Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3028. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2013 ****************************************** %chk=H:\Inorganic Computational\3rdyearlab\Association Energies\DW_NH3BH3_OPT.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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; ------------------- NH3BH£ Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.85413 1.32362 0. H -0.85435 -0.24365 -0.90492 H -0.85441 -0.2437 0.90486 H 1.43673 -0.76599 0.00006 H 1.43626 0.80123 -0.90498 H 1.43627 0.80131 0.90492 N 1.04123 0.27869 0. B -0.45902 0.27869 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) 1.5003 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 -0.854130 1.323620 0.000000 2 1 0 -0.854352 -0.243653 -0.904922 3 1 0 -0.854411 -0.243698 0.904863 4 1 0 1.436734 -0.765990 0.000060 5 1 0 1.436256 0.801231 -0.904978 6 1 0 1.436274 0.801313 0.904921 7 7 0 1.041234 0.278689 0.000000 8 5 0 -0.459016 0.278689 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 N 2.164321 2.164479 2.164517 1.117038 1.117174 8 B 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 N 1.117173 0.000000 8 B 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 20.0983637 20.0980561 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274035041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 5.69D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1836791431 A.U. after 12 cycles NFock= 12 Conv=0.48D-09 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43761 -6.62437 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23255 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45129 0.45130 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73653 0.75662 Alpha virt. eigenvalues -- 0.75666 0.86744 0.97677 0.97679 1.13699 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43830 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45719 2.45721 2.57989 2.68576 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748088 -0.017996 -0.017994 0.005360 -0.003240 -0.003242 2 H -0.017996 0.748025 -0.017982 -0.003235 -0.003238 0.005358 3 H -0.017994 -0.017982 0.748006 -0.003236 0.005358 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454179 -0.021390 -0.021391 5 H -0.003240 -0.003238 0.005358 -0.021390 0.454182 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454191 7 N -0.028921 -0.028910 -0.028905 0.321677 0.321685 0.321681 8 B 0.422627 0.422633 0.422636 -0.033098 -0.033125 -0.033124 7 8 1 H -0.028921 0.422627 2 H -0.028910 0.422633 3 H -0.028905 0.422636 4 H 0.321677 -0.033098 5 H 0.321685 -0.033125 6 H 0.321681 -0.033124 7 N 6.402948 0.250718 8 B 0.250718 3.638200 Mulliken charges: 1 1 H -0.104682 2 H -0.104655 3 H -0.104647 4 H 0.301133 5 H 0.301147 6 H 0.301142 7 N -0.531972 8 B -0.057467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371450 8 B -0.371450 Electronic spatial extent (au): = 120.2923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6586 Y= 0.0004 Z= 0.0000 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9558 YY= -14.9502 ZZ= -14.9498 XY= 1.5770 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9961 YY= -0.9983 ZZ= -0.9979 XY= 1.5770 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2097 YYY= -14.4461 ZZZ= 0.0000 XYY= 2.3713 XXY= -3.3337 XXZ= 0.0001 XZZ= 1.9319 YZZ= -2.2204 YYZ= 0.0003 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.6682 YYYY= -40.4920 ZZZZ= -31.3543 XXXY= -0.0635 XXXZ= 0.0001 YYYX= -0.2001 YYYZ= 0.0002 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -18.0725 XXZZ= -17.1447 YYZZ= -10.5272 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 2.4768 N-N= 4.172740350406D+01 E-N=-2.756666901003D+02 KE= 8.241610942722D+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 -0.011209599 0.052307531 0.000000888 2 1 -0.011208950 -0.026148186 -0.045294207 3 1 -0.011209652 -0.026151000 0.045295945 4 1 -0.015274379 0.058001526 -0.000004978 5 1 -0.015247317 -0.029036295 0.050294818 6 1 -0.015248298 -0.029039366 -0.050290428 7 7 0.096455093 0.000082394 0.000003215 