Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103886/Gau-21388.inp" -scrdir="/home/scan-user-1/run/103886/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21389. 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: ES64L-G09RevD.01 24-Apr-2013 16-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8480717.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------------------------ Aminoborane Optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.57377 -0.2459 0. H -2.16377 0.77601 0. H -2.16377 -1.26781 0. N 0.00623 -0.2459 0. H 0.33956 -0.71572 0.81741 H 0.33956 -0.71889 -0.81558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(4,5) 1.0 estimate D2E/DX2 ! ! R5 R(4,6) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 119.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -120.1111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 59.8889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.573770 -0.245902 0.000000 2 1 0 -2.163770 0.776008 0.000000 3 1 0 -2.163770 -1.267812 0.000000 4 7 0 0.006230 -0.245902 0.000000 5 1 0 0.339563 -0.715722 0.817409 6 1 0 0.339563 -0.718888 -0.815581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 N 1.580000 2.398583 2.398583 0.000000 5 H 2.133010 3.026565 2.690657 1.000000 0.000000 6 H 2.133010 3.027634 2.689455 1.000000 1.632993 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.858539 0.016136 0.000037 2 1 0 1.535555 -0.950325 -0.001690 3 1 0 1.357012 1.085678 0.002125 4 7 0 -0.715421 -0.121888 -0.000445 5 1 0 -1.088637 0.315475 0.817738 6 1 0 -1.088683 0.321709 -0.815244 --------------------------------------------------------------------- Rotational constants (GHZ): 132.5306906 21.7173106 20.7151675 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5109262314 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.61D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -81.9889900580 A.U. after 12 cycles NFock= 12 Conv=0.60D-09 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29792 -6.78754 -0.83369 -0.50155 -0.47123 Alpha occ. eigenvalues -- -0.38234 -0.35622 -0.22947 Alpha virt. eigenvalues -- -0.05358 0.08698 0.16692 0.17798 0.20962 Alpha virt. eigenvalues -- 0.24110 0.41442 0.42650 0.45396 0.51103 Alpha virt. eigenvalues -- 0.72966 0.74134 0.87308 0.88484 0.90873 Alpha virt. eigenvalues -- 0.91155 0.93139 1.15839 1.20325 1.25458 Alpha virt. eigenvalues -- 1.51613 1.54564 1.60930 1.69997 1.78507 Alpha virt. eigenvalues -- 1.99391 2.20452 2.26248 2.32341 2.35352 Alpha virt. eigenvalues -- 2.42090 2.45653 2.58212 2.68321 2.72310 Alpha virt. eigenvalues -- 2.95504 3.12152 3.27228 3.31774 3.45335 Alpha virt. eigenvalues -- 3.51378 4.01506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.584286 0.386180 0.363947 0.418709 -0.027763 -0.027801 2 H 0.386180 0.759014 -0.059652 -0.036836 0.003181 0.003192 3 H 0.363947 -0.059652 0.809420 -0.045307 -0.001547 -0.001579 4 N 0.418709 -0.036836 -0.045307 6.658941 0.336769 0.336735 5 H -0.027763 0.003181 -0.001547 0.336769 0.470462 -0.024589 6 H -0.027801 0.003192 -0.001579 0.336735 -0.024589 0.470599 Mulliken charges: 1 1 B 0.302442 2 H -0.055079 3 H -0.065282 4 N -0.669011 5 H 0.243486 6 H 0.243444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.182082 4 N -0.182082 Electronic spatial extent (au): = 93.3913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2001 Y= 1.3591 Z= 0.0053 Tot= 1.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3780 YY= -15.8388 ZZ= -11.0463 XY= -1.9354 XZ= -0.0076 YZ= -0.0136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6236 YY= -2.0844 ZZ= 2.7081 XY= -1.9354 XZ= -0.0076 YZ= -0.0136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.4178 YYY= 0.8125 ZZZ= 0.0093 XYY= -2.2308 XXY= 1.8185 XXZ= 0.0073 XZZ= -2.7669 YZZ= 0.7761 YYZ= -0.0019 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.9177 YYYY= -30.4436 ZZZZ= -14.3032 XXXY= -3.4349 XXXZ= -0.0131 YYYX= -2.0637 YYYZ= -0.0140 ZZZX= -0.0138 ZZZY= -0.0156 XXYY= -21.4858 XXZZ= -14.7203 YYZZ= -7.5930 XXYZ= -0.0150 YYXZ= 0.0016 ZZXY= -1.1390 N-N= 3.051092623143D+01 E-N=-2.511796485395D+02 KE= 8.115694119539D+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 5 0.056070735 -0.002836726 0.000011610 2 1 -0.001794170 0.006900124 0.000040582 3 1 -0.006402227 -0.008095012 -0.000051915 4 7 -0.061562584 0.030486604 -0.000093084 5 1 0.006859212 -0.013163158 0.009524546 6 1 0.006829034 -0.013291832 -0.009431740 ------------------------------------------------------------------- Cartesian Forces: Max 0.061562584 RMS 0.021924139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047874349 RMS 0.014344946 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.25250 R4 0.00000 0.00000 0.00000 0.47688 R5 0.00000 0.00000 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.05082 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25250 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.17399674D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05984394 RMS(Int)= 0.00149090 Iteration 2 RMS(Cart)= 0.00137116 RMS(Int)= 0.00067587 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00067587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00687 0.00000 0.02512 0.02512 2.25500 R2 2.22988 0.01021 0.00000 0.03732 0.03732 2.26720 R3 2.98577 -0.04787 0.00000 -0.18118 -0.18118 2.80459 R4 1.88973 0.01626 0.00000 0.03327 0.03327 1.92300 R5 1.88973 0.01626 0.00000 0.03327 0.03327 1.92299 A1 2.09440 0.00030 0.00000 0.00173 0.00173 2.09612 A2 2.09440 -0.00393 0.00000 -0.02289 -0.02289 2.07150 A3 2.09440 0.00363 0.00000 0.02117 0.02117 2.11556 A4 1.91063 -0.00003 0.00000 -0.02009 -0.02087 1.88977 A5 1.91063 -0.00009 0.00000 -0.02044 -0.02122 1.88942 A6 1.91063 -0.00583 0.00000 -0.07380 -0.07560 1.83503 D1 2.09246 0.00356 0.00000 0.05481 0.05404 2.14649 D2 -2.09633 -0.00364 0.00000 -0.06039 -0.05962 -2.15596 D3 -1.04914 0.00355 0.00000 0.05403 0.05326 -0.99588 D4 1.04526 -0.00365 0.00000 -0.06117 -0.06040 0.98486 Item Value Threshold Converged? Maximum Force 0.047874 0.000015 NO RMS Force 0.014345 0.000010 NO Maximum Displacement 0.095575 0.000060 NO RMS Displacement 0.059931 0.000040 NO Predicted change in Energy=-6.181370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.523195 -0.248064 0.000048 2 1 0 -2.125057 0.782329 0.001281 3 1 0 -2.116009 -1.291123 -0.001478 4 7 0 -0.039649 -0.206589 -0.000557 5 1 0 0.294389 -0.724289 0.809335 6 1 0 0.293564 -0.730480 -0.806800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.193293 0.000000 3 H 1.199751 2.073473 0.000000 4 N 1.484125 2.308006 2.342538 0.000000 5 H 2.045812 2.962528 2.605520 1.017605 0.000000 6 H 2.045566 2.965015 2.601712 1.017605 1.616147 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.802424 0.019425 0.000244 2 1 0 1.482016 -0.961437 -0.003679 3 1 0 1.312969 1.105118 0.004443 4 7 0 -0.673495 -0.136418 -0.001202 5 1 0 -1.046503 0.349686 0.811257 6 1 0 -1.046136 0.364432 -0.804824 --------------------------------------------------------------------- Rotational constants (GHZ): 128.1131292 24.1281393 22.7053759 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3017860564 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.42D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001737 0.000029 -0.000727 Ang= -0.22 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -81.9962591811 A.U. after 12 cycles NFock= 12 Conv=0.50D-09 -V/T= 2.0096 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 5 0.012487895 -0.000082412 -0.000048222 2 1 -0.002881792 0.000884764 0.000141419 3 1 -0.003419959 -0.000968214 -0.000114650 4 7 -0.012377892 0.009669155 -0.000132396 5 1 0.003126705 -0.004624526 0.000798487 6 1 0.003065042 -0.004878766 -0.000644638 ------------------------------------------------------------------- Cartesian Forces: Max 0.012487895 RMS 0.005216670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006179116 RMS 0.002970658 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.27D-03 DEPred=-6.18D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.1999D-01 Trust test= 1.18D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26021 R2 -0.00206 0.25941 R3 0.00683 0.00683 0.24553 R4 -0.00345 -0.00414 0.01206 0.46987 R5 -0.00345 -0.00415 0.01211 -0.00703 0.46984 A1 0.00164 0.00273 -0.01503 0.00435 0.00435 A2 -0.00032 -0.00088 0.00717 -0.00130 -0.00130 A3 -0.00132 -0.00186 0.00785 -0.00305 -0.00305 A4 0.00112 0.00152 -0.00605 0.00251 0.00251 A5 0.00119 0.00164 -0.00665 0.00270 0.00270 A6 0.00633 0.00927 -0.04236 0.01509 0.01509 D1 0.00096 0.00160 -0.00878 0.00255 0.00255 D2 -0.00086 -0.00143 0.00786 -0.00228 -0.00228 D3 0.00095 0.00157 -0.00862 0.00250 0.00250 D4 -0.00088 -0.00146 0.00803 -0.00233 -0.00232 A1 A2 A3 A4 A5 A1 0.16143 A2 -0.00189 0.16152 A3 0.00046 0.00037 0.15917 A4 -0.00060 -0.00016 0.00076 0.15932 A5 -0.00057 -0.00022 0.00079 -0.00071 0.15926 A6 -0.00036 -0.00308 0.00344 -0.00332 -0.00339 D1 0.00083 -0.00110 0.00027 -0.00036 -0.00034 D2 -0.00075 0.00099 -0.00024 0.00032 0.00030 D3 0.00081 -0.00108 0.00027 -0.00035 -0.00033 D4 -0.00076 0.00101 -0.00025 0.00032 0.00030 A6 D1 D2 D3 D4 A6 0.14714 D1 -0.00025 0.00278 D2 0.00020 -0.00043 0.00269 D3 -0.00024 0.00047 -0.00042 0.00276 D4 0.00020 -0.00044 0.00040 -0.00043 0.00271 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.05328 0.15361 0.16000 Eigenvalues --- 0.16000 0.16128 0.24572 0.26178 0.26377 Eigenvalues --- 0.46469 0.47688 RFO step: Lambda=-4.04586843D-04 EMin= 2.29942300D-03 Quartic linear search produced a step of 0.17936. Iteration 1 RMS(Cart)= 0.02428420 RMS(Int)= 0.00065072 Iteration 2 RMS(Cart)= 0.00055745 RMS(Int)= 0.00013145 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00013145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25500 0.00222 0.00451 0.00542 0.00993 2.26493 R2 2.26720 0.00253 0.00669 0.00463 0.01132 2.27853 R3 2.80459 -0.00618 -0.03250 0.00420 -0.02829 2.77630 R4 1.92300 0.00401 0.00597 0.00444 0.01041 1.93340 R5 1.92299 0.00403 0.00597 0.00447 0.01044 1.93343 A1 2.09612 -0.00342 0.00031 -0.02548 -0.02520 2.07092 A2 2.07150 0.00118 -0.00411 0.01337 0.00923 2.08073 A3 2.11556 0.00224 0.00380 0.01212 0.01588 2.13144 A4 1.88977 0.00174 -0.00374 0.00845 0.00456 1.89432 A5 1.88942 0.00160 -0.00381 0.00746 0.00351 1.89292 A6 1.83503 -0.00412 -0.01356 -0.03359 -0.04751 1.78752 D1 2.14649 0.00143 0.00969 -0.03473 -0.02519 2.12130 D2 -2.15596 -0.00170 -0.01069 -0.06594 -0.07648 -2.23244 D3 -0.99588 0.00146 