Entering Link 1 = C:\G09W\l1.exe PID= 5300. 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 18-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\NH3BH3_opt.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- NH3BH3_opt_31G -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 3.03453 1.14543 0. H 3.03431 -0.42184 -0.90492 H 3.03425 -0.42188 0.90486 H 5.3254 -0.94418 0.00006 H 5.32492 0.62304 -0.90498 H 5.32494 0.62313 0.90492 B 4.9299 0.1005 0. N 3.42965 0.1005 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.117 estimate D2E/DX2 ! ! R5 R(5,7) 1.1172 estimate D2E/DX2 ! ! R6 R(6,7) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5002 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1957 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7359 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1987 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7071 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7282 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9967 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0088 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9984 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9958 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.992 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9866 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -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 3.034534 1.145434 0.000000 2 1 0 3.034312 -0.421839 -0.904922 3 1 0 3.034253 -0.421884 0.904863 4 1 0 5.325398 -0.944176 0.000060 5 1 0 5.324920 0.623045 -0.904978 6 1 0 5.324938 0.623127 0.904921 7 5 0 4.929898 0.100503 0.000000 8 7 0 3.429648 0.100503 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 B 2.164321 2.164479 2.164517 1.117038 1.117174 8 N 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 B 1.117173 0.000000 8 N 2.164288 1.500250 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274192595 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1836739615 A.U. after 11 cycles Convg = 0.6514D-08 -V/T = 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43760 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25520 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69327 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78212 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73392 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454175 -0.021390 -0.021390 0.005355 -0.003239 -0.003240 2 H -0.021390 0.454233 -0.021390 -0.003236 -0.003238 0.005361 3 H -0.021390 -0.021390 0.454231 -0.003236 0.005361 -0.003237 4 H 0.005355 -0.003236 -0.003236 0.747928 -0.017992 -0.017993 5 H -0.003239 -0.003238 0.005361 -0.017992 0.748121 -0.017983 6 H -0.003240 0.005361 -0.003237 -0.017993 -0.017983 0.748114 7 B -0.033113 -0.033113 -0.033110 0.422673 0.422609 0.422612 8 N 0.321699 0.321661 0.321660 -0.028895 -0.028927 -0.028926 7 8 1 H -0.033113 0.321699 2 H -0.033113 0.321661 3 H -0.033110 0.321660 4 H 0.422673 -0.028895 5 H 0.422609 -0.028927 6 H 0.422612 -0.028926 7 B 3.638119 0.250717 8 N 0.250717 6.402955 Mulliken atomic charges: 1 1 H 0.301142 2 H 0.301111 3 H 0.301111 4 H -0.104606 5 H -0.104711 6 H -0.104708 7 B -0.057395 8 N -0.531943 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371420 8 N 0.371420 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1223.1954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= -0.0003 Z= -0.0001 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.5530 YY= -14.9501 ZZ= -14.9505 XY= -0.5703 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7351 YY= 15.8678 ZZ= 15.8673 XY= -0.5703 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -499.4637 YYY= -2.5644 ZZZ= 0.0000 XYY= -68.8281 XXY= -6.2971 XXZ= -0.0010 XZZ= -68.7733 YZZ= -3.4494 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3537.4818 YYYY= -31.4765 ZZZZ= -31.3567 XXXY= -50.2629 XXXZ= -0.0033 YYYX= -13.9925 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -333.8752 XXZZ= -333.2554 YYZZ= -10.9942 XXYZ= -0.0002 YYXZ= -0.0001 ZZXY= -13.6783 N-N= 4.172741925952D+01 E-N=-2.756667774088D+02 KE= 8.241615065442D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015255852 -0.058059221 