Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72682/Gau-11967.inp -scrdir=/home/scan-user-1/run/72682/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11968. 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.3901223.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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 3-21G NH3BH3 Optimisation ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.10082 1.48037 0. H -1.10104 -0.08691 -0.90492 H -1.1011 -0.08695 0.90486 H 1.19004 -0.60924 0.00006 H 1.18957 0.95798 -0.90498 H 1.18958 0.95806 0.90492 B -0.70571 0.43544 0. N 0.79454 0.43544 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 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 -1.100820 1.480366 0.000000 2 1 0 -1.101042 -0.086907 -0.904922 3 1 0 -1.101101 -0.086952 0.904863 4 1 0 1.190044 -0.609244 0.000060 5 1 0 1.189566 0.957977 -0.904978 6 1 0 1.189584 0.958059 0.904921 7 5 0 -0.705706 0.435435 0.000000 8 7 0 0.794544 0.435435 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 B 1.117137 1.117146 1.117140 2.164537 2.164276 8 N 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 B 2.164288 0.000000 8 N 1.117173 1.500250 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 -1.228567 0.077245 1.042038 2 1 0 -1.228798 0.863817 -0.587849 3 1 0 -1.228850 -0.941018 -0.454091 4 1 0 1.062290 -0.077299 -1.041858 5 1 0 1.061814 0.941132 0.454162 6 1 0 1.061839 -0.863808 0.588055 7 5 0 -0.833457 -0.000009 -0.000035 8 7 0 0.666793 -0.000004 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0983637 20.0980561 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274035041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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) 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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7275772673 A.U. after 11 cycles Convg = 0.8082D-08 -V/T = 2.0093 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35941 -6.57967 -0.93042 -0.53191 -0.53189 Alpha occ. eigenvalues -- -0.52330 -0.36501 -0.25475 -0.25474 Alpha virt. eigenvalues -- 0.01494 0.08231 0.08234 0.23579 0.26592 Alpha virt. eigenvalues -- 0.26594 0.40663 0.48675 0.48675 0.57697 Alpha virt. eigenvalues -- 0.78983 0.88082 0.91091 0.91091 1.15437 Alpha virt. eigenvalues -- 1.15439 1.25618 1.30370 1.30371 1.36076 Alpha virt. eigenvalues -- 2.46136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.636754 -0.026163 -0.026162 0.003874 -0.003829 -0.003830 2 H -0.026163 0.636702 -0.026143 -0.003822 -0.003826 0.003874 3 H -0.026162 -0.026143 0.636693 -0.003823 0.003874 -0.003824 4 H 0.003874 -0.003822 -0.003823 0.458511 -0.021953 -0.021955 5 H -0.003829 -0.003826 0.003874 -0.021953 0.458543 -0.021941 6 H -0.003830 0.003874 -0.003824 -0.021955 -0.021941 0.458548 7 B 0.434025 0.434027 0.434028 -0.038512 -0.038564 -0.038563 8 N -0.023585 -0.023576 -0.023575 0.299527 0.299540 0.299536 7 8 1 H 0.434025 -0.023585 2 H 0.434027 -0.023576 3 H 0.434028 -0.023575 4 H -0.038512 0.299527 5 H -0.038564 0.299540 6 H -0.038563 0.299536 7 B 3.992329 0.156847 8 N 0.156847 6.690908 Mulliken atomic charges: 1 1 H 0.008916 2 H 0.008928 3 H 0.008932 4 H 0.328154 5 H 0.328155 6 H 0.328154 7 B -0.335616 8 N -0.675623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.308841 8 N 0.308841 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.8119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9188 Y= 0.0000 Z= 0.0004 Tot= 5.9188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2139 YY= -15.1918 ZZ= -15.1923 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6812 YY= 0.3409 ZZ= 0.3403 XY= 0.0000 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8521 YYY= 0.3970 ZZZ= -1.7564 XYY= 7.8037 XXY= -0.0002 XXZ= -0.0011 XZZ= 7.8038 YZZ= -0.3969 YYZ= 1.7580 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.0340 YYYY= -31.5508 ZZZZ= -31.5508 XXXY= -0.0004 XXXZ= -0.0033 YYYX= 0.2837 YYYZ= 0.0001 ZZZX= -1.2557 ZZZY= -0.0001 XXYY= -20.6844 XXZZ= -20.6827 YYZZ= -10.5164 XXYZ= 0.0002 YYXZ= 1.2557 ZZXY= -0.2837 N-N= 4.172740350406D+01 E-N=-2.745380731875D+02 KE= 8.196324110173D+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 -0.012971177 0.053887363 -0.000003163 2 1 -0.012960240 -0.026937713 -0.046660646 3 1 -0.012977545 -0.026942220 0.046664233 4 1 -0.013367282 0.049563457 0.000002757 5 1 -0.013336509 -0.024811378 0.042986006 6 1 -0.013345045 -0.024817729 -0.042977866 7 5 -0.023343727 -0.000016872 -0.000008477 8 7 0.102301525 0.000075091 -0.000002844 ------------------------------------------------------------------- Cartesian