0.00955 -0.01920 -0.00980 -1.00568 D4 0.98486 -0.00168 -0.01083 -0.05041 -0.06109 0.92376 Item Value Threshold Converged? Maximum Force 0.006179 0.000015 NO RMS Force 0.002971 0.000010 NO Maximum Displacement 0.053398 0.000060 NO RMS Displacement 0.024307 0.000040 NO Predicted change in Energy=-4.797254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.513597 -0.245175 -0.006393 2 1 0 -2.134412 0.779658 0.022296 3 1 0 -2.119037 -1.287838 -0.017181 4 7 0 -0.045327 -0.194343 -0.009184 5 1 0 0.299589 -0.711781 0.803253 6 1 0 0.296827 -0.758737 -0.790964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.198548 0.000000 3 H 1.205744 2.067929 0.000000 4 N 1.469153 2.305200 2.344369 0.000000 5 H 2.039826 2.959501 2.618149 1.023113 0.000000 6 H 2.038856 2.989812 2.591349 1.023128 1.594911 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.792956 0.020434 -0.001568 2 1 0 1.490077 -0.954288 -0.022920 3 1 0 1.317193 1.105394 0.041517 4 7 0 -0.667179 -0.141859 -0.010454 5 1 0 -1.049352 0.306294 0.826125 6 1 0 -1.052445 0.433442 -0.763706 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3124914 24.4367582 22.9076912 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3813887961 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.40D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.023373 -0.000173 -0.000906 Ang= -2.68 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -81.9968264641 A.U. after 12 cycles NFock= 12 Conv=0.86D-10 -V/T= 2.0096 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 5 0.000874738 -0.000401553 0.001590790 2 1 -0.000749800 -0.000277426 0.000585845 3 1 -0.001015362 0.000279804 -0.001669856 4 7 0.000141631 0.002297305 -0.001677975 5 1 0.000566662 0.000134404 0.000656696 6 1 0.000182130 -0.002032534 0.000514500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297305 RMS 0.001096708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025711 RMS 0.000908876 Search for a local minimum. Step number 3 out of a maximum of 25 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 DE= -5.67D-04 DEPred=-4.80D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 8.4853D-01 3.6520D-01 Trust test= 1.18D+00 RLast= 1.22D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26221 R2 0.00015 0.26182 R3 -0.00748 -0.00915 0.32034 R4 -0.00127 -0.00183 -0.00848 0.47118 R5 -0.00181 -0.00246 -0.00626 -0.00665 0.46933 A1 0.00403 0.00553 -0.01499 0.01015 0.01058 A2 -0.00157 -0.00231 0.00866 -0.00401 -0.00412 A3 -0.00247 -0.00322 0.00640 -0.00615 -0.00646 A4 0.00254 0.00313 -0.01504 0.00439 0.00411 A5 0.00639 0.00758 -0.03063 0.01111 0.01060 A6 0.00881 0.01225 -0.03685 0.02222 0.02304 D1 0.00625 0.00763 -0.03133 0.01136 0.01093 D2 -0.00224 -0.00299 0.01505 -0.00432 -0.00412 D3 0.01023 0.01219 -0.04758 0.01814 0.01744 D4 0.00174 0.00157 -0.00120 0.00247 0.00239 A1 A2 A3 A4 A5 A1 0.15358 A2 0.00124 0.16028 A3 0.00516 -0.00151 0.15637 A4 0.00026 -0.00072 0.00046 0.16021 A5 -0.00286 0.00010 0.00273 0.00217 0.16564 A6 -0.01200 0.00165 0.01033 -0.00277 -0.00871 D1 -0.00258 -0.00028 0.00283 0.00253 0.00543 D2 -0.00068 0.00112 -0.00043 -0.00052 -0.00191 D3 -0.00561 0.00054 0.00502 0.00468 0.00940 D4 -0.00372 0.00195 0.00176 0.00162 0.00207 A6 D1 D2 D3 D4 A6 0.13024 D1 -0.00706 0.00775 D2 0.00084 -0.00251 0.00337 D3 -0.01285 0.00877 -0.00400 0.01655 D4 -0.00495 0.00081 -0.00042 0.00149 0.00255 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00242 0.06046 0.14531 0.15998 Eigenvalues --- 0.16062 0.16621 0.26003 0.26194 0.32986 Eigenvalues --- 0.46690 0.47703 RFO step: Lambda=-2.01653276D-03 EMin= 1.28150770D-03 Quartic linear search produced a step of 0.50952. Iteration 1 RMS(Cart)= 0.08993835 RMS(Int)= 0.11140953 Iteration 2 RMS(Cart)= 0.06167270 RMS(Int)= 0.03567767 Iteration 3 RMS(Cart)= 0.02642761 RMS(Int)= 0.00456997 Iteration 4 RMS(Cart)= 0.00078818 RMS(Int)= 0.00450419 Iteration 5 RMS(Cart)= 0.00000169 RMS(Int)= 0.00450419 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00450419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26493 0.00017 0.00506 0.02054 0.02560 2.29053 R2 2.27853 0.00028 0.00577 0.02483 0.03060 2.30913 R3 2.77630 0.00090 -0.01442 -0.06432 -0.07873 2.69756 R4 1.93340 0.00064 0.00530 0.02333 0.02864 1.96204 R5 1.93343 0.00079 0.00532 0.02375 0.02907 1.96250 A1 2.07092 -0.00135 -0.01284 -0.05146 -0.07449 1.99643 A2 2.08073 0.00042 0.00470 0.01748 0.01228 2.09301 A3 2.13144 0.00094 0.00809 0.03748 0.03569 2.16713 A4 1.89432 0.00047 0.00232 0.00752 0.00967 1.90399 A5 1.89292 -0.00056 0.00179 -0.00201 -0.00039 1.89253 A6 1.78752 -0.00066 -0.02420 -0.09724 -0.12191 1.66561 D1 2.12130 -0.00017 -0.01283 -0.13786 -0.15193 1.96938 D2 -2.23244 -0.00098 -0.03897 -0.24798 -0.28777 -2.52021 D3 -1.00568 -0.00122 -0.00499 -0.42228 -0.42644 -1.43212 D4 0.92376 -0.00203 -0.03113 -0.53239 -0.56229 0.36148 Item Value Threshold Converged? Maximum Force 0.002026 0.000015 NO RMS Force 0.000909 0.000010 NO Maximum Displacement 0.336994 0.000060 NO RMS Displacement 0.170177 0.000040 NO Predicted change in Energy=-1.716886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.487532 -0.254478 0.045388 2 1 0 -2.148136 0.757777 0.135480 3 1 0 -2.137054 -1.261068 -0.195510 4 7 0 -0.067300 -0.169885 -0.070839 5 1 0 0.367509 -0.560525 0.787264 6 1 0 0.256557 -0.930037 -0.699955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.212095 0.000000 3 H 1.221939 2.045828 0.000000 4 N 1.427488 2.287576 2.343097 0.000000 5 H 2.021193 2.913969 2.780187 1.038267 0.000000 6 H 2.013395 3.054376 2.468485 1.038509 1.536447 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.765588 0.013256 0.047565 2 1 0 1.494532 -0.927691 -0.181418 3 1 0 1.339986 1.088849 0.126957 4 7 0 -0.648276 -0.132740 -0.084326 5 1 0 -1.086457 -0.057170 0.853910 6 1 0 -1.038068 0.758909 -0.446991 --------------------------------------------------------------------- Rotational constants (GHZ): 128.6240838 25.5148590 23.4341593 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.6435540402 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.32D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990446 -0.137850 0.003632 0.000221 Ang= -15.85 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -81.9988270251 A.U. after 14 cycles NFock= 14 Conv=0.82D-10 -V/T= 2.0096 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 5 -0.033073669 0.003844460 -0.020484784 2 1 0.004776011 -0.003823910 0.013567384 3 1 0.006599784 0.003240388 0.000891528 4 7 0.031034174 -0.029451637 0.004443648 5 1 -0.001808175 0.019685726 -0.000241967 6 1 -0.007528125 0.006504973 0.001824192 ------------------------------------------------------------------- Cartesian Forces: Max 0.033073669 RMS 0.015180521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020903613 RMS 0.009512033 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.00D-03 DEPred=-1.72D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-01 DXNew= 8.4853D-01 2.3912D+00 Trust test= 1.17D+00 RLast= 7.97D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27576 R2 0.01830 0.28612 R3 -0.06238 -0.08279 0.54021 R4 0.02333 0.03109 -0.10877 0.51569 R5 0.02276 0.03041 -0.10667 0.03775 0.51358 A1 -0.01245 -0.01636 0.05598 -0.01875 -0.01789 A2 -0.00559 -0.00762 0.02659 -0.01089 -0.01084 A3 0.01130 0.01526 -0.04827 0.01911 0.01886 A4 -0.01773 -0.02404 0.06625 -0.03259 -0.03291 A5 0.02164 0.02807 -0.09109 0.03913 0.03871 A6 -0.01850 -0.02429 0.07461 -0.02715 -0.02619 D1 0.05811 0.07712 -0.24078 0.10567 0.10519 D2 0.01646 0.02209 -0.05999 0.02981 0.03004 D3 0.02235 0.02846 -0.09576 0.04037 0.03973 D4 -0.01930 -0.02657 0.08503 -0.03549 -0.03542 A1 A2 A3 A4 A5 A1 0.16675 A2 0.00342 0.16041 A3 -0.01338 -0.00630 0.16988 A4 0.02624 0.00581 -0.01977 0.19025 A5 -0.02362 -0.00529 0.01765 -0.02022 0.18211 A6 0.01986 0.00921 -0.01776 0.03833 -0.03989 D1 -0.06675 -0.01608 0.05522 -0.07481 0.06346 D2 -0.02462 -0.00489 0.01825 -0.02826 0.01877 D3 -0.02187 -0.00364 0.01693 -0.01315 0.02255 D4 0.02026 0.00755 -0.02003 0.03340 -0.02214 A6 D1 D2 D3 D4 A6 0.18501 D1 -0.11179 0.20606 D2 -0.03708 0.06888 0.02898 D3 -0.03757 0.05491 0.01246 0.02706 D4 0.03713 -0.07997 -0.02974 -0.01769 0.03484 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.03300 0.10910 0.14737 0.16063 Eigenvalues --- 0.16484 0.20553 0.26192 0.26212 0.42360 Eigenvalues --- 0.47688 1.00030 RFO step: Lambda=-3.44971245D-03 EMin= 4.21022157D-05 Quartic linear search produced a step of 0.05704. Iteration 1 RMS(Cart)= 0.09448075 RMS(Int)= 0.08179916 Iteration 2 RMS(Cart)= 0.06445715 RMS(Int)= 0.00605514 Iteration 3 RMS(Cart)= 0.00472869 RMS(Int)= 0.00052821 Iteration 4 RMS(Cart)= 0.00002891 RMS(Int)= 0.00052741 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29053 -0.00479 0.00146 0.02009 0.02155 2.31207 R2 2.30913 -0.00635 0.00175 0.02418 0.02592 2.33505 R3 2.69756 0.02090 -0.00449 -0.05659 -0.06108 2.63648 R4 1.96204 -0.00836 0.00163 0.02331 0.02494 1.98698 R5 1.96250 -0.00821 0.00166 0.02392 0.02557 1.98807 A1 1.99643 0.00479 -0.00425 -0.06172 -0.06716 1.92927 A2 2.09301 0.00193 0.00070 0.01446 0.01401 2.10703 A3 2.16713 -0.00406 0.00204 0.03373 0.03463 2.20176 A4 1.90399 0.00786 0.00055 0.01430 0.01480 1.91879 A5 1.89253 -0.00610 -0.00002 -0.00437 -0.00445 1.88808 A6 1.66561 0.00935 -0.00695 -0.09439 -0.10150 1.56411 D1 1.96938 -0.01911 -0.00867 -0.23556 -0.24445 1.72493 D2 -2.52021 -0.00779 -0.01641 -0.33889 -0.35538 -2.87559 D3 -1.43212 -0.00563 -0.02432 -0.30948 -0.33372 -1.76585 D4 0.36148 0.00569 -0.03207 -0.41282 -0.44466 -0.08318 Item Value Threshold Converged? Maximum Force 0.020904 0.000015 NO RMS Force 0.009512 0.000010 NO Maximum Displacement 0.269195 0.000060 NO RMS Displacement 0.157662 0.000040 NO Predicted change in Energy=-2.747188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.467351 -0.274679 0.038622 2 1 0 -2.146442 0.717238 0.266393 3 1 0 -2.180875 -1.212615 -0.332872 4 7 0 -0.088062 -0.168071 -0.142157 5 1 0 0.410763 -0.418073 0.749052 6 1 0 0.256009 -1.062017 -0.577210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.223497 0.000000 3 H 1.235656 2.021048 0.000000 4 N 1.395165 2.277633 2.346766 0.000000 5 H 2.013103 2.839223 2.918637 1.051466 0.000000 6 H 1.992264 3.106313 2.453728 1.052043 1.482424 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.743449 0.009154 0.061867 2 1 0 1.486224 -0.939422 -0.151288 3 1 0 1.387266 1.062989 0.104041 4 7 0 -0.633691 -0.106904 -0.129180 5 1 0 -1.109929 -0.282211 0.791715 6 1 0 -1.044968 0.861202 -0.149543 --------------------------------------------------------------------- Rotational constants (GHZ): 129.7025897 26.3411156 23.7718794 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.8427687989 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.27D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997933 -0.064158 0.002116 0.002895 Ang= -7.37 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0006345516 A.U. after 13 cycles NFock= 13 Conv=0.19D-09 -V/T= 2.0098 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 5 -0.063169587 0.010802174 -0.021596714 2 1 0.010557255 -0.006941648 0.014503523 3 1 0.014410654 0.004470619 0.002555860 4 7 0.056738332 -0.059879552 0.018519552 5 1 -0.007042387 0.034206875 -0.005851599 6 1 -0.011494267 0.017341533 -0.008130622 ------------------------------------------------------------------- Cartesian Forces: Max 0.063169587 RMS 0.027966603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036542505 RMS 0.016237553 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.81D-03 DEPred=-2.75D-03 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 7.20D-01 DXNew= 1.4270D+00 2.1586D+00 Trust test= 6.58D-01 RLast= 7.20D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26513 R2 0.00494 0.26954 R3 -0.01472 -0.02250 0.32748 R4 0.00584 0.00938 -0.02980 0.48727 R5 0.00467 0.00771 -0.02558 0.00803 0.48283 A1 -0.00320 -0.00531 0.01334 -0.00429 -0.00221 A2 0.00075 0.00089 -0.00073 0.00027 0.00000 A3 0.00398 0.00648 -0.01458 0.00763 0.00646 A4 0.00225 0.00187 -0.02162 0.00137 0.00116 A5 0.00011 -0.00127 0.00068 0.00063 0.00186 A6 0.00020 -0.00150 -0.01066 0.00266 0.00554 D1 0.01320 0.01926 -0.04247 0.02985 0.02866 D2 -0.00752 -0.01075 0.04186 -0.01330 -0.01103 D3 0.01547 0.02056 -0.06334 0.03006 0.02810 D4 -0.00525 -0.00945 0.02098 -0.01309 -0.01159 A1 A2 A3 A4 A5 A1 0.16031 A2 -0.00362 0.15807 A3 -0.00820 -0.00080 0.16573 A4 0.00657 -0.00394 -0.00431 0.15598 A5 0.00155 0.00145 -0.00197 0.01105 0.16435 A6 0.00558 -0.00384 -0.00637 0.00035 0.00597 D1 -0.02363 0.00687 0.02128 0.00380 -0.01124 D2 0.00389 0.00216 -0.00395 0.00588 0.00090 D3 -0.01800 0.00247 0.01377 0.00281 0.00011 D4 0.00952 -0.00224 -0.01146 0.00489 0.01226 A6 D1 D2 D3 D4 A6 0.15459 D1 -0.02778 0.02658 D2 0.01458 -0.01311 0.01135 D3 -0.02809 0.02049 -0.01315 0.02539 D4 0.01427 -0.01690 0.00901 -0.01055 0.01766 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00853 0.10681 0.14795 0.16065 Eigenvalues --- 0.16518 0.18285 0.26193 0.26237 0.34709 Eigenvalues --- 0.47678 0.51643 RFO step: Lambda=-2.29649270D-02 EMin= 1.67882642D-03 Quartic linear search produced a step of -0.13033. Iteration 1 RMS(Cart)= 0.07209395 RMS(Int)= 0.09450348 Iteration 2 RMS(Cart)= 0.05729488 RMS(Int)= 0.02662920 Iteration 3 RMS(Cart)= 0.01467823 RMS(Int)= 0.01889947 Iteration 4 RMS(Cart)= 0.00036532 RMS(Int)= 0.01889435 Iteration 5 RMS(Cart)= 0.00000904 RMS(Int)= 0.01889435 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.01889435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31207 -0.00879 -0.00281 -0.01154 -0.01434 2.29773 R2 2.33505 -0.01248 -0.00338 -0.01331 -0.01669 2.31837 R3 2.63648 0.03654 0.00796 0.09337 0.10133 2.73781 R4 1.98698 -0.01643 -0.00325 -0.00437 -0.00762 1.97936 R5 1.98807 -0.01513 -0.00333 -0.00250 -0.00583 1.98224 A1 1.92927 0.01138 0.00875 0.01991 -0.01394 1.91534 A2 2.10703 0.00136 -0.00183 0.07377 0.03013 2.13715 A3 2.20176 -0.00913 -0.00451 0.05697 0.01072 2.21247 A4 1.91879 0.01093 -0.00193 0.09934 0.09778 2.01657 A5 1.88808 -0.00170 0.00058 -0.05824 -0.05712 1.83095 A6 1.56411 0.02025 0.01323 0.06421 0.07859 1.64270 D1 1.72493 -0.02815 0.03186 -0.54240 -0.50664 1.21829 D2 -2.87559 -0.00197 0.04632 -0.45659 -0.40735 3.00024 D3 -1.76585 -0.01233 0.04349 0.02733 0.06789 -1.69796 D4 -0.08318 0.01386 0.05795 0.11314 0.16718 0.08400 Item Value Threshold Converged? Maximum Force 0.036543 0.000015 NO RMS Force 0.016238 0.000010 NO Maximum Displacement 0.292734 0.000060 NO RMS Displacement 0.130036 0.000040 NO Predicted change in Energy=-1.787254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.490639 -0.228559 -0.116286 2 1 0 -2.148921 0.658257 0.392290 3 1 0 -2.210532 -1.191830 -0.359114 4 7 0 -0.042843 -0.195510 -0.158462 5 1 0 0.438793 -0.321234 0.763133 6 1 0 0.238186 -1.139340 -0.519732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.215907 0.000000 3 H 1.226827 1.997806 0.000000 4 N 1.448787 2.338335 2.394116 0.000000 5 H 2.122421 2.791629 3.006044 1.047434 0.000000 6 H 1.995275 3.124327 2.454541 1.048956 1.534694 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.777724 0.010249 -0.026014 2 1 0 1.490801 -0.974034 0.007699 3 1 0 1.435133 1.007948 0.252400 4 7 0 -0.665050 -0.078050 -0.123942 5 1 0 -1.153919 -0.443863 0.727120 6 1 0 -1.005286 0.905051 0.010445 --------------------------------------------------------------------- Rotational constants (GHZ): 131.4131958 24.8682756 22.3394261 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2488676715 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.40D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 -0.043280 -0.000222 0.007698 Ang= -5.04 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0107121546 A.U. after 13 cycles NFock= 13 Conv=0.25D-09 -V/T= 2.0116 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 5 -0.012848042 0.002361519 0.025825147 2 1 0.011624911 0.000827057 -0.002819085 3 1 0.014540131 0.006561747 -0.014680339 4 7 0.002560413 -0.059192324 0.011103757 5 1 -0.012675873 0.029749225 -0.012423681 6 1 -0.003201540 0.019692775 -0.007005799 ------------------------------------------------------------------- Cartesian Forces: Max 0.059192324 RMS 0.019339223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025056870 RMS 0.013401953 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.01D-02 DEPred=-1.79D-02 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 2.4000D+00 2.0919D+00 Trust test= 5.64D-01 RLast= 6.97D-01 DXMaxT set to 2.09D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25856 R2 -0.00451 0.25599 R3 0.00856 0.01274 0.31531 R4 -0.00731 -0.00923 0.02951 0.46320 R5 -0.00730 -0.00933 0.02429 -0.01462 0.46179 A1 0.00568 0.00716 -0.03081 0.01123 0.01265 A2 -0.00027 -0.00029 0.01488 0.00038 -0.00060 A3 -0.00450 -0.00562 0.01911 -0.00869 -0.00861 A4 0.00825 0.01092 -0.02599 0.01643 0.01387 A5 0.00074 -0.00087 -0.02227 -0.00183 0.00083 A6 0.01483 0.01956 -0.06262 0.03197 0.03221 D1 0.00259 0.00343 -0.02778 0.00447 0.00690 D2 0.00063 0.00027 -0.01565 -0.00212 0.00082 D3 0.00362 0.00417 0.00516 0.01110 0.00929 D4 0.00166 0.00101 0.01729 0.00451 0.00321 A1 A2 A3 A4 A5 A1 0.15056 A2 -0.00439 0.15995 A3 0.00261 -0.00150 0.15498 A4 -0.00458 -0.00013 0.00430 0.15455 A5 0.00441 -0.00198 -0.00222 0.00550 0.17038 A6 -0.01421 -0.00157 0.01251 -0.01303 0.00458 D1 -0.00516 0.00132 0.00641 0.00799 -0.00347 D2 -0.00200 -0.00144 0.00509 -0.00843 0.00854 D3 -0.00673 0.00514 -0.00015 0.01999 -0.00654 D4 -0.00357 0.00238 -0.00146 0.00357 0.00547 A6 D1 D2 D3 D4 A6 0.12196 D1 -0.00411 0.01691 D2 -0.00356 0.00938 0.01287 D3 -0.00171 -0.00728 -0.00922 0.01400 D4 -0.00116 -0.01251 -0.00803 0.00976 0.01654 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.02600 0.05011 0.13754 0.16015 Eigenvalues --- 0.16320 0.16764 0.25358 0.26197 0.32660 Eigenvalues --- 0.46091 0.47744 RFO step: Lambda=-2.60422696D-02 EMin= 2.13017937D-03 Quartic linear search produced a step of -0.10125. Iteration 1 RMS(Cart)= 0.08499713 RMS(Int)= 0.06186758 Iteration 2 RMS(Cart)= 0.04409089 RMS(Int)= 0.00962967 Iteration 3 RMS(Cart)= 0.00260444 RMS(Int)= 0.00927002 Iteration 4 RMS(Cart)= 0.00001840 RMS(Int)= 0.00927000 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00927000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29773 -0.00687 0.00145 -0.04650 -0.04505 2.25268 R2 2.31837 -0.01078 0.00169 -0.06744 -0.06575 2.25262 R3 2.73781 -0.01329 -0.01026 0.07171 0.06145 2.79926 R4 1.97936 -0.02033 0.00077 -0.06289 -0.06211 1.91725 R5 1.98224 -0.01616 0.00059 -0.05650 -0.05590 1.92633 A1 1.91534 0.01651 0.00141 0.12608 0.12152 2.03686 A2 2.13715 -0.00566 -0.00305 -0.00607 -0.01507 2.12208 A3 2.21247 -0.00888 -0.00109 -0.08332 -0.09036 2.12212 A4 2.01657 -0.00115 -0.00990 0.14037 0.11743 2.13400 A5 1.83095 0.01077 0.00578 0.04333 0.03342 1.86437 A6 1.64270 0.01600 -0.00796 0.28294 0.25224 1.89493 D1 1.21829 -0.01104 0.05130 -0.20678 -0.16354 1.05475 D2 3.00024 0.01313 0.04125 0.20048 0.24944 -3.03350 D3 -1.69796 -0.02506 -0.00687 -0.44663 -0.46121 -2.15916 D4 0.08400 -0.00089 -0.01693 -0.03936 -0.04823 0.03576 Item Value Threshold Converged? Maximum Force 0.025057 0.000015 NO RMS Force 0.013402 0.000010 NO Maximum Displacement 0.230090 0.000060 NO RMS Displacement 0.123139 0.000040 NO Predicted change in Energy=-1.913561D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.540564 -0.271321 -0.027861 2 1 0 -2.133509 0.678731 0.380607 3 1 0 -2.197290 -1.168850 -0.456926 4 7 0 -0.060508 -0.297549 -0.082672 5 1 0 0.514110 -0.199476 0.747711 6 1 0 0.201804 -1.159751 -0.559031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.192069 0.000000 3 H 1.192033 2.029553 0.000000 4 N 1.481303 2.337752 2.337748 0.000000 5 H 2.197353 2.813521 3.121302 1.014564 0.000000 6 H 2.026647 3.117150 2.401283 1.019372 1.651436 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.808666 -0.006162 0.021233 2 1 0 1.471212 -0.986221 -0.125551 3 1 0 1.396088 1.016876 0.192319 4 7 0 -0.667729 -0.043365 -0.093361 5 1 0 -1.243836 -0.617210 0.513387 6 1 0 -0.992693 0.920922 -0.032797 --------------------------------------------------------------------- Rotational constants (GHZ): 136.4109367 24.5580404 21.5619812 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2351143497 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.45D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999330 -0.036228 0.004624 0.002546 Ang= -4.20 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0267778145 A.U. after 13 cycles NFock= 13 Conv=0.32D-09 -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 5 0.033594607 0.010865986 0.002702320 2 1 0.003346411 0.000885084 0.008453987 3 1 0.003816853 -0.001637722 -0.009043624 4 7 -0.046581017 -0.026389948 -0.003147237 5 1 -0.001723469 0.013745186 -0.003630742 6 1 0.007546615 0.002531414 0.004665295 ------------------------------------------------------------------- Cartesian