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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 22-Feb-2013 ****************************************** %chk=H:\Chem labs\Year 3\Computational\Inorganic\NH3BH3\NH3BH3_321G_OPT.chk ----------------------------------------------------------- # opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3BH3 3-21G OPT ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.89118 1.18993 0. H -0.89148 -0.91447 -1.21505 H -0.89156 -0.91453 1.21497 H 2.07962 -1.4289 0.00007 H 2.07901 0.39494 -1.05308 H 2.07903 0.39504 1.05301 B -0.36066 -0.21311 0. N 1.61934 -0.21311 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.5 estimate D2E/DX2 ! ! R2 R(2,7) 1.5 estimate D2E/DX2 ! ! R3 R(3,7) 1.5 estimate D2E/DX2 ! ! R4 R(4,8) 1.3 estimate D2E/DX2 ! ! R5 R(5,8) 1.3 estimate D2E/DX2 ! ! R6 R(6,8) 1.3 estimate D2E/DX2 ! ! R7 R(7,8) 1.98 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 -0.891182 1.189933 0.000000 2 1 0 -0.891476 -0.914467 -1.215045 3 1 0 -0.891558 -0.914531 1.214972 4 1 0 2.079624 -1.428904 0.000070 5 1 0 2.079012 0.394941 -1.053078 6 1 0 2.079033 0.395038 1.053013 7 5 0 -0.360656 -0.213115 0.000000 8 7 0 1.619344 -0.213115 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.429986 0.000000 3 H 2.430005 2.430017 0.000000 4 H 3.960302 3.250936 3.250921 0.000000 5 H 3.250083 3.250320 3.960184 2.106070 0.000000 6 H 3.250058 3.960154 3.250479 2.106051 2.106091 7 B 1.500000 1.500000 1.500000 2.726373 2.725928 8 N 2.875984 2.876187 2.876243 1.300000 1.300000 6 7 8 6 H 0.000000 7 B 2.725944 0.000000 8 N 1.300000 1.980000 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 1.618725 -0.393104 1.346799 2 1 0 1.619006 -0.969838 -1.013753 3 1 0 1.619082 1.362859 -0.332939 4 1 0 -1.352100 0.340732 -1.167097 5 1 0 -1.351472 -1.181260 0.288606 6 1 0 -1.351499 0.840441 0.878812 7 5 0 1.088188 0.000019 -0.000043 8 7 0 -0.891812 0.000011 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 48.4945226 11.7996670 11.7996155 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 32.7544390279 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1168977. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.5775688149 A.U. after 12 cycles Convg = 0.1414D-08 -V/T = 2.0287 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38726 -6.72963 -0.84861 -0.46678 -0.46678 Alpha occ. eigenvalues -- -0.44128 -0.33535 -0.24541 -0.24541 Alpha virt. eigenvalues -- -0.06241 0.01835 0.01836 0.09016 0.15570 Alpha virt. eigenvalues -- 0.15571 0.16489 0.49950 0.49951 0.50876 Alpha virt. eigenvalues -- 0.76005 0.86861 0.86862 0.92544 1.05748 Alpha virt. eigenvalues -- 1.08972 1.08973 1.20661 1.22377 1.22378 Alpha virt. eigenvalues -- 2.14003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.732038 -0.015515 -0.015515 0.000347 -0.000134 -0.000134 2 H -0.015515 0.732015 -0.015513 -0.000134 -0.000134 0.000347 3 H -0.015515 -0.015513 0.732008 -0.000134 0.000346 -0.000134 4 H 0.000347 -0.000134 -0.000134 0.506072 -0.015027 -0.015028 5 H -0.000134 -0.000134 0.000346 -0.015027 0.506062 -0.015023 6 H -0.000134 0.000347 -0.000134 -0.015028 -0.015023 0.506069 7 B 0.360146 0.360154 0.360154 -0.014703 -0.014718 -0.014717 8 N -0.006949 -0.006946 -0.006945 0.260239 0.260241 0.260240 7 8 1 H 0.360146 -0.006949 2 H 0.360154 -0.006946 3 H 0.360154 -0.006945 4 H -0.014703 0.260239 5 H -0.014718 0.260241 6 H -0.014717 0.260240 7 B 3.945196 0.163309 8 N 0.163309 6.604303 Mulliken atomic charges: 1 1 H -0.054283 2 H -0.054273 3 H -0.054268 4 H 0.278369 5 H 0.278386 6 H 0.278381 7 B -0.144820 8 N -0.527492 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.307644 8 N 0.307644 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 163.1280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4633 Y= -0.0001 Z= 0.0004 Tot= 6.4633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1813 YY= -16.6450 ZZ= -16.6453 XY= -0.0001 XZ= 0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3574 YY= 0.1789 ZZ= 0.1785 XY= -0.0001 XZ= 0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.4476 YYY= -1.9252 ZZZ= -1.6824 XYY= -11.8595 XXY= 0.0007 XXZ= -0.0019 XZZ= -11.8606 YZZ= 1.9247 YYZ= 1.6842 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.1968 YYYY= -47.2171 ZZZZ= -47.2182 XXXY= -0.0022 XXXZ= 0.0065 YYYX= 2.1345 YYYZ= -0.0003 ZZZX= 1.8673 ZZZY= 0.0006 XXYY= -34.1411 XXZZ= -34.1382 YYZZ= -15.7389 XXYZ= -0.0010 YYXZ= -1.8669 ZZXY= -2.1345 N-N= 3.275443902788D+01 E-N=-2.552311634469D+02 KE= 8.027384540257D+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 0.033686524 -0.056638956 0.000000946 2 1 0.033699712 0.028310287 0.049050467 3 1 0.033704944 0.028313248 -0.049046507 4 1 -0.030088390 0.092535640 -0.000006736 5 1 -0.030031986 -0.046279023 0.080154673 6 1 -0.030034078 -0.046284768 -0.080149763 7 5 -0.052743049 0.000010459 -0.000005975 8 7 0.041806323 0.000033113 0.000002895 ------------------------------------------------------------------- Cartesian Forces: Max 0.092535640 RMS 0.043762414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097195485 RMS 0.040096047 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 --- 0.00230 0.05483 0.05483 0.05484 0.05486 Eigenvalues --- 0.09248 0.11333 0.11333 0.11333 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18600 0.18600 0.18600 RFO step: Lambda=-1.48299244D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.06866844 RMS(Int)= 0.00042244 Iteration 2 RMS(Cart)= 0.00048174 RMS(Int)= 0.00010987 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00010987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.06489 0.00000 -0.10561 -0.10561 2.72898 R2 2.83459 -0.06489 0.00000 -0.10562 -0.10562 2.72897 R3 2.83459 -0.06490 0.00000 -0.10562 -0.10562 2.72897 R4 2.45664 -0.09719 0.00000 -0.12380 -0.12380 2.33285 R5 2.45664 -0.09720 0.00000 -0.12380 -0.12380 2.33285 R6 2.45664 -0.09719 0.00000 -0.12380 -0.12380 2.33285 R7 3.74166 -0.04835 0.00000 -0.08550 -0.08550 3.65616 A1 1.88829 0.01625 0.00000 0.02244 0.02221 1.91050 A2 1.88831 0.01625 0.00000 0.02245 0.02221 1.91052 A3 1.93230 -0.01555 0.00000 -0.02147 -0.02171 1.91059 A4 1.88832 0.01625 0.00000 0.02245 0.02221 1.91053 A5 1.93251 -0.01555 0.00000 -0.02148 -0.02171 1.91080 A6 1.93257 -0.01555 0.00000 -0.02148 -0.02172 1.91085 A7 1.88840 -0.00568 0.00000 -0.00785 -0.00787 1.88052 A8 1.88837 -0.00568 0.00000 -0.00784 -0.00787 1.88050 A9 1.93271 0.00542 0.00000 0.00749 0.00746 1.94017 A10 1.88842 -0.00569 0.00000 -0.00786 -0.00788 1.88054 A11 1.93220 0.00545 0.00000 0.00752 0.00749 1.93970 A12 1.93222 0.00545 0.00000 0.00752 0.00749 1.93971 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04716 D3 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D4 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.097195 0.000450 NO RMS Force 0.040096 0.000300 NO Maximum Displacement 0.122020 0.001800 NO RMS Displacement 0.068672 0.001200 NO Predicted change in Energy=-5.637473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.832355 1.148431 0.000000 2 1 0 -0.832633 -0.893723 -1.179105 3 1 0 -0.832707 -0.893785 1.179034 4 1 0 2.029410 -1.364333 0.000065 5 1 0 2.028863 0.362657 -0.997149 6 1 0 2.028881 0.362750 0.997089 7 5 0 -0.351037 -0.213110 -0.000002 8 7 0 1.583719 -0.213106 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.358110 0.000000 3 H 2.358129 2.358140 0.000000 4 H 3.808371 3.131008 3.130990 0.000000 5 H 3.130227 3.130457 3.808282 1.994225 0.000000 6 H 3.130200 3.808255 3.130602 1.994209 1.994238 7 B 1.444112 1.444110 1.444110 2.644210 2.643811 8 N 2.773301 2.773497 2.773547 1.234490 1.234489 6 7 8 6 H 0.000000 7 B 2.643825 0.000000 8 N 1.234490 1.934756 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 1.550153 -0.412693 1.297447 2 1 0 1.550431 -0.917300 -1.006041 3 1 0 1.550497 1.329912 -0.291295 4 1 0 -1.311618 0.349035 -1.097074 5 1 0 -1.311064 -1.124752 0.246385 6 1 0 -1.311088 0.775632 0.850972 7 5 0 1.068832 0.000017 -0.000036 8 7 0 -0.865924 0.000011 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 52.5761616 12.5265842 12.5265382 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 33.9807115297 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1168977. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.6381488622 A.U. after 11 cycles Convg = 0.3464D-08 -V/T = 2.0265 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 0.029393241 -0.052728068 0.000000878 2 1 0.029406352 0.026355972 0.045663582 3 1 0.029411124 0.026358833 -0.045660235 4 1 -0.029474660 0.083298319 -0.000005997 5 1 -0.029424906 -0.041659970 0.072153644 6 1 -0.029426331 -0.041665217 -0.072149049 7 5 -0.042604458 0.000008831 -0.000005262 8 7 0.042719637 0.000031299 0.000002439 ------------------------------------------------------------------- Cartesian Forces: Max 0.083298319 RMS 0.039788917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.088322039 RMS 0.036501977 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= -6.06D-02 DEPred=-5.64D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12474328 RMS(Int)= 0.01640167 Iteration 2 RMS(Cart)= 0.01584540 RMS(Int)= 0.00074638 Iteration 3 RMS(Cart)= 0.00001714 RMS(Int)= 0.00074614 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00074614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72898 -0.05951 -0.21122 0.00000 -0.21122 2.51775 R2 2.72897 -0.05951 -0.21123 0.00000 -0.21123 2.51774 