Entering Link 1 = C:\G09W\l1.exe PID= 4488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\nh3bh3_2OPTI.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.08847 0.93224 0.26146 H -1.08858 -0.23969 -0.93804 H -1.08848 -0.69254 0.67661 H 1.25496 -1.12733 -0.31604 H 1.25491 0.8374 -0.81825 H 1.25494 0.28997 1.13431 N -0.74386 0. 0.00001 B 0.94154 -0.00001 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0277 estimate D2E/DX2 ! ! R2 R(2,7) 1.0277 estimate D2E/DX2 ! ! R3 R(3,7) 1.0277 estimate D2E/DX2 ! ! R4 R(4,8) 1.212 estimate D2E/DX2 ! ! R5 R(5,8) 1.212 estimate D2E/DX2 ! ! R6 R(6,8) 1.212 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.347 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.3501 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.5925 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.3462 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.5973 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.5934 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.5629 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.5594 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.9872 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.5575 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.9846 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.9848 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9939 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0024 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9941 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0065 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9972 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9937 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9928 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9965 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.007 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 -1.088467 0.932239 0.261455 2 1 0 -1.088577 -0.239694 -0.938044 3 1 0 -1.088481 -0.692538 0.676610 4 1 0 1.254959 -1.127328 -0.316043 5 1 0 1.254908 0.837400 -0.818254 6 1 0 1.254942 0.289971 1.134312 7 7 0 -0.743855 -0.000001 0.000007 8 5 0 0.941540 -0.000008 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676969 0.000000 3 H 1.676978 1.676954 0.000000 4 H 3.172848 2.582042 2.581882 0.000000 5 H 2.581893 2.581938 3.172822 2.027898 0.000000 6 H 2.581851 3.172899 2.581946 2.027872 2.027854 7 N 1.027708 1.027728 1.027699 2.316465 2.316429 8 B 2.249084 2.249160 2.249090 1.212005 1.212009 6 7 8 6 H 0.000000 7 N 2.316446 0.000000 8 B 1.212027 1.685395 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): 72.4175712 17.2281407 17.2280524 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1376094529 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241528057 A.U. after 11 cycles Convg = 0.5048D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41457 -6.67628 -0.94080 -0.54611 -0.54609 Alpha occ. eigenvalues -- -0.49797 -0.34587 -0.26676 -0.26675 Alpha virt. eigenvalues -- 0.02593 0.10394 0.10394 0.18158 0.22016 Alpha virt. eigenvalues -- 0.22017 0.24730 0.45527 0.45527 0.47667 Alpha virt. eigenvalues -- 0.65629 0.65630 0.66521 0.77393 0.79729 Alpha virt. eigenvalues -- 0.79730 0.88830 0.95517 0.95519 0.99808 Alpha virt. eigenvalues -- 1.18455 1.18456 1.43349 1.54805 1.54806 Alpha virt. eigenvalues -- 1.65033 1.76130 1.76131 1.99110 2.08692 Alpha virt. eigenvalues -- 2.15472 2.15474 2.27413 2.27416 2.29053 Alpha virt. eigenvalues -- 2.44025 2.44028 2.45317 2.67339 2.68974 Alpha virt. eigenvalues -- 2.68976 2.89201 2.89202 3.03028 3.15386 Alpha virt. eigenvalues -- 3.21203 3.21205 3.37950 3.37952 3.64044 Alpha virt. eigenvalues -- 4.10502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415183 -0.020342 -0.020339 0.003146 -0.001276 -0.001277 2 H -0.020342 0.415198 -0.020342 -0.001276 -0.001277 0.003146 3 H -0.020339 -0.020342 0.415187 -0.001277 0.003146 -0.001277 4 H 0.003146 -0.001276 -0.001277 0.764816 -0.020290 -0.020292 5 H -0.001276 -0.001277 0.003146 -0.020290 0.764836 -0.020296 6 H -0.001277 0.003146 -0.001277 -0.020292 -0.020296 0.764839 7 N 0.336988 0.336982 0.336987 -0.026730 -0.026733 -0.026731 8 B -0.017476 -0.017474 -0.017476 0.417163 0.417159 0.417158 7 8 1 H 0.336988 -0.017476 2 H 0.336982 -0.017474 3 H 0.336987 -0.017476 4 H -0.026730 0.417163 5 H -0.026733 0.417159 6 H -0.026731 0.417158 7 N 6.490213 0.180333 8 B 0.180333 3.589668 Mulliken atomic charges: 1 1 H 0.305392 2 H 0.305385 3 H 0.305389 4 H -0.115260 5 H -0.115269 6 H -0.115271 7 N -0.601310 8 B 0.030944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314856 8 B -0.314856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.1575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5118 Y= -0.0001 Z= 0.0000 Tot= 5.5118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3225 YY= -15.5139 ZZ= -15.5142 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5390 YY= 0.2696 ZZ= 0.2694 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1152 YYY= 1.1393 ZZZ= -1.2214 XYY= -8.1962 XXY= -0.0002 XXZ= -0.0003 XZZ= -8.1963 YZZ= -1.1394 YYZ= 1.2217 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9088 YYYY= -34.3549 ZZZZ= -34.3550 XXXY= 0.0002 XXXZ= 0.0005 YYYX= -0.5929 YYYZ= 0.0000 ZZZX= 0.6359 ZZZY= 0.0000 XXYY= -23.7809 XXZZ= -23.7808 YYZZ= -11.4517 XXYZ= 0.0000 YYXZ= -0.6357 ZZXY= 0.5927 N-N= 4.013760945289D+01 E-N=-2.723318377177D+02 KE= 8.229894824444D+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 0.000315074 -0.008849226 -0.002484661 2 1 0.000325242 0.002282436 0.008914284 3 1 0.000320036 0.006572871 -0.006415648 4 1 -0.001353187 0.000691714 0.000196092 5 1 -0.001355664 -0.000518412 0.000502053 6 1 -0.001357949 -0.000183139 -0.000700936 7 7 0.002977228 -0.000004373 -0.000014214 8 5 0.000129220 0.000008131 0.000003029 ------------------------------------------------------------------- Cartesian Forces: Max 0.008914284 RMS 0.003352756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008778068 RMS 0.003299773 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 0.05692 0.05693 0.06534 0.06534 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18725 0.23808 0.23809 0.23809 Eigenvalues --- 0.43128 0.43131 0.43132 RFO step: Lambda=-9.74179362D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01233210 RMS(Int)= 0.00018856 Iteration 2 RMS(Cart)= 0.00020973 RMS(Int)= 0.00007244 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94209 -0.00876 0.00000 -0.02028 -0.02028 1.92181 R2 1.94213 -0.00878 0.00000 -0.02031 -0.02031 1.92182 R3 1.94207 -0.00876 0.00000 -0.02026 -0.02026 1.92181 R4 2.29036 -0.00104 0.00000 -0.00437 -0.00437 2.28599 R5 2.29036 -0.00105 0.00000 -0.00438 -0.00438 2.28598 R6 2.29040 -0.00105 0.00000 -0.00440 -0.00440 2.28600 R7 3.18493 -0.00394 0.00000 -0.02092 -0.02092 3.16402 A1 1.90846 -0.00270 0.00000 -0.01681 -0.01695 1.89152 A2 1.90852 -0.00270 0.00000 -0.01679 -0.01693 1.89159 A3 1.91275 0.00269 0.00000 0.01673 0.01658 1.92933 A4 1.90845 -0.00270 0.00000 -0.01674 -0.01688 1.89158 A5 1.91283 0.00269 0.00000 0.01670 0.01655 1.92939 