8 5 -0.017056897 -0.000016603 -0.000005253 ------------------------------------------------------------------- Cartesian Forces: Max 0.096455093 RMS 0.034752705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059714504 RMS 0.028228531 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=-6.00956774D-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)= 0.06059866 RMS(Int)= 0.00110079 Iteration 2 RMS(Cart)= 0.00155217 RMS(Int)= 0.00020310 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05289 0.00000 0.10341 0.10341 2.21450 R2 2.11110 0.05288 0.00000 0.10340 0.10340 2.21450 R3 2.11109 0.05288 0.00000 0.10340 0.10340 2.21449 R4 2.11090 -0.05965 0.00000 -0.11660 -0.11660 1.99430 R5 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R6 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R7 2.83506 0.05069 0.00000 0.09782 0.09782 2.93288 A1 1.88840 -0.00660 0.00000 -0.02221 -0.02242 1.86598 A2 1.88837 -0.00660 0.00000 -0.02221 -0.02241 1.86596 A3 1.93271 0.00630 0.00000 0.02118 0.02095 1.95366 A4 1.88842 -0.00662 0.00000 -0.02225 -0.02245 1.86597 A5 1.93220 0.00634 0.00000 0.02131 0.02109 1.95329 A6 1.93222 0.00634 0.00000 0.02131 0.02109 1.95331 A7 1.88829 0.00846 0.00000 0.02845 0.02807 1.91636 A8 1.88831 0.00846 0.00000 0.02845 0.02807 1.91638 A9 1.93230 -0.00808 0.00000 -0.02718 -0.02756 1.90474 A10 1.88832 0.00846 0.00000 0.02846 0.02808 1.91640 A11 1.93251 -0.00810 0.00000 -0.02724 -0.02762 1.90489 A12 1.93257 -0.00810 0.00000 -0.02726 -0.02765 1.90493 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 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 -0.00001 -0.00002 -1.04717 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D7 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D8 3.14136 0.00000 0.00000 0.00003 0.00003 3.14139 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.059715 0.000450 NO RMS Force 0.028229 0.000300 NO Maximum Displacement 0.124330 0.001800 NO RMS Displacement 0.060118 0.001200 NO Predicted change in Energy=-3.072579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.872727 1.385823 -0.000001 2 1 0 -0.872869 -0.274762 -0.958796 3 1 0 -0.872913 -0.274808 0.958736 4 1 0 1.457669 -0.700198 0.000055 5 1 0 1.457311 0.768318 -0.847921 6 1 0 1.457322 0.768396 0.847875 7 7 0 1.063404 0.278725 0.000001 8 5 0 -0.488610 0.278704 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917506 0.000000 3 H 1.917517 1.917532 0.000000 4 H 3.127655 2.555739 2.555708 0.000000 5 H 2.555261 2.555397 3.127630 1.695760 0.000000 6 H 2.555237 3.127623 2.555496 1.695750 1.695796 7 N 2.230307 2.230425 2.230448 1.055336 1.055385 8 B 1.171861 1.171862 1.171857 2.178589 2.178370 6 7 8 6 H 0.000000 7 N 1.055386 0.000000 8 B 2.178382 1.552014 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): 76.5287267 19.1468955 19.1467837 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3771651017 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.05D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\Association Energies\DW_NH3BH3_OPT.chk" B after Tr= 0.001540 0.000026 -0.000002 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2156700204 A.U. after 11 cycles NFock= 11 Conv=0.39D-09 -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 -0.000945388 0.020430852 0.000000827 2 1 -0.000941967 -0.010215572 -0.017692091 3 1 -0.000941710 -0.010216160 0.017693611 4 1 -0.008842562 0.024559260 -0.000002662 5 1 -0.008832085 -0.012300395 0.021303357 6 1 -0.008833060 -0.012301630 -0.021301916 7 7 0.054438147 0.000048915 0.000002493 8 5 -0.025101375 -0.000005271 -0.000003618 ------------------------------------------------------------------- Cartesian Forces: Max 0.054438147 RMS 0.016951025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027930439 RMS 0.012298393 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 TightC=F 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 0.05716 0.06207 0.06208 Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28456 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31993 0.34154 RFO step: