -1.04695 Item Value Threshold Converged? Maximum Force 0.008777 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.029677 0.001800 NO RMS Displacement 0.012432 0.001200 NO Predicted change in Energy=-4.887628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.246491 0.170150 1.159067 2 1 0 -1.246572 0.918688 -0.726913 3 1 0 -1.246591 -1.088929 -0.432178 4 1 0 1.086173 -0.138084 -0.942227 5 1 0 1.086097 0.885096 0.351522 6 1 0 1.086158 -0.746910 0.590748 7 5 0 -0.945039 -0.000045 -0.000029 8 7 0 0.729277 0.000024 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029095 0.000000 3 H 2.029124 2.029137 0.000000 4 H 3.154641 2.569985 2.570222 0.000000 5 H 2.569873 2.570116 3.154742 1.649449 0.000000 6 H 2.570065 3.154691 2.570033 1.649449 1.649446 7 B 1.209687 1.209691 1.209692 2.243348 2.243341 8 N 2.296960 2.297027 2.297098 1.016982 1.016974 6 7 8 6 H 0.000000 7 B 2.243342 0.000000 8 N 1.016980 1.674316 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 -0.442899 1.084586 2 1 0 1.240913 -0.717880 -0.925791 3 1 0 1.241009 1.160690 -0.158735 4 1 0 -1.091782 0.359810 -0.881730 5 1 0 -1.091781 -0.943484 0.129262 6 1 0 -1.091779 0.583705 0.752452 7 5 0 0.939401 0.000004 -0.000001 8 7 0 -0.734915 0.000006 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3335783 17.4414368 17.4413788 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 40.4105294259 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246588880 A.U. after 11 cycles Convg = 0.3708D-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 -0.000157524 -0.000010961 -0.000061243 2 1 -0.000150170 -0.000050995 0.000035798 3 1 -0.000135919 0.000059084 0.000020535 4 1 0.001054439 -0.000074849 -0.000497725 5 1 0.001050182 0.000480292 0.000189886 6 1 0.001057545 -0.000396472 0.000320537 7 5 0.001267056 0.000004305 0.000014555 8 7 -0.003985609 -0.000010405 -0.000022344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985609 RMS 0.000950482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000850670 RMS 0.000483936 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 1.8656D-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 --- 0.13541 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16380 0.18435 0.23808 0.23810 0.23815 Eigenvalues --- 0.43129 0.43131 0.49099 RFO step: Lambda=-3.27730796D-05 EMin= 2.30001592D-03 Quartic linear search produced a step of 0.03266. Iteration 1 RMS(Cart)= 0.00219936 RMS(Int)= 0.00001205 Iteration 2 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28598 -0.00002 -0.00014 -0.00009 -0.00023 2.28575 R2 2.28598 -0.00002 -0.00014 -0.00009 -0.00024 2.28575 R3 2.28599 -0.00003 -0.00014 -0.00012 -0.00026 2.28572 R4 1.92182 0.00084 -0.00066 0.00201 0.00135 1.92317 R5 1.92180 0.00085 -0.00066 0.00203 0.00137 1.92317 R6 1.92181 0.00085 -0.00066 0.00203 0.00137 1.92318 R7 3.16400 -0.00082 -0.00068 -0.00453 -0.00521 3.15879 A1 1.98973 -0.00018 0.00025 -0.00114 -0.00089 1.98884 A2 1.98977 -0.00018 0.00026 -0.00113 -0.00088 1.98889 A3 1.82262 0.00024 -0.00032 0.00158 0.00126 1.82388 A4 1.98978 -0.00017 0.00025 -0.00117 -0.00092 1.98886 A5 1.82270 0.00022 -0.00032 0.00144 0.00112 1.82382 A6 1.82278 0.00020 -0.00031 0.00131 0.00100 1.82378 A7 1.89157 -0.00077 -0.00055 -0.00498 -0.00554 1.88602 A8 1.89156 -0.00078 -0.00055 -0.00499 -0.00556 1.88600 A9 1.92934 0.00075 0.00054 0.00484 0.00536 1.93470 A10 1.89157 -0.00078 -0.00055 -0.00501 -0.00558 1.88599 A11 1.92934 0.00074 0.00054 0.00476 0.00529 1.93462 A12 1.92933 0.00075 0.00054 0.00482 0.00534 1.93467 D1 -3.14134 0.00000 0.00001 -0.00053 -0.00052 3.14133 D2 -1.04694 0.00000 0.00001 -0.00051 -0.00050 -1.04744 D3 1.04745 0.00000 0.00001 -0.00055 -0.00054 1.04691 D4 -1.04702 0.00000 0.00001 -0.00046 -0.00045 -1.04747 D5 1.04738 0.00000 0.00001 -0.00044 -0.00043 1.04695 D6 -3.14141 0.00000 0.00001 -0.00048 -0.00047 3.14130 D7 1.04744 0.00000 0.00001 -0.00055 -0.00054 1.04690 D8 -3.14135 0.00000 0.00001 -0.00053 -0.00052 3.14132 D9 -1.04695 0.00000 0.00001 -0.00057 -0.00056 -1.04751 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.005465 0.001800 NO RMS Displacement 0.002199 0.001200 NO Predicted change in Energy=-1.701177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248022 0.169864 1.158664 2 1 0 -1.247996 0.918471 -0.726437 3 1 0 -1.247907 -1.088385 -0.432221 4 1 0 1.088592 -0.138211 -0.940975 5 1 0 1.088529 0.884033 0.350783 6 1 0 1.088604 -0.745771 0.590185 7 5 0 -0.945175 -0.000017 0.000013 8 7 0 0.726385 0.000007 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028303 0.000000 3 H 2.028326 2.028308 0.000000 4 H 3.156447 2.573373 2.573109 0.000000 5 H 2.573360 2.573119 3.156337 1.647308 0.000000 6 H 2.573203 3.156405 2.573321 1.647295 1.647293 7 B 1.209565 1.209566 1.209553 2.245165 2.245114 8 N 2.295577 2.295527 2.295480 1.017695 1.017699 6 7 8 6 H 0.000000 7 B 2.245152 0.000000 8 N 1.017704 1.671560 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 1.241410 -0.989689 0.625960 2 1 0 1.241346 -0.047237 -1.170091 3 1 0 1.241273 1.036985 0.544114 4 1 0 -1.095241 0.803911 -0.508156 5 1 0 -1.095159 -0.842074 -0.442137 6 1 0 -1.095221 0.038090 0.950302 7 5 0 0.938543 0.000008 0.000007 8 7 0 -0.733017 -0.000004 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4448251 17.4633462 17.4632937 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 40.4218154590 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=2651154. SCF Done: E(RB3LYP) = -83.2246844419 A.U. after 9 cycles Convg = 0.4717D-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 -0.000095254 0.000002348 0.000028462 2 1 -0.000093141 0.000019839 -0.000012430 3 1 -0.000099655 -0.000028965 -0.000005646 4 1 0.000431718 -0.000051265 -0.000357115 5 1 0.000429140 0.000333758 0.000124664 6 1 0.000415510 -0.000277957 0.000217673 7 5 0.000829337 0.000005728 -0.000021593 8 7 -0.001817655 -0.000003487 0.000025986 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817655 RMS 0.000454042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000541288 RMS 0.000228671 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= -2.56D-05 DEPred=-1.70D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4434D-02 Trust test= 1.50D+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 --- 0.08883 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16246 0.18601 0.23808 0.23810 0.23928 Eigenvalues --- 0.43129 0.43132 0.45887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.75603427D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68045 -0.68045 Iteration 1 RMS(Cart)= 0.00119483 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 2.28575 0.00005 -0.00016 0.00041 0.00025 2.28600 R2 2.28575 0.00004 -0.00016 0.00036 0.00019 2.28594 R3 2.28572 0.00005 -0.00018 0.00043 0.00025 2.28598 R4 1.92317 0.00049 0.00092 0.00056 0.00148 1.92465 R5 1.92317 0.00049 0.00093 0.00053 0.00146 1.92463 R6 1.92318 0.00048 0.00093 0.00049 0.00142 1.92461 R7 3.15879 -0.00054 -0.00354 -0.00202 -0.00556 3.15323 A1 1.98884 -0.00009 -0.00060 -0.00026 -0.00087 1.98797 A2 1.98889 -0.00010 -0.00060 -0.00035 -0.00095 1.98794 A3 1.82388 0.00011 0.00086 0.00012 0.00098 1.82486 A4 