Entering Link 1 = C:\G09W\l1.exe PID= 4104. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %chk=H:\Third year computational\Hunt\NH3BH3\NH3BH3_optimisation_frequency.chk ---------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -2.29112 0.77309 -0.02897 H -2.29135 -0.90276 -0.99657 H -2.29142 -0.90281 0.93858 H -0.00796 -1.29626 -0.02891 H -0.00844 0.13191 -0.85359 H -0.00842 0.13198 0.7956 B -1.86863 -0.34423 -0.02897 N -0.36838 -0.34423 -0.02897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1945 estimate D2E/DX2 ! ! R2 R(2,7) 1.1945 estimate D2E/DX2 ! ! R3 R(3,7) 1.1945 estimate D2E/DX2 ! ! R4 R(4,8) 1.018 estimate D2E/DX2 ! ! R5 R(5,8) 1.018 estimate D2E/DX2 ! ! R6 R(6,8) 1.018 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.291120 0.773089 -0.028968 2 1 0 -2.291354 -0.902757 -0.996574 3 1 0 -2.291419 -0.902808 0.938579 4 1 0 -0.007960 -1.296261 -0.028914 5 1 0 -0.008439 0.131908 -0.853585 6 1 0 -0.008422 0.131983 0.795598 7 5 0 -1.868633 -0.344233 -0.028968 8 7 0 -0.368383 -0.344233 -0.028968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.935127 0.000000 3 H 1.935143 1.935152 0.000000 4 H 3.081400 2.510996 2.510983 0.000000 5 H 2.510326 2.510514 3.081313 1.649166 0.000000 6 H 2.510306 3.081289 2.510640 1.649152 1.649183 7 B 1.194530 1.194530 1.194530 2.090087 2.089743 8 N 2.223808 2.223966 2.224010 1.017970 1.017970 6 7 8 6 H 0.000000 7 B 2.089755 0.000000 8 N 1.017970 1.500250 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.245542 -0.313650 1.072353 2 1 0 1.245765 -0.771882 -0.807738 3 1 0 1.245826 1.085465 -0.264529 4 1 0 -1.037635 0.267323 -0.913750 5 1 0 -1.037142 -0.925117 0.225476 6 1 0 -1.037163 0.657725 0.688526 7 5 0 0.823046 0.000015 -0.000034 8 7 0 -0.677204 0.000008 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 77.5703349 20.1499806 20.1498870 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2648841996 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2148795395 A.U. after 11 cycles Convg = 0.6337D-08 -V/T = 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42345 -6.65149 -0.96820 -0.56384 -0.56383 Alpha occ. eigenvalues -- -0.52827 -0.36109 -0.25251 -0.25250 Alpha virt. eigenvalues -- 0.02567 0.09696 0.09697 0.22793 0.22795 Alpha virt. eigenvalues -- 0.22964 0.27380 0.46421 0.46422 0.48730 Alpha virt. eigenvalues -- 0.66516 0.66517 0.67345 0.79010 0.79010 Alpha virt. eigenvalues -- 0.81004 0.88882 0.94636 0.94639 1.05236 Alpha virt. eigenvalues -- 1.18899 1.18904 1.45728 1.56309 1.56311 Alpha virt. eigenvalues -- 1.75185 1.85273 1.85276 1.99444 2.10854 Alpha virt. eigenvalues -- 2.16444 2.16450 2.27420 2.27423 2.34868 Alpha virt. eigenvalues -- 2.44978 2.44984 2.59808 2.71156 2.75514 Alpha virt. eigenvalues -- 2.75519 2.91009 2.91017 3.08896 3.14978 Alpha virt. eigenvalues -- 3.26107 3.26111 3.42552 3.42559 3.65899 Alpha virt. eigenvalues -- 4.14747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.762468 -0.018522 -0.018519 0.005080 -0.003021 -0.003022 2 H -0.018522 0.762398 -0.018509 -0.003018 -0.003018 0.005078 3 H -0.018519 -0.018509 0.762388 -0.003018 0.005077 -0.003017 4 H 0.005080 -0.003018 -0.003018 0.422995 -0.022450 -0.022452 5 H -0.003021 -0.003018 0.005077 -0.022450 0.422957 -0.022442 6 H -0.003022 0.005078 -0.003017 -0.022452 -0.022442 0.422970 7 B 0.418100 0.418115 0.418113 -0.028284 -0.028303 -0.028302 8 N -0.029333 -0.029324 -0.029317 0.344306 0.344332 0.344328 7 8 1 H 0.418100 -0.029333 2 H 0.418115 -0.029324 3 H 0.418113 -0.029317 4 H -0.028284 0.344306 5 H -0.028303 0.344332 6 H -0.028302 0.344328 7 B 3.649368 0.245710 8 N 0.245710 6.325728 Mulliken atomic charges: 1 1 H -0.113230 2 H -0.113199 3 H -0.113197 4 H 0.306841 5 H 0.306868 6 H 0.306860 7 B -0.064516 8 N -0.516428 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.404141 8 N 0.404141 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.9249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8723 Y= 0.0000 Z= 0.0003 Tot= 5.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3459 YY= -15.4512 ZZ= -15.4515 XY= -0.0001 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5964 YY= 0.2983 ZZ= 0.2981 XY= -0.0001 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.6354 YYY= -1.2556 ZZZ= -1.0939 XYY= -7.9075 XXY= 0.0003 XXZ= -0.0010 XZZ= -7.9079 YZZ= 1.2555 YYZ= 1.0948 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.6077 YYYY= -33.1422 ZZZZ= -33.1428 XXXY= -0.0010 XXXZ= 0.0030 YYYX= 0.5635 YYYZ= -0.0002 ZZZX= 0.4913 ZZZY= 0.0003 XXYY= -21.6061 XXZZ= -21.6047 YYZZ= -11.0473 XXYZ= -0.0004 YYXZ= -0.4910 ZZXY= -0.5635 N-N= 4.226488419956D+01 E-N=-2.766765055129D+02 KE= 8.257643672970D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003543242 0.011072685 -0.000006534 2 1 0.003534019 -0.005536946 -0.009591284 3 1 0.003553330 -0.005546170 0.009584768 4 1 0.003397206 -0.000676255 -0.000011845 5 1 0.003417553 0.000333233 -0.000580819 6 1 0.003405856 0.000338354 0.000577766 7 5 -0.063242600 0.000000561 0.000010535 8 7 0.042391394 0.000014537 0.000017413 ------------------------------------------------------------------- Cartesian Forces: Max 0.063242600 RMS 0.016122428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052612009 RMS 0.011108386 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25069 0.25069 0.25069 0.32351 Eigenvalues --- 0.44664 0.44664 0.44664 RFO step: Lambda=-1.17210287D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04115147 RMS(Int)= 0.00122142 Iteration 2 RMS(Cart)= 0.00127180 RMS(Int)= 0.00051498 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00051498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25733 0.00910 0.00000 0.03469 0.03469 2.29203 R2 2.25733 0.00911 0.00000 0.03471 0.03471 2.29204 R3 2.25733 0.00910 0.00000 0.03467 0.03467 2.29201 R4 1.92368 0.00184 0.00000 0.00400 0.00400 1.92769 R5 1.92368 0.00183 0.00000 0.00400 0.00400 1.92769 R6 1.92368 0.00183 0.00000 0.00399 0.00399 1.92768 R7 2.83506 0.05261 0.00000 0.15694 0.15694 2.99200 A1 1.88829 0.00815 0.00000 0.04745 0.04631 1.93460 A2 1.88831 0.00816 0.00000 0.04757 0.04644 1.93475 A3 1.93230 -0.00780 0.00000 -0.04540 -0.04648 1.88582 A4 1.88832 0.00815 0.00000 0.04745 0.04632 1.93464 A5 1.93251 -0.00779 0.00000 -0.04538 -0.04646 1.88606 A6 1.93257 -0.00782 0.00000 -0.04554 -0.04662 1.88595 A7 1.88840 -0.00284 0.00000 -0.01655 -0.01666 1.87173 A8 1.88837 -0.00282 0.00000 -0.01644 -0.01655 1.87182 A9 1.93271 0.00269 0.00000 0.01567 0.01554 1.94825 A10 1.88842 -0.00284 0.00000 -0.01651 -0.01663 1.87180 A11 1.93220 0.00273 0.00000 0.01589 0.01577 1.94797 A12 1.93222 0.00271 0.00000 0.01582 0.01569 1.94791 D1 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D2 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04717 D3 1.04706 0.00000 0.00000 0.00004 0.00005 1.04710 D4 -1.04735 0.00000 0.00000 0.00008 0.00008 -1.04727 D5 1.04715 0.00000 0.00000 0.00001 0.00000 1.04715 D6 3.14136 0.00000 0.00000 0.00006 0.00006 3.14142 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14152 -0.00001 0.00000 -0.00008 -0.00008 3.14159 D9 -1.04731 0.00000 0.00000 -0.00002 -0.00002 -1.04733 Item Value Threshold Converged? Maximum Force 0.052612 0.000015 NO RMS Force 0.011108 0.000010 NO Maximum Displacement 0.122673 0.000060 NO RMS Displacement 