Lambda=-1.86684837D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70807. Iteration 1 RMS(Cart)= 0.04358458 RMS(Int)= 0.00175107 Iteration 2 RMS(Cart)= 0.00177672 RMS(Int)= 0.00085232 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00085231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21450 0.01961 0.07322 -0.01246 0.06076 2.27526 R2 2.21450 0.01961 0.07321 -0.01246 0.06075 2.27525 R3 2.21449 0.01961 0.07321 -0.01246 0.06076 2.27525 R4 1.99430 -0.02608 -0.08256 -0.00708 -0.08964 1.90466 R5 1.99439 -0.02612 -0.08268 -0.00712 -0.08980 1.90459 R6 1.99439 -0.02612 -0.08267 -0.00713 -0.08980 1.90459 R7 2.93288 0.02793 0.06926 0.03626 0.10552 3.03840 A1 1.86598 -0.00097 -0.01587 0.02008 0.00406 1.87004 A2 1.86596 -0.00097 -0.01587 0.02009 0.00407 1.87003 A3 1.95366 0.00088 0.01484 -0.01857 -0.00389 1.94977 A4 1.86597 -0.00098 -0.01590 0.02010 0.00406 1.87003 A5 1.95329 0.00091 0.01493 -0.01846 -0.00368 1.94961 A6 1.95331 0.00091 0.01493 -0.01847 -0.00369 1.94962 A7 1.91636 0.00643 0.01987 0.03069 0.04861 1.96496 A8 1.91638 0.00643 0.01987 0.03068 0.04860 1.96497 A9 1.90474 -0.00650 -0.01952 -0.03103 -0.05225 1.85249 A10 1.91640 0.00643 0.01988 0.03067 0.04859 1.96499 A11 1.90489 -0.00651 -0.01956 -0.03107 -0.05233 1.85256 A12 1.90493 -0.00652 -0.01957 -0.03108 -0.05236 1.85257 D1 3.14153 0.00000 0.00000 0.00001 0.00000 3.14154 D2 -1.04733 0.00000 0.00002 0.00003 0.00005 -1.04728 D3 1.04716 0.00000 0.00000 0.00000 -0.00001 1.04716 D4 -1.04717 0.00000 -0.00001 -0.00003 -0.00005 -1.04721 D5 1.04716 0.00000 0.00001 -0.00001 0.00000 1.04715 D6 -3.14154 0.00000 -0.00001 -0.00004 -0.00006 3.14159 D7 1.04706 0.00000 0.00000 0.00004 0.00004 1.04710 D8 3.14139 0.00000 0.00002 0.00006 0.00008 3.14147 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.027930 0.000450 NO RMS Force 0.012298 0.000300 NO Maximum Displacement 0.093462 0.001800 NO RMS Displacement 0.043719 0.001200 NO Predicted change in Energy=-8.224055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.861845 1.435280 -0.000001 2 1 0 -0.861864 -0.299507 -1.001624 3 1 0 -0.861890 -0.299543 1.001568 4 1 0 1.453656 -0.657595 0.000045 5 1 0 1.453457 0.746991 -0.810953 6 1 0 1.453452 0.747061 0.810919 7 7 0 1.080735 0.278779 0.000002 8 5 0 -0.527116 0.278731 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003181 0.000000 3 H 2.003185 2.003192 0.000000 4 H 3.121165 2.548176 2.548138 0.000000 5 H 2.547941 2.547985 3.121105 1.621906 0.000000 6 H 2.547909 3.121107 2.548046 1.621905 1.621872 7 N 2.260777 2.260832 2.260837 1.007901 1.007865 8 B 1.204014 1.204011 1.204008 2.190928 2.190790 6 7 8 6 H 0.000000 7 N 1.007866 0.000000 8 B 2.190798 1.607851 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): 75.4828820 18.4344461 18.4344109 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2022853417 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\Association Energies\DW_NH3BH3_OPT.chk" B after Tr= -0.005249 0.000040 -0.000003 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2234685067 A.U. after 11 cycles NFock= 11 Conv=0.40D-09 -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 0.000302323 0.003457033 0.000000208 2 1 0.000303829 -0.001729646 -0.002994361 3 1 0.000303712 -0.001729575 0.002995288 4 1 0.002668388 -0.009961839 0.000000111 5 1 0.002683786 0.004994178 -0.008652544 6 1 0.002683149 0.004994516 0.008651943 7 7 0.005360859 -0.000024153 0.000000641 8 5 -0.014306046 -0.000000515 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.014306046 RMS 0.004957825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013396183 RMS 0.004424399 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= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4554D-01 Trust test= 9.48D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25170 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32662 0.45665 RFO step: Lambda=-1.64595641D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01615. Iteration 1 RMS(Cart)= 0.01458037 RMS(Int)= 0.00014348 Iteration 2 RMS(Cart)= 0.00018099 RMS(Int)= 0.00005210 