1.98886 -0.00009 -0.00063 -0.00015 -0.00078 1.98809 A5 1.82382 0.00012 0.00076 0.00037 0.00113 1.82495 A6 1.82378 0.00013 0.00068 0.00047 0.00115 1.82492 A7 1.88602 -0.00027 -0.00377 0.00030 -0.00349 1.88254 A8 1.88600 -0.00026 -0.00379 0.00040 -0.00340 1.88260 A9 1.93470 0.00025 0.00365 -0.00040 0.00323 1.93793 A10 1.88599 -0.00026 -0.00380 0.00050 -0.00331 1.88268 A11 1.93462 0.00025 0.00360 -0.00029 0.00329 1.93791 A12 1.93467 0.00024 0.00363 -0.00046 0.00316 1.93783 D1 3.14133 0.00000 -0.00035 0.00000 -0.00035 3.14098 D2 -1.04744 0.00000 -0.00034 -0.00008 -0.00042 -1.04786 D3 1.04691 0.00000 -0.00037 0.00006 -0.00031 1.04661 D4 -1.04747 0.00000 -0.00031 -0.00007 -0.00038 -1.04785 D5 1.04695 0.00000 -0.00029 -0.00015 -0.00044 1.04650 D6 3.14130 0.00000 -0.00032 -0.00001 -0.00033 3.14097 D7 1.04690 0.00000 -0.00037 0.00014 -0.00023 1.04667 D8 3.14132 0.00000 -0.00035 0.00006 -0.00030 3.14102 D9 -1.04751 0.00000 -0.00038 0.00020 -0.00019 -1.04770 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.004229 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-5.429805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248547 0.169651 1.158459 2 1 0 -1.248618 0.918413 -0.726176 3 1 0 -1.248545 -1.088170 -0.432250 4 1 0 1.089749 -0.138301 -0.940474 5 1 0 1.089672 0.883703 0.350417 6 1 0 1.089621 -0.745313 0.590053 7 5 0 -0.944468 -0.000018 -0.000038 8 7 0 0.724148 0.000026 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027929 0.000000 3 H 2.027922 2.027995 0.000000 4 H 3.157211 2.574981 2.574521 0.000000 5 H 2.574892 2.574463 3.157232 1.646480 0.000000 6 H 2.574349 3.157183 2.574816 1.646505 1.646547 7 B 1.209698 1.209669 1.209688 2.245346 2.245330 8 N 2.293973 2.294031 2.294021 1.018479 1.018471 6 7 8 6 H 0.000000 7 B 2.245259 0.000000 8 N 1.018458 1.668615 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 1.241311 0.120279 1.164644 2 1 0 1.241375 -1.068762 -0.478122 3 1 0 1.241362 0.948506 -0.686439 4 1 0 -1.096957 -0.097078 -0.945627 5 1 0 -1.096923 -0.770420 0.556873 6 1 0 -1.096824 0.867520 0.388738 7 5 0 0.937247 -0.000013 -0.000021 8 7 0 -0.731368 0.000003 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4886345 17.4945290 17.4943357 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 40.4351761851 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=2651154. SCF Done: E(RB3LYP) = -83.2246890520 A.U. after 10 cycles Convg = 0.5717D-09 -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 -0.000040115 0.000000461 0.000010014 2 1 -0.000049198 0.000009343 -0.000018469 3 1 -0.000049425 -0.000013491 -0.000007990 4 1 -0.000042409 -0.000001710 -0.000002506 5 1 -0.000024343 0.000003842 0.000007674 6 1 -0.000022690 -0.000001656 0.000012910 7 5 0.000275904 0.000010147 0.000022009 8 7 -0.000047725 -0.000006936 -0.000023641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275904 RMS 0.000061237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000137166 RMS 0.000038938 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= -4.61D-06 DEPred=-5.43D-06 R= 8.49D-01 SS= 1.41D+00 RLast= 1.05D-02 DXNew= 5.0454D-01 3.1490D-02 Trust test= 8.49D-01 RLast= 1.05D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05426 0.05427 0.06607 0.06611 Eigenvalues --- 0.08411 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16292 0.18664 0.23809 0.23810 0.23849 Eigenvalues --- 0.43130 0.43133 0.44758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.04224596D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25601 -0.41263 0.15662 Iteration 1 RMS(Cart)= 0.00021640 