Forces: Max 0.102301525 RMS 0.034243553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062252690 RMS 0.027553685 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 --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-5.73330250D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.06209878 RMS(Int)= 0.00091790 Iteration 2 RMS(Cart)= 0.00130971 RMS(Int)= 0.00015829 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00015829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05499 0.00000 0.11099 0.11099 2.22207 R2 2.11110 0.05498 0.00000 0.11096 0.11096 2.22206 R3 2.11109 0.05499 0.00000 0.11098 0.11098 2.22207 R4 2.11090 -0.05109 0.00000 -0.10307 -0.10307 2.00782 R5 2.11115 -0.05114 0.00000 -0.10322 -0.10322 2.00793 R6 2.11115 -0.05114 0.00000 -0.10323 -0.10323 2.00792 R7 2.83506 0.06225 0.00000 0.12401 0.12401 2.95907 A1 1.88829 0.00731 0.00000 0.02553 0.02522 1.91351 A2 1.88831 0.00731 0.00000 0.02552 0.02521 1.91352 A3 1.93230 -0.00698 0.00000 -0.02437 -0.02468 1.90763 A4 1.88832 0.00732 0.00000 0.02553 0.02522 1.91355 A5 1.93251 -0.00701 0.00000 -0.02447 -0.02477 1.90774 A6 1.93257 -0.00700 0.00000 -0.02444 -0.02475 1.90782 A7 1.88840 -0.00533 0.00000 -0.01861 -0.01876 1.86964 A8 1.88837 -0.00533 0.00000 -0.01862 -0.01877 1.86960 A9 1.93271 0.00508 0.00000 0.01773 0.01757 1.95028 A10 1.88842 -0.00535 0.00000 -0.01867 -0.01881 1.86961 A11 1.93220 0.00513 0.00000 0.01790 0.01774 1.94994 A12 1.93222 0.00512 0.00000 0.01788 0.01772 1.94994 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04716 D3 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D4 -1.04735 0.00000 0.00000 0.00002 0.00002 -1.04733 D5 1.04715 0.00000 0.00000 0.00002 0.00002 1.04716 D6 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D7 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D8 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.062253 0.000450 NO RMS Force 0.027554 0.000300 NO Maximum Displacement 0.122593 0.001800 NO RMS Displacement 0.061603 0.001200 NO Predicted change in Energy=-2.957617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.128932 1.545240 0.000002 2 1 0 -1.129035 -0.119353 -0.961103 3 1 0 -1.129122 -0.119399 0.961054 4 1 0 1.219181 -0.551426 0.000054 5 1 0 1.218845 0.929058 -0.854833 6 1 0 1.218852 0.929126 0.854773 7 5 0 -0.740294 0.435453 0.000001 8 7 0 0.825577 0.435473 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.922132 0.000000 3 H 1.922146 1.922157 0.000000 4 H 3.147958 2.573835 2.573848 0.000000 5 H 2.573417 2.573519 3.147961 1.709580 0.000000 6 H 2.573387 3.147903 2.573652 1.709555 1.709606 7 B 1.175869 1.175862 1.175870 2.193962 2.193766 8 N 2.247596 2.247677 2.247748 1.062494 1.062551 6 7 8 6 H 0.000000 7 B 2.193765 0.000000 8 N 1.062547 1.565871 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 -1.259321 0.293882 1.070152 2 1 0 -1.259449 0.779868 -0.789528 3 1 0 -1.259545 -1.073680 -0.280558 4 1 0 1.088755 -0.261416 -0.951684 5 1 0 1.088448 0.955004 0.249560 6 1 0 1.088448 -0.693550 0.702353 7 5 0 -0.870703 -0.000008 -0.000021 8 7 0 0.695168 -0.000010 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 75.7793319 18.8419164 18.8418068 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0920621970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7580498096 A.U. after 13 cycles Convg = 0.1481D-08 -V/T = 2.0105 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 -0.001090787 0.019424153 -0.000001722 2 1 -0.001104409 -0.009713519 -0.016823017 3 1 -0.001083162 -0.009715971 0.016817558 4 1 -0.009056218 0.020091231 -0.000009968 5 1 -0.009049726 -0.010071640 0.017432169 6 1 -0.009050067 -0.010068471 -0.017434333 7 5 -0.026959146 0.000000175 0.000006823 8 7 0.057393516 0.000054041 0.000012491 ------------------------------------------------------------------- Cartesian Forces: Max 0.057393516 RMS 0.016603732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030237504 RMS 0.011404334 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.05D-02 DEPred=-2.96D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05748 0.05750 0.06178 0.06179 Eigenvalues --- 0.15193 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16307 0.28714 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32071 0.34275 RFO step: Lambda=-2.63663120D-03 EMin= 8.94965560D-03 Quartic linear search produced a step of 0.69884. Iteration 1 RMS(Cart)= 0.04305675 RMS(Int)= 0.00185058 Iteration 2 RMS(Cart)= 0.00180929 RMS(Int)= 0.00085118 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00085117 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22207 0.01869 0.07756 -0.01238 0.06518 2.28725 R2 2.22206 0.01870 0.07754 -0.01231 0.06523 2.28729 R3 2.22207 0.01869 0.07756 -0.01241 0.06515 2.28723 R4 2.00782 -0.02202 -0.07203 -0.01309 -0.08513 1.92270 R5 2.00793 -0.02205 -0.07214 -0.01318 -0.08532 1.92261 R6 2.00792 -0.02205 -0.07214 -0.01316 -0.08530 1.92262 R7 2.95907 0.03024 0.08666 0.03345 0.12011 3.07918 A1 1.91351 0.00598 0.01763 0.03415 0.04984 1.96335 A2 1.91352 0.00600 0.01762 0.03429 0.04997 1.96349 A3 1.90763 -0.00602 -0.01724 -0.03443 -0.05337 1.85426 A4 1.91355 0.00599 0.01763 0.03414 0.04982 1.96336 A5 1.90774 -0.00601 -0.01731 -0.03423 -0.05323 1.85451 A6 1.90782 -0.00604 -0.01730 -0.03456 -0.05355 1.85427 A7 1.86964 0.00096 -0.01311 0.03148 0.01813 1.88777 A8 1.86960 0.00097 -0.01312 0.03162 0.01827 1.88787 A9 1.95028 -0.00090 0.01228 -0.02930 -0.01727 1.93301 A10 1.86961 0.00096 -0.01315 0.03162 0.01824 1.88785 A11 1.94994 -0.00088 0.01240 -0.02922 -0.01707 1.93288 A12 1.94994 -0.00089 0.01239 -0.02921 -0.01707 1.93287 D1 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D2 -1.04716 0.00000 0.00000 -0.00010 -0.00010 -1.04725 D3 1.04708 0.00000 0.00001 0.00002 0.00003 1.04711 D4 -1.04733 0.00000 0.00001 0.00010 0.00011 -1.04722 D5 1.04716 0.00000 0.00001 -0.00005 -0.00004 1.04713 D6 3.14140 0.00000 0.00003 0.00007 0.00009 3.14149 D7 1.04715 0.00000 -0.00001 0.00004 0.00002 1.04717 D8 -3.14154 -0.00001 -0.00001 -0.00011 -0.00013 3.14152 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04730 Item Value Threshold Converged? Maximum Force 0.030238 0.000450 NO RMS Force 0.011404 0.000300 NO Maximum Displacement 0.098805 0.001800 NO RMS Displacement 0.043301 0.001200 NO Predicted change in Energy=-7.275157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.117073 1.597525 -0.000040 2 1 0 -1.117262 -0.145508 -1.006376 3 1 0 -1.117053 -0.145579 1.006298 4 1 0 1.211486 -0.515872 0.000045 5 1 0 1.211316 0.911236 -0.823951 6 1 0 1.211248 0.911347 0.823974 7 5 0 -0.778511 0.435479 -0.000034 8 7 0 0.850920 0.435544 0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.012680 0.000000 3 H 2.012741 2.012674 0.000000 4 H 3.144620 2.563810 2.563544 0.000000 5 H 2.563439 2.563643 3.144515 1.647909 0.000000 6 H 2.563380 3.144692 2.563459 1.647973 1.647925 7 B 1.210362 1.210381 1.210348 2.205710 2.205583 8 N 2.285431 2.285653 2.285432 1.017447 1.017403 6 7 8 6 H 0.000000 7 B 2.205580 0.000000 8 N 1.017405 1.629431 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 -1.247388 1.158016 0.096840 2 1 0 -1.247703 -0.495120 -1.051211 3 1 0 -1.247387 -0.662867 0.954460 4 1 0 1.081083 -0.948128 -0.079276 5 1 0 1.080929 0.542666 -0.781514 6 1 0 1.080949 0.405488 0.860692 7 5 0 -0.908875 -0.000004 0.000016 8 7 0 0.720556 -0.000005 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 74.1068753 18.0447208 18.0446340 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8037850418 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7654856973 A.U. after 12 cycles Convg = 0.7129D-08 -V/T = 2.0100 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 0.000464108 0.001393204 0.000011133 2 1 0.000468277 -0.000697332 -0.001204051 3 1 0.000451013 -0.000700983 0.001222219 4 1 0.001561642 -0.010116058 0.000003362 5 1 0.001596735 0.005078112 -0.008797910 6 1 0.001582873 0.005074001 0.008782928 7 5 -0.014559852 0.000014664 -0.000020054 8 7 0.008435204 -0.000045607 0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.014559852 RMS 0.005023069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013176454 RMS 0.004269473 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.44D-03 DEPred=-7.28D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.4853D-01 7.7576D-01 Trust test= 1.02D+00 RLast= 2.59D-01 DXMaxT set to 7.76D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05922 0.05923 0.06717 0.06718 Eigenvalues --- 0.13469 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16309 0.25267 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32756 0.43546 RFO step: Lambda=-1.56386341D-03 EMin= 8.94965562D-03 Quartic linear search produced a step of -0.01415. Iteration 1 RMS(Cart)= 0.01365379 RMS(Int)= 0.00013038 Iteration 2 RMS(Cart)= 0.00017071 RMS(Int)= 0.00003969 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28725 0.00121 -0.00092 0.01354 0.01262 2.29987 R2 2.28729 0.00121 -0.00092 0.01354 0.01262 2.29991 R3 2.28723 0.00123 -0.00092 0.01361 0.01268 2.29991 R4 1.92270 0.01001 0.00120 0.01959 0.02080 1.94349 R5 1.92261 0.01007 0.00121 0.01975 0.02096 1.94357 R6 1.92262 0.01005 0.00121 0.01970 0.02090 1.94352 R7 3.07918 0.01318 -0.00170 0.05374 0.05204 3.13122 