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27526 0.00324 -0.00098 0.01926 0.01827 2.29353 R2 2.27525 0.00324 -0.00098 0.01926 0.01827 2.29352 R3 2.27525 0.00324 -0.00098 0.01926 0.01828 2.29352 R4 1.90466 0.01024 0.00145 0.01897 0.02042 1.92507 R5 1.90459 0.01027 0.00145 0.01906 0.02051 1.92510 R6 1.90459 0.01027 0.00145 0.01906 0.02051 1.92510 R7 3.03840 0.01340 -0.00170 0.05241 0.05071 3.08911 A1 1.87004 0.00114 -0.00007 0.00592 0.00584 1.87587 A2 1.87003 0.00114 -0.00007 0.00592 0.00584 1.87587 A3 1.94977 -0.00107 0.00006 -0.00555 -0.00550 1.94427 A4 1.87003 0.00114 -0.00007 0.00593 0.00585 1.87588 A5 1.94961 -0.00106 0.00006 -0.00546 -0.00541 1.94420 A6 1.94962 -0.00106 0.00006 -0.00546 -0.00541 1.94421 A7 1.96496 0.00141 -0.00079 0.01329 0.01238 1.97734 A8 1.96497 0.00141 -0.00078 0.01328 0.01238 1.97735 A9 1.85249 -0.00162 0.00084 -0.01528 -0.01454 1.83795 A10 1.96499 0.00141 -0.00078 0.01328 0.01237 1.97736 A11 1.85256 -0.00163 0.00085 -0.01532 -0.01457 1.83799 A12 1.85257 -0.00163 0.00085 -0.01532 -0.01458 1.83799 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04728 0.00000 0.00000 0.00002 0.00002 -1.04725 D3 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D4 -1.04721 0.00000 0.00000 -0.00002 -0.00002 -1.04723 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D7 1.04710 0.00000 0.00000 0.00003 0.00003 1.04714 D8 3.14147 0.00000 0.00000 0.00005 0.00005 3.14152 D9 -1.04728 0.00000 0.00000 0.00003 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.013396 0.000450 NO RMS Force 0.004424 0.000300 NO Maximum Displacement 0.034691 0.001800 NO RMS Displacement 0.014520 0.001200 NO Predicted change in Energy=-8.280378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.865912 1.449354 -0.000006 2 1 0 -0.865885 -0.306561 -1.013813 3 1 0 -0.865905 -0.306585 1.013762 4 1 0 1.460921 -0.669679 0.000038 5 1 0 1.460821 0.753042 -0.821447 6 1 0 1.460810 0.753102 0.821421 7 7 0 1.089211 0.278789 0.000002 8 5 0 -0.545474 0.278735 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027570 0.000000 3 H 2.027572 2.027575 0.000000 4 H 3.147134 2.563937 2.563902 0.000000 5 H 2.563846 2.563849 3.147135 1.642856 0.000000 6 H 2.563815 3.147138 2.563891 1.642856 1.642869 7 N 2.278756 2.278784 2.278783 1.018705 1.018719 8 B 1.213684 1.213681 1.213680 2.219259 2.219220 6 7 8 6 H 0.000000 7 N 1.018719 0.000000 8 B 2.219224 1.634685 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): 73.6346906 17.9777498 17.9777256 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7243497432 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\Association Energies\DW_NH3BH3_OPT.chk" B after Tr= -0.002369 0.000008 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244526014 A.U. after 11 cycles NFock= 11 Conv=0.19D-09 -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 0.000720075 -0.001132875 -0.000000012 2 1 0.000720686 0.000565309 0.000979938 3 1 0.000720487 0.000565480 -0.000979445 4 1 -0.000242574 -0.000476718 -0.000000072 5 1 -0.000244259 0.000232493 -0.000401771 6 1 -0.000244438 0.000232282 0.000402066 7 7 0.007328021 0.000012477 -0.000000343 8 5 -0.008757999 0.000001550 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.008757999 RMS 0.002386058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006596750 RMS 0.001350829 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= -9.84D-04 DEPred=-8.28D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2538D+00 2.3466D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06879 Eigenvalues --- 0.11263 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21351 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37453 0.45688 RFO step: Lambda=-2.01336867D-04 EMin= 8.94965547D-03 Quartic linear search produced a step of 0.27229. Iteration 1 RMS(Cart)= 0.00673515 RMS(Int)= 0.00005752 Iteration 2 RMS(Cart)= 0.00004326 RMS(Int)= 0.00004372 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29353 -0.00128 0.00498 -0.00392 0.00106 2.29459 R2 2.29352 -0.00128 0.00498 -0.00391 0.00106 2.29459 R3 2.29352 -0.00128 0.00498 -0.00391 0.00107 