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28600 0.00002 0.00010 -0.00001 0.00009 2.28609 R2 2.28594 0.00003 0.00009 0.00007 0.00016 2.28610 R3 2.28598 0.00003 0.00011 0.00004 0.00015 2.28613 R4 1.92465 -0.00001 0.00017 -0.00018 -0.00001 1.92464 R5 1.92463 0.00000 0.00016 -0.00013 0.00003 1.92466 R6 1.92461 0.00000 0.00015 -0.00012 0.00003 1.92464 R7 3.15323 -0.00014 -0.00061 -0.00049 -0.00110 3.15212 A1 1.98797 -0.00004 -0.00008 -0.00022 -0.00030 1.98767 A2 1.98794 -0.00004 -0.00011 -0.00026 -0.00037 1.98757 A3 1.82486 0.00006 0.00005 0.00043 0.00049 1.82535 A4 1.98809 -0.00005 -0.00005 -0.00043 -0.00048 1.98761 A5 1.82495 0.00006 0.00011 0.00038 0.00049 1.82544 A6 1.82492 0.00006 0.00014 0.00032 0.00045 1.82538 A7 1.88254 0.00003 -0.00002 0.00013 0.00011 1.88265 A8 1.88260 0.00003 0.00000 0.00012 0.00013 1.88273 A9 1.93793 -0.00004 -0.00001 -0.00011 -0.00012 1.93781 A10 1.88268 0.00002 0.00003 -0.00008 -0.00005 1.88263 A11 1.93791 -0.00002 0.00001 -0.00007 -0.00005 1.93786 A12 1.93783 -0.00002 -0.00003 0.00001 -0.00001 1.93781 D1 3.14098 0.00000 -0.00001 -0.00005 -0.00006 3.14092 D2 -1.04786 0.00000 -0.00003 0.00000 -0.00003 -1.04789 D3 1.04661 0.00000 0.00001 -0.00014 -0.00013 1.04648 D4 -1.04785 0.00000 -0.00003 0.00007 0.00005 -1.04780 D5 1.04650 0.00001 -0.00005 0.00012 0.00007 1.04658 D6 3.14097 0.00000 -0.00001 -0.00002 -0.00003 3.14094 D7 1.04667 0.00000 0.00003 -0.00009 -0.00007 1.04660 D8 3.14102 0.00000 0.00001 -0.00005 -0.00004 3.14098 D9 -1.04770 0.00000 0.00004 -0.00018 -0.00014 -1.04784 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.272925D-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) 113.9025 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.9005 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5568 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.9089 -DE/DX = -0.0001 ! ! A5 A(2,7,8) 104.5621 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5605 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8616 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8649 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0351 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8696 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0343 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0293 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9647 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0377 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9662 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0372 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9603 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9642 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9697 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9673 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248547 0.169651 1.158459 2 1 0 -1.248618 0.918413 -0.726176 3 1 0 -1.248545 -1.088170 -0.432250 4 1 0 1.089749 -0.138301 -0.940474 5 1 0 1.089672 0.883703 0.350417 6 1 0 1.089621 -0.745313 0.590053 7 5 0 -0.944468 -0.000018 -0.000038 8 7 0 0.724148 0.000026 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027929 0.000000 3 H 2.027922 2.027995 0.000000 4 H 3.157211 2.574981 2.574521 0.000000 5 H 2.574892 2.574463 3.157232 1.646480 0.000000 6 H 2.574349 3.157183 2.574816 1.646505 1.646547 7 B 1.209698 1.209669 1.209688 2.245346 2.245330 8 N 2.293973 2.294031 2.294021 1.018479 1.018471 6 7 8 6 H 0.000000 7 B 2.245259 0.000000 8 N 1.018458 1.668615 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 1.241311 0.120279 1.164644 2 