A1 1.96335 0.00095 -0.00071 0.01032 0.00956 1.97291 A2 1.96349 0.00094 -0.00071 0.01019 0.00943 1.97292 A3 1.85426 -0.00108 0.00076 -0.01171 -0.01100 1.84326 A4 1.96336 0.00094 -0.00071 0.01023 0.00946 1.97283 A5 1.85451 -0.00110 0.00075 -0.01182 -0.01111 1.84339 A6 1.85427 -0.00108 0.00076 -0.01173 -0.01102 1.84325 A7 1.88777 0.00203 -0.00026 0.01248 0.01216 1.89993 A8 1.88787 0.00203 -0.00026 0.01248 0.01216 1.90003 A9 1.93301 -0.00195 0.00024 -0.01200 -0.01182 1.92119 A10 1.88785 0.00202 -0.00026 0.01244 0.01211 1.89996 A11 1.93288 -0.00193 0.00024 -0.01183 -0.01166 1.92122 A12 1.93287 -0.00194 0.00024 -0.01192 -0.01175 1.92112 D1 3.14158 -0.00001 0.00000 -0.00017 -0.00017 3.14142 D2 -1.04725 0.00000 0.00000 -0.00014 -0.00014 -1.04739 D3 1.04711 0.00000 0.00000 -0.00012 -0.00013 1.04698 D4 -1.04722 0.00000 0.00000 -0.00009 -0.00009 -1.04732 D5 1.04713 0.00000 0.00000 -0.00007 -0.00007 1.04706 D6 3.14149 0.00000 0.00000 -0.00005 -0.00005 3.14143 D7 1.04717 0.00000 0.00000 -0.00014 -0.00014 1.04703 D8 3.14152 0.00000 0.00000 -0.00011 -0.00011 3.14141 D9 -1.04730 0.00000 0.00000 -0.00010 -0.00010 -1.04740 Item Value Threshold Converged? Maximum Force 0.013176 0.000450 NO RMS Force 0.004269 0.000300 NO Maximum Displacement 0.028608 0.001800 NO RMS Displacement 0.013597 0.001200 NO Predicted change in Energy=-7.872541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.121201 1.607625 0.000056 2 1 0 -1.121280 -0.150550 -1.015145 3 1 0 -1.121161 -0.150677 1.015041 4 1 0 1.216387 -0.530400 0.000103 5 1 0 1.216400 0.918464 -0.836612 6 1 0 1.216256 0.918671 0.836531 7 5 0 -0.793650 0.435492 -0.000035 8 7 0 0.863320 0.435549 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030225 0.000000 3 H 2.030227 2.030186 0.000000 4 H 3.167881 2.576762 2.576513 0.000000 5 H 2.576691 2.576706 3.167945 1.673111 0.000000 6 H 2.576441 3.167966 2.576604 1.673146 1.673143 7 B 1.217039 1.217060 1.217060 2.230067 2.230118 8 N 2.304796 2.304926 2.304804 1.028452 1.028495 6 7 8 6 H 0.000000 7 B 2.230028 0.000000 8 N 1.028467 1.656970 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 -1.252275 1.104286 -0.393087 2 1 0 -1.252464 -0.892556 -0.759737 3 1 0 -1.252301 -0.211700 1.152876 4 1 0 1.085206 -0.909986 0.324098 5 1 0 1.085274 0.174285 -0.950130 6 1 0 1.085164 0.735695 0.626013 7 5 0 -0.924783 0.000011 -0.000010 8 7 0 0.732187 -0.000011 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4526926 17.6049508 17.6048904 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3498843959 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7664101998 A.U. after 12 cycles Convg = 0.7374D-08 -V/T = 2.0112 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 0.000862528 -0.001768569 0.000008470 2 1 0.000886171 0.000887807 0.001537630 3 1 0.000889407 0.000885796 -0.001532100 4 1 -0.000462239 -0.000217760 0.000001625 5 1 -0.000476792 0.000102616 -0.000171354 6 1 -0.000467014 0.000101199 0.000183975 7 5 -0.008542450 0.000001244 -0.000004236 8 7 0.007310389 0.000007667 -0.000024010 ------------------------------------------------------------------- Cartesian Forces: Max 0.008542450 RMS 0.002406061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005904343 RMS 0.001321650 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.25D-04 DEPred=-7.87D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 7.74D-02 DXNew= 1.3047D+00 2.3216D-01 Trust test= 1.17D+00 RLast= 7.74D-02 DXMaxT set to 7.76D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.06041 0.06042 0.06826 0.06827 Eigenvalues --- 0.10730 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16264 0.22131 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37026 0.44227 RFO step: Lambda=-1.99686332D-04 EMin= 8.94965766D-03 Quartic linear search produced a step of 0.24849. Iteration 1 RMS(Cart)= 0.00563330 RMS(Int)= 0.00004473 Iteration 2 RMS(Cart)= 0.00003523 RMS(Int)= 0.00003318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29987 -0.00193 0.00314 -0.00508 -0.00195 2.29793 R2 2.29991 -0.00195 0.00314 -0.00514 -0.00200 2.29791 R3 2.29991 -0.00195 0.00315 -0.00514 -0.00198 2.29793 R4 1.94349 0.00005 0.00517 -0.00574 -0.00057 1.94292 R5 1.94357 0.00002 0.00521 -0.00587 -0.00066 1.94292 R6 1.94352 0.00004 0.00519 -0.00580 -0.00060 1.94292 R7 3.13122 0.00590 0.01293 0.02458 0.03751 3.16873 A1 1.97291 0.00042 0.00237 0.00429 0.00660 1.97951 A2 1.97292 0.00041 0.00234 0.00424 0.00651 1.97943 A3 1.84326 -0.00047 -0.00273 -0.00484 -0.00763 1.83563 A4 1.97283 0.00043 0.00235 0.00431 0.00660 1.97943 A5 1.84339 -0.00051 -0.00276 -0.00516 -0.00798 1.83542 A6 