Forces: Max 0.046581017 RMS 0.015990956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040466233 RMS 0.012379042 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.61D-02 DEPred=-1.91D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 3.5182D+00 1.9507D+00 Trust test= 8.40D-01 RLast= 6.50D-01 DXMaxT set to 2.09D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25974 R2 -0.00294 0.25802 R3 -0.00895 -0.01385 0.34024 R4 -0.00814 -0.01110 -0.01241 0.45127 R5 -0.00810 -0.01105 -0.00869 -0.02444 0.45372 A1 0.00808 0.01120 -0.00722 0.02322 0.02236 A2 -0.00116 -0.00179 0.00547 -0.00421 -0.00432 A3 -0.00627 -0.00850 0.00892 -0.01588 -0.01440 A4 0.00644 0.00810 -0.02756 0.01112 0.00965 A5 0.00788 0.01021 -0.01627 0.01900 0.01738 A6 0.01459 0.01977 -0.02222 0.04065 0.03945 D1 0.00190 0.00237 -0.02703 0.00275 0.00555 D2 -0.00466 -0.00752 0.00766 -0.01113 -0.00611 D3 0.00553 0.00674 -0.02001 0.01048 0.00859 D4 -0.00102 -0.00315 0.01469 -0.00340 -0.00307 A1 A2 A3 A4 A5 A1 0.14050 A2 -0.00050 0.15845 A3 0.00822 -0.00368 0.15197 A4 -0.00109 -0.00151 0.00260 0.15389 A5 -0.00929 0.00341 0.00445 0.00811 0.16022 A6 -0.02401 0.00216 0.01861 -0.00819 -0.01444 D1 -0.00416 0.00092 0.00596 0.00790 -0.00312 D2 0.00113 -0.00276 0.00447 -0.00699 0.00282 D3 -0.00363 0.00400 -0.00253 0.01743 0.00351 D4 0.00166 0.00032 -0.00402 0.00255 0.00945 A6 D1 D2 D3 D4 A6 0.11622 D1 -0.00247 0.01693 D2 0.00615 0.01024 0.02361 D3 -0.00258 -0.00827 -0.01703 0.01704 D4 0.00604 -0.01266 -0.00596 0.00599 0.01498 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.03961 0.04686 0.12142 0.15053 Eigenvalues --- 0.16073 0.16743 0.25384 0.26195 0.34490 Eigenvalues --- 0.43798 0.47705 RFO step: Lambda=-2.19323139D-02 EMin= 1.57718211D-03 Quartic linear search produced a step of 0.31150. Iteration 1 RMS(Cart)= 0.10078581 RMS(Int)= 0.12013630 Iteration 2 RMS(Cart)= 0.06586241 RMS(Int)= 0.03833343 Iteration 3 RMS(Cart)= 0.02807675 RMS(Int)= 0.01164689 Iteration 4 RMS(Cart)= 0.00111849 RMS(Int)= 0.01158593 Iteration 5 RMS(Cart)= 0.00001426 RMS(Int)= 0.01158592 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.01158592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25268 0.00194 -0.01403 0.01148 -0.00255 2.25014 R2 2.25262 0.00239 -0.02048 0.01107 -0.00941 2.24321 R3 2.79926 -0.04047 0.01914 -0.16528 -0.14614 2.65312 R4 1.91725 -0.00262 -0.01935 -0.00230 -0.02165 1.89560 R5 1.92633 -0.00238 -0.01741 0.00146 -0.01595 1.91038 A1 2.03686 0.00834 0.03785 0.01814 0.05163 2.08849 A2 2.12208 -0.00234 -0.00470 0.00118 -0.00783 2.11425 A3 2.12212 -0.00603 -0.02815 -0.01814 -0.05061 2.07151 A4 2.13400 -0.00214 0.03658 0.03938 0.05381 2.18781 A5 1.86437 0.01473 0.01041 0.12458 0.11164 1.97601 A6 1.89493 -0.00202 0.07857 0.00997 0.06118 1.95611 D1 1.05475 -0.01201 -0.05094 -0.44967 -0.50743 0.54732 D2 -3.03350 -0.00203 0.07770 -0.27863 -0.19464 3.05504 D3 -2.15916 -0.01220 -0.14367 -0.42888 -0.57883 -2.73800 D4 0.03576 -0.00223 -0.01502 -0.25784 -0.26604 -0.23028 Item Value Threshold Converged? Maximum Force 0.040466 0.000015 NO RMS Force 0.012379 0.000010 NO Maximum Displacement 0.344994 0.000060 NO RMS Displacement 0.180392 0.000040 NO Predicted change in Energy=-1.852557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.532241 -0.297228 -0.008724 2 1 0 -2.071741 0.633462 0.501738 3 1 0 -2.176131 -1.090819 -0.612645 4 7 0 -0.132035 -0.386567 -0.059440 5 1 0 0.498396 -0.016912 0.627683 6 1 0 0.197796 -1.260153 -0.446785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.190721 0.000000 3 H 1.187055 2.055697 0.000000 4 N 1.403969 2.262264 2.231666 0.000000 5 H 2.146411 2.654139 3.137639 1.003108 0.000000 6 H 2.027844 3.104235 2.385731 1.010929 1.670476 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.776709 -0.008281 0.028647 2 1 0 1.404134 -1.017367 -0.048157 3 1 0 1.341898 1.035535 0.039082 4 7 0 -0.624035 -0.015348 -0.066209 5 1 0 -1.222422 -0.761834 0.235316 6 1 0 -1.038909 0.892504 0.093982 --------------------------------------------------------------------- Rotational constants (GHZ): 138.7972861 27.1368140 22.9595242 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1692751891 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.27D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.018699 0.001757 -0.003329 Ang= -2.19 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0429229913 A.U. after 12 cycles NFock= 12 Conv=0.70D-09 -V/T= 2.0097 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 5 0.004201565 0.013168201 -0.005023229 2 1 0.000526500 0.000130464 0.006399222 3 1 -0.001094172 -0.003836635 -0.002644345 4 7 -0.014300796 -0.021057924 0.001642928 5 1 0.002908803 0.009997963 0.000680743 6 1 0.007758100 0.001597931 -0.001055318 ------------------------------------------------------------------- Cartesian Forces: Max 0.021057924 RMS 0.007830952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012567042 RMS 0.005218126 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.61D-02 DEPred=-1.85D-02 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-01 DXNew= 3.5182D+00 2.5942D+00 Trust test= 8.72D-01 RLast= 8.65D-01 DXMaxT set to 2.59D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25968 R2 -0.00296 0.25819 R3 -0.00326 -0.00362 0.27634 R4 -0.00722 -0.00922 -0.01134 0.45360 R5 -0.00743 -0.00989 -0.01839 -0.02472 0.45233 A1 0.00693 0.00932 0.01512 0.02478 0.02539 A2 -0.00071 -0.00117 -0.00893 -0.00589 -0.00614 A3 -0.00518 -0.00671 -0.01194 -0.01730 -0.01723 A4 0.00647 0.00789 -0.04088 0.00868 0.00814 A5 0.00611 0.00788 0.04648 0.02673 0.02524 A6 0.01408 0.01912 -0.00340 0.04302 0.04180 D1 0.00192 0.00261 -0.01756 0.00459 0.00661 D2 -0.00472 -0.00747 0.01645 -0.00961 -0.00509 D3 0.00593 0.00793 -0.00179 0.01484 0.01047 D4 -0.00070 -0.00216 0.03222 0.00064 -0.00123 A1 A2 A3 A4 A5 A1 0.13428 A2 0.00296 0.15678 A3 0.01406 -0.00693 0.14649 A4 0.00138 -0.00232 0.00026 0.15414 A5 -0.02400 0.01036 0.01832 0.01120 0.13152 A6 -0.02837 0.00420 0.02274 -0.00732 -0.02286 D1 -0.00583 0.00142 0.00755 0.00760 -0.00494 D2 -0.00057 -0.00214 0.00609 -0.00704 0.00041 D3 -0.00616 0.00429 -0.00010 0.01592 0.00310 D4 -0.00091 0.00073 -0.00156 0.00128 0.00846 A6 D1 D2 D3 D4 A6 0.11375 D1 -0.00298 0.01722 D2 0.00546 0.01036 0.02358 D3 -0.00261 -0.00700 -0.01623 0.02113 D4 0.00583 -0.01157 -0.00531 0.00960 0.01817 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00616 0.02084 0.04771 0.08268 0.13284 Eigenvalues --- 0.16016 0.16391 0.25720 0.26200 0.30514 Eigenvalues --- 0.43950 0.47788 RFO step: Lambda=-4.26328468D-03 EMin= 6.15790828D-03 Quartic linear search produced a step of 0.32900. Iteration 1 RMS(Cart)= 0.06686032 RMS(Int)= 0.03254833 Iteration 2 RMS(Cart)= 0.02133211 RMS(Int)= 0.01106340 Iteration 3 RMS(Cart)= 0.00063893 RMS(Int)= 0.01104768 Iteration 4 RMS(Cart)= 0.00000327 RMS(Int)= 0.01104768 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.01104768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25014 0.00261 -0.00084 0.00985 0.00901 2.25915 R2 2.24321 0.00450 -0.00310 0.02013 0.01704 2.26024 R3 2.65312 -0.00307 -0.04808 -0.02864 -0.07672 2.57639 R4 1.89560 0.00598 -0.00712 0.01175 0.00463 1.90023 R5 1.91038 0.00155 -0.00525 -0.00005 -0.00530 1.90508 A1 2.08849 0.00286 0.01699 0.03125 0.04605 2.13454 A2 2.11425 -0.00147 -0.00258 -0.01126 -0.01602 2.09823 A3 2.07151 -0.00078 -0.01665 -0.00255 -0.02139 2.05012 A4 2.18781 -0.00483 0.01770 -0.01400 -0.02039 2.16742 A5 1.97601 0.01257 0.03673 0.11865 0.13122 2.10724 A6 1.95611 -0.00247 0.02013 0.02621 0.02138 1.97749 D1 0.54732 -0.00970 -0.16694 -0.15691 -0.32657 0.22075 D2 3.05504 -0.00064 -0.06404 0.08552 0.02415 3.07919 D3 -2.73800 -0.00451 -0.19043 -0.01480 -0.20791 -2.94591 D4 -0.23028 0.00455 -0.08753 0.22762 0.14282 -0.08746 Item Value Threshold Converged? Maximum Force 0.012567 0.000015 NO RMS Force 0.005218 0.000010 NO Maximum Displacement 0.137008 0.000060 NO RMS Displacement 0.075014 0.000040 NO Predicted change in Energy=-4.552756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.529642 -0.289364 -0.026032 2 1 0 -2.023587 0.639621 0.541594 3 1 0 -2.180816 -1.083289 -0.639415 4 7 0 -0.176910 -0.459068 -0.016397 5 1 0 0.451025 0.041753 0.588602 6 1 0 0.243972 -1.267870 -0.446524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195490 0.000000 3 H 1.196070 2.094737 0.000000 4 N 1.363369 2.220065 2.189393 0.000000 5 H 2.100109 2.546244 3.114536 1.005559 0.000000 6 H 2.068814 3.123575 2.439441 1.008123 1.682103 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.762419 -0.002424 0.006997 2 1 0 1.367851 -1.033040 -0.014871 3 1 0 1.310492 1.060341 0.033985 4 7 0 -0.600463 -0.006287 -0.029251 5 1 0 -1.166963 -0.825682 0.107928 6 1 0 -1.120234 0.854508 0.042731 --------------------------------------------------------------------- Rotational constants (GHZ): 138.1827663 28.5142351 23.6926290 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.5989419920 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.20D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.004082 0.000440 -0.007286 Ang= -0.96 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0466110947 A.U. after 12 cycles NFock= 12 Conv=0.30D-09 -V/T= 2.0090 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 5 -0.024592623 0.003964431 -0.002741022 2 1 -0.000236197 -0.000740848 0.001354944 3 1 -0.002130536 0.001495927 -0.000776085 4 7 0.021206421 -0.009365993 0.003764153 5 1 0.002848070 0.004878619 -0.000867424 6 1 0.002904865 -0.000232136 -0.000734566 ------------------------------------------------------------------- Cartesian Forces: Max 0.024592623 RMS 0.008270249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027351768 RMS 0.007404210 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.69D-03 DEPred=-4.55D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 4.3629D+00 1.3352D+00 Trust test= 8.10D-01 RLast= 4.45D-01 DXMaxT set to 2.59D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25983 R2 -0.00291 0.25790 R3 -0.01350 -0.01991 0.41359 R4 -0.00795 -0.01082 -0.01993 0.45104 R5 -0.00738 -0.00976 -0.01781 -0.02453 0.45232 A1 0.00700 0.00900 -0.00407 0.02292 0.02553 A2 -0.00010 -0.00005 -0.01038 -0.00468 -0.00623 A3 -0.00623 -0.00827 0.00661 -0.01770 -0.01721 A4 0.00668 0.00868 -0.02506 0.01083 0.00797 A5 0.00416 0.00330 0.01031 0.01853 0.02586 A6 0.01331 0.01777 0.00232 0.04188 0.04188 D1 0.00188 0.00312 0.00726 0.00711 0.00641 D2 -0.00461 -0.00714 