2.29459 R4 1.92507 0.00036 0.00556 -0.00533 0.00023 1.92530 R5 1.92510 0.00034 0.00558 -0.00540 0.00019 1.92529 R6 1.92510 0.00034 0.00558 -0.00540 0.00019 1.92529 R7 3.08911 0.00660 0.01381 0.02575 0.03955 3.12866 A1 1.87587 0.00038 0.00159 0.00235 0.00393 1.87980 A2 1.87587 0.00038 0.00159 0.00235 0.00393 1.87980 A3 1.94427 -0.00036 -0.00150 -0.00222 -0.00373 1.94054 A4 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A5 1.94420 -0.00036 -0.00147 -0.00218 -0.00366 1.94054 A6 1.94421 -0.00036 -0.00147 -0.00218 -0.00367 1.94054 A7 1.97734 0.00045 0.00337 0.00407 0.00733 1.98468 A8 1.97735 0.00045 0.00337 0.00406 0.00733 1.98468 A9 1.83795 -0.00054 -0.00396 -0.00487 -0.00891 1.82904 A10 1.97736 0.00045 0.00337 0.00406 0.00732 1.98468 A11 1.83799 -0.00054 -0.00397 -0.00489 -0.00894 1.82904 A12 1.83799 -0.00054 -0.00397 -0.00489 -0.00894 1.82904 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04725 0.00000 0.00001 0.00002 0.00003 -1.04723 D3 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D4 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04723 D5 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D6 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14157 D7 1.04714 0.00000 0.00001 0.00002 0.00003 1.04717 D8 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D9 -1.04725 0.00000 0.00001 0.00002 0.00002 -1.04723 Item Value Threshold Converged? Maximum Force 0.006597 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.024642 0.001800 NO RMS Displacement 0.006715 0.001200 NO Predicted change in Energy=-1.406356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.868656 1.452712 -0.000013 2 1 0 -0.868585 -0.308251 -1.016717 3 1 0 -0.868604 -0.308260 1.016676 4 1 0 1.465320 -0.671155 0.000028 5 1 0 1.465269 0.753781 -0.822701 6 1 0 1.465254 0.753823 0.822686 7 7 0 1.097102 0.278804 0.000001 8 5 0 -0.558514 0.278744 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033391 0.000000 3 H 2.033391 2.033393 0.000000 4 H 3.155671 2.571494 2.571472 0.000000 5 H 2.571484 2.571465 3.155662 1.645395 0.000000 6 H 2.571462 3.155663 2.571487 1.645396 1.645387 7 N 2.289600 2.289601 2.289601 1.018826 1.018818 8 B 1.214245 1.214244 1.214244 2.235668 2.235659 6 7 8 6 H 0.000000 7 N 1.018818 0.000000 8 B 2.235660 1.655616 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): 73.2907354 17.6701174 17.6701082 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5188514569 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\Association Energies\DW_NH3BH3_OPT.chk" B after Tr= -0.000505 0.000012 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246394479 A.U. after 10 cycles NFock= 10 Conv=0.22D-09 -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 0.000477535 -0.001713905 -0.000000091 2 1 0.000476730 0.000856608 0.001483722 3 1 0.000476725 0.000856751 -0.001483680 4 1 -0.000203746 -0.000000121 -0.000000020 5 1 -0.000200948 0.000002880 -0.000005513 6 1 -0.000200954 0.000002679 0.000005648 7 7 0.002834944 -0.000005442 -0.000000155 8 5 -0.003660285 0.000000551 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660285 RMS 0.001137387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229296 RMS 0.000723746 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 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2538D+00 1.3601D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09126 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19504 0.31852 0.31855 0.31856 Eigenvalues --- 0.31862 0.35043 0.47054 RFO step: Lambda=-3.46526575D-05 EMin= 8.94965440D-03 Quartic linear search produced a step of 0.47678. Iteration 1 RMS(Cart)= 0.00360049 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00001635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R2 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R3 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R4 1.92530 -0.00007 0.00011 -0.00008 0.00003 1.92533 R5 1.92529 -0.00007 0.00009 -0.00003 0.00006 1.92534 R6 1.92529 -0.00007 0.00009 -0.00003 0.00006 1.92534 R7 3.12866 0.00223 0.01886 0.00224 0.02109 