0.040516 0.000040 NO Predicted change in Energy=-6.110662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.309364 0.808986 -0.029008 2 1 0 -2.309606 -0.920719 -1.027645 3 1 0 -2.309508 -0.920799 0.969660 4 1 0 0.025718 -1.292476 -0.028934 5 1 0 0.025453 0.130003 -0.850273 6 1 0 0.025375 0.130101 0.792334 7 5 0 -1.933549 -0.344211 -0.028977 8 7 0 -0.350249 -0.344198 -0.028957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.997287 0.000000 3 H 1.997372 1.997305 0.000000 4 H 3.141457 2.566976 2.566830 0.000000 5 H 2.566489 2.566705 3.141399 1.642573 0.000000 6 H 2.566417 3.141445 2.566615 1.642621 1.642607 7 B 1.212889 1.212897 1.212879 2.176680 2.176487 8 N 2.273316 2.273507 2.273412 1.020089 1.020088 6 7 8 6 H 0.000000 7 B 2.176443 0.000000 8 N 1.020084 1.583300 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.255382 -0.960686 0.637906 2 1 0 1.255667 -0.072150 -1.150854 3 1 0 1.255525 1.032775 0.512988 4 1 0 -1.079674 0.790005 -0.524567 5 1 0 -1.079408 -0.849357 -0.421918 6 1 0 -1.079367 0.059210 0.946535 7 5 0 0.879581 0.000018 0.000002 8 7 0 -0.703719 0.000016 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 74.9847505 18.6438883 18.6438105 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1749101165 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2225480462 A.U. after 12 cycles Convg = 0.3629D-08 -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 1 0.004104386 0.001092462 0.000008468 2 1 0.004108365 -0.000543080 -0.000944605 3 1 0.004097640 -0.000544747 0.000949230 4 1 -0.000379487 0.000059124 0.000008450 5 1 -0.000377601 -0.000035820 0.000052880 6 1 -0.000382396 -0.000037609 -0.000054304 7 5 -0.029926477 -0.000010640 -0.000014638 8 7 0.018755570 0.000020310 -0.000005481 ------------------------------------------------------------------- Cartesian Forces: Max 0.029926477 RMS 0.007365191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017616086 RMS 0.004056223 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.67D-03 DEPred=-6.11D-03 R= 1.25D+00 SS= 1.41D+00 RLast= 2.07D-01 DXNew= 5.0454D-01 6.2059D-01 Trust test= 1.25D+00 RLast= 2.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05768 0.05770 0.06399 0.06400 Eigenvalues --- 0.11948 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16300 0.25069 0.25069 0.25919 0.27876 Eigenvalues --- 0.44664 0.44664 0.44753 RFO step: Lambda=-1.43070130D-03 EMin= 8.94965595D-03 Quartic linear search produced a step of 0.77843. Iteration 1 RMS(Cart)= 0.03144247 RMS(Int)= 0.00304069 Iteration 2 RMS(Cart)= 0.00251599 RMS(Int)= 0.00199904 Iteration 3 RMS(Cart)= 0.00001707 RMS(Int)= 0.00199901 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00199901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29203 -0.00023 0.02701 -0.02062 0.00639 2.29842 R2 2.29204 -0.00024 0.02702 -0.02067 0.00635 2.29839 R3 2.29201 -0.00023 0.02699 -0.02058 0.00641 2.29842 R4 1.92769 -0.00019 0.00312 -0.00320 -0.00009 1.92760 R5 1.92769 -0.00020 0.00312 -0.00321 -0.00010 1.92759 R6 1.92768 -0.00020 0.00311 -0.00323 -0.00012 1.92756 R7 2.99200 0.01762 0.12217 0.00568 0.12785 3.11985 A1 1.93460 0.00486 0.03605 0.03233 0.06353 1.99813 A2 1.93475 0.00485 0.03615 0.03209 0.06338 1.99812 A3 1.88582 -0.00513 -0.03618 -0.03412 -0.07401 1.81181 A4 1.93464 0.00485 0.03605 0.03227 0.06347 1.99811 A5 1.88606 -0.00513 -0.03616 -0.03411 -0.07398 1.81208 A6 1.88595 -0.00512 -0.03629 -0.03397 -0.07397 1.81199 A7 1.87173 0.00032 -0.01297 0.01137 -0.00169 1.87004 A8 1.87182 0.00031 -0.01289 0.01124 -0.00174 1.87008 A9 1.94825 -0.00030 0.01210 -0.01056 0.00145 1.94970 A10 1.87180 0.00032 -0.01294 0.01144 -0.00159 1.87020 A11 1.94797 -0.00029 0.01228 -0.01053 0.00165 1.94963 A12 1.94791 -0.00030 0.01222 -0.01056 0.00156 1.94948 D1 -3.14159 -0.00001 0.00005 -0.00038 -0.00033 3.14127 D2 -1.04717 -0.00001 -0.00001 -0.00035 -0.00035 -1.04752 D3 1.04710 0.00000 0.00004 -0.00022 -0.00018 1.04693 D4 -1.04727 0.00000 0.00006 -0.00031 -0.00025 -1.04752 D5 1.04715 0.00000 0.00000 -0.00028 -0.00028 1.04687 D6 3.14142 0.00000 0.00005 -0.00015 -0.00010 3.14132 D7 1.04716 0.00000 -0.00001 -0.00023 -0.00024 1.04692 D8 3.14159 0.00000 -0.00006 -0.00020 -0.00027 3.14132 D9 -1.04733 0.00000 -0.00002 -0.00007 -0.00009 -1.04742 Item Value Threshold Converged? Maximum Force 0.017616 0.000015 NO RMS Force 0.004056 0.000010 NO Maximum Displacement 0.125515 0.000060 NO RMS Displacement 0.031665 0.000040 NO Predicted change in Energy=-1.312666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.290333 0.836886 -0.028853 2 1 0 -2.290554 -0.934615 -1.051873 3 1 0 -2.290468 -0.934838 0.993790 4 1 0 0.028340 -1.291821 -0.028792 5 1 0 0.028214 0.129565 -0.849820 6 1 0 0.028054 0.129870 0.791729 7 5 0 -1.999969 -0.344216 -0.028998 8 7 0 -0.349015 -0.344144 -0.028984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.045674 0.000000 3 H 2.045679 2.045663 0.000000 4 H 3.147640 2.559602 2.559293 0.000000 5 H 2.559286 2.559295 3.147719 1.641470 0.000000 6 H 2.558934 3.147688 2.559292 1.641481 1.641549 7 B 1.216270 1.216258 1.216272 2.238748 2.238692 8 N 2.272343 2.272560 2.272493 1.020043 1.020036 6 7 8 6 H 0.000000 7 B 2.238577 0.000000 8 N 1.020020 1.650954 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.221963 0.041519 1.180380 2 1 0 1.222270 -1.042939 -0.554191 3 1 0 1.222171 1.001460 -0.626085 4 1 0 -1.096614 -0.033019 -0.947126 5 1 0 -1.096547 -0.803743 0.502153 6 1 0 -1.096397 0.836808 0.444945 7 5 0 0.931652 -0.000009 -0.000005 8 7 0 -0.719301 -0.000006 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 72.8933632 17.7897898 17.7897126 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5631866925 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244370541 A.U. after 12 cycles Convg = 0.6999D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001257580 -0.003020565 0.000002410 2 1 -0.001242134 0.001504635 0.002612502 3 1 -0.001250837 0.001509621 -0.002611523 4 1 -0.001216531 0.000220075 0.000000384 5 1 -0.001196989 -0.000099078 0.000194315 6 1 -0.001191111 -0.000093375 -0.000188826 7 5 -0.001088606 0.000021097 -0.000005235 8 7 0.008443788 -0.000042410 -0.000004026 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443788 RMS 0.002130705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004839156 RMS 0.001776936 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-03 DEPred=-1.31D-03 R= 1.44D+00 SS= 1.41D+00 RLast= 2.12D-01 DXNew= 8.4853D-01 6.3631D-01 Trust test= 1.44D+00 RLast= 2.12D-01 DXMaxT set to 6.36D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05754 0.07127 0.07128 Eigenvalues --- 0.10448 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16406 0.23538 0.25069 0.25069 0.27276 Eigenvalues --- 0.44664 0.44664 0.44809 RFO step: Lambda=-3.35326079D-04 EMin= 8.94965943D-03 Quartic linear search produced a step of -0.10204. Iteration 1 RMS(Cart)= 0.01147919 RMS(Int)= 0.00015676 Iteration 2 RMS(Cart)= 0.00011563 RMS(Int)= 0.00010787 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29842 -0.00263 -0.00065 -0.00879 -0.00944 2.28898 R2 2.29839 -0.00263 -0.00065 -0.00878 -0.00943 2.28897 R3 2.29842 -0.00263 -0.00065 -0.00877 -0.00942 2.28900 R4 1.92760 -0.00066 0.00001 -0.00133 -0.00132 1.92629 R5 1.92759 -0.00064 0.00001 -0.00130 -0.00129 1.92629 R6 1.92756 -0.00064 0.00001 -0.00129 -0.00128 1.92628 R7 3.11985 0.00484 -0.01305 0.02865 0.01560 3.13545 A1 1.99813 -0.00214 -0.00648 -0.00538 -0.01161 1.98652 A2 1.99812 -0.00215 -0.00647 -0.00546 -0.01167 1.98646 A3 1.81181 0.00283 0.00755 0.00723 0.01499 1.82680 A4 1.99811 -0.00214 -0.00648 -0.00544 -0.01166 1.98645 A5 1.81208 0.00279 0.00755 0.00699 0.01475 1.82683 A6 1.81199 0.00280 0.00755 0.00707 0.01482 1.82681 A7 1.87004 0.00100 0.00017 0.00558 0.00574 1.87578 A8 1.87008 0.00100 0.00018 0.00559 0.00575 1.87583 A9 1.94970 -0.00094 -0.00015 -0.00519 -0.00535 1.94435 A10 1.87020 0.00098 0.00016 0.00543 0.00558 1.87578 A11 1.94963 -0.00092 -0.00017 -0.00512 -0.00530 1.94433 A12 1.94948 -0.00091 -0.00016 -0.00508 -0.00525 1.94423 D1 3.14127 0.00000 0.00003 -0.00005 -0.00001 3.14125 D2 -1.04752 0.00000 0.00004 -0.00002 0.00002 -1.04750 D3 1.04693 -0.00001 0.00002 -0.00011 -0.00009 1.04683 D4 -1.04752 0.00000 0.00003 0.00001 0.00004 -1.04748 D5 1.04687 0.00001 0.00003 0.00004 0.00007 1.04694 D6 3.14132 0.00000 0.00001 -0.00005 -0.00004 3.14128 D7 1.04692 0.00000 0.00002 -0.00006 -0.00003 1.04689 D8 3.14132 0.00000 0.00003 -0.00003 0.00000 3.14132 D9 -1.04742 -0.00001 0.00001 -0.00012 -0.00011 -1.04753 Item Value Threshold Converged? Maximum Force 0.004839 0.000015 NO RMS Force 0.001777 0.000010 NO Maximum Displacement 0.023469 0.000060 NO RMS Displacement 0.011437 0.000040 NO Predicted change in Energy=-1.916158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.302752 0.827619 -0.028829 2 1 0 -2.302756 -0.929982 -1.043846 3 1 0 -2.302756 -0.930198 0.985754 4 1 0 0.035177 -1.293210 -0.028793 5 1 0 0.035153 0.130236 -0.850968 6 1 0 0.035043 0.130566 0.792856 7 5 0 -1.996025 -0.344178 -0.028994 8 7 0 -0.336814 -0.344164 -0.028981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029636 0.000000 3 H 2.029606 2.029600 0.000000 4 H 3.156553 2.574529 2.574299 0.000000 5 H 2.574501 2.574313 3.156563 1.643828 0.000000 6 H 2.574166 3.156508 2.574440 1.643851 1.643823 7 B 1.211275 1.211270 1.211288 2.241974 2.241962 8 N 2.288664 2.288681 2.288679 1.019346 1.019351 6 7 8 6 H 0.000000 7 B 2.241887 0.000000 8 N 1.019344 1.659211 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.239363 1.058117 0.503497 2 1 0 1.239390 -0.965116 0.664578 3 1 0 1.239392 -0.093003 -1.168096 4 1 0 -1.098538 -0.856849 -0.408071 5 1 0 -1.098534 0.075054 0.946081 6 1 0 -1.098422 0.781857 -0.538029 7 5 0 0.932652 -0.000004 0.000013 8 7 0 -0.726559 -0.000006 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5107339 17.6153187 17.6152275 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4978429568 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246623425 A.U. after 12 cycles Convg = 0.6192D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061825 -0.000570784 -0.000006995 2 1 0.000056932 0.000283482 0.000488671 3 1 0.000070282 0.000284566 -0.000500494 4 1 -0.000726982 0.000133038 0.000008899 5 1 -0.000738027 -0.000065709 0.000117043 6 1 -0.000714815 -0.000065479 -0.000112644 7 5 -0.001738265 0.000000640 0.000022727 8 7 0.003729049 0.000000246 -0.000017207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003729049 RMS 0.000902625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001549225 RMS 0.000460533 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.25D-04 DEPred=-1.92D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 4.20D-02 DXNew= 1.0701D+00 1.2605D-01 Trust test= 1.18D+00 RLast= 4.20D-02 DXMaxT set to 6.36D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05807 0.05807 0.06987 0.06987 Eigenvalues --- 0.10321 0.14051 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22054 0.25069 0.25069 0.26960 Eigenvalues --- 0.44645 0.44664 0.44664 RFO step: Lambda=-2.98202062D-05 EMin= 8.94965049D-03 Quartic linear search produced a step of 0.22889. Iteration 1 RMS(Cart)= 0.00245430 RMS(Int)= 0.00001991 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28898 -0.00057 -0.00216 -0.00108 -0.00324 2.28574 R2 2.28897 -0.00056 -0.00216 -0.00104 -0.00320 2.28577 R3 2.28900 -0.00058 -0.00216 -0.00113 -0.00329 2.28571 R4 1.92629 -0.00039 -0.00030 -0.00091 -0.00121 1.92507 R5 1.92629 -0.00040 -0.00030 -0.00094 -0.00123 1.92506 R6 1.92628 -0.00038 -0.00029 -0.00090 -0.00119 1.92509 R7 3.13545 0.00155 0.00357 0.01024 0.01381 3.14927 A1 1.98652 -0.00010 -0.00266 0.00298 0.00028 1.98680 A2 1.98646 -0.00009 -0.00267 0.00315 0.00044 1.98689 A3 1.82680 0.00012 0.00343 -0.00381 -0.00041 1.82639 A4 1.98645 -0.00009 -0.00267 0.00305 0.00034 1.98679 A5 1.82683 0.00012 0.00338 -0.00379 -0.00045 1.82638 A6 1.82681 0.00011 0.00339 -0.00382 -0.00046 1.82635 A7 1.87578 0.00061 0.00131 0.00395 0.00525 1.88103 A8 1.87583 0.00060 0.00132 0.00378 0.00509 1.88092 A9 1.94435 -0.00057 -0.00122 -0.00363 -0.00487 1.93948 A10 1.87578 0.00060 0.00128 0.00388 0.00515 1.88092 A11 1.94433 -0.00057 -0.00121 -0.00369 -0.00492 1.93941 A12 1.94423 -0.00055 -0.00120 -0.00355 -0.00476 1.93946 D1 3.14125 0.00000 0.00000 -0.00007 -0.00008 3.14118 D2 -1.04750 0.00000 0.00000 -0.00003 -0.00003 -1.04753 D3 1.04683 0.00000 -0.00002 -0.00001 -0.00003 1.04681 D4 -1.04748 0.00000 0.00001 -0.00016 -0.00015 -1.04763 D5 1.04694 0.00000 0.00002 -0.00012 -0.00010 1.04685 D6 3.14128 0.00000 -0.00001 -0.00009 -0.00010 3.14118 D7 1.04689 0.00000 -0.00001 -0.00017 -0.00018 1.04671 D8 3.14132 0.00000 0.00000 -0.00013 -0.00013 3.14119 D9 -1.04753 0.00000 -0.00003 -0.00010 -0.00013 -1.04766 Item Value Threshold Converged? Maximum Force 0.001549 0.000015 NO RMS Force 0.000461 0.000010 NO Maximum Displacement 0.009662 0.000060 NO RMS Displacement 0.002452 0.000040 NO Predicted change in Energy=-2.251071D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.304026 0.826096 -0.028833 2 1 0 -2.304005 -0.929163 -1.042560 3 1 0 -2.303973 -0.929499 0.984387 4 1 0 0.035426 -1.294412 -0.028691 5 1 0 0.035362 0.130804 -0.852022 6 1 0 0.035408 0.131191 0.793863 7 5 0 -1.998221 -0.344167 -0.028978 8 7 0 -0.331701 -0.344162 -0.028968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.026963 0.000000 3 H 2.027000 2.026947 0.000000 4 H 3.157465 2.575709 2.575320 0.000000 5 H 2.575619 2.575360 3.157393 1.645939 0.000000 6 H 2.575398 3.157477 2.575668 1.645885 1.645885 7 B 1.209559 1.209576 1.209548 2.244701 2.244651 8 N 2.293375 2.293378 2.293330 1.018703 1.018698 6 7 8 6 H 0.000000 7 B 2.244700 0.000000 8 N 1.018715 1.666519 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241859 1.055699 -0.505011 2 1 0 1.241878 -0.090502 1.166756 3 1 0 1.241797 -0.965233 -0.661730 4 1 0 -1.097573 -0.857395 0.409711 5 1 0 -1.097504 0.783564 0.537647 6 1 0 -1.097589 0.073876 -0.947372 7 5 0 0.936064 -0.000003 -0.000018 8 7 0 -0.730455 0.000001 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5529664 17.5175558 17.5174087 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4499256574 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246883540 A.U. after 9 cycles Convg = 0.8612D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000038141 0.000114769 0.000006185 2 1 0.000045663 -0.000058730 -0.000091760 3 1 0.000028411 -0.000058238 0.000108905 4 1 -0.000212022 0.000048218 -0.000015207 5 1 -0.000198719 -0.000022689 0.000036037 6 1 -0.000225692 -0.000026506 -0.000045743 7 5 -0.000240565 -0.000000912 -0.000025804 8 7 0.000764783 0.000004088 0.000027387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764783 RMS 0.000186125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000182689 RMS 0.000104368 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.60D-05 DEPred=-2.25D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.0701D+00 5.8348D-02 Trust test= 1.16D+00 RLast= 1.94D-02 DXMaxT set to 6.