R3 2.72897 -0.05951 -0.21123 0.00000 -0.21123 2.51774 R4 2.33285 -0.08832 -0.24759 0.00000 -0.24759 2.08526 R5 2.33285 -0.08832 -0.24759 0.00000 -0.24759 2.08525 R6 2.33285 -0.08832 -0.24759 0.00000 -0.24759 2.08525 R7 3.65616 -0.04561 -0.17100 0.00000 -0.17100 3.48516 A1 1.91050 0.01383 0.04442 0.00000 0.04273 1.95323 A2 1.91052 0.01384 0.04442 0.00000 0.04273 1.95325 A3 1.91059 -0.01383 -0.04342 0.00000 -0.04494 1.86566 A4 1.91053 0.01384 0.04442 0.00000 0.04273 1.95327 A5 1.91080 -0.01383 -0.04342 0.00000 -0.04494 1.86586 A6 1.91085 -0.01384 -0.04344 0.00000 -0.04495 1.86590 A7 1.88052 -0.00302 -0.01575 0.00000 -0.01590 1.86463 A8 1.88050 -0.00302 -0.01574 0.00000 -0.01589 1.86461 A9 1.94017 0.00284 0.01493 0.00000 0.01476 1.95493 A10 1.88054 -0.00303 -0.01576 0.00000 -0.01592 1.86463 A11 1.93970 0.00286 0.01499 0.00000 0.01482 1.95452 A12 1.93971 0.00286 0.01499 0.00000 0.01482 1.95454 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04716 0.00000 -0.00001 0.00000 -0.00001 -1.04716 D3 1.04706 0.00000 -0.00001 0.00000 0.00000 1.04705 D4 -1.04734 0.00000 0.00001 0.00000 0.00001 -1.04733 D5 1.04715 0.00000 0.00001 0.00000 0.00001 1.04716 D6 3.14136 0.00000 0.00001 0.00000 0.00001 3.14137 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 0.00000 -0.00001 0.00000 -0.00001 -3.14153 D9 -1.04731 0.00000 -0.00001 0.00000 -0.00001 -1.04732 Item Value Threshold Converged? Maximum Force 0.088322 0.000450 NO RMS Force 0.036502 0.000300 NO Maximum Displacement 0.242253 0.001800 NO RMS Displacement 0.137316 0.001200 NO Predicted change in Energy=-1.037728D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.716263 1.061736 0.000000 2 1 0 -0.716509 -0.850388 -1.104027 3 1 0 -0.716567 -0.850446 1.103959 4 1 0 1.928735 -1.236138 0.000057 5 1 0 1.928307 0.298560 -0.886112 6 1 0 1.928317 0.298645 0.886060 7 5 0 -0.329072 -0.213100 -0.000006 8 7 0 1.515195 -0.213089 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.207962 0.000000 3 H 2.207977 2.207986 0.000000 4 H 3.503747 2.892252 2.892228 0.000000 5 H 2.891605 2.891820 3.503706 1.772172 0.000000 6 H 2.891576 3.503688 2.891937 1.772163 1.772172 7 B 1.332337 1.332331 1.332329 2.478770 2.478455 8 N 2.569938 2.570122 2.570158 1.103470 1.103468 6 7 8 6 H 0.000000 7 B 2.478467 0.000000 8 N 1.103469 1.844267 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 1.416087 -0.488886 1.177343 2 1 0 1.416355 -0.775188 -1.011978 3 1 0 1.416402 1.263994 -0.165256 4 1 0 -1.228892 0.392410 -0.944837 5 1 0 -1.228472 -1.014566 0.132666 6 1 0 -1.228491 0.622071 0.812382 7 5 0 1.028907 0.000014 -0.000023 8 7 0 -0.815360 0.000014 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 62.5588298 14.1861402 14.1861071 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.7632573457 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1168970. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7331041672 A.U. after 11 cycles Convg = 0.5031D-08 -V/T = 2.0197 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 0.017890133 -0.036849290 0.000000601 2 1 0.017901808 0.018419011 0.031911989 3 1 0.017904885 0.018421463 -0.031909653 4 1 -0.020482039 0.042026005 -0.000003156 5 1 -0.020453633 -0.021020832 0.036405000 6 1 -0.020454254 -0.021023694 -0.036402822 7 5 -0.018864878 0.000005850 -0.000003726 8 7 0.026557978 0.000021486 0.000001767 ------------------------------------------------------------------- Cartesian Forces: Max 0.042026005 RMS 0.022960288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046639059 RMS 0.021666427 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05248 0.05250 0.06188 0.06190 Eigenvalues --- 0.08750 0.10433 0.11333 0.11333 0.15457 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16164 Eigenvalues --- 0.18600 0.18600 0.18926 RFO step: Lambda=-6.47483443D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.76609. Iteration 1 RMS(Cart)= 0.13489357 RMS(Int)= 0.01424004 Iteration 2 RMS(Cart)= 0.01697184 RMS(Int)= 0.00102832 Iteration 3 RMS(Cart)= 0.00003178 RMS(Int)= 0.00102811 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00102811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51775 -0.04046 -0.16182 -0.06691 -0.22873 2.28902 R2 2.51774 -0.04046 -0.16182 -0.06692 -0.22874 2.28900 R3 2.51774 -0.04046 -0.16183 -0.06692 -0.22874 2.28899 R4 2.08526 -0.04664 -0.18968 0.02786 -0.16182 1.92344 R5 2.08525 -0.04664 -0.18968 0.02787 -0.16181 1.92344 R6 2.08525 -0.04664 -0.18968 0.02787 -0.16181 1.92344 R7 3.48516 -0.03483 -0.13100 -0.12084 -0.25184 3.23332 A1 1.95323 0.00803 0.03274 0.00452 0.03502 1.98825 A2 1.95325 0.00803 0.03274 0.00451 0.03502 1.98827 A3 1.86566 -0.00892 -0.03443 -0.00496 -0.04117 1.82449 A4 1.95327 