Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Feb-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day4\wd812_nh3bh3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.51798 -1.56382 -0.39581 H 1.5175 0.0034 -1.30085 H 1.51752 0.00348 0.50905 H -0.77418 -1.02359 -1.26949 H -0.77418 -1.0235 0.47781 H -0.77418 0.48966 -0.39592 B -0.41752 -0.51915 -0.39587 N 1.12248 -0.51915 -0.39587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.117 estimate D2E/DX2 ! ! R2 R(2,8) 1.1172 estimate D2E/DX2 ! ! R3 R(3,8) 1.1172 estimate D2E/DX2 ! ! R4 R(4,7) 1.07 estimate D2E/DX2 ! ! R5 R(5,7) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(4,7,5) 109.4713 estimate D2E/DX2 ! ! A2 A(4,7,6) 109.4712 estimate D2E/DX2 ! ! A3 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(5,7,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.1971 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1957 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.1987 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(4,7,8,1) -60.0004 estimate D2E/DX2 ! ! D2 D(4,7,8,2) 60.0054 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 179.9949 estimate D2E/DX2 ! ! D4 D(5,7,8,1) 59.9996 estimate D2E/DX2 ! ! D5 D(5,7,8,2) -179.9946 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -60.0051 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 179.9996 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -59.9946 estimate D2E/DX2 ! ! D9 D(6,7,8,3) 59.9949 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 1.517982 -1.563825 -0.395809 2 1 0 1.517504 0.003396 -1.300847 3 1 0 1.517522 0.003478 0.509052 4 1 0 -0.774184 -1.023593 -1.269495 5 1 0 -0.774184 -1.023504 0.477808 6 1 0 -0.774185 0.489660 -0.395920 7 5 0 -0.417518 -0.519146 -0.395869 8 7 0 1.122482 -0.519146 -0.395869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809772 0.000000 3 H 1.809755 1.809899 0.000000 4 H 2.511813 2.511479 3.077340 0.000000 5 H 2.511808 3.077332 2.511491 1.747303 0.000000 6 H 3.077471 2.511411 2.511427 1.747303 1.747303 7 B 2.199435 2.199169 2.199181 1.070000 1.070000 8 N 1.117038 1.117174 1.117173 2.148263 2.148263 6 7 8 6 H 0.000000 7 B 1.070000 0.000000 8 N 2.148263 1.540000 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 -1.073521 -0.057963 1.043100 2 1 0 -1.073046 0.932550 -0.471549 3 1 0 -1.073067 -0.874562 -0.571947 4 1 0 1.218645 0.844320 0.552117 5 1 0 1.218642 -0.900292 0.455182 6 1 0 1.218640 0.055963 -1.007228 7 5 0 0.861976 -0.000003 0.000025 8 7 0 -0.678024 0.000000 0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 79.2379128 19.6091263 19.6088734 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7406188232 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 4.97D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1692380074 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0076 ********************************************************************** 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 -- -14.43373 -6.61270 -0.91628 -0.52130 -0.52129 Alpha occ. eigenvalues -- -0.51538 -0.36410 -0.26145 -0.26144 Alpha virt. eigenvalues -- 0.00141 0.07104 0.07107 0.22630 0.25729 Alpha virt. eigenvalues -- 0.25730 0.31017 0.44309 0.44309 0.49873 Alpha virt. eigenvalues -- 0.66294 0.69324 0.69324 0.73487 0.76016 Alpha virt. eigenvalues -- 0.76019 0.86118 1.00225 1.00226 1.18065 Alpha virt. eigenvalues -- 1.20117 1.20125 1.44234 1.58728 1.58740 Alpha virt. eigenvalues -- 1.78575 1.95951 1.98279 1.98290 2.03125 Alpha virt. eigenvalues -- 2.03127 2.13949 2.25669 2.25670 2.33628 Alpha virt. eigenvalues -- 2.48147 2.48155 2.58151 2.70893 2.74932 Alpha virt. eigenvalues -- 2.74942 2.94522 2.95363 2.95370 3.27502 Alpha virt. eigenvalues -- 3.27517 3.35681 3.57745 3.57745 3.65860 Alpha virt. eigenvalues -- 4.06904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.453318 -0.021003 -0.021004 -0.002709 -0.002709 0.005089 2 H -0.021003 0.453349 -0.020993 -0.002710 0.005090 -0.002712 3 H -0.021004 -0.020993 0.453351 0.005090 -0.002710 -0.002713 4 H -0.002709 -0.002710 0.005090 0.737323 -0.017274 -0.017286 5 H -0.002709 0.005090 -0.002710 -0.017274 0.737323 -0.017286 6 H 0.005089 -0.002712 -0.002713 -0.017286 -0.017286 0.737337 7 B -0.030351 -0.030379 -0.030378 0.426788 0.426788 0.426788 8 N 0.320609 0.320598 0.320598 -0.028620 -0.028620 -0.028613 7 8 1 H -0.030351 0.320609 2 H -0.030379 0.320598 3 H -0.030378 0.320598 4 H 0.426788 -0.028620 5 H 0.426788 -0.028620 6 H 0.426788 -0.028613 7 B 3.618471 0.235170 8 N 0.235170 6.440451 Mulliken charges: 1 1 H 0.298760 2 H 0.298760 3 H 0.298758 4 H -0.100602 5 H -0.100603 6 H -0.100604 7 B -0.042897 8 N -0.551573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.344705 8 N 0.344705 Electronic spatial extent (au): = 109.3614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5234 Y= 0.0000 Z= -0.0005 Tot= 5.5234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9377 YY= -14.7313 ZZ= -14.7318 