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00895 0.05856 0.05856 0.06991 0.06991 Eigenvalues --- 0.08598 0.13221 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.24223 0.25069 0.25072 0.27464 Eigenvalues --- 0.44434 0.44664 0.44665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.21151874D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16531 -0.16531 Iteration 1 RMS(Cart)= 0.00064055 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28574 0.00010 -0.00054 0.00073 0.00019 2.28593 R2 2.28577 0.00009 -0.00053 0.00068 0.00015 2.28592 R3 2.28571 0.00011 -0.00054 0.00079 0.00025 2.28596 R4 1.92507 -0.00012 -0.00020 -0.00018 -0.00038 1.92469 R5 1.92506 -0.00011 -0.00020 -0.00015 -0.00035 1.92471 R6 1.92509 -0.00013 -0.00020 -0.00021 -0.00041 1.92468 R7 3.14927 0.00013 0.00228 0.00031 0.00259 3.15186 A1 1.98680 0.00008 0.00005 0.00066 0.00070 1.98751 A2 1.98689 0.00007 0.00007 0.00047 0.00055 1.98744 A3 1.82639 -0.00009 -0.00007 -0.00072 -0.00079 1.82560 A4 1.98679 0.00007 0.00006 0.00056 0.00062 1.98741 A5 1.82638 -0.00010 -0.00007 -0.00073 -0.00080 1.82558 A6 1.82635 -0.00008 -0.00008 -0.00066 -0.00074 1.82561 A7 1.88103 0.00016 0.00087 0.00056 0.00142 1.88245 A8 1.88092 0.00018 0.00084 0.00078 0.00162 1.88253 A9 1.93948 -0.00016 -0.00081 -0.00064 -0.00145 1.93802 A10 1.88092 0.00017 0.00085 0.00068 0.00153 1.88245 A11 1.93941 -0.00015 -0.00081 -0.00056 -0.00137 1.93804 A12 1.93946 -0.00017 -0.00079 -0.00070 -0.00149 1.93797 D1 3.14118 0.00000 -0.00001 0.00026 0.00025 3.14142 D2 -1.04753 0.00000 0.00000 0.00016 0.00015 -1.04738 D3 1.04681 0.00000 0.00000 0.00018 0.00017 1.04698 D4 -1.04763 0.00001 -0.00002 0.00035 0.00032 -1.04731 D5 1.04685 0.00000 -0.00002 0.00024 0.00023 1.04707 D6 3.14118 0.00000 -0.00002 0.00026 0.00025 3.14143 D7 1.04671 0.00001 -0.00003 0.00035 0.00032 1.04704 D8 3.14119 0.00000 -0.00002 0.00025 0.00023 3.14142 D9 -1.04766 0.00000 -0.00002 0.00027 0.00025 -1.04741 Item Value Threshold Converged? Maximum Force 0.000183 0.000015 NO RMS Force 0.000104 0.000010 NO Maximum Displacement 0.001691 0.000060 NO RMS Displacement 0.000641 0.000040 NO Predicted change in Energy=-1.196534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.303614 0.826432 -0.028894 2 1 0 -2.303557 -0.929450 -1.042778 3 1 0 -2.303615 -0.929556 0.984755 4 1 0 0.034873 -1.294746 -0.028886 5 1 0 0.034882 0.131065 -0.852259 6 1 0 0.034804 0.131269 0.794217 7 5 0 -1.998698 -0.344169 -0.028986 8 7 0 -0.330806 -0.344155 -0.028972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027580 0.000000 3 H 2.027555 2.027533 0.000000 4 H 3.157201 2.574814 2.574753 0.000000 5 H 2.574885 2.574740 3.157231 1.646476 0.000000 6 H 2.574677 3.157151 2.574850 1.646517 1.646477 7 B 1.209662 1.209656 1.209679 2.244773 2.244788 8 N 2.293958 2.293930 2.293972 1.018501 1.018511 6 7 8 6 H 0.000000 7 B 2.244734 0.000000 8 N 1.018499 1.667891 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241632 1.080325 0.450813 2 1 0 1.241595 -0.930600 0.710162 3 1 0 1.241665 -0.149757 -1.160980 4 1 0 -1.096823 -0.877221 -0.366231 5 1 0 -1.096859 0.121446 0.942794 6 1 0 -1.096771 0.755805 -0.576573 7 5 0 0.936733 0.000001 0.000016 8 7 0 -0.731158 -0.000001 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5065344 17.5030570 17.5029384 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4408217811 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246887841 A.U. after 9 cycles Convg = 0.7855D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004778 0.000045934 -0.000003385 2 1 -0.000006046 -0.000024252 -0.000044301 3 1 0.000010513 -0.000021751 0.000036105 4 1 -0.000040471 0.000010871 0.000007252 5 1 -0.000053281 -0.000003429 0.000009255 6 1 -0.000032850 -0.000002684 -0.000003680 7 5 0.000051803 0.000000886 0.000012976 8 7 0.000075110 -0.000005576 -0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075110 RMS 0.000029715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051563 RMS 0.000026186 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.30D-07 DEPred=-1.20D-06 R= 3.60D-01 Trust test= 3.60D-01 RLast= 4.90D-03 DXMaxT set to 6.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00896 0.05871 0.05873 0.06998 0.07001 Eigenvalues --- 0.08513 0.12396 0.16000 0.16000 0.16001 Eigenvalues --- 0.16087 0.22366 0.25069 0.25093 0.27292 Eigenvalues --- 0.43861 0.44664 0.44689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.37458775D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24760 -0.28575 0.03815 Iteration 1 RMS(Cart)= 0.00021915 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28593 0.00005 0.00017 0.00004 0.00021 2.28614 R2 2.28592 0.00005 0.00016 0.00008 0.00024 2.28615 R3 2.28596 0.00004 0.00019 -0.00003 0.00016 2.28612 R4 1.92469 -0.00002 -0.00005 -0.00003 -0.00008 1.92461 R5 1.92471 -0.00003 -0.00004 -0.00005 -0.00009 1.92462 R6 1.92468 -0.00001 -0.00006 0.00001 -0.00005 1.92463 R7 3.15186 -0.00005 0.00012 -0.00028 -0.00016 3.15169 A1 1.98751 0.00001 0.00016 -0.00017 -0.00001 1.98750 A2 1.98744 0.00002 0.00012 -0.00003 0.00009 1.98753 A3 1.82560 -0.00001 -0.00018 0.00017 -0.00001 1.82560 A4 1.98741 0.00002 0.00014 -0.00008 0.00006 1.98748 A5 1.82558 -0.00001 -0.00018 0.00015 -0.00003 1.82554 A6 1.82561 -0.00003 -0.00017 0.00002 -0.00015 1.82546 A7 1.88245 0.00004 0.00015 0.00022 0.00037 1.88282 A8 1.88253 0.00003 0.00021 0.00003 0.00024 1.88277 A9 1.93802 -0.00003 -0.00017 -0.00010 -0.00027 1.93775 A10 1.88245 0.00004 0.00018 0.00013 0.00031 1.88276 A11 1.93804 -0.00004 -0.00015 -0.00020 -0.00035 1.93768 A12 1.93797 -0.00003 -0.00019 -0.00005 -0.00024 1.93773 D1 3.14142 0.00000 0.00006 -0.00014 -0.00007 3.14135 D2 -1.04738 0.00000 0.00004 -0.00006 -0.00002 -1.04740 D3 1.04698 0.00000 0.00004 -0.00007 -0.00003 1.04695 D4 -1.04731 0.00000 0.00009 -0.00018 -0.00010 -1.04741 D5 1.04707 0.00000 0.00006 -0.00011 -0.00005 1.04703 D6 3.14143 0.00000 0.00006 -0.00012 -0.00006 3.14137 D7 1.04704 0.00000 0.00009 -0.00019 -0.00011 1.04693 D8 3.14142 0.00000 0.00006 -0.00012 -0.00006 3.14136 D9 -1.04741 0.00000 0.00007 -0.00013 -0.00007 -1.04748 Item Value Threshold Converged? Maximum Force 0.000052 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.000545 0.000060 NO RMS Displacement 0.000219 0.000040 NO Predicted change in Energy=-5.181971D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.303482 0.826560 -0.028901 2 1 0 -2.303412 -0.929466 -1.042921 3 1 0 -2.303353 -0.929641 0.984829 4 1 0 0.034636 -1.294824 -0.028805 5 1 0 0.034594 0.131076 -0.852325 6 1 0 0.034609 0.131306 0.794277 7 5 0 -1.998563 -0.344155 -0.028995 8 7 0 -0.330758 -0.344166 -0.028960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027773 0.000000 3 H 2.027779 2.027750 0.000000 4 H 3.157066 2.574565 2.574297 0.000000 5 H 2.574553 2.574363 3.156937 