0.02149 -0.00883 -0.00515 D3 0.00599 0.00813 0.00249 0.01541 0.01043 D4 -0.00050 -0.00213 0.01672 -0.00053 -0.00114 A1 A2 A3 A4 A5 A1 0.13394 A2 0.00426 0.15639 A3 0.01221 -0.00740 0.14881 A4 0.00227 -0.00362 0.00163 0.15277 A5 -0.02929 0.01451 0.01600 0.01767 0.10564 A6 -0.02995 0.00442 0.02370 -0.00586 -0.02702 D1 -0.00527 -0.00031 0.00991 0.00632 0.00230 D2 -0.00019 -0.00259 0.00650 -0.00758 0.00280 D3 -0.00594 0.00394 0.00027 0.01557 0.00480 D4 -0.00086 0.00166 -0.00313 0.00167 0.00529 A6 D1 D2 D3 D4 A6 0.11379 D1 -0.00091 0.01634 D2 0.00595 0.00982 0.02337 D3 -0.00222 -0.00733 -0.01637 0.02104 D4 0.00464 -0.01155 -0.00512 0.00970 0.01843 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00468 0.01734 0.04767 0.08449 0.12544 Eigenvalues --- 0.16016 0.16509 0.25417 0.26194 0.40601 Eigenvalues --- 0.45450 0.47641 RFO step: Lambda=-5.73409124D-03 EMin= 4.67826231D-03 Quartic linear search produced a step of 0.03710. Iteration 1 RMS(Cart)= 0.09717485 RMS(Int)= 0.06935094 Iteration 2 RMS(Cart)= 0.04867660 RMS(Int)= 0.00601560 Iteration 3 RMS(Cart)= 0.00309738 RMS(Int)= 0.00508970 Iteration 4 RMS(Cart)= 0.00000795 RMS(Int)= 0.00508970 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00508970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25915 0.00017 0.00033 0.01888 0.01922 2.27836 R2 2.26024 0.00056 0.00063 0.02727 0.02790 2.28815 R3 2.57639 0.02735 -0.00285 0.09494 0.09210 2.66849 R4 1.90023 0.00369 0.00017 0.03702 0.03719 1.93742 R5 1.90508 0.00171 -0.00020 0.02937 0.02917 1.93425 A1 2.13454 -0.00178 0.00171 -0.06952 -0.06795 2.06660 A2 2.09823 -0.00165 -0.00059 0.00779 0.00706 2.10529 A3 2.05012 0.00343 -0.00079 0.06209 0.06116 2.11128 A4 2.16742 -0.00093 -0.00076 0.07116 0.05902 2.22644 A5 2.10724 0.00324 0.00487 0.02064 0.01413 2.12137 A6 1.97749 -0.00130 0.00079 -0.03154 -0.04213 1.93536 D1 0.22075 -0.00369 -0.01212 -0.38824 -0.40038 -0.17963 D2 3.07919 0.00062 0.00090 -0.12414 -0.12322 2.95597 D3 -2.94591 -0.00346 -0.00771 -0.37308 -0.38082 2.95646 D4 -0.08746 0.00085 0.00530 -0.10899 -0.10366 -0.19112 Item Value Threshold Converged? Maximum Force 0.027352 0.000015 NO RMS Force 0.007404 0.000010 NO Maximum Displacement 0.216738 0.000060 NO RMS Displacement 0.134948 0.000040 NO Predicted change in Energy=-3.976171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.553995 -0.297982 -0.030080 2 1 0 -2.083820 0.581183 0.602350 3 1 0 -2.247023 -1.001813 -0.730406 4 7 0 -0.157502 -0.494632 0.041881 5 1 0 0.539009 0.121275 0.473910 6 1 0 0.287375 -1.326249 -0.355826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.205659 0.000000 3 H 1.210835 2.075752 0.000000 4 N 1.412106 2.276446 2.284678 0.000000 5 H 2.193273 2.665942 3.236305 1.025240 0.000000 6 H 2.134031 3.190449 2.582390 1.023559 1.687337 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.789512 -0.004896 0.000527 2 1 0 1.402016 -1.040735 0.074622 3 1 0 1.414222 1.029369 -0.077916 4 7 0 -0.622591 -0.002737 -0.001077 5 1 0 -1.248781 -0.809637 -0.090053 6 1 0 -1.156880 0.864640 0.098248 --------------------------------------------------------------------- Rotational constants (GHZ): 140.2459389 26.2780530 22.1889029 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.7238749905 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.34D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000248 0.000141 0.006903 Ang= 0.79 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0451623633 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0115 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 5 0.006497269 0.002168126 0.001652368 2 1 0.005339857 0.000066994 -0.003904948 3 1 0.007186542 -0.000912556 0.005766762 4 7 0.001199910 -0.005585909 -0.002934928 5 1 -0.014644718 -0.006556359 -0.000159461 6 1 -0.005578860 0.010819705 -0.000419793 ------------------------------------------------------------------- Cartesian Forces: Max 0.014644718 RMS 0.005898439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018808238 RMS 0.007914243 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.45D-03 DEPred=-3.98D-03 R=-3.64D-01 Trust test=-3.64D-01 RLast= 5.97D-01 DXMaxT set to 1.30D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26132 R2 -0.00042 0.26201 R3 0.00350 0.00496 0.36169 R4 -0.00193 -0.00116 0.01934 0.47189 R5 -0.00310 -0.00275 0.02024 -0.00850 0.46416 A1 0.00433 0.00472 -0.02099 0.01372 0.01843 A2 -0.00030 -0.00008 0.00758 -0.00304 -0.00589 A3 -0.00346 -0.00393 0.01746 -0.00896 -0.01014 A4 0.00882 0.01218 -0.00677 0.01877 0.01387 A5 0.00485 0.00375 -0.03009 0.01552 0.02571 A6 0.01130 0.01422 -0.03277 0.03227 0.03554 D1 -0.00056 -0.00078 -0.00831 -0.00129 -0.00006 D2 -0.00563 -0.00895 0.00348 -0.01375 -0.00839 D3 0.00353 0.00418 -0.01353 0.00690 0.00388 D4 -0.00155 -0.00399 -0.00174 -0.00556 -0.00445 A1 A2 A3 A4 A5 A1 0.13800 A2 0.00348 0.15477 A3 0.00837 -0.00605 0.15222 A4 -0.00124 -0.00339 0.00510 0.15570 A5 -0.02784 0.01837 0.01319 0.01744 0.09650 A6 -0.02565 0.00567 0.01892 -0.00907 -0.03032 D1 -0.00157 -0.00100 0.00640 0.00312 0.00358 D2 0.00201 -0.00194 0.00405 -0.00922 0.00109 D3 -0.00218 0.00327 -0.00329 0.01233 0.00603 D4 0.00139 0.00233 -0.00564 -0.00001 0.00354 A6 D1 D2 D3 D4 A6 0.11593 D1 0.00300 0.01973 D2 0.00704 0.01182 0.02392 D3 0.00171 -0.00390 -0.01436 0.02452 D4 0.00575 -0.00950 -0.00455 0.01176 0.01901 ITU= -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61798. Iteration 1 RMS(Cart)= 0.07326654 RMS(Int)= 0.01683341 Iteration 2 RMS(Cart)= 0.01179687 RMS(Int)= 0.00111204 Iteration 3 RMS(Cart)= 0.00019786 RMS(Int)= 0.00109385 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27836 -0.00435 -0.01188 0.00000 -0.01188 2.26649 R2 2.28815 -0.00692 -0.01724 0.00000 -0.01724 2.27090 R3 2.66849 -0.01881 -0.05692 0.00000 -0.05692 2.61158 R4 1.93742 -0.01395 -0.02298 0.00000 -0.02298 1.91444 R5 1.93425 -0.01105 -0.01803 0.00000 -0.01803 1.91622 A1 2.06660 0.00605 0.04199 0.00000 0.04200 2.10860 A2 2.10529 -0.00152 -0.00436 0.00000 -0.00435 2.10094 A3 2.11128 -0.00454 -0.03780 0.00000 -0.03778 2.07350 A4 2.22644 -0.00731 -0.03647 0.00000 -0.03405 2.19239 A5 2.12137 0.00222 -0.00873 0.00000 -0.00630 2.11507 A6 1.93536 0.00509 0.02603 0.00000 0.02849 1.96386 D1 -0.17963 0.00345 0.24743 0.00000 0.24759 0.06796 D2 2.95597 0.00388 0.07615 0.00000 0.07598 3.03196 D3 2.95646 0.00375 0.23534 0.00000 0.23551 -3.09122 D4 -0.19112 0.00418 0.06406 0.00000 0.06390 -0.12723 Item Value Threshold Converged? Maximum Force 0.018808 0.000015 NO RMS Force 0.007914 0.000010 NO Maximum Displacement 0.138357 0.000060 NO RMS Displacement 0.082818 0.000040 NO Predicted change in Energy=-8.251600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.539488 -0.293260 -0.027904 2 1 0 -2.045041 0.617954 0.565901 3 1 0 -2.208704 -1.052784 -0.675500 4 7 0 -0.169837 -0.474558 0.004913 5 1 0 0.485307 0.076004 0.547125 6 1 0 0.261806 -1.291573 -0.412706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.199374 0.000000 3 H 1.201710 2.087877 0.000000 4 N 1.381988 2.241579 2.225823 0.000000 5 H 2.137010 2.587803 3.166492 1.013078 0.000000 6 H 2.095080 3.150477 2.495896 1.014019 1.685674 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.772994 -0.003932 0.004581 2 1 0 1.379011 -1.038837 0.019249 3 1 0 1.352586 1.048681 -0.009008 4 7 0 -0.608803 -0.003532 -0.018364 5 1 0 -1.199895 -0.824786 0.031413 6 1 0 -1.135047 0.859325 0.063990 --------------------------------------------------------------------- Rotational constants (GHZ): 139.0054854 27.6416235 23.0770164 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2558591337 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.25D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000095 0.000071 0.003072 Ang= -0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000187 -0.000064 -0.003840 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0476835906 A.U. after 9 cycles NFock= 9 Conv=0.84D-09 -V/T= 2.0101 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 5 -0.010778998 0.003059167 -0.001103224 2 1 0.001906613 -0.000537813 -0.000869274 3 1 0.001751399 0.000783393 0.001879615 4 7 0.011594513 -0.007702849 0.002015785 5 1 -0.004116027 0.000097615 -0.001472016 6 1 -0.000357499 0.004300488 -0.000450886 ------------------------------------------------------------------- Cartesian Forces: Max 0.011594513 RMS 0.004560884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007493171 RMS 0.002906526 Search for a local minimum. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26120 R2 -0.00055 0.26192 R3 0.00428 0.00693 0.38868 R4 -0.00230 -0.00151 0.02316 0.47077 R5 -0.00342 -0.00308 0.02262 -0.00949 0.46330 A1 0.00453 0.00494 -0.02239 0.01436 0.01898 A2 -0.00041 -0.00027 0.00648 -0.00347 -0.00621 A3 -0.00356 -0.00399 0.01986 -0.00924 -0.01042 A4 0.00870 0.01210 -0.00450 0.01844 0.01355 A5 0.00444 0.00310 -0.03348 0.01398 0.02455 A6 0.01126 0.01408 -0.03538 0.03203 0.03542 D1 -0.00064 -0.00102 -0.01209 -0.00174 -0.00033 D2 -0.00548 -0.00875 0.00365 -0.01324 -0.00798 D3 0.00340 0.00388 -0.01771 0.00629 0.00350 D4 -0.00144 -0.00385 -0.00196 -0.00520 -0.00415 A1 A2 A3 A4 A5 A1 0.13764 A2 0.00368 0.15477 A3 0.00856 -0.00625 0.15221 A4 -0.00103 -0.00359 0.00507 0.15566 A5 -0.02712 0.01833 0.01250 0.01674 0.09624 A6 -0.02558 0.00580 0.01874 -0.00923 -0.02990 D1 -0.00141 -0.00083 0.00610 0.00283 0.00412 D2 0.00175 -0.00187 0.00425 -0.00901 0.00139 D3 -0.00195 0.00344 -0.00367 0.01197 0.00655 D4 0.00121 0.00240 -0.00552 0.00013 0.00382 A6 D1 D2 D3 D4 A6 0.11618 D1 0.00336 0.02025 D2 0.00698 0.01177 0.02378 D3 0.00212 -0.00331 -0.01438 0.02516 D4 0.00574 -0.00949 -0.00467 0.01179 0.01892 ITU= 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01542 0.01719 0.04772 0.09028 0.12858 Eigenvalues --- 0.16123 0.16473 0.26169 0.26290 0.38561 Eigenvalues --- 0.47007 0.47878 RFO step: Lambda=-9.63610980D-04 EMin= 1.54166388D-02 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.03184849 RMS(Int)= 0.00145812 Iteration 2 RMS(Cart)= 0.00133027 RMS(Int)= 0.00054941 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00054941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26649 -0.00164 0.00000 -0.00527 -0.00527 2.26122 R2 2.27090 -0.00248 0.00000 -0.00631 -0.00631 2.26459 R3 2.61158 0.00749 0.00001 0.02545 0.02546 2.63704 R4 1.91444 -0.00340 0.00000 -0.00698 -0.00698 1.90746 R5 1.91622 -0.00343 0.00000 -0.00981 -0.00980 1.90642 A1 2.10860 0.00139 -0.00001 0.02484 0.02474 