0.00803 0.03274 0.00452 0.03502 1.98829 A5 1.86586 -0.00893 -0.03443 -0.00505 -0.04126 1.82461 A6 1.86590 -0.00893 -0.03444 -0.00506 -0.04127 1.82463 A7 1.86463 0.00336 -0.01218 0.05747 0.04436 1.90899 A8 1.86461 0.00336 -0.01217 0.05746 0.04437 1.90898 A9 1.95493 -0.00310 0.01131 -0.05287 -0.04249 1.91244 A10 1.86463 0.00335 -0.01219 0.05748 0.04437 1.90899 A11 1.95452 -0.00308 0.01136 -0.05277 -0.04233 1.91219 A12 1.95454 -0.00308 0.01135 -0.05277 -0.04234 1.91220 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04716 0.00000 0.00000 -0.00003 -0.00004 -1.04720 D3 1.04705 0.00000 0.00000 0.00006 0.00005 1.04710 D4 -1.04733 0.00000 0.00001 0.00003 0.00004 -1.04730 D5 1.04716 0.00000 0.00001 -0.00001 -0.00001 1.04715 D6 3.14137 0.00000 0.00001 0.00008 0.00008 3.14145 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04716 D8 -3.14153 0.00000 -0.00001 -0.00004 -0.00004 -3.14157 D9 -1.04732 0.00000 0.00000 0.00005 0.00004 -1.04727 Item Value Threshold Converged? Maximum Force 0.046639 0.000450 NO RMS Force 0.021666 0.000300 NO Maximum Displacement 0.275686 0.001800 NO RMS Displacement 0.150612 0.001200 NO Predicted change in Energy=-4.533084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.570534 0.959451 -0.000005 2 1 0 -0.570644 -0.799262 -1.015442 3 1 0 -0.570680 -0.799300 1.015384 4 1 0 1.785513 -1.172061 0.000045 5 1 0 1.785255 0.266506 -0.830601 6 1 0 1.785257 0.266572 0.830563 7 5 0 -0.266511 -0.213073 -0.000011 8 7 0 1.444486 -0.213054 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030809 0.000000 3 H 2.030818 2.030825 0.000000 4 H 3.177153 2.592619 2.592588 0.000000 5 H 2.592258 2.592352 3.177111 1.661159 0.000000 6 H 2.592233 3.177106 2.592428 1.661151 1.661164 7 B 1.211298 1.211286 1.211284 2.265052 2.264867 8 N 2.331324 2.331418 2.331434 1.017838 1.017841 6 7 8 6 H 0.000000 7 B 2.264876 0.000000 8 N 1.017841 1.710997 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 1.260690 -0.343765 1.120983 2 1 0 1.260825 -0.798927 -0.858161 3 1 0 1.260846 1.142659 -0.262766 4 1 0 -1.095337 0.281224 -0.916865 5 1 0 -1.095086 -0.934700 0.214938 6 1 0 -1.095100 0.653440 0.702048 7 5 0 0.956679 0.000008 -0.000016 8 7 0 -0.754318 0.000004 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 72.8471144 16.8809446 16.8809081 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0287909611 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1168043. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7662699745 A.U. after 11 cycles Convg = 0.3248D-08 -V/T = 2.0109 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 -0.000073939 -0.000040984 0.000000664 2 1 -0.000071289 0.000017994 0.000033180 3 1 -0.000070352 0.000017765 -0.000031758 4 1 0.001804463 -0.007713057 -0.000001133 5 1 0.001811588 0.003854436 -0.006675313 6 1 0.001810934 0.003855373 0.006674377 7 5 0.005368490 0.000002445 -0.000002500 8 7 -0.010579895 0.000006028 0.000002484 ------------------------------------------------------------------- Cartesian Forces: Max 0.010579895 RMS 0.003701977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007871839 RMS 0.002781943 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 3 4 DE= -3.32D-02 DEPred=-4.53D-02 R= 7.32D-01 SS= 1.41D+00 RLast= 5.65D-01 DXNew= 8.4853D-01 1.6944D+00 Trust test= 7.32D-01 RLast= 5.65D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05697 0.05699 0.06612 0.06613 Eigenvalues --- 0.09202 0.11333 0.11333 0.12521 0.15722 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16117 Eigenvalues --- 0.18600 0.18600 0.28562 RFO step: Lambda=-1.08893928D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02730. Iteration 1 RMS(Cart)= 0.02131567 RMS(Int)= 0.00004144 Iteration 2 RMS(Cart)= 0.00004082 RMS(Int)= 0.00001614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28902 -0.00002 0.00624 -0.01802 -0.01177 2.27725 R2 2.28900 -0.00002 0.00624 -0.01800 -0.01175 2.27725 R3 2.28899 -0.00002 0.00624 -0.01799 -0.01175 2.27725 R4 1.92344 0.00787 0.00442 0.02774 0.03216 1.95560 R5 1.92344 0.00787 0.00442 0.02773 0.03215 1.95559 R6 1.92344 0.00787 0.00442 0.02773 0.03215 1.95559 R7 3.23332 -0.00515 0.00688 -0.07248 -0.06561 3.16771 A1 1.98825 -0.00009 -0.00096 0.00172 0.00080 1.98905 A2 1.98827 -0.00009 -0.00096 0.00171 0.00079 1.98906 A3 1.82449 0.00012 0.00112 -0.00211 -0.00096 1.82353 A4 1.98829 -0.00009 -0.00096 0.00171 0.00078 1.98908 A5 1.82461 0.00011 0.00113 -0.00216 -0.00101 1.82360 A6 1.82463 0.00011 0.00113 -0.00218 -0.00102 1.82360 A7 1.90899 0.00085 -0.00121 0.00554 0.00435 1.91334 A8 1.90898 0.00085 -0.00121 0.00556 0.00436 1.91334 A9 1.91244 -0.00085 0.00116 -0.00561 -0.00443 1.90801 A10 1.90899 0.00084 -0.00121 0.00554 0.00434 