A6 1.91277 0.00268 0.00000 0.01668 0.01654 1.92930 A7 1.98205 0.00126 0.00000 0.00782 0.00775 1.98980 A8 1.98199 0.00126 0.00000 0.00780 0.00773 1.98971 A9 1.83237 -0.00154 0.00000 -0.00957 -0.00963 1.82274 A10 1.98195 0.00126 0.00000 0.00787 0.00779 1.98975 A11 1.83233 -0.00154 0.00000 -0.00957 -0.00963 1.82270 A12 1.83233 -0.00154 0.00000 -0.00959 -0.00965 1.82268 D1 3.14149 0.00000 0.00000 0.00005 0.00005 3.14153 D2 -1.04724 0.00000 0.00000 0.00004 0.00004 -1.04720 D3 1.04709 0.00000 0.00000 0.00008 0.00008 1.04718 D4 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04729 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14148 0.00000 0.00000 0.00005 0.00005 3.14154 D7 1.04707 0.00000 0.00000 0.00005 0.00005 1.04713 D8 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D9 -1.04732 0.00000 0.00000 0.00009 0.00009 -1.04723 Item Value Threshold Converged? Maximum Force 0.008778 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.029113 0.001800 NO RMS Displacement 0.012425 0.001200 NO Predicted change in Energy=-4.889625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.086143 0.916945 0.257129 2 1 0 -1.086215 -0.235765 -0.922638 3 1 0 -1.086111 -0.681154 0.665546 4 1 0 1.246597 -1.128015 -0.316253 5 1 0 1.246540 0.837925 -0.818755 6 1 0 1.246551 0.290105 1.135014 7 7 0 -0.729287 0.000001 0.000005 8 5 0 0.945038 -0.000001 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.649421 0.000000 3 H 1.649462 1.649454 0.000000 4 H 3.154727 2.570180 2.570047 0.000000 5 H 2.570054 2.570087 3.154681 2.029144 0.000000 6 H 2.570033 3.154721 2.570030 2.029098 2.029118 7 N 1.016979 1.016982 1.016976 2.297076 2.297037 8 B 2.243348 2.243389 2.243326 1.209693 1.209690 6 7 8 6 H 0.000000 7 N 2.297029 0.000000 8 B 1.209700 1.674325 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): 73.3335901 17.4412463 17.4411326 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4103793636 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246603669 A.U. after 9 cycles Convg = 0.5533D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001058751 0.000491933 0.000136411 2 1 -0.001056151 -0.000126512 -0.000495329 3 1 -0.001055942 -0.000364003 0.000357265 4 1 0.000150576 0.000058575 0.000018297 5 1 0.000148033 -0.000045863 0.000042282 6 1 0.000150287 -0.000017105 -0.000059092 7 7 0.004006366 -0.000000832 -0.000000388 8 5 -0.001284417 0.000003807 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.004006366 RMS 0.000955529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000849709 RMS 0.000485908 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.08D-04 DEPred=-4.89D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8661D-01 Trust test= 1.04D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05517 0.06631 0.06631 Eigenvalues --- 0.13530 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16381 0.18429 0.23808 0.23809 0.23815 Eigenvalues --- 0.43129 0.43131 0.49123 RFO step: Lambda=-3.30683903D-05 EMin= 2.29999979D-03 Quartic linear search produced a step of 0.03319. Iteration 1 RMS(Cart)= 0.00219137 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92181 0.00085 -0.00067 0.00204 0.00136 1.92317 R2 1.92182 0.00085 -0.00067 0.00203 0.00136 1.92318 R3 1.92181 0.00085 -0.00067 0.00203 0.00136 1.92317 R4 2.28599 -0.00002 -0.00014 -0.00009 -0.00024 2.28575 R5 2.28598 -0.00002 -0.00015 -0.00010 -0.00024 2.28574 R6 2.28600 -0.00002 -0.00015 -0.00009 -0.00024 2.28576 R7 3.16402 -0.00084 -0.00069 -0.00459 -0.00529 3.15873 A1 1.89152 -0.00078 -0.00056 -0.00501 -0.00559 1.88592 A2 1.89159 -0.00078 -0.00056 -0.00501 -0.00559 1.88601 A3 1.92933 0.00075 0.00055 0.00483 0.00536 1.93470 A4 1.89158 -0.00078 -0.00056 -0.00500 -0.00558 1.88600 A5 1.92939 0.00075 0.00055 0.00481 0.00534 1.93473 A6 1.92930 0.00075 0.00055 0.00481 0.00534 1.93465 A7 1.98980 -0.00018 0.00026 -0.00116 -0.00091 1.98889 A8 1.98971 -0.00018 0.00026 -0.00118 -0.00093 1.98879 A9 1.82274 0.00023 -0.00032 0.00146 0.00114 1.82388 A10 1.98975 -0.00018 0.00026 -0.00114 -0.00088 1.98886 A11 1.82270 0.00022 -0.00032 0.00145 0.00113 1.82383 A12 1.82268 0.00023 -0.00032 0.00148 0.00116 1.82384 D1 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D2 -1.04720 0.00000 0.00000 0.00005 0.00005 -1.04715 D3 1.04718 0.00000 0.00000 0.00007 0.00008 1.04725 D4 -1.04729 0.00000 0.00000 0.00006 0.00006 -1.04724 D5 1.04716 0.00000 0.00000 0.00005 0.00005 1.04721 D6 3.14154 0.00000 0.00000 0.00007 0.00007 -3.14158 D7 1.04713 0.00000 0.00000 0.00006 0.00006 1.04718 D8 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14156 D9 -1.04723 0.00000 0.00000 0.00007 0.00007 -1.04716 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.005507 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-1.717685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088589 0.915752 0.256753 2 1 0 -1.088637 -0.235483 -0.921423 3 1 0 -1.088537 -0.680234 0.664697 4 1 0 1.248018 -1.127556 -0.316147 5 1 0 1.247946 0.837605 -0.818414 6 1 0 1.247987 0.289948 1.134572 7 7 0 -0.726373 0.000005 0.000005 8 5 0 0.945155 0.000003 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647252 0.000000 3 H 1.647297 1.647295 0.000000 4 H 3.156431 2.573346 2.573256 0.000000 5 H 2.573226 2.573276 3.156361 2.028332 0.000000 6 H 2.573283 3.156423 2.573204 2.028276 2.028321 7 N 1.017700 1.017702 1.017695 2.295554 2.295500 8 B 2.245137 2.245162 2.245099 1.209568 1.209560 6 7 8 6 H 0.000000 7 N 2.295519 0.000000 8 B 1.209573 1.671528 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): 73.4455542 17.4637155 17.4635742 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4220260018 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651068. SCF Done: E(RB3LYP) = -83.2246844902 A.U. after 7 cycles Convg = 0.1353D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000430113 0.000345481 0.000095746 2 1 -0.000428364 -0.000089912 -0.000348198 3 1 -0.000429680 -0.000256301 0.000250762 4 1 0.000101517 -0.000027601 -0.000006266 5 1 0.000101505 0.000019398 -0.000020293 6 1 0.000101005 0.000006797 0.000027570 7 7 0.001840196 0.000000480 0.000000517 8 5 -0.000856066 0.000001658 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840196 RMS 0.000460612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552039 RMS 0.000231668 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.41D-05 DEPred=-1.72D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4450D-02 Trust test= 1.40D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05460 0.06619 0.06620 Eigenvalues --- 0.08805 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16261 0.18598 0.23808 0.23809 0.23935 Eigenvalues --- 0.43129 0.43131 0.45921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.87978966D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69275 -0.69275 Iteration 1 RMS(Cart)= 0.00121955 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92317 0.00049 0.00094 0.00053 0.00147 1.92465 R2 1.92318 0.00049 0.00094 0.00053 0.00147 1.92465 R3 1.92317 0.00049 0.00094 0.00053 0.00147 1.92464 R4 2.28575 0.00005 -0.00016 0.00042 0.00025 2.28600 R5 