XY= 0.0001 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8041 YY= 0.4023 ZZ= 0.4018 XY= 0.0001 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.9447 YYY= 0.3117 ZZZ= 1.8520 XYY= -7.2496 XXY= -0.0001 XXZ= 0.0012 XZZ= -7.2498 YZZ= -0.3115 YYZ= -1.8540 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.7203 YYYY= -29.8904 ZZZZ= -29.8906 XXXY= 0.0003 XXXZ= -0.0036 YYYX= -0.2088 YYYZ= -0.0001 ZZZX= -1.2429 ZZZY= 0.0001 XXYY= -20.3897 XXZZ= -20.3878 YYZZ= -9.9629 XXYZ= -0.0001 YYXZ= 1.2426 ZZXY= 0.2089 N-N= 4.174061882322D+01 E-N=-2.758211261232D+02 KE= 8.253950299096D+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 -0.015933494 0.058486889 -0.000005085 2 1 -0.015901309 -0.029278193 0.050713351 3 1 -0.015903510 -0.029280654 -0.050709614 4 1 -0.022663787 -0.042582407 -0.073747181 5 1 -0.022663949 -0.042574891 0.073751437 6 1 -0.022656755 0.085159209 -0.000004367 7 5 0.033643446 -0.000024749 0.000000762 8 7 0.082079359 0.000094795 0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.085159209 RMS 0.041934314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087842423 RMS 0.035748864 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 --- 0.00369 0.05576 0.05579 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.31852 0.31852 0.31866 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-8.33474248D-02 EMin= 3.69149263D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.05933987 RMS(Int)= 0.00081007 Iteration 2 RMS(Cart)= 0.00116248 RMS(Int)= 0.00011542 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00011542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11090 -0.06034 0.00000 -0.10154 -0.10154 2.00935 R2 2.11115 -0.06040 0.00000 -0.10168 -0.10168 2.00948 R3 2.11115 -0.06040 0.00000 -0.10167 -0.10167 2.00948 R4 2.02201 0.08784 0.00000 0.13042 0.13042 2.15243 R5 2.02201 0.08784 0.00000 0.13042 0.13042 2.15243 R6 2.02201 0.08784 0.00000 0.13042 0.13042 2.15243 R7 2.91018 0.03434 0.00000 0.06304 0.06304 2.97322 A1 1.91063 0.00710 0.00000 0.01973 0.01951 1.93014 A2 1.91063 0.00710 0.00000 0.01973 0.01951 1.93015 A3 1.91063 -0.00709 0.00000 -0.01972 -0.01993 1.89070 A4 1.91063 0.00710 0.00000 0.01973 0.01951 1.93015 A5 1.91063 -0.00709 0.00000 -0.01972 -0.01993 1.89070 A6 1.91063 -0.00711 0.00000 -0.01976 -0.01997 1.89066 A7 1.88840 -0.00614 0.00000 -0.01706 -0.01718 1.87121 A8 1.88837 -0.00613 0.00000 -0.01705 -0.01718 1.87120 A9 1.93271 0.00585 0.00000 0.01625 0.01612 1.94883 A10 1.88842 -0.00615 0.00000 -0.01709 -0.01722 1.87121 A11 1.93220 0.00589 0.00000 0.01638 0.01625 1.94845 A12 1.93222 0.00589 0.00000 0.01638 0.01624 1.94846 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04721 D2 1.04729 0.00000 0.00000 -0.00002 -0.00002 1.04728 D3 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D4 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D5 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D6 -1.04729 0.00000 0.00000 0.00001 0.00001 -1.04727 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04710 0.00000 0.00000 -0.00001 -0.00001 -1.04711 D9 1.04711 0.00000 0.00000 0.00001 0.00001 1.04712 Item Value Threshold Converged? Maximum Force 0.087842 0.000450 NO RMS Force 0.035749 0.000300 NO Maximum Displacement 0.136848 0.001800 NO RMS Displacement 0.059131 0.001200 NO Predicted change in Energy=-4.106329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.533322 -1.507327 -0.395815 2 1 0 1.532935 -0.024851 -1.251863 3 1 0 1.532948 -0.024770 0.460072 4 1 0 -0.790700 -1.059820 -1.332215 5 1 0 -0.790701 -1.059725 0.540533 6 1 0 -0.790704 0.562077 -0.395923 7 5 0 -0.432519 -0.519154 -0.395868 8 7 0 1.140839 -0.519109 -0.395869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.711886 0.000000 3 H 1.711875 1.711935 0.000000 4 H 2.545229 2.544975 3.111746 0.000000 5 H 2.545227 3.111741 2.544985 1.872748 0.000000 6 H 3.111837 2.544881 2.544892 1.872749 1.872749 7 B 2.200232 2.200017 2.200025 1.139016 1.139016 8 N 1.063305 1.063370 1.063370 2.213585 2.213586 6 7 8 6 H 0.000000 7 B 1.139015 0.000000 8 N 2.213555 1.573359 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 -1.086046 -0.083922 0.984685 2 1 0 -1.085708 0.894849 -0.419793 3 1 0 -1.085721 -0.810903 -0.565159 4 1 0 1.237962 0.887083 0.618184 5 1 0 1.237961 -0.978901 0.459157 6 1 0 1.237912 0.091813 -1.077321 7 5 0 0.879763 -0.000002 0.000016 8 7 0 -0.693596 -0.000001 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 77.8924877 18.9324821 18.9323937 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3522351747 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 6.50D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day4\wd812_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.014756 -0.000010 -0.000001 Ang= -1.69 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2105207220 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0091 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 -0.010142396 0.030122061 -0.000002768 2 1 -0.010128588 -0.015085883 0.026128136 3 1 -0.010129914 -0.015086925 -0.026126191 4 1 -0.007148673 -0.018743947 -0.032462614 5 1 -0.007148624 -0.018740597 0.032464276 6 1 -0.007146668 0.037486590 -0.000001989 7 5 -0.000427708 -0.000016267 0.000000625 8 7 0.052272572 0.000064969 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.052272572 RMS 0.020552066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037832264 RMS 0.016900102 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= -4.13D-02 DEPred=-4.11D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05406 0.05409 0.06016 0.06016 Eigenvalues --- 0.15742 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16151 0.27256 0.30491 0.31852 0.31861 Eigenvalues --- 0.37230 0.37230 0.39721 RFO step: Lambda=-2.28289292D-03 EMin= 3.69149263D-03 Quartic linear search produced a step of 0.99672. Iteration 1 RMS(Cart)= 0.06204103 RMS(Int)= 0.00202540 Iteration 2 RMS(Cart)= 0.00243907 RMS(Int)= 0.00081336 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00081333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00935 -0.03174 -0.10121 -0.02353 -0.12474 1.88462 R2 2.00948 -0.03178 -0.10134 -0.02363 -0.12497 1.88451 R3 2.00948 -0.03178 -0.10134 -0.02363 -0.12496 1.88451 R4 2.15243 0.03783 0.12999 -0.01667 0.11333 2.26576 R5 2.15243 0.03783 0.12999 -0.01667 0.11333 2.26575 R6 2.15243 0.03783 0.12999 -0.01666 0.11333 2.26576 R7 2.97322 0.02187 0.06283 0.04194 0.10477 3.07799 A1 1.93014 0.00538 0.01945 0.02804 0.04558 1.97573 A2 1.93015 0.00538 0.01945 0.02802 0.04557 1.97572 A3 1.89070 -0.00562 -0.01986 -0.02930 -0.05075 1.83995 A4 1.93015 0.00538 0.01945 0.02803 0.04557 1.97572 A5 1.89070 -0.00562 -0.01986 -0.02930 -0.05076 1.83995 A6 1.89066 -0.00563 -0.01990 -0.02929 -0.05079 1.83988 A7 1.87121 -0.00170 -0.01713 0.01322 -0.00403 1.86718 A8 1.87120 -0.00170 -0.01712 0.01323 -0.00401 1.86718 A9 1.94883 0.00157 0.01607 -0.01238 0.00355 1.95237 A10 1.87121 -0.00171 -0.01716 0.01324 -0.00404 1.86717 A11 1.94845 0.00160 0.01620 -0.01224 0.00382 1.95227 A12 1.94846 0.00159 0.01619 -0.01224 0.00381 1.95228 D1 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D2 1.04728 0.00000 -0.00002 -0.00005 -0.00006 1.04721 D3 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D4 1.04720 0.00000 0.00001 0.00000 0.00001 1.04721 D5 -3.14150 0.00000 0.00000 -0.00004 -0.00005 -3.14155 D6 -1.04727 0.00000 0.00001 0.00004 0.00006 -1.04722 D7 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D8 -1.04711 0.00000 -0.00001 -0.00005 -0.00006 -1.04717 D9 1.04712 0.00000 0.00001 0.00004 0.00005 1.04717 Item Value Threshold Converged? Maximum Force 0.037832 0.000450 NO RMS Force 0.016900 0.000300 NO Maximum Displacement 0.140934 0.001800 NO RMS Displacement 0.062089 0.001200 NO Predicted change in Energy=-1.281787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.533092 -1.444573 -0.395823 2 1 0 1.532868 -0.056244 -1.197432 3 1 0 1.532872 -0.056161 0.405647 4 1 0 -0.785945 -1.097132 -1.396814 5 1 0 -0.785944 -1.097031 0.605137 6 1 0 -0.786001 0.636656 -0.395926 7 5 0 -0.467162 -0.519161 -0.395867 8 7 0 1.161640 -0.519032 -0.395869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.603133 0.000000 3 H 1.603135 1.603079 0.000000 4 H 2.549634 2.549529 3.115991 0.000000 5 H 2.549635 3.115989 2.549532 2.001952 0.000000 6 H 3.116041 2.549446 2.549448 2.001949 2.001949 7 B 2.203952 2.203842 2.203844 1.198986 1.198986 8 N 0.997297 0.997240 0.997241 2.264770 2.264770 6 7 8 6 H 0.000000 7 B 1.198988 0.000000 8 N 2.264712 1.628802 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 -1.086544 -0.925483 -0.012798 2 1 0 -1.086425 0.451671 0.807863 3 1 0 -1.086428 0.473840 -0.795063 4 1 0 1.232467 -0.591690 0.992889 5 1 0 1.232467 -0.564008 -1.008871 6 1 0 1.232392 1.155723 0.015983 7 5 0 0.913641 -0.000007 0.000000 8 7 0 -0.715162 -0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 76.2346668 18.1659205 18.1658471 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1812135625 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.90D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day4\wd812_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.731823 -0.681495 -0.000008 -0.000010 Ang= -85.92 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2229222313 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0083 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 0.005408675 -0.019501432 0.000001131 2 1 0.005427254 0.009774847 -0.016935101 3 1 0.005426842 0.009775860 0.016933064 4 1 -0.000898637 -0.002570833 -0.004452150 5 1 -0.000898720 -0.002570499 0.004452694 6 1 -0.000901194 0.005140912 -0.000000134 7 5 -0.006051552 -0.000000265 -0.000000349 8 7 -0.007512667 -0.000048592 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.019501432 RMS 0.007659122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020168685 RMS 0.007077265 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 2 3 DE= -1.24D-02 DEPred=-1.28D-02 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 8.4853D-01 9.9658D-01 Trust test= 9.68D-01 RLast= 3.