1.84325 -0.00051 -0.00274 -0.00520 -0.00799 1.83526 A7 1.89993 0.00050 0.00302 0.00319 0.00618 1.90611 A8 1.90003 0.00049 0.00302 0.00309 0.00608 1.90610 A9 1.92119 -0.00049 -0.00294 -0.00309 -0.00606 1.91513 A10 1.89996 0.00050 0.00301 0.00318 0.00616 1.90612 A11 1.92122 -0.00049 -0.00290 -0.00307 -0.00601 1.91521 A12 1.92112 -0.00049 -0.00292 -0.00311 -0.00606 1.91506 D1 3.14142 0.00000 -0.00004 -0.00010 -0.00014 3.14128 D2 -1.04739 0.00000 -0.00003 -0.00004 -0.00008 -1.04747 D3 1.04698 0.00000 -0.00003 -0.00001 -0.00004 1.04694 D4 -1.04732 0.00000 -0.00002 -0.00002 -0.00005 -1.04736 D5 1.04706 0.00000 -0.00002 0.00003 0.00001 1.04707 D6 3.14143 0.00000 -0.00001 0.00007 0.00005 3.14148 D7 1.04703 0.00000 -0.00003 -0.00009 -0.00013 1.04691 D8 3.14141 0.00000 -0.00003 -0.00004 -0.00007 3.14134 D9 -1.04740 0.00000 -0.00002 -0.00001 -0.00003 -1.04743 Item Value Threshold Converged? Maximum Force 0.005904 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.021270 0.001800 NO RMS Displacement 0.005619 0.001200 NO Predicted change in Energy=-1.321180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.123182 1.609180 0.000104 2 1 0 -1.122930 -0.151281 -1.016487 3 1 0 -1.122785 -0.151421 1.016355 4 1 0 1.218971 -0.532261 0.000153 5 1 0 1.219084 0.919309 -0.838191 6 1 0 1.218906 0.919545 0.838085 7 5 0 -0.804906 0.435561 -0.000053 8 7 0 0.871913 0.435541 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.032900 0.000000 3 H 2.032851 2.032842 0.000000 4 H 3.173554 2.581318 2.580994 0.000000 5 H 2.581641 2.581275 3.173351 1.676268 0.000000 6 H 2.581314 3.173374 2.581137 1.676267 1.676276 7 B 1.216010 1.216002 1.216011 2.243381 2.243440 8 N 2.314698 2.314510 2.314383 1.028148 1.028147 6 7 8 6 H 0.000000 7 B 2.243330 0.000000 8 N 1.028148 1.676819 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 -1.254704 1.023273 -0.574702 2 1 0 -1.254429 -1.009485 -0.598739 3 1 0 -1.254251 -0.013930 1.173638 4 1 0 1.087498 -0.843663 0.474147 5 1 0 1.087563 0.011253 -0.967724 6 1 0 1.087413 0.832491 0.493600 7 5 0 -0.936402 -0.000005 -0.000015 8 7 0 0.740417 0.000012 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2306050 17.3337648 17.3336858 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1793932320 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7665846114 A.U. after 11 cycles Convg = 0.3160D-08 -V/T = 2.0114 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 0.000544872 -0.001619327 -0.000008129 2 1 0.000526271 0.000812300 0.001394801 3 1 0.000520468 0.000808934 -0.001402248 4 1 -0.000190403 0.000143063 0.000001386 5 1 -0.000196493 -0.000070054 0.000125086 6 1 -0.000179648 -0.000071272 -0.000123464 7 5 -0.003172705 -0.000022468 0.000024668 8 7 0.002147638 0.000018824 -0.000012099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172705 RMS 0.000990402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001705013 RMS 0.000639690 Search for a local minimum. Step number 5 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 3 4 5 DE= -1.74D-04 DEPred=-1.32D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 4.42D-02 DXNew= 1.3047D+00 1.3273D-01 Trust test= 1.32D+00 RLast= 4.42D-02 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.06103 0.06104 0.06902 0.06904 Eigenvalues --- 0.09002 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16239 0.20580 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32834 0.45976 RFO step: Lambda=-2.28117476D-05 EMin= 8.94965336D-03 Quartic linear search produced a step of 0.42450. Iteration 1 RMS(Cart)= 0.00255882 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29793 -0.00171 -0.00083 -0.00471 -0.00554 2.29239 R2 2.29791 -0.00169 -0.00085 -0.00465 -0.00550 2.29241 R3 2.29793 -0.00170 -0.00084 -0.00467 -0.00551 2.29241 R4 1.94292 -0.00020 -0.00024 -0.00017 -0.00041 1.94251 R5 1.94292 -0.00020 -0.00028 -0.00015 -0.00043 1.94249 R6 1.94292 -0.00019 -0.00026 -0.00013 -0.00039 1.94253 R7 3.16873 0.00158 0.01592 -0.00042 0.01551 3.18423 A1 1.97951 0.00010 0.00280 -0.00046 0.00232 1.98183 A2 1.97943 0.00010 0.00276 -0.00027 0.00247 1.98190 A3 1.83563 -0.00015 -0.00324 0.00007 -0.00319 1.83244 A4 1.97943 0.00010 0.00280 -0.00033 0.00245 1.98187 A5 1.83542 -0.00012 -0.00339 0.00046 -0.00295 1.83247 A6 1.83526 -0.00009 -0.00339 0.00074 -0.00267 1.83259 A7 1.90611 0.00013 0.00262 -0.00027 0.00234 1.90845 A8 1.90610 0.00012 0.00258 -0.00030 0.00226 1.90837 A9 1.91513 -0.00013 -0.00257 0.00026 -0.00233 1.91280 A10 1.90612 0.00012 0.00261 -0.00031 0.00230 1.90842 A11 1.91521 -0.00013 -0.00255 0.00022 -0.00234 1.91287 A12 1.91506 -0.00011 -0.00257 