0.000000707 2 1 0.015276704 0.029015607 0.050280498 3 1 0.015281130 0.029018522 -0.050274581 4 1 0.011245552 -0.052361108 0.000001508 5 1 0.011206364 0.026142260 -0.045269974 6 1 0.011206747 0.026147618 0.045268223 7 5 0.017037639 0.000092553 0.000001864 8 7 -0.096509990 0.000003769 -0.000008245 ------------------------------------------------------------------- Cartesian Forces: Max 0.096509990 RMS 0.034760871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059702499 RMS 0.028230935 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.01012648D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059436 RMS(Int)= 0.00109885 Iteration 2 RMS(Cart)= 0.00154953 RMS(Int)= 0.00020252 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05970 0.00000 -0.11673 -0.11673 1.99436 R2 2.11110 -0.05970 0.00000 -0.11673 -0.11673 1.99437 R3 2.11109 -0.05970 0.00000 -0.11673 -0.11673 1.99436 R4 2.11090 0.05295 0.00000 0.10350 0.10350 2.21440 R5 2.11115 0.05286 0.00000 0.10336 0.10336 2.21452 R6 2.11115 0.05286 0.00000 0.10336 0.10336 2.21451 R7 2.83506 0.05070 0.00000 0.09784 0.09784 2.93290 A1 1.88840 0.00845 0.00000 0.02842 0.02803 1.91643 A2 1.88837 0.00845 0.00000 0.02843 0.02804 1.91641 A3 1.93271 -0.00811 0.00000 -0.02729 -0.02767 1.90504 A4 1.88842 0.00843 0.00000 0.02838 0.02800 1.91642 A5 1.93220 -0.00807 0.00000 -0.02714 -0.02752 1.90469 A6 1.93222 -0.00807 0.00000 -0.02714 -0.02752 1.90470 A7 1.88829 -0.00660 0.00000 -0.02219 -0.02239 1.86589 A8 1.88831 -0.00660 0.00000 -0.02219 -0.02240 1.86591 A9 1.93230 0.00632 0.00000 0.02127 0.02105 1.95335 A10 1.88832 -0.00660 0.00000 -0.02221 -0.02241 1.86591 A11 1.93251 0.00631 0.00000 0.02123 0.02101 1.95352 A12 1.93257 0.00631 0.00000 0.02122 0.02099 1.95357 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04735 0.00000 0.00000 0.00002 0.00002 -1.04733 D3 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D4 -1.04715 0.00000 0.00000 -0.00003 -0.00003 -1.04718 D5 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04714 D6 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D7 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D8 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D9 -1.04731 0.00000 0.00000 0.00001 0.00001 -1.04729 Item Value Threshold Converged? Maximum Force 0.059702 0.000450 NO RMS Force 0.028231 0.000300 NO Maximum Displacement 0.124432 0.001800 NO RMS Displacement 0.060114 0.001200 NO Predicted change in Energy=-3.072880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.013463 1.079587 -0.000002 2 1 0 3.013322 -0.388935 -0.847897 3 1 0 3.013277 -0.388975 0.847842 4 1 0 5.343906 -1.006410 0.000061 5 1 0 5.343507 0.654148 -0.958811 6 1 0 5.343518 0.654236 0.958755 7 5 0 4.959468 0.100544 0.000000 8 7 0 3.407442 0.100514 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695725 0.000000 3 H 1.695734 1.695740 0.000000 4 H 3.127675 2.555764 2.555736 0.000000 5 H 2.555273 2.555404 3.127630 1.917521 0.000000 6 H 2.555248 3.127621 2.555506 1.917509 1.917565 7 B 2.178408 2.178532 2.178560 1.171810 1.171871 8 N 1.055369 1.055374 1.055372 2.230510 2.230284 6 7 8 6 H 0.000000 7 B 1.171870 0.000000 8 N 2.230295 1.552025 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5295437 19.1467009 19.1465854 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3770890906 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2156670077 A.U. after 10 cycles Convg = 0.8007D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008846447 -0.024586204 0.000000766 2 1 0.008848984 0.012282561 0.021291680 3 1 0.008850673 0.012284143 -0.021288269 4 1 0.000955091 -0.020452541 0.000000125 5 1 0.000944974 0.010213171 -0.017685284 6 1 0.000944617 0.010215362 0.017684591 7 5 0.025090803 0.000033298 0.000001570 8 7 -0.054481589 0.000010210 -0.000005179 ------------------------------------------------------------------- Cartesian Forces: Max 0.054481589 RMS 0.016956613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027935485 RMS 0.012298870 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05715 0.06207 0.06209 Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28457 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34155 RFO step: Lambda=-1.87011229D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70805. Iteration 1 RMS(Cart)= 0.04357705 RMS(Int)= 0.00175005 Iteration 2 RMS(Cart)= 0.00177498 RMS(Int)= 0.00085143 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00085142 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99436 -0.02611 -0.08265 -0.00713 -0.08978 1.90458 R2 1.99437 -0.02611 -0.08265 -0.00711 -0.08976 1.90461 R3 1.99436 -0.02611 -0.08265 -0.00711 -0.08975 1.90461 R4 2.21440 0.01963 0.07329 -0.01245 0.06083 2.27523 R5 2.21452 0.01960 0.07319 -0.01242 0.06077 2.27528 R6 2.21451 0.01960 0.07319 -0.01242 0.06077 2.27528 R7 2.93290 0.02794 0.06928 0.03627 0.10555 3.03845 A1 1.91643 0.00643 0.01985 0.03069 0.04858 1.96501 A2 1.91641 0.00643 0.01985 0.03070 0.04859 1.96501 A3 1.90504 -0.00652 -0.01959 -0.03106 -0.05235 1.85269 A4 1.91642 0.00642 0.01982 0.03067 0.04854 1.96496 A5 1.90469 -0.00650 -0.01948 -0.03108 -0.05226 1.85243 A6 1.90470 -0.00650 -0.01948 -0.03108 -0.05227 1.85244 A7 1.86589 -0.00096 -0.01586 0.02020 0.00420 1.87010 A8 1.86591 -0.00096 -0.01586 0.02019 0.00419 1.87010 A9 1.95335 0.00089 0.01490 -0.01859 -0.00384 1.94951 A10 1.86591 -0.00097 -0.01587 0.02012 0.00411 1.87002 A11 1.95352 0.00089 0.01488 -0.01856 -0.00384 1.94969 A12 1.95357 0.00089 0.01487 -0.01857 -0.00386 1.94970 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04733 0.00000 0.00001 0.00005 0.00006 -1.04727 D3 1.04716 0.00000 0.00000 -0.00002 -0.00002 1.04714 D4 -1.04718 0.00000 -0.00002 0.00001 -0.00001 -1.04719 D5 1.04714 0.00000 0.00000 0.00005 0.00005 1.04719 D6 -3.14155 0.00000 -0.00002 -0.00001 -0.00003 -3.14159 D7 1.04708 0.00000 0.00001 -0.00001 0.00001 1.04708 D8 3.14140 0.00000 0.00003 0.00004 0.00006 3.14146 D9 -1.04729 0.00000 0.00001 -0.00003 -0.00002 -1.04731 Item Value Threshold Converged? Maximum Force 0.027935 0.000450 NO RMS Force 0.012299 0.000300 NO Maximum Displacement 0.093522 0.001800 NO RMS Displacement 0.043712 0.001200 NO Predicted change in Energy=-8.224621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.017400 1.036964 -0.000004 2 1 0 3.017273 -0.367654 -0.810965 3 1 0 3.017245 -0.367680 0.810918 4 1 0 5.332888 -1.055899 0.000056 5 1 0 5.332553 0.678893 -1.001627 6 1 0 5.332550 0.678982 1.001577 7 5 0 4.997936 0.100573 0.000000 8 7 0 3.390057 0.100530 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621915 0.000000 3 H 1.621918 1.621883 0.000000 4 H 3.121147 2.548236 2.548205 0.000000 5 H 2.547822 2.547967 3.121104 2.003216 0.000000 6 H 2.547790 3.121099 2.548036 2.003212 2.003204 7 B 2.190742 2.190874 2.190887 1.204002 1.204027 8 N 1.007860 1.007875 1.007876 2.260956 2.260760 6 7 8 6 H 0.000000 7 B 1.204026 0.000000 8 N 2.260766 1.607880 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.4813632 18.4341789 18.4341105 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2021009101 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2234684877 A.U. after 10 cycles Convg = 0.8589D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002673448 0.009983242 0.000000168 2 1 -0.002675272 -0.004989329 -0.008643265 3 1 -0.002674613 -0.004988603 0.008642670 4 1 -0.000312596 -0.003459654 -0.000000242 5 1 -0.000305162 0.001728384 -0.002989484 6 1 -0.000305471 0.001728666 0.002989502 7 5 0.014325616 0.000002200 0.000000595 8 7 -0.005379053 -0.000004905 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.014325616 RMS 0.004960532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013402387 RMS 0.004424901 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.49D-01 SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4565D-01 Trust test= 9.49D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05754 0.06735 0.06736 Eigenvalues --- 0.13991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25171 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32662 0.45668 RFO step: Lambda=-1.64698613D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01601. Iteration 1 RMS(Cart)= 0.01458101 RMS(Int)= 0.00014403 Iteration 2 RMS(Cart)= 0.00018160 RMS(Int)= 0.00005248 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90458 0.01026 0.00144 0.01903 0.02047 1.92505 R2 1.90461 0.01026 0.00144 0.01903 