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05368 0.05369 0.06541 0.06541 Eigenvalues --- 0.14902 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16188 0.24499 0.31852 0.31861 0.34738 Eigenvalues --- 0.37230 0.37230 0.43049 RFO step: Lambda=-2.88066485D-03 EMin= 3.69149263D-03 Quartic linear search produced a step of -0.13280. Iteration 1 RMS(Cart)= 0.01918397 RMS(Int)= 0.00016303 Iteration 2 RMS(Cart)= 0.00018020 RMS(Int)= 0.00008771 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88462 0.02011 0.01656 0.02821 0.04477 1.92939 R2 1.88451 0.02017 0.01660 0.02833 0.04493 1.92944 R3 1.88451 0.02017 0.01659 0.02833 0.04492 1.92944 R4 2.26576 0.00520 -0.01505 0.03642 0.02137 2.28713 R5 2.26575 0.00520 -0.01505 0.03642 0.02138 2.28713 R6 2.26576 0.00520 -0.01505 0.03643 0.02138 2.28713 R7 3.07799 0.00875 -0.01391 0.04763 0.03371 3.11170 A1 1.97573 0.00056 -0.00605 0.01207 0.00622 1.98195 A2 1.97572 0.00056 -0.00605 0.01207 0.00622 1.98194 A3 1.83995 -0.00067 0.00674 -0.01443 -0.00753 1.83242 A4 1.97572 0.00056 -0.00605 0.01207 0.00622 1.98194 A5 1.83995 -0.00067 0.00674 -0.01443 -0.00753 1.83242 A6 1.83988 -0.00066 0.00674 -0.01441 -0.00750 1.83238 A7 1.86718 0.00211 0.00054 0.00966 0.01016 1.87734 A8 1.86718 0.00211 0.00053 0.00966 0.01016 1.87734 A9 1.95237 -0.00195 -0.00047 -0.00898 -0.00950 1.94288 A10 1.86717 0.00211 0.00054 0.00968 0.01018 1.87735 A11 1.95227 -0.00194 -0.00051 -0.00889 -0.00944 1.94284 A12 1.95228 -0.00194 -0.00051 -0.00889 -0.00944 1.94284 D1 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D2 1.04721 0.00000 0.00001 -0.00003 -0.00002 1.04719 D3 3.14155 0.00000 -0.00001 0.00003 0.00003 3.14158 D4 1.04721 0.00000 0.00000 0.00000 -0.00001 1.04721 D5 -3.14155 0.00000 0.00001 -0.00004 -0.00003 -3.14158 D6 -1.04722 0.00000 -0.00001 0.00003 0.00002 -1.04720 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04717 0.00000 0.00001 -0.00003 -0.00003 -1.04719 D9 1.04717 0.00000 -0.00001 0.00003 0.00002 1.04719 Item Value Threshold Converged? Maximum Force 0.020169 0.000450 NO RMS Force 0.007077 0.000300 NO Maximum Displacement 0.048292 0.001800 NO RMS Displacement 0.019163 0.001200 NO Predicted change in Energy=-1.761279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.539709 -1.470128 -0.395820 2 1 0 1.539565 -0.043458 -1.219624 3 1 0 1.539566 -0.043372 0.427836 4 1 0 -0.791195 -1.103784 -1.408324 5 1 0 -0.791194 -1.103683 0.616647 6 1 0 -0.791283 0.649940 -0.395926 7 5 0 -0.478196 -0.519162 -0.395867 8 7 0 1.168448 -0.519032 -0.395869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647434 0.000000 3 H 1.647435 1.647460 0.000000 4 H 2.567583 2.567556 3.150937 0.000000 5 H 2.567583 3.150938 2.567558 2.024971 0.000000 6 H 3.150906 2.567515 2.567513 2.024969 2.024969 7 B 2.230756 2.230746 2.230746 1.210298 1.210297 8 N 1.020989 1.021015 1.021014 2.281929 2.281929 6 7 8 6 H 0.000000 7 B 1.210299 0.000000 8 N 2.281894 1.646643 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 -1.093334 -0.011664 -0.951062 2 1 0 -1.093309 -0.817836 0.485644 3 1 0 -1.093309 0.829500 0.465442 4 1 0 1.237538 -1.019579 -0.572086 5 1 0 1.237539 1.005240 -0.596921 6 1 0 1.237482 0.014339 1.169039 7 5 0 0.924491 0.000000 -0.000001 8 7 0 -0.722152 0.000000 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5857033 17.8060999 17.8060613 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.6066250820 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.25D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day4\wd812_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.716272 -0.697822 0.000002 -0.000002 Ang= -88.50 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2245892775 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000863383 0.001513386 0.000000093 2 1 -0.000869443 -0.000766543 0.001329723 3 1 -0.000869117 -0.000766684 -0.001329174 4 1 0.000131400 -0.000031192 -0.000053869 5 1 0.000131366 -0.000031139 0.000053928 6 1 0.000129659 0.000061077 -0.000000036 7 5 -0.004519954 0.000002304 -0.000000042 8 7 0.006729471 0.000018790 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.006729471 RMS 0.001768194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004127528 RMS 0.000975206 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 Update second derivatives using D2CorX and points 2 3 4 DE= -1.67D-03 DEPred=-1.76D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 1.4270D+00 2.9106D-01 Trust test= 9.46D-01 RLast= 9.