3.14975 A1 1.87980 0.00018 0.00187 0.00053 0.00240 1.88220 A2 1.87980 0.00018 0.00187 0.00053 0.00240 1.88220 A3 1.94054 -0.00017 -0.00178 -0.00050 -0.00229 1.93826 A4 1.87980 0.00018 0.00187 0.00054 0.00241 1.88220 A5 1.94054 -0.00017 -0.00175 -0.00051 -0.00226 1.93828 A6 1.94054 -0.00017 -0.00175 -0.00051 -0.00226 1.93828 A7 1.98468 0.00003 0.00350 -0.00070 0.00276 1.98743 A8 1.98468 0.00003 0.00349 -0.00070 0.00276 1.98743 A9 1.82904 -0.00003 -0.00425 0.00086 -0.00342 1.82562 A10 1.98468 0.00003 0.00349 -0.00070 0.00275 1.98743 A11 1.82904 -0.00003 -0.00426 0.00087 -0.00343 1.82562 A12 1.82904 -0.00003 -0.00426 0.00087 -0.00343 1.82562 D1 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D2 -1.04723 0.00000 0.00001 0.00001 0.00002 -1.04720 D3 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D4 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04721 D5 1.04717 0.00000 0.00001 0.00001 0.00002 1.04719 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D7 1.04717 0.00000 0.00001 0.00002 0.00003 1.04719 D8 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D9 -1.04723 0.00000 0.00001 0.00002 0.00003 -1.04720 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012342 0.001800 NO RMS Displacement 0.003600 0.001200 NO Predicted change in Energy=-3.615719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.870513 1.451235 -0.000023 2 1 0 -0.870433 -0.307526 -1.015434 3 1 0 -0.870452 -0.307517 1.015403 4 1 0 1.467786 -0.672003 0.000016 5 1 0 1.467764 0.754218 -0.823441 6 1 0 1.467747 0.754238 0.823438 7 7 0 1.101733 0.278807 0.000001 8 5 0 -0.565045 0.278744 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030837 0.000000 3 H 2.030837 2.030838 0.000000 4 H 3.158446 2.575122 2.575115 0.000000 5 H 2.575149 2.575137 3.158463 1.646873 0.000000 6 H 2.575142 3.158462 2.575141 1.646873 1.646880 7 N 2.294415 2.294414 2.294413 1.018840 1.018848 8 B 1.211629 1.211631 1.211631 2.244175 2.244197 6 7 8 6 H 0.000000 7 N 1.018848 0.000000 8 B 2.244196 1.666778 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): 73.3497136 17.5133443 17.5133333 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4320109840 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\Association Energies\DW_NH3BH3_OPT.chk" B after Tr= 0.000175 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246844531 A.U. after 8 cycles NFock= 8 Conv=0.10D-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 0.000178060 -0.000773793 -0.000000068 2 1 0.000177709 0.000387112 0.000670128 3 1 0.000177752 0.000387159 -0.000670256 4 1 -0.000138545 0.000243532 -0.000000019 5 1 -0.000141099 -0.000124468 0.000216151 6 1 -0.000141052 -0.000124514 -0.000216114 7 7 0.000534015 0.000004528 -0.000000021 8 5 -0.000646840 0.000000443 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773793 RMS 0.000343877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793800 RMS 0.000277407 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.62D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2538D+00 7.4025D-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 0.05868 0.06998 0.06998 Eigenvalues --- 0.08336 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.18851 0.27789 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.47995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05511811D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22673 -0.22673 Iteration 1 RMS(Cart)= 0.00100537 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R2 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R3 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28665 R4 1.92533 -0.00028 0.00001 -0.00045 -0.00044 1.92489 R5 1.92534 -0.00028 0.00001 -0.00048 -0.00046 1.92488 R6 1.92534 -0.00028 0.00001 -0.00048 -0.00046 1.92488 R7 3.14975 0.00011 0.00478 -0.00235 0.00243 3.15218 A1 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A2 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A3 1.93826 -0.00004 -0.00052 0.00009 -0.00043 1.93783 A4 1.88220 0.00004 0.00055 -0.00009 0.00046 1.88266 A5 1.93828 -0.00004 -0.00051 0.00007 -0.00044 1.93784 A6 1.93828 -0.00004 -0.00051 0.00007 -0.00044 1.93784 A7 1.98743 -0.00003 0.00063 -0.00058 0.00005 1.98748 A8 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A9 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A10 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A11 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A12 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 D1 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D2 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 1.04719 0.00000 0.00001 -0.00001 0.00000 1.04720 D8 3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D9 -1.04720 0.00000 0.00001 -0.00001 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.002873 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-3.958397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.870672 1.449715 -0.000025 2 1 0 -0.870593 -0.306766 -1.014116 3 1 0 -0.870612 -0.306753 1.014087 4 1 0 1.467943 -0.671943 0.000013 5 1 0 1.467912 0.754189 -0.823379 6 1 0 1.467896 0.754204 0.823379 7 7 0 1.102388 0.278807 0.000001 8 5 0 -0.565676 0.278745 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028203 0.000000 4 H 3.157618 2.574988 2.574986 0.000000 5 H 2.575004 2.574998 3.157622 1.646763 0.000000 6 H 2.575000 3.157622 2.574999 1.646763 1.646758 7 N 2.294338 2.294337 2.294336 1.018606 1.018602 8 B 1.210038 1.210040 1.210041 2.244864 2.244874 6 7 8 6 H 0.000000 7 N 1.018602 0.000000 8 B 2.244873 1.668064 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): 73.4686672 17.4993287 17.4993245 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350232482 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\Inorganic Computational\3rdyearlab\Association Energies\DW_NH3BH3_OPT.chk" B after Tr= 0.000147 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246889352 A.U. after 8 cycles NFock= 8 Conv=0.14D-09 -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 0.000040141 -0.000114409 -0.000000035 2 1 0.000039699 0.000057533 0.000099304 3 1 0.000039723 0.000057556 -0.000099374 4 1 -0.000052260 0.000099476 -0.000000015 5 1 -0.000051454 -0.000048540 0.000083633 6 1 -0.000051430 -0.000048561 -0.000083640 7 7 0.000056588 -0.000002976 0.000000031 8 5 -0.000021007 -0.000000078 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114409 RMS 0.000059333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121091 RMS 0.000057184 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.48D-06 DEPred=-3.96D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-03 DXNew= 1.2538D+00 1.7717D-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 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08053 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16047 0.19832 0.23567 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.45677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69483425D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26860 -0.32576 0.05716 Iteration 1 RMS(Cart)= 0.00029417 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 (Linear) (Quad) (Total) R1 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28613 R2 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R3 2.28665 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R4 1.92489 -0.00011 -0.00012 -0.00014 -0.00026 1.92462 R5 1.92488 -0.00011 -0.00013 -0.00012 -0.00025 1.92463 R6 1.92488 -0.00011 -0.00013 -0.00012 -0.00025 1.92463 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A2 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A3 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93774 A4 1.88266 0.00001 -0.00001 0.00011 0.00009 1.88275 A5 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A6 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A7 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A8 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A9 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A10 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A11 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A12 