1.91334 A11 1.91219 -0.00083 0.00116 -0.00549 -0.00432 1.90787 A12 1.91220 -0.00084 0.00116 -0.00549 -0.00432 1.90788 D1 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04710 0.00000 0.00000 0.00004 0.00004 1.04715 D4 -1.04730 0.00000 0.00000 0.00005 0.00005 -1.04724 D5 1.04715 0.00000 0.00000 0.00002 0.00002 1.04718 D6 3.14145 0.00000 0.00000 0.00007 0.00006 3.14152 D7 1.04716 0.00000 0.00000 0.00003 0.00003 1.04719 D8 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 -1.04727 0.00000 0.00000 0.00004 0.00004 -1.04724 Item Value Threshold Converged? Maximum Force 0.007872 0.000450 NO RMS Force 0.002782 0.000300 NO Maximum Displacement 0.035757 0.001800 NO RMS Displacement 0.021346 0.001200 NO Predicted change in Energy=-5.551132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.552065 0.953721 -0.000019 2 1 0 -0.552109 -0.796420 -1.010480 3 1 0 -0.552132 -0.796432 1.010437 4 1 0 1.767971 -1.189602 0.000026 5 1 0 1.767818 0.275283 -0.845771 6 1 0 1.767812 0.275323 0.845753 7 5 0 -0.250717 -0.213059 -0.000015 8 7 0 1.425564 -0.213034 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.020897 0.000000 3 H 2.020904 2.020916 0.000000 4 H 3.158544 2.560953 2.560936 0.000000 5 H 2.560748 2.560807 3.158520 1.691525 0.000000 6 H 2.560739 3.158522 2.560843 1.691525 1.691523 7 B 1.205067 1.205067 1.205068 2.242484 2.242378 8 N 2.296156 2.296214 2.296217 1.034856 1.034853 6 7 8 6 H 0.000000 7 B 2.242386 0.000000 8 N 1.034853 1.676280 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 1.239419 -0.231565 1.143565 2 1 0 1.239497 -0.874580 -0.772305 3 1 0 1.239500 1.106137 -0.371230 4 1 0 -1.080588 0.193840 -0.957150 5 1 0 -1.080446 -0.925863 0.310732 6 1 0 -1.080458 0.732004 0.646483 7 5 0 0.938086 0.000003 -0.000009 8 7 0 -0.738194 0.000002 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2004766 17.4350544 17.4350292 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2202802045 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1168036. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7663529971 A.U. after 10 cycles Convg = 0.2033D-08 -V/T = 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001984147 0.002712207 0.000000120 2 1 -0.001982008 -0.001356549 -0.002347069 3 1 -0.001982383 -0.001355185 0.002346682 4 1 -0.000822195 0.005873664 -0.000000209 5 1 -0.000815157 -0.002936823 0.005086442 6 1 -0.000815349 -0.002937147 -0.005085988 7 5 0.002345391 -0.000002036 0.000000711 8 7 0.006055848 0.000001868 -0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.006055848 RMS 0.002750104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005814931 RMS 0.002436304 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -8.30D-05 DEPred=-5.55D-04 R= 1.50D-01 Trust test= 1.50D-01 RLast= 8.91D-02 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05744 0.05744 0.06622 0.06622 Eigenvalues --- 0.08872 0.11333 0.11333 0.14479 0.15821 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18600 Eigenvalues --- 0.18600 0.19296 0.39909 RFO step: Lambda=-8.77007532D-05 EMin= 2.29999990D-03 Quartic linear search produced a step of -0.46071. Iteration 1 RMS(Cart)= 0.01149110 RMS(Int)= 0.00002335 Iteration 2 RMS(Cart)= 0.00001797 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27725 0.00312 0.00542 0.01047 0.01589 2.29314 R2 2.27725 0.00312 0.00542 0.01047 0.01588 2.29313 R3 2.27725 0.00312 0.00541 0.01047 0.01588 2.29313 R4 1.95560 -0.00581 -0.01482 0.00177 -0.01304 1.94255 R5 1.95559 -0.00581 -0.01481 0.00178 -0.01304 1.94255 R6 1.95559 -0.00581 -0.01481 0.00178 -0.01304 1.94255 R7 3.16771 0.00360 0.03022 -0.01009 0.02014 3.18785 A1 1.98905 -0.00138 -0.00037 -0.00430 -0.00470 1.98435 A2 1.98906 -0.00138 -0.00036 -0.00431 -0.00470 1.98436 A3 1.82353 0.00174 0.00044 0.00545 0.00587 1.82940 A4 1.98908 -0.00138 -0.00036 -0.00432 -0.00471 1.98437 A5 1.82360 0.00173 0.00046 0.00541 0.00585 1.82945 A6 1.82360 0.00173 0.00047 0.00541 0.00586 1.82946 A7 1.91334 -0.00114 -0.00200 -0.00163 -0.00364 1.90970 A8 1.91334 -0.00114 -0.00201 -0.00163 -0.00364 1.90970 A9 1.90801 0.00115 0.00204 0.00158 0.00362 1.91163 A10 1.91334 -0.00115 -0.00200 -0.00164 -0.00364 1.90970 A11 1.90787 0.00116 0.00199 0.00167 0.00366 1.91153 A12 1.90788 0.00115 0.00199 0.00167 0.00366 1.91154 D1 3.14157 0.00000 -0.00001 0.00003 0.00002 3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04718 D3 1.04715 0.00000 -0.00002 0.00005 0.00003 1.04717 D4 -1.04724 0.00000 -0.00002 0.00005 0.00003 -1.04722 D5 1.04718 0.00000 -0.00001 0.00003 0.00002 1.04719 D6 3.14152 0.00000 -0.00003 0.00006 0.00003 3.14155 D7 1.04719 0.00000 -0.00001 0.00003 0.00002 1.04721 D8 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D9 -1.04724 0.00000 -0.00002 0.00004 0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.005815 0.000450 NO RMS Force 0.002436 0.000300 NO Maximum Displacement 0.021597 0.001800 NO RMS Displacement 0.011490 0.001200 NO Predicted change in Energy=-2.606741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.563494 0.960062 -0.000027 2 1 0 -0.563512 -0.799604 -1.015963 3 1 0 -0.563538 -0.799595 1.015929 4 1 0 1.777428 -1.181844 0.000013 5 1 0 1.777310 0.271413 -0.839048 6 1 0 1.777303 0.271432 0.839042 7 5 0 -0.253146 -0.213057 -0.000015 8 7 0 1.433790 -0.213028 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.031883 0.000000 3 H 2.031886 2.031892 0.000000 4 H 3.172960 2.580371 2.580372 0.000000 5 H 2.580224 2.580276 3.172943 1.678088 0.000000 6 H 2.580228 3.172944 2.580295 1.678089 1.678089 7 B 1.213476 1.213472 1.213471 2.249840 2.249764 8 N 2.316309 2.316349 2.316353 1.027955 1.027955 6 7 8 6 H 0.000000 7 B 2.249771 0.000000 8 N 1.027955 1.686937 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 1.253047 -0.170308 1.160688 2 1 0 1.253104 -0.920033 -0.727819 3 1 0 1.253109 1.090334 -0.432843 4 1 0 -1.087840 0.140653 -0.958563 5 1 0 -1.087738 -0.900488 0.357494 6 1 0 -1.087747 0.759823 0.601119 7 5 0 0.942718 0.000002 -0.000007 8 7 0 -0.744218 0.000001 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2084768 17.2145260 17.2145125 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1148750591 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1168036. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7666094023 A.U. after 9 cycles Convg = 0.6644D-08 -V/T = 2.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000085501 -0.000761621 0.000000161 2 1 -0.000084324 0.000379705 0.000659115 3 1 -0.000084378 0.000380069 -0.000659146 4 1 0.000026003 0.000348498 -0.000000096 5 1 0.000029974 -0.000174704 0.000303174 6 1 0.000029724 -0.000174916 -0.000302769 7 5 0.000393712 0.000000971 0.000000175 8 7 -0.000225209 0.000001998 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761621 RMS 0.000311815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000714467 RMS 0.000310588 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 Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.56D-04 DEPred=-2.61D-04 R= 9.84D-01 SS= 1.41D+00 RLast= 4.38D-02 DXNew= 1.4270D+00 1.3151D-01 Trust test= 9.84D-01 RLast= 4.38D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05705 0.05706 0.06563 0.06564 Eigenvalues --- 0.08967 0.11333 0.11333 0.14331 0.15835 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18600 Eigenvalues --- 0.18600 0.21553 0.37755 RFO step: Lambda=-1.51280567D-05 EMin= 2.29999960D-03 Quartic linear search produced a step of -0.01913. Iteration 1 RMS(Cart)= 0.00234493 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29314 -0.00071 -0.00030 -0.00356 -0.00387 2.28927 R2 2.29313 -0.00071 -0.00030 -0.00356 -0.00386 2.28927 R3 2.29313 -0.00071 -0.00030 -0.00356 -0.00386 2.28926 R4 1.94255 -0.00032 0.00025 -0.00102 -0.00077 1.94178 R5 1.94255 -0.00032 0.00025 -0.00102 -0.00077 1.94178 R6 1.94255 -0.00032 0.00025 -0.00102 -0.00077 1.94178 R7 3.18785 -0.00014 -0.00039 -0.00030 -0.00069 3.18716 A1 1.98435 -0.00031 0.00009 -0.00245 -0.00236 1.98199 A2 1.98436 -0.00031 0.00009 -0.00245 -0.00237 1.98199 A3 1.82940 0.00039 -0.00011 0.00304 0.00293 1.83233 A4 1.98437 -0.00031 0.00009 -0.00246 -0.00237 1.98199 A5 1.82945 0.00038 -0.00011 0.00302 0.00290 1.83235 A6 1.82946 0.00038 -0.00011 0.00302 0.00290 1.83236 A7 1.90970 -0.00014 0.00007 -0.00086 -0.00079 1.90891 A8 1.90970 -0.00014 0.00007 -0.00086 -0.00079 1.90891 A9 1.91163 0.00013 -0.00007 0.00082 0.00075 1.91238 A10 1.90970 -0.00014 0.00007 -0.00086 -0.00079 1.90891 A11 1.91153 0.00014 -0.00007 0.00087 0.00080 1.91233 A12 1.91154 0.00014 -0.00007 0.00087 0.00080 1.91234 D1 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D2 -1.04718 0.00000 0.00000 0.00002 0.00002 -1.04716 D3 1.04717 0.00000 0.00000 0.00004 0.00004 1.04721 D4 -1.04722 0.00000 0.00000 0.00004 0.00004 -1.04718 D5 1.04719 0.00000 0.00000 0.00003 0.00003 1.04723 D6 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D7 1.04721 0.00000 0.00000 0.00002 0.00002 1.04723 D8 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D9 -1.04721 0.00000 0.00000 0.00004 0.00004 -1.04718 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.005453 0.001800 NO RMS Displacement 0.002343 0.001200 NO Predicted change in Energy=-7.660487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565370 0.957176 -0.000042 2 1 0 -0.565355 -0.798180 -1.013456 3 1 0 -0.565379 -0.798143 1.013438 4 1 0 1.778684 -1.181192 -0.000006 5 1 0 1.778616 0.271101 -0.838471 6 1 0 1.778605 