0.00040 -0.00218 1.91288 D1 3.14128 0.00001 -0.00006 0.00016 0.00010 3.14138 D2 -1.04747 0.00001 -0.00003 0.00012 0.00009 -1.04738 D3 1.04694 0.00001 -0.00002 0.00012 0.00011 1.04705 D4 -1.04736 -0.00001 -0.00002 -0.00011 -0.00013 -1.04750 D5 1.04707 -0.00001 0.00001 -0.00015 -0.00015 1.04693 D6 3.14148 -0.00001 0.00002 -0.00015 -0.00013 3.14136 D7 1.04691 0.00000 -0.00005 0.00008 0.00003 1.04693 D8 3.14134 0.00000 -0.00003 0.00004 0.00001 3.14136 D9 -1.04743 0.00000 -0.00001 0.00005 0.00003 -1.04740 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.009113 0.001800 NO RMS Displacement 0.002560 0.001200 NO Predicted change in Energy=-2.775040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.123586 1.607247 0.000064 2 1 0 -1.123532 -0.150321 -1.014861 3 1 0 -1.123637 -0.150519 1.014740 4 1 0 1.220098 -0.532805 0.000151 5 1 0 1.220059 0.919652 -0.838719 6 1 0 1.220101 0.919876 0.838570 7 5 0 -0.809728 0.435471 0.000013 8 7 0 0.875296 0.435572 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029561 0.000000 3 H 2.029608 2.029601 0.000000 4 H 3.173748 2.582468 2.582368 0.000000 5 H 2.582444 2.582303 3.173876 1.677300 0.000000 6 H 2.582332 3.173821 2.582613 1.677269 1.677290 7 B 1.213081 1.213092 1.213093 2.248945 2.248987 8 N 2.316970 2.317001 2.317102 1.027931 1.027921 6 7 8 6 H 0.000000 7 B 2.249007 0.000000 8 N 1.027942 1.685024 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 -1.255061 0.687367 0.949023 2 1 0 -1.255111 0.478270 -1.069738 3 1 0 -1.255237 -1.165531 0.120724 4 1 0 1.088483 -0.568228 -0.784169 5 1 0 1.088547 0.963189 -0.099993 6 1 0 1.088572 -0.395043 0.884135 7 5 0 -0.941280 -0.000004 0.000009 8 7 0 0.743744 -0.000001 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3337006 17.2292912 17.2291845 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1296961494 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) 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=1053846. SCF Done: E(RB3LYP) = -82.7666156274 A.U. after 10 cycles Convg = 0.2000D-08 -V/T = 2.0113 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 0.000132721 -0.000490758 0.000004177 2 1 0.000139055 0.000251800 0.000435076 3 1 0.000157340 0.000256167 -0.000435149 4 1 -0.000061437 0.000207005 -0.000012013 5 1 -0.000070236 -0.000103424 0.000176776 6 1 -0.000077679 -0.000113130 -0.000191783 7 5 -0.000385277 -0.000013888 -0.000009175 8 7 0.000165512 0.000006229 0.000032090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490758 RMS 0.000217627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000529732 RMS 0.000185407 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -3.10D-05 DEPred=-2.78D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.02D-02 DXNew= 1.3047D+00 6.0548D-02 Trust test= 1.12D+00 RLast= 2.02D-02 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.06126 0.06127 0.06931 0.06933 Eigenvalues --- 0.08715 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16271 0.19896 0.26913 0.31853 0.31855 Eigenvalues --- 0.31857 0.31862 0.45729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.79947389D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17219 -0.17219 Iteration 1 RMS(Cart)= 0.00065684 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29239 -0.00051 -0.00095 -0.00104 -0.00200 2.29039 R2 2.29241 -0.00052 -0.00095 -0.00110 -0.00204 2.29037 R3 2.29241 -0.00053 -0.00095 -0.00112 -0.00207 2.29034 R4 1.94251 -0.00021 -0.00007 -0.00031 -0.00039 1.94212 R5 1.94249 -0.00022 -0.00007 -0.00032 -0.00040 1.94209 R6 1.94253 -0.00024 -0.00007 -0.00039 -0.00046 1.94207 R7 3.18423 -0.00004 0.00267 -0.00204 0.00063 3.18487 A1 1.98183 0.00001 0.00040 -0.00031 0.00009 1.98192 A2 1.98190 0.00001 0.00043 -0.00037 0.00006 1.98196 A3 1.83244 0.00000 -0.00055 0.00050 -0.00005 1.83240 A4 1.98187 0.00002 0.00042 -0.00028 0.00014 1.98201 A5 1.83247 0.00000 -0.00051 0.00047 -0.00004 1.83243 A6 1.83259 -0.00003 -0.00046 0.00019 -0.00027 1.83232 A7 1.90845 -0.00001 0.00040 -0.00042 -0.00002 1.90843 A8 1.90837 0.00000 0.00039 -0.00032 0.00007 1.90844 A9 1.91280 0.00001 -0.00040 0.00041 0.00001 1.91281 A10 1.90842 0.00000 0.00040 -0.00032 0.00007 1.90849 A11 1.91287 0.00000 -0.00040 0.00034 -0.00007 1.91280 A12 1.91288 0.00000 -0.00038 0.00031 -0.00006 1.91281 D1 3.14138 0.00000 0.00002 0.00016 0.00017 3.14155 D2 -1.04738 0.00000 0.00001 0.00010 0.00011 -1.04727 D3 1.04705 0.00000 0.00002 0.00010 0.00012 1.04717 D4 -1.04750 0.00000 -0.00002 0.00026 0.00024 -1.04726 D5 1.04693 0.00000 -0.00002 0.00020 0.00018 1.04711 D6 3.14136 0.00000 -0.00002 0.00021 0.00019 3.14154 D7 1.04693 0.00001 