2.13334 A2 2.10094 -0.00153 0.00000 -0.01833 -0.01843 2.08252 A3 2.07350 0.00014 0.00001 -0.00611 -0.00620 2.06730 A4 2.19239 -0.00391 0.00001 -0.03458 -0.03579 2.15660 A5 2.11507 0.00305 0.00000 0.03763 0.03641 2.15147 A6 1.96386 0.00117 0.00000 0.01019 0.00896 1.97282 D1 0.06796 -0.00066 -0.00005 -0.02226 -0.02235 0.04561 D2 3.03196 0.00180 -0.00002 0.07736 0.07738 3.10934 D3 -3.09122 -0.00038 -0.00005 0.00374 0.00366 -3.08757 D4 -0.12723 0.00208 -0.00001 0.10336 0.10338 -0.02385 Item Value Threshold Converged? Maximum Force 0.007493 0.000015 NO RMS Force 0.002907 0.000010 NO Maximum Displacement 0.052084 0.000060 NO RMS Displacement 0.031926 0.000040 NO Predicted change in Energy=-4.840557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.549848 -0.292116 -0.032777 2 1 0 -2.025127 0.634318 0.556837 3 1 0 -2.219966 -1.060952 -0.662004 4 7 0 -0.170597 -0.498405 0.016382 5 1 0 0.460213 0.073396 0.558581 6 1 0 0.289368 -1.274458 -0.435191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.196585 0.000000 3 H 1.198370 2.097016 0.000000 4 N 1.395459 2.239293 2.230825 0.000000 5 H 2.126887 2.547852 3.155935 1.009384 0.000000 6 H 2.123592 3.159815 2.528593 1.008833 1.683294 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.782128 -0.000713 -0.000480 2 1 0 1.368207 -1.043938 0.002640 3 1 0 1.352772 1.053002 0.011433 4 7 0 -0.613311 -0.000908 -0.007922 5 1 0 -1.171445 -0.841199 0.027448 6 1 0 -1.167002 0.842052 0.016334 --------------------------------------------------------------------- Rotational constants (GHZ): 138.6321179 27.3404814 22.8405875 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1566810948 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.27D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000397 0.000005 -0.002516 Ang= -0.29 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0481437699 A.U. after 10 cycles NFock= 10 Conv=0.64D-09 -V/T= 2.0102 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 5 0.002936207 -0.001994753 -0.000234769 2 1 0.000427518 -0.000404371 -0.000427988 3 1 0.000278966 0.001492452 0.000297819 4 7 -0.002878187 0.000194994 0.001665356 5 1 -0.000431100 0.001024640 -0.000552330 6 1 -0.000333403 -0.000312962 -0.000748088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002936207 RMS 0.001268941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003721556 RMS 0.001182227 Search for a local minimum. Step number 12 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 12 DE= -4.60D-04 DEPred=-4.84D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.1815D+00 4.4218D-01 Trust test= 9.51D-01 RLast= 1.47D-01 DXMaxT set to 1.30D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25986 R2 -0.00268 0.25860 R3 0.01112 0.02028 0.47799 R4 -0.00364 -0.00406 0.01870 0.47176 R5 -0.00494 -0.00607 0.01032 -0.00815 0.46562 A1 0.00487 0.00573 -0.01667 0.01324 0.01752 A2 -0.00189 -0.00264 0.01157 -0.00492 -0.00763 A3 -0.00222 -0.00211 0.00755 -0.00631 -0.00713 A4 0.00277 0.00267 0.01828 0.01165 0.00667 A5 0.00399 0.00342 0.01293 0.00975 0.01744 A6 0.00923 0.01113 -0.01944 0.02849 0.03144 D1 -0.00201 -0.00318 -0.00847 -0.00325 -0.00166 D2 -0.00385 -0.00614 -0.00302 -0.01174 -0.00639 D3 0.00180 0.00166 -0.00022 0.00322 -0.00023 D4 -0.00004 -0.00130 0.00523 -0.00528 -0.00496 A1 A2 A3 A4 A5 A1 0.13847 A2 0.00403 0.15320 A3 0.00724 -0.00481 0.15200 A4 0.00090 -0.00974 0.01012 0.13113 A5 -0.02438 0.01682 0.01111 0.01310 0.10868 A6 -0.02412 0.00358 0.01969 -0.01726 -0.02903 D1 -0.00098 -0.00222 0.00723 -0.00234 0.00205 D2 0.00142 -0.00010 0.00255 -0.00193 0.00261 D3 -0.00057 0.00154 -0.00302 0.00544 0.00829 D4 0.00183 0.00367 -0.00770 0.00585 0.00886 A6 D1 D2 D3 D4 A6 0.11410 D1 0.00146 0.01907 D2 0.00953 0.01339 0.02181 D3 0.00052 -0.00507 -0.01229 0.02399 D4 0.00859 -0.00845 -0.00617 0.01448 0.01906 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01097 0.01813 0.04956 0.09027 0.12972 Eigenvalues --- 0.15943 0.16335 0.25602 0.26194 0.45564 Eigenvalues --- 0.47450 0.49601 RFO step: Lambda=-1.68053455D-04 EMin= 1.09733974D-02 Quartic linear search produced a step of -0.03004. Iteration 1 RMS(Cart)= 0.01522998 RMS(Int)= 0.00063072 Iteration 2 RMS(Cart)= 0.00043818 RMS(Int)= 0.00046282 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00046282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26122 -0.00069 0.00016 -0.00189 -0.00173 2.25949 R2 2.26459 -0.00127 0.00019 -0.00362 -0.00343 2.26116 R3 2.63704 -0.00372 -0.00076 -0.00821 -0.00898 2.62806 R4 1.90746 0.00001 0.00021 0.00146 0.00167 1.90913 R5 1.90642 0.00042 0.00029 0.00136 0.00166 1.90807 A1 2.13334 -0.00035 -0.00074 -0.00391 -0.00466 2.12868 A2 2.08252 -0.00068 0.00055 -0.00517 -0.00462 2.07790 A3 2.06730 0.00104 0.00019 0.00912 0.00930 2.07660 A4 2.15660 -0.00049 0.00108 -0.00118 -0.00114 2.15546 A5 2.15147 -0.00034 -0.00109 0.00370 0.00158 2.15305 A6 1.97282 0.00090 -0.00027 0.00309 0.00178 1.97460 D1 0.04561 -0.00038 0.00067 -0.05587 -0.05519 -0.00958 D2 3.10934 0.00070 -0.00232 0.03929 0.03696 -3.13689 D3 -3.08757 -0.00117 -0.00011 -0.05968 -0.05979 3.13583 D4 -0.02385 -0.00010 -0.00311 0.03547 0.03236 0.00852 Item Value Threshold Converged? Maximum Force 0.003722 0.000015 NO RMS Force 0.001182 0.000010 NO Maximum Displacement 0.033855 0.000060 NO RMS Displacement 0.015235 0.000040 NO Predicted change in Energy=-8.669198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.547996 -0.298044 -0.030310 2 1 0 -2.019435 0.631371 0.555831 3 1 0 -2.222627 -1.052985 -0.668023 4 7 0 -0.175263 -0.511353 0.034298 5 1 0 0.458129 0.085072 0.547843 6 1 0 0.291235 -1.272278 -0.437810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195670 0.000000 3 H 1.196554 2.091927 0.000000 4 N 1.390709 2.231319 2.231215 0.000000 5 H 2.122635 2.537091 3.155941 1.010266 0.000000 6 H 2.120839 3.154425 2.533888 1.009710 1.685754 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.779299 -0.000339 -0.000754 2 1 0 1.359720 -1.045679 0.000519 3 1 0 1.359298 1.046247 0.000090 4 7 0 -0.611408 -0.000002 0.001489 5 1 0 -1.169203 -0.842305 -0.003899 6 1 0 -1.166459 0.843447 -0.003364 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9450359 27.4818644 22.9439391 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2112808379 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000002 0.000909 Ang= -0.10 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=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -82.0482211855 A.U. after 10 cycles NFock= 10 Conv=0.47D-09 -V/T= 2.0101 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 5 -0.000365488 -0.000371906 0.000062320 2 1 0.000015716 -0.000003725 -0.000111068 3 1 0.000218653 0.000351395 0.000199861 4 7 0.001626346 0.000231444 -0.000059647 5 1 -0.000958642 -0.000258576 -0.000169056 6 1 -0.000536584 0.000051369 0.000077589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626346 RMS 0.000500708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839616 RMS 0.000335373 Search for a local minimum. Step number 13 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 12 13 DE= -7.74D-05 DEPred=-8.67D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 2.1815D+00 2.8887D-01 Trust test= 8.93D-01 RLast= 9.63D-02 DXMaxT set to 1.30D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25879 R2 -0.00586 0.25149 R3 0.00898 0.01342 0.45808 R4 -0.00759 -0.00989 0.00628 0.47202 R5 -0.00650 -0.00831 0.00444 -0.00769 0.46606 A1 0.00474 0.00538 -0.01502 0.01295 0.01736 A2 -0.00265 -0.00540 0.01169 -0.00877 -0.00914 A3 -0.00131 0.00104 0.00629 -0.00195 -0.00530 A4 0.00031 -0.00248 0.00499 0.00509 0.00312 A5 0.00335 0.00315 0.00161 0.00773 0.01533 A6 0.01281 0.01767 -0.01936 0.02819 0.03002 D1 -0.00162 -0.00370 -0.00504 -0.00595 -0.00285 D2 -0.00321 -0.00347 -0.00201 -0.00743 -0.00462 D3 0.00086 -0.00193 0.00084 -0.00236 -0.00263 D4 -0.00073 -0.00170 0.00386 -0.00384 -0.00441 A1 A2 A3 A4 A5 A1 0.13837 A2 0.00378 0.15263 A3 0.00750 -0.00405 0.15113 A4 0.00216 -0.01102 0.01020 0.12658 A5 -0.02243 0.01718 0.00886 0.01167 0.10745 A6 -0.02209 0.00797 0.01324 -0.01325 -0.03054 D1 -0.00107 -0.00175 0.00672 -0.00113 0.00345 D2 0.00151 0.00020 0.00218 0.00000 0.00320 D3 -0.00074 0.00088 -0.00235 0.00498 0.01025 D4 0.00183 0.00283 -0.00688 0.00611 0.01001 A6 D1 D2 D3 D4 A6 0.10942 D1 0.00511 0.02002 D2 0.00577 0.01259 0.02169 D3 0.00777 -0.00420 -0.01204 0.02353 D4 0.00844 -0.00933 -0.00524 0.01339 0.01978 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01328 0.01786 0.04900 0.08714 0.13121 Eigenvalues --- 0.15019 0.16348 0.25044 0.26209 0.45948 Eigenvalues --- 0.46737 0.47793 RFO step: Lambda=-1.01541259D-05 EMin= 1.32840526D-02 Quartic linear search produced a step of -0.08206. Iteration 1 RMS(Cart)= 0.00285072 RMS(Int)= 0.00003124 Iteration 2 RMS(Cart)= 0.00001278 RMS(Int)= 0.00002792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25949 -0.00006 0.00014 -0.00092 -0.00078 2.25871 R2 2.26116 -0.00045 0.00028 -0.00274 -0.00246 2.25870 R3 2.62806 0.00012 0.00074 0.00011 0.00084 2.62890 R4 1.90913 -0.00084 -0.00014 -0.00212 -0.00226 1.90687 R5 1.90807 -0.00032 -0.00014 -0.00110 -0.00124 1.90684 A1 2.12868 -0.00006 0.00038 0.00082 0.00120 2.12988 A2 2.07790 -0.00001 0.00038 -0.00107 -0.00069 2.07721 A3 2.07660 0.00006 -0.00076 0.00026 -0.00051 2.07610 A4 2.15546 -0.00042 0.00009 -0.00438 -0.00422 2.15123 A5 2.15305 -0.00020 -0.00013 -0.00074 -0.00081 2.15224 A6 1.97460 0.00062 -0.00015 0.00520 0.00511 1.97971 D1 -0.00958 0.00018 0.00453 0.00239 0.00692 -0.00266 D2 -3.13689 0.00000 -0.00303 -0.00431 -0.00734 3.13895 D3 3.13583 0.00002 0.00491 -0.00131 0.00359 3.13942 D4 0.00852 -0.00015 -0.00266 -0.00801 -0.01067 -0.00215 Item Value Threshold Converged? Maximum Force 0.000840 0.000015 NO RMS Force 0.000335 0.000010 NO Maximum Displacement 0.005924 0.000060 NO RMS Displacement 0.002854 0.000040 NO Predicted change in Energy=-5.773560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.547757 -0.298451 -0.030065 2 1 0 -2.017988 0.630625 0.556737 3 1 0 -2.221362 -1.052124 -0.667924 4 7 0 -0.174164 -0.510082 0.031302 5 1 0 0.454995 0.085854 0.548256 6 1 0 0.290320 -1.274039 -0.436477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195256 0.000000 3 H 1.195254 2.091124 0.000000 4 N 1.391155 2.230916 2.230190 0.000000 5 H 2.119708 2.532290 3.152297 1.009070 0.000000 6 H 2.120252 3.153174 2.532066 1.009056 1.687047 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.779352 