Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5408. 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 22-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_nh3bh3_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- BH3NH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -6.09171 2.20592 0. H -6.09193 0.63865 -0.90492 H -6.09199 0.6386 0.90486 N -5.69659 1.16099 0. H -3.86993 1.66537 0.87366 H -3.86993 0.15218 -0.00002 H -3.86993 1.66541 -0.87364 B -4.22659 1.16099 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1171 estimate D2E/DX2 ! ! R2 R(2,4) 1.1171 estimate D2E/DX2 ! ! R3 R(3,4) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.47 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! A1 A(1,4,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,4,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,4,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,4,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,4,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,4,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,4,8,5) 60.0013 estimate D2E/DX2 ! ! D2 D(1,4,8,6) -179.9987 estimate D2E/DX2 ! ! D3 D(1,4,8,7) -59.9987 estimate D2E/DX2 ! ! D4 D(2,4,8,5) 179.9958 estimate D2E/DX2 ! ! D5 D(2,4,8,6) -60.0042 estimate D2E/DX2 ! ! D6 D(2,4,8,7) 59.9958 estimate D2E/DX2 ! ! D7 D(3,4,8,5) -59.997 estimate D2E/DX2 ! ! D8 D(3,4,8,6) 60.003 estimate D2E/DX2 ! ! D9 D(3,4,8,7) -179.997 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 -6.091708 2.205922 0.000000 2 1 0 -6.091930 0.638649 -0.904922 3 1 0 -6.091989 0.638604 0.904863 4 7 0 -5.696594 1.160991 0.000000 5 1 0 -3.869928 1.665374 0.873663 6 1 0 -3.869928 0.152185 -0.000023 7 1 0 -3.869928 1.665413 -0.873640 8 5 0 -4.226594 1.160991 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 N 1.117137 1.117146 1.117140 0.000000 5 H 2.447813 3.025694 2.448017 2.086720 0.000000 6 H 3.025581 2.448016 2.448056 2.086720 1.747303 7 H 2.447796 2.447963 3.025718 2.086720 1.747303 8 B 2.137880 2.138037 2.138075 1.470000 1.070000 6 7 8 6 H 0.000000 7 H 1.747303 0.000000 8 B 1.070000 1.070000 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.042006 -0.188301 1.027818 2 1 0 1.042237 -0.795971 -0.676871 3 1 0 1.042294 0.984193 -0.350775 4 7 0 0.646897 0.000005 -0.000007 5 1 0 -1.179772 0.768470 0.653551 6 1 0 -1.179764 0.181779 -0.992310 7 1 0 -1.179771 -0.950233 0.338710 8 5 0 -0.823103 0.000005 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 79.2396203 21.0626135 21.0625659 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.6108855705 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 4.61D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1622934006 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43373 -6.60676 -0.92368 -0.52570 -0.52569 Alpha occ. eigenvalues -- -0.52442 -0.36538 -0.25949 -0.25949 Alpha virt. eigenvalues -- 0.00206 0.06927 0.06927 0.23843 0.25834 Alpha virt. eigenvalues -- 0.25834 0.31457 0.44448 0.44448 0.50830 Alpha virt. eigenvalues -- 0.67285 0.69325 0.69327 0.74318 0.75945 Alpha virt. eigenvalues -- 0.75945 0.86422 0.99861 0.99862 1.19224 Alpha virt. eigenvalues -- 1.20616 1.20619 1.44528 1.61123 1.61130 Alpha virt. eigenvalues -- 1.85216 1.95884 1.97084 1.97085 2.04096 Alpha virt. eigenvalues -- 2.04100 2.13950 2.27724 2.27725 2.36270 Alpha virt. eigenvalues -- 2.48715 2.48721 2.58672 2.71118 2.76615 Alpha virt. eigenvalues -- 2.76616 2.94477 2.95316 2.95321 3.28935 Alpha virt. eigenvalues -- 3.28939 3.36061 3.59608 3.59609 3.66782 Alpha virt. eigenvalues -- 4.08986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.462574 -0.022022 -0.022022 0.323227 -0.003718 0.006520 2 H -0.022022 0.462575 -0.022024 0.323220 0.006520 -0.003716 3 H -0.022022 -0.022024 0.462571 0.323219 -0.003717 -0.003716 4 N 0.323227 0.323220 0.323219 6.374449 -0.032429 -0.032433 5 H -0.003718 0.006520 -0.003717 -0.032429 0.745631 -0.014960 6 H 0.006520 -0.003716 -0.003716 -0.032433 -0.014960 0.745624 7 H -0.003718 -0.003717 0.006519 -0.032429 -0.014967 -0.014961 8 B -0.037150 -0.037137 -0.037134 0.267118 0.422921 0.422923 7 8 1 H -0.003718 -0.037150 2 H -0.003717 -0.037137 3 H 0.006519 -0.037134 4 N -0.032429 0.267118 5 H -0.014967 0.422921 6 H -0.014961 0.422923 7 H 0.745633 0.422921 8 B 0.422921 3.634669 Mulliken charges: 1 1 H 0.296309 2 H 0.296303 3 H 0.296304 4 N -0.513942 5 H -0.105281 6 H -0.105281 7 H -0.105282 8 B -0.059130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.374974 8 B -0.374974 Electronic spatial extent (au): = 105.4963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4851 Y= -0.0001 Z= 0.0003 Tot= 5.4851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0573 YY= -14.6973 ZZ= -14.6974 XY= 0.0001 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9066 YY= 0.4534 ZZ= 0.4533 XY= 0.0001 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3718 YYY= 0.9777 ZZZ= 1.6193 XYY= 7.0681 XXY= 0.0002 XXZ= -0.0005 XZZ= 