0.02047 1.92507 R3 1.90461 0.01026 0.00144 0.01903 0.02046 1.92507 R4 2.27523 0.00324 -0.00097 0.01926 0.01828 2.29352 R5 2.27528 0.00323 -0.00097 0.01924 0.01827 2.29355 R6 2.27528 0.00323 -0.00097 0.01924 0.01827 2.29355 R7 3.03845 0.01340 -0.00169 0.05243 0.05074 3.08920 A1 1.96501 0.00142 -0.00078 0.01331 0.01241 1.97742 A2 1.96501 0.00142 -0.00078 0.01332 0.01242 1.97742 A3 1.85269 -0.00164 0.00084 -0.01539 -0.01465 1.83803 A4 1.96496 0.00141 -0.00078 0.01326 0.01236 1.97733 A5 1.85243 -0.00163 0.00084 -0.01529 -0.01456 1.83787 A6 1.85244 -0.00163 0.00084 -0.01530 -0.01456 1.83787 A7 1.87010 0.00115 -0.00007 0.00595 0.00587 1.87597 A8 1.87010 0.00115 -0.00007 0.00595 0.00587 1.87597 A9 1.94951 -0.00106 0.00006 -0.00550 -0.00546 1.94405 A10 1.87002 0.00115 -0.00007 0.00594 0.00586 1.87588 A11 1.94969 -0.00106 0.00006 -0.00551 -0.00546 1.94422 A12 1.94970 -0.00106 0.00006 -0.00552 -0.00548 1.94423 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04727 0.00000 0.00000 0.00002 0.00002 -1.04725 D3 1.04714 0.00000 0.00000 0.00001 0.00001 1.04715 D4 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 D5 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 1.04708 0.00000 0.00000 0.00001 0.00001 1.04709 D8 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 D9 -1.04731 0.00000 0.00000 0.00001 0.00001 -1.04731 Item Value Threshold Converged? Maximum Force 0.013402 0.000450 NO RMS Force 0.004425 0.000300 NO Maximum Displacement 0.034714 0.001800 NO RMS Displacement 0.014521 0.001200 NO Predicted change in Energy=-8.285348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.010073 1.049063 -0.000009 2 1 0 3.009969 -0.373727 -0.821445 3 1 0 3.009949 -0.373739 0.821404 4 1 0 5.336844 -1.069996 0.000050 5 1 0 5.336598 0.685955 -1.013811 6 1 0 5.336588 0.686037 1.013767 7 5 0 5.016306 0.100589 0.000000 8 7 0 3.381574 0.100527 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642890 0.000000 3 H 1.642890 1.642849 0.000000 4 H 3.147106 2.563980 2.563950 0.000000 5 H 2.563662 2.563813 3.147104 2.027629 0.000000 6 H 2.563631 3.147104 2.563860 2.027628 2.027579 7 B 2.219138 2.219265 2.219270 1.213677 1.213695 8 N 1.018692 1.018705 1.018705 2.278861 2.278735 6 7 8 6 H 0.000000 7 B 1.213695 0.000000 8 N 2.278739 1.634732 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6323776 17.9774574 17.9773141 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7241513079 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244534628 A.U. after 10 cycles Convg = 0.6239D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000243311 0.000472681 -0.000000194 2 1 0.000242278 -0.000233572 -0.000408046 3 1 0.000242389 -0.000233639 0.000408662 4 1 -0.000725854 0.001133941 -0.000000222 5 1 -0.000720941 -0.000567908 0.000983511 6 1 -0.000721112 -0.000568122 -0.000983321 7 5 0.008770956 -0.000003436 0.000000131 8 7 -0.007331026 0.000000055 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.008770956 RMS 0.002388761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006603049 RMS 0.001352528 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.85D-04 DEPred=-8.29D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2540D+00 2.3481D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05809 0.06878 0.06879 Eigenvalues --- 0.11256 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21354 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37459 0.45681 RFO step: Lambda=-2.01769271D-04 EMin= 8.94965547D-03 Quartic linear search produced a step of 0.27287. Iteration 1 RMS(Cart)= 0.00674271 RMS(Int)= 0.00005786 Iteration 2 RMS(Cart)= 0.00004351 RMS(Int)= 0.00004399 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92505 0.00035 0.00559 -0.00538 0.00020 1.92525 R2 1.92507 0.00035 0.00558 -0.00538 0.00020 1.92528 R3 1.92507 0.00035 0.00558 -0.00538 0.00020 1.92528 R4 2.29352 -0.00129 0.00499 -0.00393 0.00106 2.29458 R5 2.29355 -0.00129 0.00499 -0.00393 0.00106 2.29461 R6 2.29355 -0.00129 0.00499 -0.00393 0.00106 2.29461 R7 3.08920 0.00660 0.01385 0.02577 0.03961 3.12881 A1 1.97742 0.00045 0.00339 0.00408 0.00736 1.98478 A2 1.97742 0.00045 0.00339 0.00408 0.00736 1.98479 A3 1.83803 -0.00054 -0.00400 -0.00491 -0.00899 1.82905 A4 1.97733 0.00045 0.00337 0.00405 0.00733 1.98465 A5 1.83787 -0.00054 -0.00397 -0.00489 -0.00894 1.82893 A6 1.83787 -0.00054 -0.00397 -0.00489 -0.00895 1.82893 A7 1.87597 0.00038 0.00160 0.00234 0.00393 1.87990 A8 1.87597 0.00038 0.00160 0.00234 0.00393 1.87990 A9 1.94405 -0.00036 -0.00149 -0.00218 -0.00368 1.94037 A10 1.87588 0.00038 0.00160 0.00234 0.00393 1.87982 A11 1.94422 -0.00036 -0.00149 -0.00219 -0.00369 1.94053 A12 1.94423 -0.00036 -0.00149 -0.00220 -0.00370 1.94053 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04725 0.00000 0.00001 0.00002 0.00002 -1.04723 D3 1.04715 0.00000 0.00000 0.00001 0.00002 1.04717 D4 -1.04718 0.00000 0.00000 0.00002 0.00002 -1.04716 D5 1.04721 0.00000 0.00001 0.00002 0.00003 1.04724 D6 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14155 D7 1.04709 0.00000 0.00000 0.00001 0.00001 1.04710 D8 3.14148 0.00000 0.00001 0.00001 0.00002 3.14149 D9 -1.04731 0.00000 0.00000 0.00001 0.00001 -1.04729 Item Value Threshold Converged? Maximum Force 0.006603 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024690 0.001800 NO RMS Displacement 0.006723 0.001200 NO Predicted change in Energy=-1.410371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.005629 1.050523 -0.000020 2 1 0 3.005542 -0.374474 -0.822710 3 1 0 3.005528 -0.374468 0.822681 4 1 0 5.339522 -1.073367 0.000041 5 1 0 5.339323 0.687653 -1.016713 6 1 0 5.339308 0.687721 1.016678 7 5 0 5.029372 0.100593 0.000000 8 7 0 3.373677 0.100527 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645429 0.000000 3 H 1.645429 1.645390 0.000000 4 H 3.155624 2.571543 2.571522 0.000000 5 H 2.571277 2.571436 3.155641 2.033465 0.000000 6 H 2.571255 3.155640 2.571460 2.033465 2.033390 7 B 2.235598 2.235716 2.235717 1.214238 1.214254 8 N 1.018800 1.018812 1.018813 2.289666 2.289576 6 7 8 6 H 0.000000 7 B 1.214254 0.000000 8 N 2.289577 1.655694 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.2877987 17.6694686 17.6692905 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5183924119 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246407891 A.U. after 9 cycles Convg = 0.4838D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000200997 0.000006907 -0.000000150 2 1 0.000199443 -0.000000155 -0.000004528 3 1 0.000199616 0.000000078 0.000004351 4 1 -0.000479043 0.001716412 -0.000000088 5 1 -0.000475734 -0.000860106 0.001485741 6 1 -0.000475706 -0.000860359 -0.001485586 7 5 0.003661022 -0.000002718 -0.000000049 8 7 -0.002830594 -0.000000059 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661022 RMS 0.001137578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002230538 RMS 0.000724579 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 4.54D-02 DXNew= 1.2540D+00 1.3626D-01 Trust test= 1.33D+00 RLast= 4.54D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05846 0.06965 0.06966 Eigenvalues --- 0.09128 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19503 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35039 0.47049 RFO step: Lambda=-3.47383650D-05 EMin= 8.94965442D-03 Quartic linear search produced a step of 0.47570. Iteration 1 RMS(Cart)= 0.00360519 RMS(Int)= 0.00001707 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00001638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92525 -0.00007 0.00010 -0.00004 0.00006 1.92531 R2 1.92528 -0.00007 0.00010 -0.00004 0.00005 1.92533 R3 1.92528 -0.00007 0.00010 -0.00005 0.00005 1.92533 R4 2.29458 -0.00178 0.00050 -0.00546 -0.00495 2.28963 R5 2.29461 -0.00178 0.00050 -0.00545 -0.00495 2.28966 R6 2.29461 -0.00178 0.00050 -0.00545 -0.00495 2.28966 R7 3.12881 0.00223 0.01884 0.00224 0.02109 3.14990 A1 1.98478 0.00003 0.00350 -0.00072 0.00275 1.98753 A2 1.98479 0.00003 0.00350 -0.00072 0.00275 1.98753 A3 1.82905 -0.00003 -0.00428 0.00088 -0.00342 1.82562 A4 1.98465 0.00003 0.00348 -0.00070 0.00275 1.98740 A5 1.82893 -0.00003 -0.00425 0.00088 -0.00341 1.82552 A6 1.82893 -0.00003 -0.00426 0.00088 -0.00341 1.82552 A7 1.87990 0.00018 0.00187 0.00052 0.00239 1.88228 A8 1.87990 0.00018 0.00187 0.00052 0.00239 1.88228 A9 1.94037 -0.00017 -0.00175 -0.00049 -0.00225 1.93812 A10 1.87982 0.00018 0.00187 0.00053 0.00240 1.88221 A11 