0.00000 0.00025 0.00025 1.04719 D8 3.14136 0.00000 0.00000 0.00019 0.00020 3.14155 D9 -1.04740 0.00000 0.00001 0.00020 0.00020 -1.04720 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.001868 0.001800 NO RMS Displacement 0.000657 0.001200 YES Predicted change in Energy=-1.720718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.123520 1.606258 -0.000020 2 1 0 -1.123459 -0.149880 -1.013966 3 1 0 -1.123368 -0.149905 1.013904 4 1 0 1.220073 -0.532632 0.000049 5 1 0 1.220019 0.919618 -0.838485 6 1 0 1.219985 0.919673 0.838478 7 5 0 -0.810009 0.435483 -0.000029 8 7 0 0.875349 0.435557 0.000013 --------------------------------------------------------------------- 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 2.581879 0.000000 5 H 2.581990 2.581958 3.172804 1.676952 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 0.169925 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 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4190928 17.2284993 17.2284269 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1378894298 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) 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=1053846. SCF Done: E(RB3LYP) = -82.7666167221 A.U. after 8 cycles Convg = 0.7402D-08 -V/T = 2.0113 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 0.000032495 -0.000051273 0.000000562 2 1 0.000021987 0.000022958 0.000040905 3 1 0.000005595 0.000023437 -0.000038598 4 1 -0.000023375 0.000056864 -0.000000092 5 1 -0.000020849 -0.000024003 0.000052285 6 1 -0.000016868 -0.000019880 -0.000033956 7 5 0.000021749 0.000004944 0.000008200 8 7 -0.000020734 -0.000013048 -0.000029304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056864 RMS 0.000028737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081826 RMS 0.000030295 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -1.09D-06 DEPred=-1.72D-06 R= 6.36D-01 SS= 1.41D+00 RLast= 3.72D-03 DXNew= 1.3047D+00 1.1155D-02 Trust test= 6.36D-01 RLast= 3.72D-03 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00894 0.06126 0.06128 0.06932 0.06936 Eigenvalues --- 0.08563 0.15977 0.16000 0.16001 0.16020 Eigenvalues --- 0.16269 0.20965 0.23679 0.31854 0.31855 Eigenvalues --- 0.31860 0.31915 0.43552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.05456369D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20887 -0.24746 0.03859 Iteration 1 RMS(Cart)= 0.00020353 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29039 -0.00006 -0.00020 -0.00004 -0.00024 2.29015 R2 2.29037 -0.00005 -0.00021 0.00000 -0.00021 2.29016 R3 2.29034 -0.00004 -0.00022 0.00003 -0.00019 2.29015 R4 1.94212 -0.00006 -0.00006 -0.00009 -0.00015 1.94197 R5 1.94209 -0.00006 -0.00007 -0.00008 -0.00014 1.94195 R6 1.94207 -0.00004 -0.00008 0.00001 -0.00007 1.94200 R7 3.18487 -0.00008 -0.00047 -0.00007 -0.00054 3.18433 A1 1.98192 0.00001 -0.00007 0.00009 0.00002 1.98194 A2 1.98196 0.00001 -0.00008 0.00008 -0.00001 1.98195 A3 1.83240 -0.00003 0.00011 -0.00026 -0.00014 1.83225 A4 1.98201 0.00000 -0.00007 0.00004 -0.00002 1.98199 A5 1.83243 -0.00002 0.00011 -0.00016 -0.00005 1.83238 A6 1.83232 0.00002 0.00005 0.00016 0.00021 1.83252 A7 1.90843 0.00000 -0.00009 0.00010 0.00001 1.90844 A8 1.90844 0.00000 -0.00007 0.00006 -0.00002 1.90842 A9 1.91281 0.00000 0.00009 -0.00003 0.00006 1.91287 A10 1.90849 0.00000 -0.00007 0.00001 -0.00007 1.90842 A11 1.91280 0.00000 0.00008 -0.00005 0.00003 1.91283 A12 1.91281 -0.00001 0.00007 -0.00009 -0.00002 1.91279 D1 3.14155 0.00000 0.00003 0.00008 0.00012 -3.14152 D2 -1.04727 0.00000 0.00002 0.00016 0.00018 -1.04709 D3 1.04717 0.00000 0.00002 0.00009 0.00011 1.04728 D4 -1.04726 0.00000 0.00005 -0.00001 0.00005 -1.04721 D5 1.04711 0.00000 0.00004 0.00007 0.00011 1.04722 D6 3.14154 0.00000 0.00004 0.00000 0.00004 3.14158 D7 1.04719 0.00000 0.00005 0.00004 0.00009 1.04728 D8 3.14155 0.00000 0.00004 0.00012 0.00016 -3.14147 D9 -1.04720 0.00000 0.00004 0.00004 0.00009 -1.04711 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-5.215015D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.212 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.212 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.212 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0277 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0277 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0277 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6854 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.5557 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.5578 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.9885 