2.28574 0.00005 -0.00017 0.00042 0.00025 2.28599 R6 2.28576 0.00005 -0.00017 0.00042 0.00025 2.28601 R7 3.15873 -0.00055 -0.00366 -0.00206 -0.00572 3.15301 A1 1.88592 -0.00026 -0.00388 0.00042 -0.00347 1.88245 A2 1.88601 -0.00026 -0.00387 0.00042 -0.00347 1.88254 A3 1.93470 0.00025 0.00372 -0.00039 0.00331 1.93800 A4 1.88600 -0.00026 -0.00386 0.00041 -0.00347 1.88253 A5 1.93473 0.00025 0.00370 -0.00041 0.00328 1.93801 A6 1.93465 0.00025 0.00370 -0.00039 0.00329 1.93794 A7 1.98889 -0.00010 -0.00063 -0.00030 -0.00093 1.98796 A8 1.98879 -0.00010 -0.00064 -0.00030 -0.00094 1.98785 A9 1.82388 0.00013 0.00079 0.00037 0.00115 1.82504 A10 1.98886 -0.00010 -0.00061 -0.00030 -0.00091 1.98795 A11 1.82383 0.00013 0.00078 0.00039 0.00116 1.82499 A12 1.82384 0.00013 0.00080 0.00037 0.00117 1.82501 D1 3.14159 0.00000 0.00004 0.00000 0.00004 -3.14155 D2 -1.04715 0.00000 0.00004 0.00000 0.00004 -1.04711 D3 1.04725 0.00000 0.00005 0.00000 0.00006 1.04731 D4 -1.04724 0.00000 0.00004 0.00000 0.00004 -1.04720 D5 1.04721 0.00000 0.00003 0.00000 0.00004 1.04724 D6 -3.14158 0.00000 0.00005 0.00001 0.00006 -3.14152 D7 1.04718 0.00000 0.00004 -0.00001 0.00003 1.04721 D8 -3.14156 0.00000 0.00003 -0.00001 0.00003 -3.14153 D9 -1.04716 0.00000 0.00005 0.00000 0.00005 -1.04711 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.004290 0.001800 NO RMS Displacement 0.001219 0.001200 NO Predicted change in Energy=-5.642744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089743 0.915304 0.256603 2 1 0 -1.089763 -0.235390 -0.920960 3 1 0 -1.089677 -0.679880 0.664384 4 1 0 1.248646 -1.127333 -0.316102 5 1 0 1.248582 0.837456 -0.818251 6 1 0 1.248631 0.289866 1.134361 7 7 0 -0.724103 0.000009 0.000008 8 5 0 0.944396 0.000009 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646435 0.000000 3 H 1.646481 1.646477 0.000000 4 H 3.157281 2.574796 2.574747 0.000000 5 H 2.574711 2.574763 3.157209 2.027942 0.000000 6 H 2.574806 3.157265 2.574678 2.027880 2.027942 7 N 1.018478 1.018480 1.018474 2.294028 2.293982 8 B 2.245293 2.245296 2.245246 1.209702 1.209693 6 7 8 6 H 0.000000 7 N 2.294003 0.000000 8 B 1.209704 1.668499 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): 73.4914845 17.4956194 17.4954586 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4358343782 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2651068. SCF Done: E(RB3LYP) = -83.2246903500 A.U. after 7 cycles Convg = 0.2884D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000033866 0.000007847 0.000001073 2 1 0.000034853 -0.000002913 -0.000008437 3 1 0.000033773 -0.000005469 0.000005522 4 1 0.000042590 -0.000013757 -0.000002643 5 1 0.000042902 0.000009466 -0.000009782 6 1 0.000042045 0.000004502 0.000013870 7 7 0.000034854 0.000000455 0.000000008 8 5 -0.000264883 -0.000000130 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264883 RMS 0.000058130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000137346 RMS 0.000038084 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.86D-06 DEPred=-5.64D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.07D-02 DXNew= 5.0454D-01 3.2128D-02 Trust test= 1.04D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05425 0.06608 0.06608 Eigenvalues --- 0.08453 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16245 0.18670 0.23808 0.23809 0.23848 Eigenvalues --- 0.43129 0.43131 0.44736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.81784677D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30967 -0.51970 0.21003 Iteration 1 RMS(Cart)= 0.00022479 