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05467 0.05467 0.06617 0.06617 Eigenvalues --- 0.13926 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16137 0.21882 0.31852 0.31861 0.36418 Eigenvalues --- 0.37230 0.37230 0.48634 RFO step: Lambda=-9.86318213D-05 EMin= 3.69149263D-03 Quartic linear search produced a step of -0.02162. Iteration 1 RMS(Cart)= 0.00347519 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92939 -0.00172 -0.00097 -0.00257 -0.00354 1.92585 R2 1.92944 -0.00175 -0.00097 -0.00263 -0.00360 1.92584 R3 1.92944 -0.00175 -0.00097 -0.00263 -0.00360 1.92584 R4 2.28713 0.00003 -0.00046 0.00319 0.00273 2.28986 R5 2.28713 0.00003 -0.00046 0.00319 0.00273 2.28986 R6 2.28713 0.00003 -0.00046 0.00319 0.00273 2.28986 R7 3.11170 0.00413 -0.00073 0.01917 0.01844 3.13014 A1 1.98195 0.00016 -0.00013 0.00209 0.00195 1.98390 A2 1.98194 0.00016 -0.00013 0.00209 0.00196 1.98390 A3 1.83242 -0.00020 0.00016 -0.00257 -0.00241 1.83001 A4 1.98194 0.00016 -0.00013 0.00209 0.00196 1.98390 A5 1.83242 -0.00020 0.00016 -0.00257 -0.00241 1.83001 A6 1.83238 -0.00019 0.00016 -0.00254 -0.00238 1.83000 A7 1.87734 0.00024 -0.00022 0.00260 0.00238 1.87972 A8 1.87734 0.00024 -0.00022 0.00260 0.00238 1.87972 A9 1.94288 -0.00023 0.00021 -0.00245 -0.00225 1.94063 A10 1.87735 0.00024 -0.00022 0.00259 0.00237 1.87972 A11 1.94284 -0.00023 0.00020 -0.00243 -0.00223 1.94061 A12 1.94284 -0.00023 0.00020 -0.00243 -0.00223 1.94061 D1 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D2 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 1.04721 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04719 D9 1.04719 0.00000 0.00000 0.00001 0.00000 1.04719 Item Value Threshold Converged? Maximum Force 0.004128 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.009482 0.001800 NO RMS Displacement 0.003473 0.001200 NO Predicted change in Energy=-5.045898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.541910 -1.469209 -0.395823 2 1 0 1.541776 -0.043925 -1.218797 3 1 0 1.541778 -0.043844 0.427012 4 1 0 -0.793484 -1.104857 -1.410180 5 1 0 -0.793483 -1.104752 0.618505 6 1 0 -0.793608 0.652086 -0.395928 7 5 0 -0.482934 -0.519153 -0.395867 8 7 0 1.173465 -0.519025 -0.395869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645819 0.000000 3 H 1.645819 1.645810 0.000000 4 H 2.572107 2.572089 3.155070 0.000000 5 H 2.572110 3.155070 2.572088 2.028685 0.000000 6 H 3.155081 2.572074 2.572077 2.028683 2.028683 7 B 2.236649 2.236628 2.236629 1.211742 1.211742 8 N 1.019117 1.019109 1.019109 2.289304 2.289305 6 7 8 6 H 0.000000 7 B 1.211743 0.000000 8 N 2.289297 1.656400 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 -1.094922 -0.950194 0.005896 2 1 0 -1.094898 0.480208 0.819941 3 1 0 -1.094899 0.469996 -0.825837 4 1 0 1.240443 -0.579326 1.017955 5 1 0 1.240444 -0.591909 -1.010691 6 1 0 1.240433 1.171239 -0.007264 7 5 0 0.929850 -0.000002 0.000000 8 7 0 -0.726550 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4811541 17.6593468 17.6593368 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5243856539 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.36D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day4\wd812_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709246 0.704961 -0.000002 0.000002 Ang= 89.65 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246592903 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 -0.000299901 0.000235983 -0.000000001 2 1 -0.000296609 -0.000115498 0.000199115 3 1 -0.000296623 -0.000115572 -0.000199170 4 1 0.000335699 0.000325796 0.000564144 5 1 0.000335691 0.000325731 -0.000564134 6 1 0.000336227 -0.000652118 0.000000032 7 5 -0.003018596 0.000000345 -0.000000054 8 7 0.002904112 -0.000004665 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018596 RMS 0.000903370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010979 RMS 0.000475429 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.00D-05 DEPred=-5.05D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 1.4270D+00 6.4439D-02 Trust test= 1.39D+00 RLast= 2.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05491 0.05491 0.06641 0.06641 Eigenvalues --- 0.09730 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16076 0.19279 0.31852 0.31862 0.35860 Eigenvalues --- 0.37230 0.37230 0.50103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.58482552D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65474 -0.65474 Iteration 1 RMS(Cart)= 0.00245569 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92585 -0.00033 -0.00232 0.00070 -0.00162 1.92424 R2 1.92584 -0.00032 -0.00236 0.00077 -0.00159 1.92425 R3 1.92584 -0.00032 -0.00236 0.00077 -0.00159 1.92425 R4 2.28986 -0.00072 0.00179 -0.00279 -0.00100 2.28886 R5 2.28986 -0.00072 0.00179 -0.00279 -0.00100 2.28886 R6 2.28986 -0.00072 0.00179 -0.00279 -0.00101 2.28885 R7 3.13014 0.00201 0.01207 0.00437 0.01644 3.14658 A1 1.98390 0.00018 0.00128 0.00127 0.00254 1.98644 A2 1.98390 0.00018 0.00128 0.00127 0.00254 1.98644 A3 1.83001 -0.00022 -0.00158 -0.00156 -0.00314 1.82687 A4 1.98390 0.00018 0.00128 0.00127 0.00254 1.98644 A5 1.83001 -0.00022 -0.00158 -0.00156 -0.00314 1.82687 A6 1.83000 -0.00022 -0.00156 -0.00157 -0.00314 1.82686 A7 1.87972 0.00019 0.00156 0.00095 0.00251 1.88223 A8 1.87972 0.00019 0.00156 0.00095 0.00251 