1.646626 0.000000 6 H 2.574427 3.157035 2.574487 1.646605 1.646601 7 B 1.209773 1.209780 1.209764 2.244475 2.244425 8 N 2.293957 2.293916 2.293835 1.018461 1.018463 6 7 8 6 H 0.000000 7 B 2.244466 0.000000 8 N 1.018472 1.667805 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241571 1.137023 -0.278841 2 1 0 1.241521 -0.327081 1.124107 3 1 0 1.241399 -0.810032 -0.845291 4 1 0 -1.096560 -0.923350 0.226207 5 1 0 -1.096484 0.657617 0.686557 6 1 0 -1.096550 0.265805 -0.912749 7 5 0 0.936645 0.000000 -0.000009 8 7 0 -0.731160 0.000003 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4930008 17.5054778 17.5054072 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4418598702 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246904363 A.U. after 9 cycles Convg = 0.4944D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001428 0.000003894 -0.000001830 2 1 -0.000005131 0.000006049 -0.000002253 3 1 -0.000006874 0.000000400 0.000004238 4 1 0.000000053 -0.000004913 -0.000000838 5 1 -0.000000590 -0.000003058 -0.000001384 6 1 -0.000001439 -0.000010767 -0.000000977 7 5 0.000036546 -0.000015230 0.000000880 8 7 -0.000023993 0.000023625 0.000002163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036546 RMS 0.000011211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025970 RMS 0.000006236 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.65D-06 DEPred=-5.18D-08 R= 3.19D+01 SS= 1.41D+00 RLast= 8.87D-04 DXNew= 1.0701D+00 2.6622D-03 Trust test= 3.19D+01 RLast= 8.87D-04 DXMaxT set to 6.36D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00900 0.05820 0.05890 0.06904 0.07010 Eigenvalues --- 0.09477 0.10986 0.15916 0.16000 0.16000 Eigenvalues --- 0.16366 0.20258 0.25069 0.25160 0.27718 Eigenvalues --- 0.43742 0.44676 0.44852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12858 -0.16021 0.02632 0.00530 Iteration 1 RMS(Cart)= 0.00006564 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28614 0.00000 0.00004 0.00000 0.00004 2.28618 R2 2.28615 0.00000 0.00004 -0.00001 0.00003 2.28618 R3 2.28612 0.00001 0.00003 0.00001 0.00004 2.28617 R4 1.92461 0.00000 0.00001 0.00000 0.00001 1.92462 R5 1.92462 0.00000 0.00001 -0.00001 0.00000 1.92462 R6 1.92463 -0.00001 0.00001 -0.00002 -0.00001 1.92462 R7 3.15169 -0.00003 -0.00018 -0.00009 -0.00027 3.15142 A1 1.98750 0.00000 -0.00002 -0.00007 -0.00009 1.98741 A2 1.98753 0.00000 -0.00001 -0.00004 -0.00005 1.98748 A3 1.82560 -0.00001 0.00003 -0.00004 -0.00002 1.82558 A4 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98746 A5 1.82554 0.00001 0.00002 0.00007 0.00009 1.82564 A6 1.82546 0.00001 0.00001 0.00011 0.00011 1.82557 A7 1.88282 0.00000 -0.00003 0.00001 -0.00001 1.88280 A8 1.88277 0.00000 -0.00005 0.00001 -0.00004 1.88273 A9 1.93775 0.00000 0.00004 -0.00006 -0.00003 1.93773 A10 1.88276 0.00000 -0.00004 0.00008 0.00005 1.88281 A11 1.93768 0.00000 0.00002 -0.00001 0.00001 1.93769 A12 1.93773 0.00000 0.00004 -0.00002 0.00002 1.93775 D1 3.14135 0.00000 -0.00002 0.00009 0.00008 3.14143 D2 -1.04740 0.00000 -0.00001 0.00006 0.00005 -1.04735 D3 1.04695 0.00000 -0.00001 0.00014 0.00013 1.04708 D4 -1.04741 0.00000 -0.00002 0.00003 0.00001 -1.04740 D5 1.04703 0.00000 -0.00001 -0.00001 -0.00002 1.04700 D6 3.14137 0.00000 -0.00001 0.00008 0.00006 3.14143 D7 1.04693 0.00000 -0.00002 0.00011 0.00009 1.04702 D8 3.14136 0.00000 -0.00001 0.00007 0.00006 3.14142 D9 -1.04748 0.00000 -0.00002 0.00016 0.00014 -1.04733 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000189 0.000060 NO RMS Displacement 0.000066 0.000040 NO Predicted change in Energy=-5.328824D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.303408 0.826541 -0.028947 2 1 0 -2.303408 -0.929478 -1.042914 3 1 0 -2.303366 -0.929621 0.984861 4 1 0 0.034601 -1.294802 -0.028836 5 1 0 0.034541 0.131113 -0.852322 6 1 0 0.034574 0.131265 0.794303 7 5 0 -1.998463 -0.344188 -0.028987 8 7 0 -0.330801 -0.344141 -0.028960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027740 0.000000 3 H 2.027785 2.027774 0.000000 4 H 3.156958 2.574511 2.574302 0.000000 5 H 2.574407 2.574332 3.156930 1.646623 0.000000 6 H 2.574356 3.157008 2.574443 1.646580 1.646625 7 B 1.209792 1.209795 1.209787 2.244330 2.244303 8 N 2.293834 2.293883 2.293825 1.018467 1.018463 6 7 8 6 H 0.000000 7 B 2.244349 0.000000 8 N 1.018466 1.667662 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241468 0.631980 -0.985503 2 1 0 1.241541 0.537488 1.040034 3 1 0 1.241441 -1.169479 -0.054559 4 1 0 -1.096488 -0.513316 0.800172 5 1 0 -1.096440 0.949652 0.044468 6 1 0 -1.096520 -0.436321 -0.844607 7 5 0 0.936552 -0.000012 -0.000004 8 7 0 -0.731109 0.000008 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4931059 17.5075461 17.5074214 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4430647274 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246902378 A.U. after 9 cycles Convg = 0.6667D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003131 -0.000003142 0.000001821 2 1 0.000013141 0.000005148 0.000006174 3 1 0.000007523 0.000008448 -0.000003973 4 1 0.000000886 -0.000001017 -0.000007153 5 1 -0.000008960 0.000000228 0.000000134 6 1 -0.000007647 -0.000000803 0.000001516 7 5 -0.000037418 -0.000013893 0.000005678 8 7 0.000029343 0.000005032 -0.000004197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037418 RMS 0.000011417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018049 RMS 0.000006641 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.99D-07 DEPred=-5.33D-09 R=-3.73D+01 Trust test=-3.73D+01 RLast= 4.21D-04 DXMaxT set to 3.18D-01 ITU= -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00813 0.05047 0.05894 0.06277 0.07006 Eigenvalues --- 0.10221 0.13512 0.15731 0.16000 0.16259 Eigenvalues --- 0.19604 0.20406 0.25174 0.25456 0.31571 Eigenvalues --- 0.43518 0.44761 0.44919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.77511 0.13357 0.15334 -0.06731 0.00529 Iteration 1 RMS(Cart)= 0.00006435 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28618 0.00000 0.00000 0.00000 0.00000 2.28618 R2 2.28618 -0.00001 0.00000 -0.00002 -0.00002 2.28616 R3 2.28617 -0.00001 0.00001 -0.00003 -0.00003 2.28614 R4 1.92462 0.00000 -0.00001 0.00001 0.00000 1.92462 R5 1.92462 0.00000 -0.00001 -0.00001 -0.00002 1.92460 R6 1.92462 0.00000 -0.00001 0.00000 -0.00001 1.92461 R7 3.15142 0.00001 0.00016 -0.00005 0.00011 3.15153 A1 1.98741 0.00001 0.00006 -0.00004 0.00003 1.98743 A2 1.98748 0.00000 0.00003 -0.00001 0.00002 1.98750 A3 1.82558 -0.00001 -0.00004 -0.00001 -0.00005 1.82553 A4 1.98746 0.00001 0.00003 0.00005 0.00008 1.98755 A5 1.82564 -0.00002 -0.00007 -0.00003 -0.00009 1.82554 A6 1.82557 0.00000 -0.00006 0.00004 -0.00002 1.82556 A7 1.88280 0.00000 0.00003 0.00001 0.00004 1.88284 A8 1.88273 0.00000 0.00006 -0.00001 0.00005 1.88278 A9 1.93773 0.00000 -0.00003 0.00000 -0.00003 1.93770 A10 1.88281 0.00001 0.00003 0.00005 0.00007 1.88289 A11 1.93769 -0.00001 -0.00003 -0.00004 -0.00007 1.93762 A12 1.93775 -0.00001 -0.00005 -0.00001 -0.00006 1.93769 D1 3.14143 0.00000 0.00000 0.00012 0.00013 3.14156 D2 -1.04735 0.00000 0.00000 0.00011 0.00011 -1.04724 D3 1.04708 0.00000 -0.00002 0.00014 0.00012 1.04720 D4 -1.04740 0.00000 0.00003 0.00006 0.00009 -1.04731 D5 1.04700 0.00000 0.00002 0.00005 0.00007 1.04708 D6 3.14143 