1.94053 -0.00017 -0.00176 -0.00049 -0.00226 1.93827 A12 1.94053 -0.00017 -0.00176 -0.00049 -0.00226 1.93827 D1 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D2 -1.04723 0.00000 0.00001 0.00001 0.00002 -1.04721 D3 1.04717 0.00000 0.00001 0.00002 0.00002 1.04719 D4 -1.04716 0.00000 0.00001 0.00001 0.00002 -1.04714 D5 1.04724 0.00000 0.00001 0.00000 0.00002 1.04725 D6 -3.14155 0.00000 0.00001 0.00001 0.00002 -3.14153 D7 1.04710 0.00000 0.00000 0.00002 0.00002 1.04712 D8 3.14149 0.00000 0.00001 0.00001 0.00002 3.14152 D9 -1.04729 0.00000 0.00001 0.00002 0.00003 -1.04727 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.012341 0.001800 NO RMS Displacement 0.003605 0.001200 NO Predicted change in Energy=-3.619528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.003128 1.051375 -0.000032 2 1 0 3.003051 -0.374912 -0.823445 3 1 0 3.003040 -0.374884 0.823429 4 1 0 5.341372 -1.071882 0.000031 5 1 0 5.341189 0.686920 -1.015424 6 1 0 5.341172 0.686971 1.015399 7 5 0 5.035902 0.100596 0.000000 8 7 0 3.369049 0.100525 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646907 0.000000 3 H 1.646907 1.646874 0.000000 4 H 3.158418 2.575195 2.575187 0.000000 5 H 2.574952 2.575118 3.158441 2.030895 0.000000 6 H 2.574944 3.158442 2.575122 2.030896 2.030822 7 B 2.244137 2.244249 2.244248 1.211618 1.211636 8 N 1.018829 1.018840 1.018840 2.294472 2.294396 6 7 8 6 H 0.000000 7 B 1.211636 0.000000 8 N 2.294395 1.666853 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.3474896 17.5126826 17.5125172 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4315638487 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. 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=2651068. SCF Done: E(RB3LYP) = -83.2246858344 A.U. after 8 cycles Convg = 0.1000D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000141397 -0.000246697 -0.000000068 2 1 0.000138993 0.000126255 0.000215016 3 1 0.000138859 0.000126135 -0.000214834 4 1 -0.000179342 0.000773564 0.000000008 5 1 -0.000176947 -0.000389535 0.000669813 6 1 -0.000176901 -0.000389648 -0.000669762 7 5 0.000647044 -0.000001137 -0.000000095 8 7 -0.000533103 0.000001064 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773564 RMS 0.000344028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000795070 RMS 0.000277614 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.62D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2540D+00 7.3986D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05869 0.06998 0.06999 Eigenvalues --- 0.08341 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16110 0.18844 0.27790 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.47996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.06032727D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22694 -0.22694 Iteration 1 RMS(Cart)= 0.00100670 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92531 -0.00028 0.00001 -0.00047 -0.00046 1.92485 R2 1.92533 -0.00028 0.00001 -0.00047 -0.00046 1.92487 R3 1.92533 -0.00028 0.00001 -0.00047 -0.00046 1.92487 R4 2.28963 -0.00080 -0.00112 -0.00189 -0.00301 2.28662 R5 2.28966 -0.00079 -0.00112 -0.00188 -0.00301 2.28665 R6 2.28966 -0.00079 -0.00112 -0.00188 -0.00301 2.28665 R7 3.14990 0.00011 0.00479 -0.00236 0.00243 3.15233 A1 1.98753 -0.00003 0.00062 -0.00058 0.00004 1.98757 A2 1.98753 -0.00003 0.00062 -0.00058 0.00004 1.98757 A3 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82557 A4 1.98740 -0.00003 0.00062 -0.00056 0.00006 1.98745 A5 1.82552 0.00003 -0.00077 0.00072 -0.00006 1.82546 A6 1.82552 0.00003 -0.00077 0.00072 -0.00006 1.82546 A7 1.88228 0.00004 0.00054 -0.00009 0.00045 1.88274 A8 1.88228 0.00004 0.00054 -0.00009 0.00046 1.88274 A9 1.93812 -0.00004 -0.00051 0.00008 -0.00043 1.93769 A10 1.88221 0.00004 0.00054 -0.00008 0.00046 1.88267 A11 1.93827 -0.00004 -0.00051 0.00008 -0.00043 1.93784 A12 1.93827 -0.00004 -0.00051 0.00008 -0.00043 1.93783 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D4 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D5 1.04725 0.00000 0.00000 -0.00001 0.00000 1.04725 D6 -3.14153 0.00000 0.00001 0.00000 0.00000 -3.14153 D7 1.04712 0.00000 0.00001 0.00000 0.00001 1.04713 D8 3.14152 