1.88223 A9 1.94063 -0.00018 -0.00147 -0.00091 -0.00239 1.93825 A10 1.87972 0.00019 0.00155 0.00097 0.00251 1.88223 A11 1.94061 -0.00017 -0.00146 -0.00090 -0.00236 1.93825 A12 1.94061 -0.00017 -0.00146 -0.00090 -0.00236 1.93825 D1 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04719 D2 1.04720 0.00000 0.00001 -0.00001 0.00000 1.04720 D3 3.14159 0.00000 0.00001 0.00001 0.00001 -3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D6 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D9 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.009114 0.001800 NO RMS Displacement 0.002454 0.001200 NO Predicted change in Energy=-2.140921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.543214 -1.469282 -0.395824 2 1 0 1.543106 -0.043885 -1.218872 3 1 0 1.543109 -0.043807 0.427088 4 1 0 -0.794487 -1.105088 -1.410574 5 1 0 -0.794486 -1.104981 0.618900 6 1 0 -0.794621 0.652539 -0.395929 7 5 0 -0.487758 -0.519153 -0.395868 8 7 0 1.177342 -0.519021 -0.395869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645954 0.000000 3 H 1.645954 1.645960 0.000000 4 H 2.574335 2.574343 3.157162 0.000000 5 H 2.574339 3.157161 2.574341 2.029474 0.000000 6 H 3.157150 2.574337 2.574341 2.029472 2.029472 7 B 2.242229 2.242236 2.242237 1.211211 1.211210 8 N 1.018262 1.018269 1.018269 2.293733 2.293733 6 7 8 6 H 0.000000 7 B 1.211209 0.000000 8 N 2.293729 1.665100 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 -1.096002 -0.026668 0.949917 2 1 0 -1.096009 0.835990 -0.451863 3 1 0 -1.096010 -0.809322 -0.498053 4 1 0 1.241669 0.997894 0.614107 5 1 0 1.241669 -1.030781 0.557144 6 1 0 1.241663 0.032888 -1.171255 7 5 0 0.934893 0.000000 -0.000001 8 7 0 -0.730206 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4417545 17.5390293 17.5390180 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4578621741 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day4\wd812_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.719120 0.694886 -0.000001 -0.000001 Ang= 88.04 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246852321 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 0.000033830 -0.000224872 -0.000000099 2 1 0.000032150 0.000109709 -0.000190049 3 1 0.000031889 0.000109973 0.000189945 4 1 0.000210885 0.000278187 0.000481583 5 1 0.000210857 0.000277957 -0.000481420 6 1 0.000211028 -0.000555823 0.000000115 7 5 -0.001031045 0.000000287 -0.000000232 8 7 0.000300405 0.000004582 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031045 RMS 0.000313857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591387 RMS 0.000223691 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.59D-05 DEPred=-2.14D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.4270D+00 5.7363D-02 Trust test= 1.21D+00 RLast= 1.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05516 0.05516 0.06672 0.06672 Eigenvalues --- 0.08361 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16147 0.18808 0.29515 0.31852 0.31862 Eigenvalues --- 0.37230 0.37230 0.48880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.87698116D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93089 -1.48000 0.54911 Iteration 1 RMS(Cart)= 0.00102856 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92424 0.00022 0.00044 -0.00003 0.00041 1.92465 R2 1.92425 0.00022 0.00050 -0.00013 0.00037 1.92462 R3 1.92425 0.00022 0.00050 -0.00013 0.00037 1.92462 R4 2.28886 -0.00059 -0.00243 -0.00027 -0.00271 2.28615 R5 2.28886 -0.00059 -0.00243 -0.00027 -0.00271 2.28615 R6 2.28885 -0.00059 -0.00244 -0.00027 -0.00271 2.28615 R7 3.14658 0.00040 0.00518 0.00012 0.00530 3.15189 A1 1.98644 0.00007 0.00129 -0.00026 0.00103 1.98747 A2 1.98644 0.00007 0.00129 -0.00026 0.00103 1.98747 A3 1.82687 -0.00009 -0.00160 0.00031 -0.00129 1.82558 A4 1.98644 0.00007 0.00129 -0.00026 0.00103 1.98747 A5 1.82687 -0.00009 -0.00160 0.00031 -0.00129 1.82558 A6 1.82686 -0.00009 -0.00162 0.00033 -0.00128 1.82558 A7 1.88223 0.00005 0.00103 -0.00031 0.00071 1.88294 A8 1.88223 0.00005 0.00103 -0.00031 0.00072 1.88294 A9 1.93825 -0.00004 -0.00099 0.00031 -0.00068 1.93757 A10 1.88223 0.00005 0.00104 -0.00033 0.00071 1.88294 A11 1.93825 -0.00004 -0.00097 0.00030 -0.00067 1.93758 A12 1.93825 -0.00004 -0.00097 0.00030 -0.00068 1.93757 D1 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D2 1.04720 0.00000 -0.00001 0.00000 -0.00001 1.04719 D3 -3.14159 0.00000 0.00001 -0.00002 -0.00002 3.14158 D4 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04719 D5 -3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D6 -1.04719 0.00000 0.00001 -0.00003 -0.00002 -1.04721 D7 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D8 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D9 1.04720 0.00000 0.00001 -0.00003 -0.00002 1.04718 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.003572 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-3.048333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.543564 -1.469730 -0.395815 