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.561 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.9907 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.9839 -DE/DX = 0.0 ! ! A7 A(4,8,5) 109.3452 -DE/DX = 0.0 ! ! A8 A(4,8,6) 109.3456 -DE/DX = 0.0 ! ! A9 A(4,8,7) 109.5958 -DE/DX = 0.0 ! ! A10 A(5,8,6) 109.3484 -DE/DX = 0.0 ! ! A11 A(5,8,7) 109.5954 -DE/DX = 0.0 ! ! A12 A(6,8,7) 109.5961 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0025 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0042 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9983 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0035 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9948 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9972 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9994 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0023 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.123520 1.606258 -0.000020 2 1 0 -1.123459 -0.149880 -1.013966 3 1 0 -1.123368 -0.149905 1.013904 4 1 0 1.220073 -0.532632 0.000049 5 1 0 1.220019 0.919618 -0.838485 6 1 0 1.219985 0.919673 0.838478 7 5 0 -0.810009 0.435483 -0.000029 8 7 0 0.875349 0.435557 0.000013 --------------------------------------------------------------------- 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 2.581879 0.000000 5 H 2.581990 2.581958 3.172804 1.676952 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 0.169925 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 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4190928 17.2284993 17.2284269 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33644 -6.62757 -0.94737 -0.55194 -0.55193 Alpha occ. eigenvalues -- -0.49989 -0.34466 -0.26567 -0.26566 Alpha virt. eigenvalues -- 0.04579 0.12402 0.12403 0.18612 0.23804 Alpha virt. eigenvalues -- 0.23805 0.31678 0.48410 0.48411 0.52796 Alpha virt. eigenvalues -- 0.83462 0.91389 0.91391 0.94499 1.12215 Alpha virt. eigenvalues -- 1.12216 1.21398 1.24842 1.24844 1.28686 Alpha virt. eigenvalues -- 2.40463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.674860 -0.021573 -0.021571 0.002242 -0.001828 -0.001829 2 H -0.021573 0.674842 -0.021566 -0.001828 -0.001828 0.002242 3 H -0.021571 -0.021566 0.674865 -0.001829 0.002243 -0.001828 4 H 0.002242 -0.001828 -0.001829 0.418543 -0.022624 -0.022623 5 H -0.001828 -0.001828 0.002243 -0.022624 0.418539 -0.022621 6 H -0.001829 0.002242 -0.001828 -0.022623 -0.022621 0.418527 7 B 0.417569 0.417573 0.417570 -0.025014 -0.025014 -0.025014 8 N -0.022105 -0.022103 -0.022110 0.310237 0.310236 0.310241 7 8 1 H 0.417569 -0.022105 2 H 0.417573 -0.022103 3 H 0.417570 -0.022110 4 H -0.025014 0.310237 5 H -0.025014 0.310236 6 H -0.025014 0.310241 7 B 3.903358 0.162088 8 N 0.162088 6.681802 Mulliken atomic charges: 1 1 H -0.025766 2 H -0.025758 3 H -0.025773 4 H 0.342895 5 H 0.342898 6 H 0.342905 7 B -0.243115 8 N -0.708286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.320412 8 N 0.320412 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.4873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8433 Y= 0.0001 Z= 0.0000 Tot= 5.8433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3158 YY= -15.7398 ZZ= -15.7400 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3839 YY= 0.1920 ZZ= 0.1919 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7821 YYY= 0.6415 ZZZ= -1.3722 XYY= 8.4966 XXY= 0.0000 XXZ= -0.0002 XZZ= 8.4966 YZZ= -0.6410 YYZ= 1.3722 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.7353 YYYY= -34.4004 ZZZZ= -34.4003 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.3978 YYYZ= -0.0001 ZZZX= -0.8515 ZZZY= 0.0000 XXYY= -23.8379 XXZZ= -23.8380 YYZZ= -11.4668 XXYZ= -0.0001 YYXZ= 0.8515 ZZXY= -0.3980 N-N= 4.013788942984D+01 E-N=-2.712112959421D+02 KE= 8.184163747760D+01 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\3-21G\B1H6N1\SCAN-USER-1\24-Feb-2013\ 0\\# opt b3lyp/3-21g geom=connectivity\\Faber 3-21G NH3BH3 Optimisatio n\\0,1\H,-1.1235198878,1.6062579866,-0.0000201156\H,-1.123458724,-0.14 98798362,-1.013966231\H,-1.1233676223,-0.1499052458,1.0139043371\H,1.2 200733902,-0.5326316414,0.0000491063\H,1.2200187856,0.9196180556,-0.83 84853047\H,1.2199848628,0.9196733903,0.8384784399\B,-0.8100087082,0.43 5483107,-0.0000289621\N,0.8753493038,0.435556624,0.0000127301\\Version =EM64L-G09RevC.01\State=1-A\HF=-82.7666167\RMSD=7.402e-09\RMSF=2.874e- 05\Dipole=2.298941,0.0000584,0.0000221\Quadrupole=-0.285431,0.142656,0 .142775,-0.0000354,0.0000411,0.0000169\PG=C01 [X(B1H6N1)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 24 19:08:30 2013.