0.00000 0.00000 0.00000 0.00001 3.14152 D9 -1.04727 0.00000 0.00001 0.00001 0.00001 -1.04726 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002883 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-3.962445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.002974 1.051306 -0.000035 2 1 0 3.002895 -0.374879 -0.823386 3 1 0 3.002883 -0.374847 0.823372 4 1 0 5.341539 -1.070357 0.000029 5 1 0 5.341349 0.686158 -1.014108 6 1 0 5.341332 0.686205 1.014085 7 5 0 5.036535 0.100597 0.000000 8 7 0 3.368395 0.100525 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646788 1.646758 0.000000 4 H 3.157584 2.575065 2.575061 0.000000 5 H 2.574816 2.574984 3.157608 2.028255 0.000000 6 H 2.574812 3.157608 2.574985 2.028255 2.028193 7 B 2.244820 2.244935 2.244934 1.210025 1.210044 8 N 1.018586 1.018597 1.018598 2.294397 2.294319 6 7 8 6 H 0.000000 7 B 1.210044 0.000000 8 N 2.294319 1.668139 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4666956 17.4986298 17.4984871 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345744472 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. 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=2651068. SCF Done: E(RB3LYP) = -83.2246903208 A.U. after 7 cycles Convg = 0.1642D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000053229 -0.000095823 -0.000000005 2 1 0.000050761 0.000050695 0.000084652 3 1 0.000050762 0.000050777 -0.000084763 4 1 -0.000041529 0.000113226 0.000000007 5 1 -0.000039008 -0.000059435 0.000099049 6 1 -0.000038976 -0.000059474 -0.000099038 7 5 0.000020951 -0.000000917 -0.000000033 8 7 -0.000056191 0.000000953 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113226 RMS 0.000059351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121318 RMS 0.000057204 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.49D-06 DEPred=-3.96D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 5.91D-03 DXNew= 1.2540D+00 1.7719D-02 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.07000 Eigenvalues --- 0.08059 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16052 0.19827 0.23569 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69571778D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26887 -0.32617 0.05730 Iteration 1 RMS(Cart)= 0.00029399 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92485 -0.00011 -0.00013 -0.00013 -0.00025 1.92460 R2 1.92487 -0.00011 -0.00013 -0.00013 -0.00025 1.92462 R3 1.92487 -0.00011 -0.00013 -0.00013 -0.00025 1.92462 R4 2.28662 -0.00012 -0.00053 0.00002 -0.00051 2.28611 R5 2.28665 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R6 2.28665 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R7 3.15233 -0.00010 -0.00055 -0.00001 -0.00056 3.15176 A1 1.98757 0.00001 -0.00015 0.00016 0.00002 1.98759 A2 1.98757 0.00001 -0.00015 0.00016 0.00002 1.98759 A3 1.82557 -0.00001 0.00018 -0.00021 -0.00003 1.82554 A4 1.98745 0.00001 -0.00014 0.00017 0.00003 1.98748 A5 1.82546 -0.00001 0.00018 -0.00021 -0.00003 1.82543 A6 1.82546 -0.00001 0.00018 -0.00021 -0.00003 1.82543 A7 1.88274 0.00001 -0.00001 0.00010 0.00009 1.88283 A8 1.88274 0.00001 -0.00001 0.00010 0.00009 1.88283 A9 1.93769 -0.00001 0.00001 -0.00010 -0.00009 1.93760 A10 1.88267 0.00001 -0.00001 0.00010 0.00009 1.88276 A11 1.93784 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A12 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D5 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D6 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D7 1.04713 0.00000 0.00000 0.00000 0.00000 1.04714 D8 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D9 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04725 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.611642D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.8796 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8796 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8728 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.591 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.591 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.873 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.873 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0212 