2 1 0 1.543453 -0.043675 -1.219246 3 1 0 1.543451 -0.043579 0.427453 4 1 0 -0.794507 -1.104584 -1.409717 5 1 0 -0.794504 -1.104490 0.618037 6 1 0 -0.794648 0.651548 -0.395921 7 5 0 -0.489648 -0.519150 -0.395868 8 7 0 1.178258 -0.519019 -0.395869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646715 0.000000 3 H 1.646716 1.646699 0.000000 4 H 2.574472 2.574463 3.157051 0.000000 5 H 2.574463 3.157052 2.574469 2.027753 0.000000 6 H 3.157064 2.574474 2.574462 2.027753 2.027752 7 B 2.244450 2.244443 2.244441 1.209778 1.209778 8 N 1.018479 1.018464 1.018463 2.294030 2.294030 6 7 8 6 H 0.000000 7 B 1.209776 0.000000 8 N 2.294033 1.667906 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 -1.096470 0.949394 0.050524 2 1 0 -1.096469 -0.430938 -0.847448 3 1 0 -1.096466 -0.518449 0.796924 4 1 0 1.241572 0.638405 -0.981344 5 1 0 1.241571 0.530669 1.043546 6 1 0 1.241579 -1.169068 -0.062201 7 5 0 0.936669 0.000000 0.000000 8 7 0 -0.731237 -0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4901219 17.5040059 17.5039848 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4408015042 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Day4\wd812_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.715922 0.698180 0.000001 -0.000001 Ang= 88.56 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890925 A.U. after 7 cycles NFock= 7 Conv=0.25D-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 0.000007224 0.000019628 0.000000091 2 1 0.000011867 -0.000004168 0.000005726 3 1 0.000011793 -0.000004236 -0.000005645 4 1 0.000006953 0.000001800 0.000002907 5 1 0.000006983 0.000001752 -0.000002887 6 1 0.000007533 -0.000002746 0.000000004 7 5 0.000019988 -0.000000754 0.000000010 8 7 -0.000072341 -0.000011277 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072341 RMS 0.000016786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041457 RMS 0.000011000 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -3.86D-06 DEPred=-3.05D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-03 DXNew= 1.4270D+00 2.3547D-02 Trust test= 1.27D+00 RLast= 7.85D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05523 0.05523 0.06685 0.06685 Eigenvalues --- 0.08355 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16341 0.19049 0.24340 0.31852 0.31865 Eigenvalues --- 0.37230 0.37230 0.47671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00486 -0.02704 0.02283 -0.00064 Iteration 1 RMS(Cart)= 0.00007262 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92465 -0.00002 0.00004 -0.00006 -0.00003 1.92462 R2 1.92462 0.00000 0.00003 -0.00002 0.00001 1.92463 R3 1.92462 0.00000 0.00003 -0.00002 0.00001 1.92463 R4 2.28615 -0.00001 0.00001 -0.00002 -0.00001 2.28614 R5 2.28615 0.00000 0.00001 -0.00002 -0.00001 2.28614 R6 2.28615 0.00000 0.00001 -0.00002 -0.00001 2.28614 R7 3.15189 -0.00004 -0.00033 -0.00004 -0.00036 3.15152 A1 1.98747 0.00001 -0.00005 0.00005 0.00000 1.98747 A2 1.98747 0.00001 -0.00005 0.00005 0.00000 1.98747 A3 1.82558 -0.00001 0.00006 -0.00006 0.00000 1.82558 A4 1.98747 0.00001 -0.00005 0.00005 0.00000 1.98747 A5 1.82558 -0.00001 0.00006 -0.00006 0.00000 1.82558 A6 1.82558 -0.00001 0.00006 -0.00007 -0.00001 1.82557 A7 1.88294 -0.00001 -0.00005 -0.00006 -0.00011 1.88283 A8 1.88294 -0.00001 -0.00005 -0.00007 -0.00012 1.88283 A9 1.93757 0.00001 0.00005 0.00006 0.00011 1.93768 A10 1.88294 -0.00001 -0.00005 -0.00005 -0.00011 1.88283 A11 1.93758 0.00001 0.00005 0.00006 0.00011 1.93768 A12 1.93757 0.00001 0.00005 0.00006 0.00010 1.93768 D1 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D2 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04718 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D5 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D6 -1.04721 0.00000 0.00000 0.00001 0.00000 -1.04721 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D9 1.04718 0.00000 0.00000 0.00000 0.00000 1.04719 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.161500D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6679 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8734 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8735 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5979 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8735 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5978 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5981 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8846 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8848 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0145 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8843 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0149 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0148 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -60.0005 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) 59.9995 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 179.9993 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) 