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92465 0.00000 0.00017 -0.00016 0.00001 1.92465 R2 1.92465 0.00000 0.00017 -0.00016 0.00001 1.92466 R3 1.92464 0.00000 0.00017 -0.00016 0.00001 1.92464 R4 2.28600 0.00002 0.00013 0.00000 0.00013 2.28613 R5 2.28599 0.00002 0.00013 0.00000 0.00013 2.28611 R6 2.28601 0.00002 0.00013 0.00000 0.00013 2.28614 R7 3.15301 -0.00014 -0.00066 -0.00043 -0.00109 3.15191 A1 1.88245 0.00003 0.00010 0.00003 0.00014 1.88260 A2 1.88254 0.00003 0.00010 0.00003 0.00014 1.88268 A3 1.93800 -0.00003 -0.00010 -0.00003 -0.00013 1.93788 A4 1.88253 0.00003 0.00010 0.00004 0.00014 1.88267 A5 1.93801 -0.00003 -0.00011 -0.00004 -0.00014 1.93787 A6 1.93794 -0.00003 -0.00010 -0.00003 -0.00013 1.93781 A7 1.98796 -0.00004 -0.00010 -0.00026 -0.00036 1.98760 A8 1.98785 -0.00004 -0.00010 -0.00026 -0.00036 1.98749 A9 1.82504 0.00005 0.00012 0.00033 0.00045 1.82549 A10 1.98795 -0.00004 -0.00010 -0.00026 -0.00036 1.98759 A11 1.82499 0.00005 0.00012 0.00033 0.00045 1.82544 A12 1.82501 0.00005 0.00012 0.00033 0.00045 1.82546 D1 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D2 -1.04711 0.00000 0.00000 0.00000 0.00000 -1.04711 D3 1.04731 0.00000 0.00000 0.00000 0.00000 1.04731 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04724 0.00000 0.00000 0.00000 0.00000 1.04724 D6 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D7 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D8 -3.14153 0.00000 0.00000 0.00000 -0.00001 -3.14154 D9 -1.04711 0.00000 0.00000 -0.00001 -0.00001 -1.04712 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.139077D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2097 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2097 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6685 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8567 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8615 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0394 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.861 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0396 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0358 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.9015 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8953 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.567 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 113.9013 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5643 -DE/DX = 0.0001 ! ! A12 A(6,8,7) 104.5652 -DE/DX = 0.0001 ! ! D1 D(1,7,8,4) -179.9977 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9951 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0064 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9999 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0027 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9958 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.001 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9965 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089743 0.915304 0.256603 2 1 0 -1.089763 -0.235390 -0.920960 3 1 0 -1.089677 -0.679880 0.664384 4 1 0 1.248646 -1.127333 -0.316102 5 1 0 1.248582 0.837456 -0.818251 6 1 0 1.248631 0.289866 1.134361 7 7 0 -0.724103 0.000009 0.000008 8 5 0 0.944396 0.000009 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646435 0.000000 3 H 1.646481 1.646477 0.000000 4 H 3.157281 2.574796 2.574747 0.000000 5 H 2.574711 2.574763 3.157209 2.027942 0.000000 6 H 2.574806 3.157265 2.574678 2.027880 2.027942 7 N 1.018478 1.018480 1.018474 2.294028 2.293982 8 B 2.245293 2.245296 