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8692 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0298 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0297 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9998 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0005 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0001 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9967 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.003 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9964 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9963 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 179.996 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.002974 1.051306 -0.000035 2 1 0 3.002895 -0.374879 -0.823386 3 1 0 3.002883 -0.374847 0.823372 4 1 0 5.341539 -1.070357 0.000029 5 1 0 5.341349 0.686158 -1.014108 6 1 0 5.341332 0.686205 1.014085 7 5 0 5.036535 0.100597 0.000000 8 7 0 3.368395 0.100525 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646788 1.646758 0.000000 4 H 3.157584 2.575065 2.575061 0.000000 5 H 2.574816 2.574984 3.157608 2.028255 0.000000 6 H 2.574812 3.157608 2.574985 2.028255 2.028193 7 B 2.244820 2.244935 2.244934 1.210025 1.210044 8 N 1.018586 1.018597 1.018598 2.294397 2.294319 6 7 8 6 H 0.000000 7 B 1.210044 0.000000 8 N 2.294319 1.668139 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4666956 17.4986298 17.4984871 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54785 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18566 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76065 1.76069 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40166 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021354 -0.021354 0.003399 -0.001438 -0.001438 2 H -0.021354 0.418967 -0.021359 -0.001438 -0.001439 0.003400 3 H -0.021354 -0.021359 0.418967 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.766706 -0.020035 -0.020035 5 H -0.001438 -0.001439 0.003400 -0.020035 0.766738 -0.020045 6 H -0.001438 0.003400 -0.001439 -0.020035 -0.020045 0.766738 7 B -0.017534 -0.017532 -0.017532 0.417343 0.417340 0.417340 8 N 0.338493 0.338483 0.338483 -0.027543 -0.027549 -0.027549 7 8 1 H -0.017534 0.338493 2 H -0.017532 0.338483 3 H -0.017532 0.338483 4 H 0.417343 -0.027543 5 H 0.417340 -0.027549 6 H 0.417340 -0.027549 7 B 3.582046 0.182831 8 N 0.182831 6.475974 Mulliken atomic charges: 1 1 H 0.302282 2 H 0.302272 3 H 0.302272 4 H -0.116959 5 H -0.116971 6 H -0.116971 7 B 0.035698 8 N -0.591623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315203 8 N 0.315203 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1232.8975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5648 Y= -0.0003 Z= 0.0000 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.7361 YY= -15.5749 ZZ= -15.5751 XY= -0.5609 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.7740 YY= 15.3872 ZZ= 15.3869 XY= -0.5609 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -497.1002 YYY= -3.1084 ZZZ= 0.0003 XYY= -72.0171 XXY= -6.2144 XXZ= -0.0003 XZZ= -71.9619 YZZ= -3.1587 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3566.5625 YYYY= -34.6017 ZZZZ= -34.2962 XXXY= -50.0217 XXXZ= 0.0001 YYYX= -15.9822 YYYZ= 0.0000 ZZZX= 0.0009 ZZZY= 0.0001 XXYY= -352.4086 XXZZ= -351.7885 YYZZ= -11.9098 XXYZ= 0.0001 YYXZ= -0.0002 ZZXY= -12.9815 N-N= 4.043457444724D+01 E-N=-2.729557730810D+02 KE= 8.236639973364D+01 1|1|UNPC-CHWS-LAP60|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JT2010|18-Oct-2012|0 ||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||NH3BH3_opt_31G||0,1 |H,3.0029741093,1.0513062237,-0.0000347958|H,3.0028947894,-0.374878549 5,-0.8233858497|H,3.0028829465,-0.3748465454,0.8233719547|H,5.34153863 26,-1.0703566966,0.0000292138|H,5.3413494942,0.6861579444,-1.014107706 |H,5.3413324302,0.6862050139,1.0140851166|B,5.0365348624,0.1005968605, -0.0000002864|N,3.3683954153,0.1005248289,-0.0000136473||Version=EM64W -G09RevC.01|HF=-83.2246903|RMSD=1.642e-009|RMSF=5.935e-005|Dipole=-2.1 893446,-0.0001244,-0.0000172|Quadrupole=-22.879747,11.4399752,11.43977 18,-0.417019,-0.000104,-0.0000035|PG=C01 [X(B1H6N1)]||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 22:59:53 2012.