0.271087 0.838484 7 5 0 -0.252116 -0.213050 -0.000015 8 7 0 1.434455 -0.213019 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.026890 0.000000 3 H 2.026891 2.026894 0.000000 4 H 3.172886 2.582305 2.582330 0.000000 5 H 2.582234 2.582282 3.172879 1.676955 0.000000 6 H 2.582259 3.172879 2.582271 1.676955 1.676955 7 B 1.211428 1.211428 1.211426 2.249766 2.249730 8 N 2.317036 2.317056 2.317059 1.027546 1.027547 6 7 8 6 H 0.000000 7 B 2.249733 0.000000 8 N 1.027547 1.686572 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 1.255371 0.030647 1.169828 2 1 0 1.255398 -1.028424 -0.558366 3 1 0 1.255404 0.997774 -0.611450 4 1 0 -1.088644 -0.025383 -0.967849 5 1 0 -1.088595 -0.825498 0.505919 6 1 0 -1.088599 0.850880 0.461956 7 5 0 0.942139 0.000000 -0.000003 8 7 0 -0.744433 0.000000 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4597109 17.2125045 17.2124998 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1328205082 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1168036. SCF Done: E(RB3LYP) = -82.7666158308 A.U. after 8 cycles Convg = 0.1863D-08 -V/T = 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011768 0.000197202 0.000000143 2 1 -0.000011852 -0.000099003 -0.000171133 3 1 -0.000011724 -0.000098950 0.000171527 4 1 0.000034479 -0.000035211 0.000000209 5 1 0.000036619 0.000016948 -0.000029661 6 1 0.000036658 0.000016846 0.000029509 7 5 0.000378676 0.000000529 -0.000000691 8 7 -0.000451089 0.000001638 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451089 RMS 0.000140226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000343332 RMS 0.000095314 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 3 4 5 6 7 DE= -6.43D-06 DEPred=-7.66D-06 R= 8.39D-01 SS= 1.41D+00 RLast= 9.64D-03 DXNew= 1.4270D+00 2.8935D-02 Trust test= 8.39D-01 RLast= 9.64D-03 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00230 0.05697 0.05697 0.06534 0.06534 Eigenvalues --- 0.08020 0.11333 0.11333 0.15313 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17322 0.18600 Eigenvalues --- 0.18600 0.23252 0.37681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.36337676D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84521 0.15479 Iteration 1 RMS(Cart)= 0.00080498 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28927 0.00019 0.00060 0.00030 0.00090 2.29017 R2 2.28927 0.00019 0.00060 0.00031 0.00091 2.29017 R3 2.28926 0.00019 0.00060 0.00031 0.00091 2.29017 R4 1.94178 0.00004 0.00012 -0.00015 -0.00003 1.94175 R5 1.94178 0.00004 0.00012 -0.00015 -0.00003 1.94175 R6 1.94178 0.00004 0.00012 -0.00015 -0.00003 1.94175 R7 3.18716 -0.00034 0.00011 -0.00353 -0.00342 3.18374 A1 1.98199 0.00004 0.00037 -0.00042 -0.00006 1.98193 A2 1.98199 0.00004 0.00037 -0.00043 -0.00006 1.98193 A3 1.83233 -0.00005 -0.00045 0.00053 0.00008 1.83241 A4 1.98199 0.00004 0.00037 -0.00043 -0.00006 1.98193 A5 1.83235 -0.00005 -0.00045 0.00052 0.00007 1.83242 A6 1.83236 -0.00006 -0.00045 0.00051 0.00007 1.83243 A7 1.90891 -0.00002 0.00012 -0.00036 -0.00024 1.90867 A8 1.90891 -0.00002 0.00012 -0.00036 -0.00024 1.90867 A9 1.91238 0.00002 -0.00012 0.00034 0.00022 1.91261 A10 1.90891 -0.00002 0.00012 -0.00036 -0.00024 1.90867 A11 1.91233 0.00002 -0.00012 0.00038 0.00025 1.91258 A12 1.91234 0.00002 -0.00012 0.00037 0.00025 1.91259 D1 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D2 -1.04716 0.00000 0.00000 -0.00001 -0.00001 -1.04717 D3 1.04721 0.00000 -0.00001 0.00001 0.00000 1.04722 D4 -1.04718 0.00000 -0.00001 0.00001 0.00000 -1.04718 D5 1.04723 0.00000 0.00000 0.00000 0.00000 1.04722 D6 -3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14158 D7 1.04723 0.00000 0.00000 0.00000 -0.00001 1.04723 D8 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D9 -1.04718 0.00000 -0.00001 0.00001 0.00000 -1.04717 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001724 0.001800 YES RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-8.543345D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2114 -DE/DX = 0.0002 ! ! R2 R(2,7) 1.2114 -DE/DX = 0.0002 ! ! R3 R(3,7) 1.2114 -DE/DX = 0.0002 ! ! R4 R(4,8) 1.0275 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0275 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0275 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6866 -DE/DX = -0.0003 ! ! A1 A(1,7,2) 113.5595 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.5596 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.9849 -DE/DX = -0.0001 ! ! A4 A(2,7,3) 113.5599 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.9862 -DE/DX = -0.0001 ! ! A6 A(3,7,8) 104.9865 -DE/DX = -0.0001 ! ! A7 A(4,8,5) 109.3726 -DE/DX = 0.0 ! ! A8 A(4,8,6) 109.3726 -DE/DX = 0.0 ! ! A9 A(4,8,7) 109.5715 -DE/DX = 0.0 ! ! A10 A(5,8,6) 109.3725 -DE/DX = 0.0 ! ! A11 A(5,8,7) 109.5686 -DE/DX = 0.0 ! ! A12 A(6,8,7) 109.5689 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9983 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9978 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.001 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9988 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0017 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9995 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0019 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9976 -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 -0.565370 0.957176 -0.000042 2 1 0 -0.565355 -0.798180 -1.013456 3 1 0 -0.565379 -0.798143 1.013438 4 1 0 1.778684 -1.181192 -0.000006 5 1 0 1.778616 0.271101 -0.838471 6 1 0 1.778605 0.271087 0.838484 7 5 0 -0.252116 -0.213050 -0.000015 8 7 0 1.434455 -0.213019 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.026890 0.000000 3 H 2.026891 2.026894 0.000000 4 H 3.172886 2.582305 2.582330 0.000000 5 H 2.582234 2.582282 3.172879 1.676955 0.000000 6 H 2.582259 3.172879 2.582271 1.676955 1.676955 7 B 1.211428 1.211428 1.211426 2.249766 2.249730 8 N 2.317036 2.317056 2.317059 1.027546 1.027547 6 7 8 6 H 0.000000 7 B 2.249733 0.000000 8 N 1.027547 1.686572 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 1.255371 0.030647 1.169828 2 1 0 1.255398 -1.028424 -0.558366 3 1 0 1.255404 0.997774 -0.611450 4 1 0 -1.088644 -0.025383 -0.967849 5 1 0 -1.088595 -0.825498 0.505919 6 1 0 -1.088599 0.850880 0.461956 7 5 0 0.942139 0.000000 -0.000003 8 7 0 -0.744433 0.000000 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4597109 17.2125045 17.2124998 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33629 -6.62747 -0.94726 -0.55192 -0.55191 Alpha occ. eigenvalues -- -0.49970 -0.34465 -0.26574 -0.26574 Alpha virt. eigenvalues -- 0.04588 0.12419 0.12419 0.18588 0.23816 Alpha virt. eigenvalues -- 0.23816 0.31691 0.48403 0.48403 0.52782 Alpha virt. eigenvalues -- 0.83454 0.91402 0.91402 0.94496 1.12234 Alpha virt. eigenvalues -- 1.12234 1.21452 1.24859 1.24859 1.28691 Alpha virt. eigenvalues -- 2.40418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.674671 -0.021603 -0.021603 0.002235 -0.001819 -0.001819 2 H -0.021603 0.674665 -0.021602 -0.001819 -0.001819 0.002235 3 H -0.021603 -0.021602 0.674664 -0.001819 0.002235 -0.001819 4 H 0.002235 -0.001819 -0.001819 0.418414 -0.022613 -0.022613 5 H -0.001819 -0.001819 0.002235 -0.022613 0.418414 -0.022612 6 H -0.001819 0.002235 -0.001819 -0.022613 -0.022612 0.418414 7 B 0.417600 0.417602 0.417602 -0.024978 -0.024981 -0.024980 8 N -0.022070 -0.022069 -0.022068 0.310294 0.310295 0.310294 7 8 1 H 0.417600 -0.022070 2 H 0.417602 -0.022069 3 H 0.417602 -0.022068 4 H -0.024978 0.310294 5 H -0.024981 0.310295 6 H -0.024980 0.310294 7 B 3.903574 0.162201 8 N 0.162201 6.681409 Mulliken atomic charges: 1 1 H -0.025592 2 H -0.025590 3 H -0.025590 4 H 0.342898 5 H 0.342900 6 H 0.342900 7 B -0.243641 8 N -0.708286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.320413 8 N 0.320413 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.5234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8400 Y= 0.0000 Z= 0.0000 Tot= 5.8400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3139 YY= -15.7362 ZZ= -15.7363 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3851 YY= 0.1926 ZZ= 0.1925 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7747 YYY= 0.1189 ZZZ= -1.5092 XYY= -8.4947 XXY= 0.0000 XXZ= -0.0001 XZZ= -8.4948 YZZ= -0.1189 YYZ= 1.5092 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.8071 YYYY= -34.3759 ZZZZ= -34.3760 XXXY= 0.0000 XXXZ= 0.0003 YYYX= -0.0739 YYYZ= 0.0000 ZZZX= 0.9376 ZZZY= 0.0000 XXYY= -23.8444 XXZZ= -23.8443 YYZZ= -11.4586 XXYZ= 0.0000 YYXZ= -0.9377 ZZXY= 0.0739 N-N= 4.013282050816D+01 E-N=-2.712030601782D+02 KE= 8.184290989996D+01 1|1|UNPC-CHWS-270|FOpt|RB3LYP|3-21G|B1H6N1|DF910|22-Feb-2013|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||NH3BH3 3-21G OP T||0,1|H,-0.5653695472,0.9571763641,-0.0000415869|H,-0.565354786,-0.79 81798741,-1.0134561163|H,-0.5653794655,-0.7981427408,1.0134377168|H,1. 7786843081,-1.1811918628,-0.0000057902|H,1.7786160492,0.2711008994,-0. 8384709181|H,1.7786052317,0.2710873269,0.8384838301|B,-0.2521162055,-0 .2130503678,-0.0000152493|N,1.4344553952,-0.213019355,0.0000001438||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-82.7666158|RMSD=1.863e-009|RMSF=1 .402e-004|Dipole=2.2976525,0.0000528,0.0000218|Quadrupole=-0.2863075,0 .1431498,0.1431577,-0.0000232,-0.0000053,-0.0000016|PG=C01 [X(B1H6N1)] ||@ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 15:48:44 2013.