0.00000 0.00001 0.00008 0.00008 3.14152 D7 1.04702 0.00000 0.00001 0.00013 0.00014 1.04715 D8 3.14142 0.00000 0.00001 0.00011 0.00012 3.14154 D9 -1.04733 0.00000 -0.00001 0.00014 0.00013 -1.04721 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000143 0.000060 NO RMS Displacement 0.000064 0.000040 NO Predicted change in Energy=-2.432514D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.303383 0.826547 -0.028992 2 1 0 -2.303339 -0.929513 -1.042901 3 1 0 -2.303369 -0.929565 0.984906 4 1 0 0.034600 -1.294816 -0.028912 5 1 0 0.034490 0.131164 -0.852313 6 1 0 0.034545 0.131214 0.794345 7 5 0 -1.998497 -0.344197 -0.028973 8 7 0 -0.330777 -0.344147 -0.028961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027747 0.000000 3 H 2.027787 2.027807 0.000000 4 H 3.156952 2.574409 2.574360 0.000000 5 H 2.574309 2.574258 3.156913 1.646636 0.000000 6 H 2.574351 3.156948 2.574375 1.646607 1.646658 7 B 1.209792 1.209783 1.209774 2.244362 2.244303 8 N 2.293840 2.293846 2.293853 1.018466 1.018454 6 7 8 6 H 0.000000 7 B 2.244355 0.000000 8 N 1.018460 1.667720 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241452 0.381558 -1.106813 2 1 0 1.241456 0.767789 0.883811 3 1 0 1.241453 -1.149318 0.222976 4 1 0 -1.096493 -0.309872 0.898751 5 1 0 -1.096396 0.933314 -0.181016 6 1 0 -1.096477 -0.623421 -0.717727 7 5 0 0.936587 -0.000016 0.000010 8 7 0 -0.731133 0.000004 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4916383 17.5070284 17.5068815 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427665862 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246892552 A.U. after 8 cycles Convg = 0.8465D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008708 -0.000007305 0.000008580 2 1 -0.000000946 -0.000002145 0.000006016 3 1 0.000000077 -0.000003564 0.000002389 4 1 0.000004161 0.000007405 -0.000011089 5 1 0.000008580 0.000006924 -0.000003481 6 1 0.000002589 0.000007615 -0.000004249 7 5 0.000011842 0.000016108 -0.000010681 8 7 -0.000017596 -0.000025039 0.000012515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025039 RMS 0.000009750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016025 RMS 0.000005149 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 9.83D-07 DEPred=-2.43D-09 R=-4.04D+02 Trust test=-4.04D+02 RLast= 4.06D-04 DXMaxT set to 1.59D-01 ITU= -1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00732 0.05654 0.06144 0.06899 0.07727 Eigenvalues --- 0.09837 0.13113 0.15990 0.16200 0.16735 Eigenvalues --- 0.18569 0.24543 0.25059 0.29253 0.31723 Eigenvalues --- 0.43435 0.44838 0.48697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.57975 0.24459 0.16958 0.00408 0.00200 Iteration 1 RMS(Cart)= 0.00002460 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 (DIIS) (GDIIS) (Total) R1 2.28618 0.00000 -0.00001 0.00000 -0.00001 2.28617 R2 2.28616 0.00000 0.00000 -0.00001 -0.00001 2.28615 R3 2.28614 0.00000 0.00000 0.00001 0.00001 2.28615 R4 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 R5 1.92460 0.00001 0.00001 0.00000 0.00001 1.92461 R6 1.92461 0.00000 0.00001 -0.00001 0.00000 1.92461 R7 3.15153 0.00000 0.00000 -0.00004 -0.00004 3.15150 A1 1.98743 0.00000 0.00000 0.00000 0.00000 1.98743 A2 1.98750 -0.00001 0.00000 -0.00003 -0.00003 1.98747 A3 1.82553 0.00002 0.00003 0.00003 0.00005 1.82558 A4 1.98755 0.00000 -0.00003 0.00001 -0.00002 1.98753 A5 1.82554 0.00000 0.00002 -0.00002 0.00001 1.82555 A6 1.82556 0.00000 -0.00001 0.00002 0.00000 1.82556 A7 1.88284 -0.00001 -0.00002 -0.00002 -0.00004 1.88280 A8 1.88278 0.00000 -0.00002 0.00003 0.00001 1.88280 A9 1.93770 0.00001 0.00002 0.00001 0.00003 1.93773 A10 1.88289 -0.00001 -0.00004 0.00001 -0.00004 1.88285 A11 1.93762 0.00001 0.00003 -0.00001 0.00002 1.93765 A12 1.93769 0.00000 0.00003 -0.00002 0.00001 1.93770 D1 3.14156 0.00000 -0.00007 0.00010 0.00004 -3.14159 D2 -1.04724 0.00000 -0.00006 0.00008 0.00002 -1.04722 D3 1.04720 -0.00001 -0.00007 0.00007 -0.00001 1.04719 D4 -1.04731 0.00001 -0.00004 0.00011 0.00007 -1.04724 D5 1.04708 0.00000 -0.00003 0.00008 0.00005 1.04713 D6 3.14152 0.00000 -0.00005 0.00007 0.00002 3.14154 D7 1.04715 0.00000 -0.00007 0.00012 0.00005 1.04720 D8 3.14154 0.00000 -0.00006 0.00009 0.00003 3.14157 D9 -1.04721 0.00000 -0.00008 0.00009 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000064 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-1.196458D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.303417 0.826543 -0.028997 2 1 0 -2.303337 -0.929524 -1.042886 3 1 0 -2.303374 -0.929541 0.984909 4 1 0 0.034609 -1.294817 -0.028943 5 1 0 0.034514 0.131168 -0.852295 6 1 0 0.034546 0.131203 0.794346 7 5 0 -1.998485 -0.344186 -0.028977 8 7 0 -0.330786 -0.344156 -0.028959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027767 2.027795 0.000000 4 H 3.156983 2.574396 2.574391 0.000000 5 H 2.574352 2.574285 3.156920 1.646616 0.000000 6 H 2.574386 3.156938 2.574367 1.646614 1.646640 7 B 1.209789 1.209779 1.209778 2.244365 2.244304 8 N 2.293864 2.293831 2.293841 1.018465 1.018460 6 7 8 6 H 0.000000 7 B 2.244342 0.000000 8 N 1.018461 1.667699 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241499 0.200057 -1.153498 2 1 0 1.241445 0.898964 0.749992 3 1 0 1.241454 -1.099010 0.403507 4 1 0 -1.096514 -0.162457 0.936674 5 1 0 -1.096416 0.892453 -0.327648 6 1 0 -1.096471 -0.729964 -0.609053 7 5 0 0.936575 -0.000008 0.000013 8 7 0 -0.731125 -0.000001 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4925226 17.5071942 17.5070883 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4428964866 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246888607 A.U. after 8 cycles Convg = 0.4348D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008369 -0.000000674 0.000000316 2 1 -0.000001476 -0.000000774 0.000003034 3 1 -0.000009358 0.000003688 -0.000001391 4 1 -0.000004469 -0.000003348 0.000001148 5 1 0.000007602 -0.000003897 0.000003026 6 1 0.000003170 0.000000247 0.000001080 7 5 0.000001032 -0.000003136 0.000004362 8 7 -0.000004870 0.000007894 -0.000011574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011574 RMS 0.000004837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015419 RMS 0.000004641 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 3.95D-07 DEPred=-1.20D-09 R=-3.30D+02 Trust test=-3.30D+02 RLast= 1.54D-04 DXMaxT set to 7.95D-02 ITU= -1 -1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00445 0.05164 0.06081 0.06767 0.07901 Eigenvalues --- 0.09524 0.11513 0.15123 0.16049 0.16688 Eigenvalues --- 0.22343 0.24833 0.25197 0.30733 0.42698 Eigenvalues --- 0.43919 0.45384 0.69255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.65737 0.27013 0.13612 -0.15308 0.08947 Iteration 1 RMS(Cart)= 0.00005787 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 (DIIS) (GDIIS) (Total) R1 2.28617 0.00000 -0.00001 0.00000 -0.00002 2.28616 R2 2.28615 0.00000 -0.00002 0.00000 -0.00002 2.28613 R3 2.28615 0.00000 -0.00001 0.00002 0.00000 2.28615 R4 1.92462 0.00000 0.00001 -0.00001 0.00000 1.92462 R5 1.92461 0.00000 0.00001 0.00000 0.00000 1.92461 R6 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 R7 3.15150 0.00000 0.00000 -0.00004 -0.00004 3.15146 A1 1.98743 0.00000 -0.00001 0.00003 0.00002 1.98746 A2 1.98747 0.00000 0.00000 -0.00004 -0.00005 1.98743 A3 1.82558 -0.00001 -0.00001 0.00000 -0.00001 1.82557 A4 1.98753 -0.00001 -0.00001 -0.00001 -0.00001 1.98751 A5 1.82555 0.00000 0.00001 -0.00004 -0.00002 1.82553 A6 1.82556 0.00002 0.00002 0.00006 0.00008 1.82564 A7 1.88280 0.00000 -0.00002 -0.00001 -0.00004 1.88276 A8 1.88280 0.00000 -0.00003 0.00006 0.00003 1.88283 A9 1.93773 -0.00001 0.00001 -0.00002 0.00000 1.93773 A10 1.88285 0.00000 -0.00002 -0.00001 -0.00003 1.88282 A11 1.93765 0.00001 0.00003 0.00002 0.00005 1.93770 A12 1.93770 0.00000 0.00002 -0.00004 -0.00001 1.93769 D1 -3.14159 0.00000 -0.00001 0.00011 0.00010 -3.14149 D2 -1.04722 0.00000 -0.00001 0.00010 0.00009 -1.04713 D3 1.04719 0.00000 0.00000 0.00007 0.00008 1.04727 D4 -1.04724 0.00000 -0.00002 0.00013 0.00011 -1.04713 D5 1.04713 0.00000 -0.00002 0.00012 0.00010 1.04723 D6 3.14154 0.00000 -0.00001 0.00009 0.00008 -3.14156 D7 1.04720 0.00000 -0.00001 0.00014 0.00012 1.04732 D8 3.14157 0.00000 -0.00001 0.00012 0.00011 -3.14150 D9 -1.04720 0.00000 0.00000 0.00009 0.00010 -1.04710 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000163 0.000060 NO RMS Displacement 0.000058 0.000040 NO Predicted change in Energy=-1.206798D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.303399 0.826527 -0.029015 2 1 0 -2.303306 -0.929574 -1.042845 3 1 0 -2.303440 -0.929491 0.984935 4 1 0 0.034605 -1.294812 -0.029029 5 1 0 0.034542 0.131214 -0.852269 6 1 0 0.034534 0.131173 0.794357 7 5 0 -1.998473 -0.344196 -0.028965 8 7 0 -0.330793 -0.344153 -0.028969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027731 2.027780 0.000000 4 H 3.156951 2.574306 2.574498 0.000000 5 H 2.574329 2.574320 3.156988 1.646594 0.000000 6 H 2.574371 3.156896 2.574383 1.646633 1.646626 7 B 1.209781 1.209770 1.209780 2.244344 2.244325 8 N 2.293832 2.293789 2.293896 1.018463 1.018462 6 7 8 6 H 0.000000 7 B 2.244315 0.000000 8 N 1.018462 1.667680 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241467 -0.350382 -1.117055 2 1 0 1.241393 1.142629 0.255045 3 1 0 1.241555 -0.792196 0.861959 4 1 0 -1.096498 0.284612 0.907061 5 1 0 -1.096472 0.643239 -0.700004 6 1 0 -1.096441 -0.927872 -0.207068 7 5 0 0.936563 0.000010 0.000008 8 7 0 -0.731117 -0.000011 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934758 17.5074199 17.5073135 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4430800789 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246899958 A.U. after 9 cycles Convg = 0.2950D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006516 -0.000000670 -0.000007477 2 1 -0.000004495 -0.000004838 -0.000005647 3 1 0.000005461 -0.000002027 -0.000003258 4 1 0.000004707 0.000002149 0.000012957 5 1 -0.000002496 0.000004198 0.000001467 6 1 0.000006279 0.000000654 0.000003254 7 5 0.000006064 0.000010491 0.000005241 8 7 -0.000009005 -0.000009957 -0.000006536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012957 RMS 0.000006080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011694 RMS 0.000004856 Search for a local minimum. Step number 11 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.14D-06 DEPred=-1.21D-09 R= 9.41D+02 SS= 1.41D+00 RLast= 3.29D-04 DXNew= 1.3377D-01 9.8581D-04 Trust test= 9.41D+02 RLast= 3.29D-04 DXMaxT set to 7.95D-02 ITU= 1 -1 -1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00653 0.06043 0.06638 0.07433 0.07862 Eigenvalues --- 0.10569 0.11203 0.16064 0.17096 0.19156 Eigenvalues --- 0.21103 0.25190 0.27276 0.29726 0.43215 Eigenvalues --- 0.44795 0.46322 0.63540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.38096 0.27180 0.08335 0.19283 0.07106 Iteration 1 RMS(Cart)= 0.00004387 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 (DIIS) (GDIIS) (Total) R1 2.28616 0.00000 0.00001 0.00000 0.00000 2.28616 R2 2.28613 0.00001 0.00002 0.00000 0.00002 2.28615 R3 2.28615 0.00000 0.00000 -0.00001 -0.00001 2.28614 R4 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 R5 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 R6 1.92461 0.00000 0.00000 0.00000 0.00001 1.92462 R7 3.15146 0.00000 0.00003 0.00000 0.00002 3.15148 A1 1.98746 -0.00001 -0.00001 0.00000 -0.00002 1.98744 A2 1.98743 0.00000 0.00004 0.00000 0.00004 1.98746 A3 1.82557 0.00001 0.00000 0.00001 0.00001 1.82558 A4 1.98751 0.00000 -0.00001 0.00000 -0.00001 1.98751 A5 1.82553 0.00001 0.00003 0.00000 0.00002 1.82555 A6 1.82564 -0.00001 -0.00006 0.00001 -0.00005 1.82560 A7 1.88276 0.00000 0.00003 0.00001 0.00004 1.88280 A8 1.88283 -0.00001 -0.00004 -0.00001 -0.00005 1.88278 A9 1.93773 0.00001 0.00000 0.00001 0.00001 1.93773 A10 1.88282 0.00000 0.00001 -0.00001 0.00000 1.88282 A11 1.93770 -0.00001 -0.00002 0.00001 -0.00002 1.93768 A12 1.93769 0.00001 0.00002 0.00000 0.00002 1.93771 D1 -3.14149 0.00000 -0.00012 0.00002 -0.00009 -3.14158 D2 -1.04713 0.00000 -0.00010 0.00004 -0.00005 -1.04718 D3 1.04727 0.00000 -0.00009 0.00004 -0.00005 1.04722 D4 -1.04713 0.00000 -0.00012 0.00002 -0.00010 -1.04723 D5 1.04723 0.00000 -0.00010 0.00004 -0.00006 1.04717 D6 -3.14156 0.00000 -0.00009 0.00003 -0.00005 3.14157 D7 1.04732 0.00000 -0.00014 0.00002 -0.00012 1.04721 D8 -3.14150 0.00000 -0.00011 0.00004 -0.00008 -3.14158 D9 -1.04710 0.00000 -0.00011 0.00003 -0.00007 -1.04718 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000137 0.000060 NO RMS Displacement 0.000044 0.000040 NO Predicted change in Energy=-9.369066D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.303414 0.826535 -0.029002 2 1 0 -2.303344 -0.929540 -1.042870 3 1 0 -2.303400 -0.929532 0.984909 4 1 0 0.034611 -1.294812 -0.028957 5 1 0 0.034536 0.131187 -0.852284 6 1 0 0.034555 0.131192 0.794343 7 5 0 -1.998483 -0.344188 -0.028973 8 7 0 -0.330791 -0.344154 -0.028967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027740 0.000000 3 H 2.027754 2.027779 0.000000 4 H 3.156973 2.574389 2.574422 0.000000 5 H 2.574357 2.574325 3.156952 1.646616 0.000000 6 H 2.574393 3.156941 2.574390 1.646606 1.646627 7 B 1.209784 1.209779 1.209776 2.244361 2.244324 8 N 2.293852 2.293827 2.293861 1.018465 1.018461 6 7 8 6 H 0.000000 7 B 2.244344 0.000000 8 N 1.018465 1.667692 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241487 0.227506 -1.148400 2 1 0 1.241445 0.880826 0.771211 3 1 0 1.241491 -1.108302 0.377183 4 1 0 -1.096510 -0.184733 0.932540 5 1 0 -1.096450 0.899988 -0.306299 6 1 0 -1.096477 -0.715253 -0.626261 7 5 0 0.936572 -0.000006 0.000009 8 7 0 -0.731121 -0.000001 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932505 17.5072015 17.5071218 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4429280872 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651154. SCF Done: E(RB3LYP) = -83.2246893559 A.U. after 9 cycles Convg = 0.3225D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004986 0.000002940 0.000000553 2 1 -0.000000714 -0.000000833 0.000002590 3 1 -0.000007405 0.000004577 0.000001536 4 1 -0.000001997 -0.000004264 -0.000000249 5 1 0.000006110 -0.000007344 -0.000000228 6 1 -0.000000514 -0.000000170 -0.000001011 7 5 0.000004128 -0.000005822 -0.000000850 8 7 -0.000004593 0.000010914 -0.000002342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010914 RMS 0.000004243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010775 RMS 0.000003286 Search for a local minimum. Step number 12 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= 