2.245246 1.209702 1.209693 6 7 8 6 H 0.000000 7 N 2.294003 0.000000 8 B 1.209704 1.668499 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): 73.4914845 17.4956194 17.4954586 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94737 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50375 -0.34678 -0.26708 -0.26707 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18555 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65287 0.65288 0.66871 0.78883 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88740 0.95672 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44151 1.54896 1.54897 Alpha virt. eigenvalues -- 1.66072 1.76081 1.76084 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18127 2.27045 2.27048 2.29433 Alpha virt. eigenvalues -- 2.44335 2.44337 2.44768 2.69184 2.69188 Alpha virt. eigenvalues -- 2.72496 2.90670 2.90673 3.04091 3.16375 Alpha virt. eigenvalues -- 3.21925 3.21926 3.40208 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419003 -0.021369 -0.021364 0.003400 -0.001437 -0.001437 2 H -0.021369 0.419006 -0.021364 -0.001438 -0.001436 0.003400 3 H -0.021364 -0.021364 0.418997 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001438 -0.001437 0.766657 -0.020042 -0.020047 5 H -0.001437 -0.001436 0.003400 -0.020042 0.766668 -0.020042 6 H -0.001437 0.003400 -0.001437 -0.020047 -0.020042 0.766665 7 N 0.338502 0.338501 0.338502 -0.027556 -0.027562 -0.027558 8 B -0.017511 -0.017512 -0.017514 0.417390 0.417387 0.417389 7 8 1 H 0.338502 -0.017511 2 H 0.338501 -0.017512 3 H 0.338502 -0.017514 4 H -0.027556 0.417390 5 H -0.027562 0.417387 6 H -0.027558 0.417389 7 N 6.476182 0.182691 8 B 0.182691 3.581824 Mulliken atomic charges: 1 1 H 0.302213 2 H 0.302212 3 H 0.302216 4 H -0.116928 5 H -0.116935 6 H -0.116932 7 N -0.591702 8 B 0.035857 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314939 8 B -0.314939 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 118.0129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5628 Y= 0.0000 Z= 0.0001 Tot= 5.5628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1844 YY= -15.5739 ZZ= -15.5739 XY= -0.0002 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4070 YY= 0.2035 ZZ= 0.2035 XY= -0.0002 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.7372 YYY= 1.0845 ZZZ= -1.1627 XYY= -8.2179 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.2179 YZZ= -1.0850 YYZ= 1.1630 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.2496 YYYY= -34.2845 ZZZZ= -34.2847 XXXY= -0.0001 XXXZ= 0.0005 YYYX= -0.5268 YYYZ= 0.0002 ZZZX= 0.5648 ZZZY= 0.0001 XXYY= -23.6390 XXZZ= -23.6391 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.5645 ZZXY= 0.5269 N-N= 4.043583437822D+01 E-N=-2.729597601182D+02 KE= 8.236779498552D+01 1|1|UNPC-CHWS-LAP77|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MC1210|24-Jan-2013|0 ||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||Title Card Required ||0,1|H,-1.089743225,0.9153038335,0.2566027409|H,-1.089763082,-0.23538 9819,-0.9209598827|H,-1.0896766735,-0.6798803959,0.6643837818|H,1.2486 461151,-1.127332768,-0.316102493|H,1.2485822184,0.8374564734,-0.818250 8289|H,1.2486306351,0.2898661323,1.1343606554|N,-0.724103235,0.0000089 142,0.0000081339|B,0.9443962469,0.0000086295,-0.0000151074||Version=EM 64W-G09RevC.01|HF=-83.2246903|RMSD=2.884e-009|RMSF=5.813e-005|Dipole=- 2.1885618,-0.0000065,0.0000202|Quadrupole=-0.3026093,0.1513238,0.15128 55,-0.0001178,0.0000727,-0.000112|PG=C01 [X(B1H6N1)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 02:27:02 2013.