0.000031 -0.000077 2 1 0 1.359147 -1.045183 0.001135 3 1 0 1.357889 1.045940 -0.000847 4 7 0 -0.611803 -0.000033 0.000005 5 1 0 -1.165127 -0.843865 -0.001199 6 1 0 -1.166045 0.843180 0.001258 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9278452 27.4942791 22.9520128 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2206970233 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000253 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.0482262589 A.U. after 8 cycles NFock= 8 Conv=0.95D-09 -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 5 0.000394201 -0.000181916 -0.000021032 2 1 -0.000106951 0.000120204 -0.000013805 3 1 -0.000205045 -0.000043707 -0.000013963 4 7 -0.000161054 0.000135680 0.000060706 5 1 0.000077319 0.000083840 0.000150830 6 1 0.000001529 -0.000114100 -0.000162735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394201 RMS 0.000145764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174994 RMS 0.000110805 Search for a local minimum. Step number 14 out of a maximum of 25 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 10 9 11 12 13 14 DE= -5.07D-06 DEPred=-5.77D-06 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 2.1815D+00 5.1022D-02 Trust test= 8.79D-01 RLast= 1.70D-02 DXMaxT set to 1.30D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26260 R2 0.00235 0.26375 R3 0.00765 0.00910 0.46983 R4 0.00396 0.00584 0.00159 0.49159 R5 -0.00014 0.00321 0.00286 0.00783 0.47569 A1 0.00198 -0.00365 -0.01546 -0.00061 0.01153 A2 -0.00209 -0.00513 0.01067 -0.00871 -0.00861 A3 0.00073 0.00917 0.00763 0.01059 -0.00039 A4 0.00272 -0.01058 0.01307 -0.01002 0.00142 A5 0.00057 -0.01359 0.01186 -0.01851 0.00628 A6 0.00577 0.00519 -0.00424 0.01146 0.01905 D1 -0.00159 -0.00095 -0.00600 -0.00149 -0.00180 D2 -0.00243 -0.00010 -0.00332 -0.00224 -0.00261 D3 0.00218 0.00064 -0.00213 0.00109 -0.00055 D4 0.00134 0.00149 0.00055 0.00033 -0.00136 A1 A2 A3 A4 A5 A1 0.13859 A2 0.00285 0.15256 A3 0.00815 -0.00313 0.14967 A4 -0.00726 -0.01322 0.02102 0.09515 A5 -0.02673 0.01459 0.01527 -0.01486 0.09127 A6 -0.01555 0.00719 0.00793 -0.01147 -0.01850 D1 0.00050 -0.00120 0.00475 0.00432 0.00751 D2 0.00193 0.00066 0.00137 0.00432 0.00545 D3 -0.00178 0.00111 -0.00159 0.00448 0.00773 D4 -0.00036 0.00297 -0.00498 0.00447 0.00567 A6 D1 D2 D3 D4 A6 0.12065 D1 0.00257 0.01888 D2 0.00313 0.01189 0.02137 D3 0.00474 -0.00381 -0.01158 0.02420 D4 0.00530 -0.00850 -0.00440 0.01413 0.02053 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01365 0.01966 0.04840 0.09496 0.11909 Eigenvalues --- 0.13899 0.16388 0.26120 0.26668 0.47143 Eigenvalues --- 0.47385 0.49759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.42826003D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89555 0.10445 Iteration 1 RMS(Cart)= 0.00139880 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25871 0.00013 0.00008 0.00042 0.00050 2.25921 R2 2.25870 0.00015 0.00026 0.00019 0.00045 2.25915 R3 2.62890 -0.00010 -0.00009 -0.00011 -0.00020 2.62870 R4 1.90687 0.00017 0.00024 0.00005 0.00029 1.90716 R5 1.90684 0.00016 0.00013 0.00027 0.00040 1.90724 A1 2.12988 -0.00016 -0.00013 -0.00124 -0.00137 2.12852 A2 2.07721 0.00000 0.00007 0.00015 0.00022 2.07743 A3 2.07610 0.00016 0.00005 0.00109 0.00114 2.07724 A4 2.15123 0.00002 0.00044 0.00000 0.00044 2.15167 A5 2.15224 -0.00010 0.00008 -0.00115 -0.00106 2.15118 A6 1.97971 0.00008 -0.00053 0.00115 0.00062 1.98034 D1 -0.00266 0.00007 -0.00072 0.00370 0.00298 0.00032 D2 3.13895 0.00007 0.00077 0.00267 0.00344 -3.14080 D3 3.13942 0.00004 -0.00038 0.00254 0.00217 3.14159 D4 -0.00215 0.00004 0.00111 0.00151 0.00263 0.00048 Item Value Threshold Converged? Maximum Force 0.000175 0.000015 NO RMS Force 0.000111 0.000010 NO Maximum Displacement 0.002641 0.000060 NO RMS Displacement 0.001399 0.000040 NO Predicted change in Energy=-7.197144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.547427 -0.298809 -0.029948 2 1 0 -2.018195 0.631174 0.555523 3 1 0 -2.222037 -1.052585 -0.667071 4 7 0 -0.173877 -0.509967 0.031611 5 1 0 0.455297 0.085325 0.549587 6 1 0 0.290282 -1.273355 -0.437875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195520 0.000000 3 H 1.195492 2.090773 0.000000 4 N 1.391048 2.231187 2.231041 0.000000 5 H 2.119982 2.533013 3.153286 1.009224 0.000000 6 H 2.119745 3.153274 2.532393 1.009268 1.687697 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.779167 -0.000012 0.000045 2 1 0 1.359290 -1.045347 -0.000287 3 1 0 1.359047 1.045425 0.000042 4 7 0 -0.611881 -0.000034 0.000047 5 1 0 -1.165686 -0.843736 0.000049 6 1 0 -1.165319 0.843961 -0.000358 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9139270 27.4922154 22.9501846 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2185345080 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000137 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.0482269703 A.U. after 8 cycles NFock= 8 Conv=0.25D-09 -V/T= 2.0101 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 5 0.000122607 0.000011820 -0.000002930 2 1 -0.000035012 0.000001590 0.000018932 3 1 -0.000047837 -0.000008418 -0.000011843 4 7 -0.000030986 -0.000034139 -0.000035527 5 1 -0.000002847 0.000018910 0.000005531 6 1 -0.000005925 0.000010238 0.000025837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122607 RMS 0.000036407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043004 RMS 0.000024162 Search for a local minimum. Step number 15 out of a maximum of 25 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 10 9 11 12 13 14 15 DE= -7.11D-07 DEPred=-7.20D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 6.16D-03 DXMaxT set to 1.30D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25899 R2 -0.00142 0.26060 R3 0.00992 0.01164 0.45817 R4 0.00176 0.00359 0.00046 0.49001 R5 -0.00140 0.00019 0.00124 0.00679 0.47881 A1 0.00744 0.00191 -0.01731 0.00291 0.01392 A2 -0.00321 -0.00557 0.01155 -0.00925 -0.01047 A3 -0.00496 0.00311 0.01019 0.00708 -0.00211 A4 -0.00170 -0.01373 0.02166 -0.01002 -0.00098 A5 -0.00466 -0.01535 0.02267 -0.01898 -0.00133 A6 -0.00401 -0.00427 0.01057 0.00849 0.01656 D1 -0.00207 -0.00277 -0.00333 -0.00150 0.00114 D2 -0.00237 -0.00151 -0.00144 -0.00206 0.00076 D3 0.00161 -0.00012 0.00110 0.00105 -0.00016 D4 0.00130 0.00114 0.00299 0.00048 -0.00055 A1 A2 A3 A4 A5 A1 0.13019 A2 0.00437 0.15292 A3 0.01685 -0.00498 0.14073 A4 -0.00235 -0.01279 0.01494 0.09529 A5 -0.02093 0.01660 0.00739 -0.01433 0.09859 A6 -0.00264 0.00511 -0.00639 -0.02273 -0.03238 D1 0.00122 -0.00265 0.00433 -0.00121 -0.00174 D2 0.00193 -0.00079 0.00177 -0.00079 -0.00360 D3 -0.00112 0.00066 -0.00240 0.00050 0.00328 D4 -0.00041 0.00252 -0.00496 0.00092 0.00141 A6 D1 D2 D3 D4 A6 0.09042 D1 -0.00286 0.02059 D2 -0.00074 0.01408 0.02398 D3 -0.00032 -0.00403 -0.01152 0.02375 D4 0.00180 -0.00824 -0.00392 0.01396 0.02059 ITU= 0 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01362 0.02236 0.04971 0.09561 0.10496 Eigenvalues --- 0.13630 0.16483 0.25837 0.26196 0.46115 Eigenvalues --- 0.47624 0.49567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.25956405D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98686 0.01169 0.00145 Iteration 1 RMS(Cart)= 0.00025013 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25921 0.00002 -0.00001 0.00012 0.00011 2.25932 R2 2.25915 0.00004 0.00000 0.00015 0.00015 2.25930 R3 2.62870 -0.00004 0.00000 -0.00011 -0.00011 2.62859 R4 1.90716 0.00001 0.00000 0.00002 0.00002 1.90718 R5 1.90724 -0.00002 0.00000 -0.00003 -0.00003 1.90721 A1 2.12852 -0.00004 0.00002 -0.00038 -0.00037 2.12815 A2 2.07743 0.00001 0.00000 0.00009 0.00009 2.07752 A3 2.07724 0.00003 -0.00001 0.00029 0.00028 2.07752 A4 2.15167 -0.00002 0.00000 -0.00019 -0.00019 2.15148 A5 2.15118 0.00002 0.00002 0.00010 0.00011 2.15129 A6 1.98034 0.00000 -0.00002 0.00009 0.00008 1.98041 D1 0.00032 -0.00001 -0.00005 -0.00030 -0.00035 -0.00004 D2 -3.14080 -0.00002 -0.00003 -0.00071 -0.00074 -3.14154 D3 3.14159 0.00001 -0.00003 0.00005 0.00001 -3.14158 D4 0.00048 0.00000 -0.00002 -0.00036 -0.00038 0.00010 Item Value Threshold Converged? Maximum Force 0.000043 0.000015 NO RMS Force 0.000024 0.000010 NO Maximum Displacement 0.000406 0.000060 NO RMS Displacement 0.000250 0.000040 NO Predicted change in Energy=-3.426989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.547300 -0.298788 -0.030067 2 1 0 -2.018219 0.631023 0.555674 3 1 0 -2.222238 -1.052452 -0.667120 4 7 0 -0.173813 -0.509955 0.031491 5 1 0 0.455229 0.085457 0.549510 6 1 0 0.290385 -1.273502 -0.437660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195578 0.000000 3 H 1.195569 2.090679 0.000000 4 N 1.390988 2.231240 2.231234 0.000000 5 H 2.119829 2.532908 3.153388 1.009234 0.000000 6 H 2.119737 3.153344 2.532743 1.009250 1.687735 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.779101 -0.000005 -0.000008 2 1 0 1.359331 -1.045347 -0.000004 3 1 0 1.359323 1.045332 0.000022 4 7 0 -0.611887 -0.000009 0.000009 5 1 0 -1.165547 -0.843818 -0.000004 6 1 0 -1.165399 0.843917 -0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9190603 27.4926510 22.9506278 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2187739947 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.0482270097 A.U. after 7 cycles NFock= 7 Conv=0.39D-09 -V/T= 2.0101 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 5 0.000015215 0.000005195 0.000010640 2 1 -0.000008676 -0.000001476 -0.000002928 3 1 -0.000008348 0.000002361 -0.000001894 4 7 -0.000002178 -0.000016864 -0.000015595 5 1 0.000001043 0.000002789 0.000001827 6 1 0.000002944 0.000007995 0.000007951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016864 RMS 0.000008222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012660 RMS 0.000006018 Search for a local minimum. Step number 16 out of a maximum of 25 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 10 9 11 12 13 14 15 16 DE= -3.93D-08 DEPred=-3.43D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.07D-03 DXMaxT set to 1.30D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26026 R2 -0.00113 0.25909 R3 0.00717 0.00855 0.47181 R4 0.00127 0.00202 0.00277 0.48969 R5 0.00193 0.00500 0.00136 0.00965 0.47739 A1 0.01067 0.00868 -0.02305 0.00580 0.00613 A2 -0.00608 -0.00989 0.01355 -0.01117 -0.00849 A3 -0.00463 0.00181 0.00905 0.00605 0.00245 A4 -0.00164 -0.01212 0.00573 -0.01062 -0.00631 A5 -0.01105 -0.02368 0.01078 -0.02446 -0.00168 A6 -0.00312 -0.00309 -0.00852 0.00664 0.01490 D1 -0.00312 -0.00364 -0.00089 -0.00148 0.00010 D2 -0.00337 -0.00200 0.00184 -0.00160 -0.00107 D3 0.00241 0.00085 -0.00236 0.00080 -0.00035 D4 0.00217 0.00249 0.00037 0.00067 -0.00151 A1 A2 A3 A4 A5 A1 0.11740 A2 0.01042 0.15110 A3 0.02227 -0.00875 0.13978 A4 -0.00669 -0.01009 0.01540 0.09099 A5 -0.00996 0.01443 -0.00101 -0.01170 0.09578 A6 -0.00163 0.00434 -0.00642 -0.02455 -0.03507 D1 0.00069 -0.00163 0.00361 -0.00066 0.00089 D2 -0.00016 0.00101 0.00145 -0.00139 -0.00026 D3 -0.00091 0.00035 -0.00182 0.00121 0.00365 D4 -0.00177 0.00299 -0.00398 0.00048 0.00250 A6 D1 D2 D3 D4 A6 0.09140 D1 -0.00337 0.02123 D2 -0.00220 0.01487 0.02485 D3 0.00151 -0.00455 -0.01227 0.02439 D4 0.00267 -0.00861 -0.00460 0.01436 0.02068 ITU= 0 0 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01352 0.02225 0.05224 0.09237 0.09707 Eigenvalues --- 0.12695 0.16292 0.26133 0.26239 0.47235 Eigenvalues --- 0.47499 0.49793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17453 -0.17134 -0.00316 -0.00003 Iteration 1 RMS(Cart)= 0.00006531 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25932 0.00000 0.00002 -0.00001 0.00002 2.25933 R2 2.25930 0.00000 0.00003 0.00000 0.00003 2.25933 R3 2.62859 0.00000 -0.00002 0.00001 -0.00001 2.62858 R4 1.90718 0.00000 0.00000 0.00001 0.00001 1.90719 R5 1.90721 -0.00001 0.00000 -0.00001 -0.00002 1.90719 A1 2.12815 -0.00001 -0.00007 -0.00006 -0.00012 2.12803 A2 2.07752 0.00001 0.00002 0.00005 0.00006 2.07758 A3 2.07752 0.00000 0.00005 0.00001 0.00006 2.07758 A4 2.15148 -0.00001 -0.00003 -0.00004 -0.00007 2.15141 A5 2.15129 0.00001 0.00002 0.00008 0.00009 2.15138 A6 1.98041 0.00000 0.00002 -0.00004 -0.00002 1.98039 D1 -0.00004 0.00000 -0.00005 0.00008 0.00003 0.00000 D2 -3.14154 0.00000 -0.00012 0.00006 -0.00006 3.14158 D3 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14158 D4 0.00010 0.00000 -0.00006 -0.00006 -0.00012 -0.00002 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000136 0.000060 NO RMS Displacement 0.000065 0.000040 NO Predicted change in Energy=-2.307172D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.547280 -0.298800 -0.030057 2 1 0 -2.018245 0.631005 0.555676 3 1 0 -2.222306 -1.052400 -0.667119 4 7 0 -0.173795 -0.509973 0.031457 5 1 0 0.455212 0.085469 0.549497 6 1 0 0.290456 -1.273518 -0.437626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195586 0.000000 3 H 1.195585 2.090627 0.000000 4 N 1.390985 2.231285 2.231285 0.000000 5 H 2.119792 2.532910 3.153411 1.009241 0.000000 6 H 2.119779 3.153404 2.532891 1.009241 1.687721 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.779091 -0.000001 0.000001 2 1 0 1.359387 -1.045315 0.000002 3 1 0 1.359389 1.045311 -0.000007 4 7 0 -0.611894 -0.000001 -0.000001 5 1 0 -1.165498 -0.843854 -0.000005 6 1 0 -1.165478 0.843867 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9241212 27.4921217 22.9503970 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2186871921 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.0482270121 A.U. after 6 cycles NFock= 6 Conv=0.40D-09 -V/T= 2.0101 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 5 -0.000001444 0.000002153 0.000000489 2 1 0.000000014 -0.000002352 -0.000001693 3 1 0.000000470 0.000001446 0.000001684 4 7 0.000000606 -0.000001953 -0.000000982 5 1 -0.000000473 -0.000001231 -0.000000587 6 1 0.000000827 0.000001937 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000001361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002664 RMS 0.000001331 Search for a local minimum. Step number 17 out of a maximum of 25 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 10 9 11 12 13 14 15 16 17 DE= -2.48D-09 DEPred=-2.31D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.42D-04 DXMaxT set to 1.30D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.26452 R2 0.00497 0.26640 R3 0.00752 0.00800 0.47274 R4 0.00442 0.00581 0.00241 0.49209 R5 -0.00264 0.00215 0.00471 0.00786 0.47198 A1 0.00390 0.00362 -0.02062 0.00245 0.00197 A2 -0.00267 -0.00817 0.01126 -0.00984 -0.00415 A3 -0.00210 0.00360 0.00960 0.00671 0.00355 A4 -0.00654 -0.01631 0.00607 -0.01314 -0.00877 A5 -0.00582 -0.02068 0.00534 -0.02238 0.00508 A6 -0.00403 -0.00276 -0.00820 0.00632 0.01130 D1 -0.00313 -0.00383 -0.00172 -0.00111 0.00068 D2 -0.00403 -0.00283 0.00124 -0.00158 -0.00042 D3 0.00172 0.00002 -0.00186 -0.00009 -0.00007 D4 0.00081 0.00103 0.00109 -0.00056 -0.00117 A1 A2 A3 A4 A5 A1 0.11422 A2 0.01466 0.14718 A3 0.02488 -0.01110 0.13762 A4 -0.00726 -0.00793 0.01522 0.09137 A5 -0.00436 0.00903 -0.00312 -0.00854 0.08690 A6 -0.00441 0.00684 -0.00573 -0.02671 -0.03116 D1 0.00048 -0.00159 0.00359 -0.00024 0.00049 D2 -0.00042 0.00120 0.00172 -0.00093 -0.00081 D3 0.00046 -0.00027 -0.00213 0.00182 0.00318 D4 -0.00044 0.00253 -0.00400 0.00113 0.00188 A6 D1 D2 D3 D4 A6 0.08956 D1 -0.00325 0.02153 D2 -0.00234 0.01510 0.02504 D3 0.00175 -0.00488 -0.01246 0.02487 D4 0.00266 -0.00900 -0.00483 0.01498 0.02146 ITU= 0 0 0 1 1 1 0 -1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.01360 0.02258 0.05361 0.08661 0.09573 Eigenvalues --- 0.11992 0.16179 0.26087 0.27149 0.46814 Eigenvalues --- 0.47648 0.49739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12321 -0.14107 0.01639 0.00134 0.00014 Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25933 0.00000 0.00000 -0.00001 -0.00001 2.25932 R2 2.25933 0.00000 0.00000 -0.00001 -0.00001 2.25932 R3 2.62858 0.00000 0.00000 0.00000 0.00000 2.62858 R4 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 R5 1.90719 0.00000 0.00000 0.00000 0.00000 1.90719 A1 2.12803 0.00000 -0.00001 -0.00001 -0.00001 2.12801 A2 2.07758 0.00000 0.00001 0.00000 0.00001 2.07758 A3 2.07758 0.00000 0.00000 0.00001 0.00001 2.07759 A4 2.15141 0.00000 -0.00001 0.00000 -0.00001 2.15140 A5 2.15138 0.00000 0.00001 0.00001 0.00002 2.15140 A6 1.98039 0.00000 -0.00001 0.00000 -0.00001 1.98038 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D3 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D4 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-7.102818D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1956 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1956 -DE/DX = 0.0 ! ! R3 R(1,4) 1.391 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0092 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0092 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.927 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0364 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0366 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.2666 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.2652 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.4682 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0003 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.9994 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9993 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.547280 -0.298800 -0.030057 2 1 0 -2.018245 0.631005 0.555676 3 1 0 -2.222306 -1.052400 -0.667119 4 7 0 -0.173795 -0.509973 0.031457 5 1 0 0.455212 0.085469 0.549497 6 1 0 0.290456 -1.273518 -0.437626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195586 0.000000 3 H 1.195585 2.090627 0.000000 4 N 1.390985 2.231285 2.231285 0.000000 5 H 2.119792 2.532910 3.153411 1.009241 0.000000 6 H 2.119779 3.153404 2.532891 1.009241 1.687721 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 5 0 0.779091 -0.000001 0.000001 2 1 0 1.359387 -1.045315 0.000002 3 1 0 1.359389 1.045311 -0.000007 4 7 0 -0.611894 -0.000001 -0.000001 5 1 0 -1.165498 -0.843854 -0.000005 6 1 0 -1.165478 0.843867 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9241212 27.4921217 22.9503970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33553 -6.73095 -0.86461 -0.51846 -0.50843 Alpha occ. eigenvalues -- -0.38463 -0.31250 -0.29490 Alpha virt. eigenvalues -- 0.02380 0.08085 0.13556 0.19471 0.24203 Alpha virt. eigenvalues -- 0.25212 0.43850 0.45919 0.47364 0.57248 Alpha virt. eigenvalues -- 0.73086 0.73971 0.82082 0.86360 0.91890 Alpha virt. eigenvalues -- 0.93548 1.15575 1.17406 1.18101 1.22132 Alpha virt. eigenvalues -- 1.47309 1.58865 1.69783 1.73309 2.02744 Alpha virt. eigenvalues -- 2.07474 2.15779 2.25695 2.30253 2.39127 Alpha virt. eigenvalues -- 2.40790 2.56341 2.61530 2.65153 2.66450 Alpha virt. eigenvalues -- 2.94304 3.12159 3.23089 3.26902 3.62441 Alpha virt. eigenvalues -- 3.66315 4.10075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.559548 0.414347 0.414347 0.515412 -0.034945 -0.034946 2 H 0.414347 0.715418 -0.027682 -0.027174 -0.004180 0.003633 3 H 0.414347 -0.027682 0.715417 -0.027174 0.003633 -0.004180 4 N 0.515412 -0.027174 -0.027174 6.363471 0.356486 0.356486 5 H -0.034945 -0.004180 0.003633 0.356486 0.450451 -0.031440 6 H -0.034946 0.003633 -0.004180 0.356486 -0.031440 0.450453 Mulliken charges: 1 1 B 0.166238 2 H -0.074361 3 H -0.074360 4 N -0.537507 5 H 0.259996 6 H 0.259995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.017516 4 N -0.017516 Electronic spatial extent (au): = 85.7635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1072 Y= 0.0000 Z= 0.0000 Tot= 2.1072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8441 YY= -12.8463 ZZ= -14.3599 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.5038 ZZ= -1.0098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5899 YYY= 0.0001 ZZZ= 0.0000 XYY= -5.7760 XXY= 0.0000 XXZ= 0.0000 XZZ= -1.2867 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.8729 YYYY= -30.7955 ZZZZ= -14.1356 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.5545 XXZZ= -15.4233 YYZZ= -8.0036 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.221868719208D+01 E-N=-2.545957258969D+02 KE= 8.123166226238D+01 1\1\GINC-CX1-27-4-2\FOpt\RB3LYP\6-31G(d,p)\B1H4N1\SCAN-USER-1\16-Dec-2 014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9\\Aminoborane Optimisation\\0,1\B,-1.5472797187,-0 .2987997334,-0.0300566206\H,-2.018244614,0.6310046393,0.555675641\H,-2 .2223058766,-1.0524004039,-0.6671189415\N,-0.1737946831,-0.5099730331, 0.0314566252\H,0.4552116,0.0854693986,0.5494971272\H,0.2904564325,-1.2 735178475,-0.4376256713\\Version=ES64L-G09RevD.01\State=1-A\HF=-82.048 227\RMSD=4.034e-10\RMSF=1.361e-06\Dipole=0.8185871,-0.1258659,0.036661 3\Quadrupole=0.3587164,0.0048701,-0.3635865,-0.080471,0.1134624,0.5224 057\PG=C01 [X(B1H4N1)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 3 minutes 46.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue Dec 16 14:23:45 2014.