6.40D-07 DEPred=-9.37D-10 R=-6.83D+02 Trust test=-6.83D+02 RLast= 2.52D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00762 0.04011 0.06359 0.07183 0.08370 Eigenvalues --- 0.08572 0.12091 0.15766 0.16854 0.20352 Eigenvalues --- 0.21373 0.26071 0.26627 0.30163 0.43344 Eigenvalues --- 0.44681 0.47014 0.72314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.67448 0.31081 -0.20649 0.04568 0.17551 Iteration 1 RMS(Cart)= 0.00000850 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 (DIIS) (GDIIS) (Total) R1 2.28616 0.00000 0.00000 0.00000 0.00000 2.28616 R2 2.28615 0.00000 0.00000 0.00000 0.00000 2.28615 R3 2.28614 0.00000 0.00001 -0.00001 0.00000 2.28614 R4 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 R5 1.92461 0.00000 0.00000 0.00000 0.00000 1.92461 R6 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 R7 3.15148 0.00000 -0.00002 0.00001 -0.00001 3.15147 A1 1.98744 0.00000 0.00000 0.00000 0.00000 1.98744 A2 1.98746 0.00000 -0.00001 0.00000 -0.00001 1.98745 A3 1.82558 -0.00001 -0.00001 0.00000 0.00000 1.82558 A4 1.98751 0.00000 -0.00001 0.00000 -0.00001 1.98750 A5 1.82555 0.00000 0.00001 0.00000 0.00000 1.82556 A6 1.82560 0.00001 0.00002 0.00000 0.00002 1.82561 A7 1.88280 0.00000 -0.00001 -0.00001 -0.00001 1.88279 A8 1.88278 0.00000 0.00000 -0.00001 -0.00001 1.88277 A9 1.93773 0.00000 0.00000 0.00001 0.00000 1.93774 A10 1.88282 0.00000 0.00000 0.00000 0.00000 1.88281 A11 1.93768 0.00001 0.00001 0.00001 0.00002 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 -1.04718 0.00000 -0.00001 -0.00001 -0.00001 -1.04720 D3 1.04722 0.00000 -0.00001 0.00000 0.00000 1.04722 D4 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D5 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04716 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D8 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D9 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04717 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-3.637174D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8718 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8732 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5979 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8757 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5965 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5989 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8764 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8752 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0239 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8775 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0211 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0225 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9992 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9991 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0013 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0017 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9984 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9988 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0006 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9993 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.303414 0.826535 -0.029002 2 1 0 -2.303344 -0.929540 -1.042870 3 1 0 -2.303400 -0.929532 0.984909 4 1 0 0.034611 -1.294812 -0.028957 5 1 0 0.034536 0.131187 -0.852284 6 1 0 0.034555 0.131192 0.794343 7 5 0 -1.998483 -0.344188 -0.028973 8 7 0 -0.330791 -0.344154 -0.028967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027740 0.000000 3 H 2.027754 2.027779 0.000000 4 H 3.156973 2.574389 2.574422 0.000000 5 H 2.574357 2.574325 3.156952 1.646616 0.000000 6 H 2.574393 3.156941 2.574390 1.646606 1.646627 7 B 1.209784 1.209779 1.209776 2.244361 2.244324 8 N 2.293852 2.293827 2.293861 1.018465 1.018461 6 7 8 6 H 0.000000 7 B 2.244344 0.000000 8 N 1.018465 1.667692 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241487 0.227506 -1.148400 2 1 0 1.241445 0.880826 0.771211 3 1 0 1.241491 -1.108302 0.377183 4 1 0 -1.096510 -0.184733 0.932540 5 1 0 -1.096450 0.899988 -0.306299 6 1 0 -1.096477 -0.715253 -0.626261 7 5 0 0.936572 -0.000006 0.000009 8 7 0 -0.731121 -0.000001 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932505 17.5072015 17.5071218 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54792 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66859 0.78884 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88744 0.95664 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18493 1.18494 1.44166 1.54917 1.54918 Alpha virt. eigenvalues -- 1.66104 1.76102 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69201 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90681 3.04078 3.16380 Alpha virt. eigenvalues -- 3.21911 3.21911 3.40200 3.40202 3.63700 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766687 -0.020037 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020037 0.766693 -0.020031 -0.001442 -0.001442 0.003406 3 H -0.020034 -0.020031 0.766678 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418938 -0.021357 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418932 -0.021356 6 H -0.001442 0.003406 -0.001442 -0.021358 -0.021356 0.418938 7 B 0.417381 0.417379 0.417381 -0.017554 -0.017555 -0.017555 8 N -0.027571 -0.027573 -0.027570 0.338535 0.338536 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417379 -0.027573 3 H 0.417381 -0.027570 4 H -0.017554 0.338535 5 H -0.017555 0.338536 6 H -0.017555 0.338533 7 B 3.582102 0.182979 8 N 0.182979 6.475553 Mulliken atomic charges: 1 1 H -0.116947 2 H -0.116952 3 H -0.116946 4 H 0.302275 5 H 0.302277 6 H 0.302275 7 B 0.035441 8 N -0.591423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315405 8 N 0.315405 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0000 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1087 YY= -15.5735 ZZ= -15.5736 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3568 YY= 0.1785 ZZ= 0.1783 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3852 YYY= 0.8810 ZZZ= 1.3252 XYY= -8.1062 XXY= -0.0001 XXZ= 0.0001 XZZ= -8.1062 YZZ= -0.8811 YYZ= -1.3255 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6753 YYYY= -34.2851 ZZZZ= -34.2848 XXXY= 0.0002 XXXZ= -0.0002 YYYX= -0.4339 YYYZ= 0.0000 ZZZX= -0.6527 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5138 YYZZ= -11.4283 XXYZ= 0.0000 YYXZ= 0.6526 ZZXY= 0.4339 N-N= 4.044292808719D+01 E-N=-2.729735718046D+02 KE= 8.236810038735D+01 1|1|UNPC-CHWS-274|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CWJ10|25-Feb-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 optimisation||0, 1|H,-2.3034143278,0.8265351914,-0.0290017323|H,-2.3033440014,-0.929540 4438,-1.0428698419|H,-2.3033999691,-0.9295316147,0.9849086763|H,0.0346 108992,-1.294812464,-0.0289568362|H,0.0345362466,0.1311872222,-0.85228 40269|H,0.0345549472,0.1311921782,0.7943427492|B,-1.9984831661,-0.3441 881619,-0.0289728086|N,-0.3307908185,-0.3441536373,-0.0289674996||Vers ion=EM64W-G09RevC.01|State=1-A|HF=-83.2246894|RMSD=3.225e-009|RMSF=4.2 43e-006|Dipole=2.1893032,0.0000415,0.0000271|Quadrupole=-0.265251,0.13 25811,0.1326699,-0.0000481,-0.0000127,-0.0000264|PG=C01 [X(B1H6N1)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 11:31:13 2013.