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.611102D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 107.8687 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8687 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0292 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8685 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0301 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0301 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8744 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8743 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.597 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8743 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5968 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5968 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9998 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0001 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9998 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0003 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9998 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.9996 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9999 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.870672 1.449715 -0.000025 2 1 0 -0.870593 -0.306766 -1.014116 3 1 0 -0.870612 -0.306753 1.014087 4 1 0 1.467943 -0.671943 0.000013 5 1 0 1.467912 0.754189 -0.823379 6 1 0 1.467896 0.754204 0.823379 7 7 0 1.102388 0.278807 0.000001 8 5 0 -0.565676 0.278745 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028203 0.000000 4 H 3.157618 2.574988 2.574986 0.000000 5 H 2.575004 2.574998 3.157622 1.646763 0.000000 6 H 2.575000 3.157622 2.574999 1.646763 1.646758 7 N 2.294338 2.294337 2.294336 1.018606 1.018602 8 B 1.210038 1.210040 1.210041 2.244864 2.244874 6 7 8 6 H 0.000000 7 N 1.018602 0.000000 8 B 2.244873 1.668064 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): 73.4686672 17.4993287 17.4993245 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766713 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 8 B 0.417344 0.417343 0.417343 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027546 0.417344 2 H -0.027546 0.417343 3 H -0.027546 0.417343 4 H 0.338484 -0.017535 5 H 0.338484 -0.017535 6 H 0.338484 -0.017535 7 N 6.475918 0.182849 8 B 0.182849 3.582089 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 N -0.591583 8 B 0.035637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315236 8 B -0.315236 Electronic spatial extent (au): = 128.7310 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5651 Y= 0.0002 Z= 0.0001 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9776 YY= -15.5750 ZZ= -15.5751 XY= 1.5515 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3983 YY= -1.1991 ZZ= -1.1992 XY= 1.5515 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7586 YYY= -14.6169 ZZZ= 0.0005 XYY= 2.7610 XXY= -3.3389 XXZ= 0.0001 XZZ= 2.3284 YZZ= -2.7499 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.5913 YYYY= -43.3331 ZZZZ= -34.2962 XXXY= 0.7679 XXXZ= -0.0003 YYYX= 0.6919 YYYZ= 0.0002 ZZZX= -0.0003 ZZZY= 0.0001 XXYY= -20.5805 XXZZ= -19.6499 YYZZ= -11.7548 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 2.0238 N-N= 4.043502324819D+01 E-N=-2.729566232904D+02 KE= 8.236639742602D+01 1|1| IMPERIAL COLLEGE-CHWS-119|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|DAW11|17- Nov-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine scf=conver=9||NH3BH£ Optimisation||0,1|H,-0.8706716292,1.449714608 2,-0.0000249722|H,-0.8705930388,-0.3067659482,-1.0141161052|H,-0.87061 19532,-0.3067533766,1.0140872437|H,1.4679432098,-0.6719432197,0.000013 0502|H,1.467912263,0.7541887608,-0.8233792908|H,1.4678957737,0.7542040 226,0.8233788843|N,1.102387511,0.2788072173,0.0000005386|B,-0.56567625 62,0.2787450956,-0.0000153486||Version=EM64W-G09RevD.01|HF=-83.2246889 |RMSD=1.419e-010|RMSF=5.933e-005|Dipole=2.1894901,0.0000788,0.0000208| Quadrupole=1.7830902,-0.8914934,-0.8915968,1.1535027,-0.0000154,0.0000 113|PG=C01 [X(B1H6N1)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 16:09:37 2013.