1 0 1.241375 -1.068762 -0.478122 3 1 0 1.241362 0.948506 -0.686439 4 1 0 -1.096957 -0.097078 -0.945627 5 1 0 -1.096923 -0.770420 0.556873 6 1 0 -1.096824 0.867520 0.388738 7 5 0 0.937247 -0.000013 -0.000021 8 7 0 -0.731368 0.000003 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4886345 17.4945290 17.4943357 ********************************************************************** 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 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26710 -0.26708 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 0.65288 0.66872 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95673 0.95675 0.99951 Alpha virt. eigenvalues -- 1.18501 1.18502 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76078 1.76081 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18126 2.27051 2.27054 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44343 2.44759 2.69183 2.69188 Alpha virt. eigenvalues -- 2.72484 2.90676 2.90679 3.04094 3.16382 Alpha virt. eigenvalues -- 3.21925 3.21928 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766709 -0.020048 -0.020049 0.003400 -0.001434 -0.001439 2 H -0.020048 0.766670 -0.020039 -0.001434 -0.001438 0.003399 3 H -0.020049 -0.020039 0.766675 -0.001439 0.003399 -0.001433 4 H 0.003400 -0.001434 -0.001439 0.419003 -0.021366 -0.021363 5 H -0.001434 -0.001438 0.003399 -0.021366 0.418985 -0.021359 6 H -0.001439 0.003399 -0.001433 -0.021363 -0.021359 0.418976 7 B 0.417382 0.417389 0.417388 -0.017509 -0.017509 -0.017510 8 N -0.027564 -0.027559 -0.027560 0.338500 0.338504 0.338509 7 8 1 H 0.417382 -0.027564 2 H 0.417389 -0.027559 3 H 0.417388 -0.027560 4 H -0.017509 0.338500 5 H -0.017509 0.338504 6 H -0.017510 0.338509 7 B 3.581757 0.182667 8 N 0.182667 6.476249 Mulliken atomic charges: 1 1 H -0.116958 2 H -0.116941 3 H -0.116943 4 H 0.302207 5 H 0.302217 6 H 0.302219 7 B 0.035944 8 N -0.591745 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314898 8 N 0.314898 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5621 Y= 0.0000 Z= -0.0001 Tot= 5.5621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1046 YY= -15.5734 ZZ= -15.5739 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3540 YY= 0.1772 ZZ= 0.1767 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3855 YYY= 0.4815 ZZZ= -1.5161 XYY= -8.1055 XXY= -0.0003 XXZ= -0.0004 XZZ= -8.1055 YZZ= -0.4813 YYZ= 1.5159 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7179 YYYY= -34.2844 ZZZZ= -34.2843 XXXY= 0.0006 XXXZ= 0.0003 YYYX= -0.2359 YYYZ= 0.0001 ZZZX= 0.7472 ZZZY= 0.0001 XXYY= -23.5218 XXZZ= -23.5220 YYZZ= -11.4281 XXYZ= -0.0001 YYXZ= -0.7474 ZZXY= 0.2360 N-N= 4.043517618509D+01 E-N=-2.729585416706D+02 KE= 8.236780431927D+01 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\24-Feb- 2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Faber 6-31G NH3BH3 O ptimisation\\0,1\H,-1.2485465007,0.1696505158,1.158459383\H,-1.2486183 999,0.9184127708,-0.7261763768\H,-1.2485452437,-1.0881695565,-0.432249 7479\H,1.0897486185,-0.138301329,-0.9404744586\H,1.0896721539,0.883703 3994,0.3504174588\H,1.0896212955,-0.7453125286,0.5900531953\B,-0.94446 76068,-0.0000178486,-0.0000383087\N,0.7241476831,0.0000255767,0.000004 8549\\Version=EM64L-G09RevC.01\State=1-A\HF=-83.2246891\RMSD=5.717e-10 \RMSF=6.124e-05\Dipole=2.1883109,0.0000508,-0.0000223\Quadrupole=-0.26 31721,0.1317328,0.1314392,0.0000628,-0.0000322,-0.0001192\PG=C01 [X(B1 H6N1)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 42.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 24 19:52:50 2013.