59.9993 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 179.9994 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -60.0008 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 179.9994 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -60.0006 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) 59.9992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.543564 -1.469730 -0.395815 2 1 0 1.543453 -0.043675 -1.219246 3 1 0 1.543451 -0.043579 0.427453 4 1 0 -0.794507 -1.104584 -1.409717 5 1 0 -0.794504 -1.104490 0.618037 6 1 0 -0.794648 0.651548 -0.395921 7 5 0 -0.489648 -0.519150 -0.395868 8 7 0 1.178258 -0.519019 -0.395869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646715 0.000000 3 H 1.646716 1.646699 0.000000 4 H 2.574472 2.574463 3.157051 0.000000 5 H 2.574463 3.157052 2.574469 2.027753 0.000000 6 H 3.157064 2.574474 2.574462 2.027753 2.027752 7 B 2.244450 2.244443 2.244441 1.209778 1.209778 8 N 1.018479 1.018464 1.018463 2.294030 2.294030 6 7 8 6 H 0.000000 7 B 1.209776 0.000000 8 N 2.294033 1.667906 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 -1.096470 0.949394 0.050524 2 1 0 -1.096469 -0.430938 -0.847448 3 1 0 -1.096466 -0.518449 0.796924 4 1 0 1.241572 0.638405 -0.981344 5 1 0 1.241571 0.530669 1.043546 6 1 0 1.241579 -1.169068 -0.062201 7 5 0 0.936669 0.000000 0.000000 8 7 0 -0.731237 -0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4901219 17.5040059 17.5039848 ********************************************************************** 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 -- -14.41339 -6.67455 -0.94743 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50378 -0.34682 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10586 0.10586 0.18573 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24966 0.45498 0.45498 0.47856 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66858 0.78877 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88746 0.95664 0.95664 0.99965 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44159 1.54913 1.54913 Alpha virt. eigenvalues -- 1.66093 1.76102 1.76103 2.00514 2.08659 Alpha virt. eigenvalues -- 2.18102 2.18104 2.27053 2.27053 2.29452 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69202 2.69202 Alpha virt. eigenvalues -- 2.72429 2.90681 2.90682 3.04076 3.16386 Alpha virt. eigenvalues -- 3.21911 3.21911 3.40191 3.40192 3.63700 Alpha virt. eigenvalues -- 4.11356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418905 -0.021351 -0.021351 -0.001440 -0.001440 0.003403 2 H -0.021351 0.418903 -0.021352 -0.001440 0.003403 -0.001440 3 H -0.021351 -0.021352 0.418903 0.003403 -0.001440 -0.001440 4 H -0.001440 -0.001440 0.003403 0.766669 -0.020037 -0.020037 5 H -0.001440 0.003403 -0.001440 -0.020037 0.766669 -0.020037 6 H 0.003403 -0.001440 -0.001440 -0.020037 -0.020037 0.766668 7 B -0.017548 -0.017547 -0.017547 0.417381 0.417381 0.417381 8 N 0.338535 0.338537 0.338537 -0.027563 -0.027563 -0.027563 7 8 1 H -0.017548 0.338535 2 H -0.017547 0.338537 3 H -0.017547 0.338537 4 H 0.417381 -0.027563 5 H 0.417381 -0.027563 6 H 0.417381 -0.027563 7 B 3.582117 0.182928 8 N 0.182928 6.475663 Mulliken charges: 1 1 H 0.302288 2 H 0.302288 3 H 0.302288 4 H -0.116935 5 H -0.116935 6 H -0.116934 7 B 0.035453 8 N -0.591512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315351 8 N 0.315351 Electronic spatial extent (au): = 117.9265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5641 Y= 0.0000 Z= 0.0000 Tot= 5.5641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1094 YY= -15.5732 ZZ= -15.5732 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3575 YY= 0.1788 ZZ= 0.1787 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3841 YYY= 1.5715 ZZZ= -0.2528 XYY= -8.1067 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1066 YZZ= -1.5715 YYZ= 0.2528 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6936 YYYY= -34.2844 ZZZZ= -34.2844 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7741 YYYZ= 0.0000 ZZZX= 0.1245 ZZZY= 0.0000 XXYY= -23.5163 XXZZ= -23.5164 YYZZ= -11.4281 XXYZ= 0.0000 YYXZ= -0.1245 ZZXY= 0.7741 N-N= 4.044080150424D+01 E-N=-2.729692821030D+02 KE= 8.236788917539D+01 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|WD812|04- Feb-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|H,1.5435643428,-1.4697295389,-0.39581 53199|H,1.5434525906,-0.0436751186,-1.2192459669|H,1.5434511247,-0.043 5792297,0.4274528349|H,-0.7945067638,-1.1045840267,-1.4097168168|H,-0. 794504118,-1.1044902519,0.6180366571|H,-0.7946481999,0.6515477921,-0.3 959211869|B,-0.4896478681,-0.5191497647,-0.3958678932|N,1.1782582116,- 0.5190188858,-0.3958691667||Version=EM64W-G09RevD.01|State=1-A|HF=-83. 2246891|RMSD=2.520e-009|RMSF=1.679e-005|Dipole=2.1890946,0.0001707,-0. 000002|Quadrupole=-0.2657861,0.1329191,0.132867,-0.0000425,-0.0000027, 0.0000038|PG=C01 [X(B1H6N1)]||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 04 15:06:46 2015.