7.0676 YZZ= -0.9781 YYZ= -1.6183 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.3145 YYYY= -29.9038 ZZZZ= -29.9035 XXXY= 0.0006 XXXZ= -0.0016 YYYX= 0.6063 YYYZ= 0.0002 ZZZX= 1.0029 ZZZY= -0.0002 XXYY= -19.6050 XXZZ= -19.6063 YYZZ= -9.9680 XXYZ= 0.0001 YYXZ= -1.0033 ZZXY= -0.6061 N-N= 4.261088557045D+01 E-N=-2.776073550516D+02 KE= 8.264586268327D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014115507 -0.057964556 0.000000920 2 1 0.014139440 0.028975102 0.050200370 3 1 0.014144065 0.028977243 -0.050194630 4 7 -0.115422502 0.000025672 -0.000009810 5 1 0.025337383 0.042424251 0.073484388 6 1 0.025340879 -0.084850603 -0.000001800 7 1 0.025336544 0.042427547 -0.073482544 8 5 -0.002991316 -0.000014656 0.000003106 ------------------------------------------------------------------- Cartesian Forces: Max 0.115422502 RMS 0.044503977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088444842 RMS 0.037690619 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 --- 0.01295 0.06193 0.06195 0.06410 0.06410 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31855 0.31856 0.31856 0.35740 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-9.02142541D-02 EMin= 1.29511507D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.06342107 RMS(Int)= 0.00065806 Iteration 2 RMS(Cart)= 0.00089822 RMS(Int)= 0.00008950 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00008950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05921 0.00000 -0.09561 -0.09561 2.01548 R2 2.11110 -0.05922 0.00000 -0.09562 -0.09562 2.01548 R3 2.11109 -0.05921 0.00000 -0.09561 -0.09561 2.01548 R4 2.77790 0.07302 0.00000 0.10768 0.10768 2.88558 R5 2.02201 0.08844 0.00000 0.12622 0.12622 2.14822 R6 2.02201 0.08844 0.00000 0.12622 0.12622 2.14822 R7 2.02201 0.08844 0.00000 0.12622 0.12622 2.14822 A1 1.88829 -0.00769 0.00000 -0.02028 -0.02045 1.86784 A2 1.88831 -0.00769 0.00000 -0.02028 -0.02045 1.86786 A3 1.93230 0.00737 0.00000 0.01945 0.01926 1.95157 A4 1.88832 -0.00768 0.00000 -0.02028 -0.02045 1.86788 A5 1.93251 0.00735 0.00000 0.01939 0.01921 1.95172 A6 1.93257 0.00735 0.00000 0.01938 0.01919 1.95176 A7 1.91063 -0.00444 0.00000 -0.01172 -0.01180 1.89883 A8 1.91063 -0.00444 0.00000 -0.01171 -0.01178 1.89885 A9 1.91063 -0.00445 0.00000 -0.01173 -0.01180 1.89883 A10 1.91063 0.00444 0.00000 0.01172 0.01164 1.92228 A11 1.91063 0.00444 0.00000 0.01172 0.01165 1.92228 A12 1.91063 0.00444 0.00000 0.01172 0.01164 1.92228 D1 1.04722 0.00000 0.00000 -0.00001 -0.00001 1.04721 D2 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D3 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04718 D4 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D5 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04726 D6 1.04712 0.00000 0.00000 0.00001 0.00001 1.04714 D7 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D8 1.04725 0.00000 0.00000 -0.00001 -0.00001 1.04724 D9 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 Item Value Threshold Converged? Maximum Force 0.088445 0.000450 NO RMS Force 0.037691 0.000300 NO Maximum Displacement 0.127316 0.001800 NO RMS Displacement 0.063031 0.001200 NO Predicted change in Energy=-4.395371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.124586 2.151167 -0.000002 2 1 0 -6.124756 0.666032 -0.857498 3 1 0 -6.124803 0.665989 0.857440 4 7 0 -5.728235 1.161005 -0.000004 5 1 0 -3.834990 1.699048 0.932006 6 1 0 -3.834989 0.084812 -0.000023 7 1 0 -3.834989 1.699090 -0.931979 8 5 0 -4.201253 1.160984 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.714913 0.000000 3 H 1.714923 1.714938 0.000000 4 N 1.066544 1.066548 1.066545 0.000000 5 H 2.513027 3.084230 2.513169 2.177730 0.000000 6 H 3.084166 2.513188 2.513217 2.177744 1.863983 7 H 2.513009 2.513124 3.084245 2.177727 1.863985 8 B 2.163255 2.163364 2.163392 1.526981 1.136791 6 7 8 6 H 0.000000 7 H 1.863984 0.000000 8 B 1.136792 1.136791 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.069988 -0.187722 0.972189 2 1 0 1.070140 -0.748088 -0.648587 3 1 0 1.070180 0.935753 -0.323483 4 7 0 0.673622 0.000005 -0.000009 5 1 0 -1.219619 0.813086 0.705006 6 1 0 -1.219638 0.204016 -1.056661 7 1 0 -1.219612 -1.017098 0.351641 8 5 0 -0.853359 0.000003 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 78.1642299 19.7736526 19.7736105 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8587429139 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 6.16D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004776 -0.000007 -0.000003 Ang= -0.55 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2065151918 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010224863 -0.031532508 0.000000841 2 1 0.010237108 0.015760987 0.027308872 3 1 0.010239149 0.015762356 -0.027305234 4 7 -0.071613874 0.000016964 -0.000006425 5 1 0.008519267 0.019515630 0.033803400 6 1 0.008519995 -0.039031896 -0.000000720 7 1 0.008519249 0.019517229 -0.033803016 8 5 0.015354244 -0.000008762 0.000002282 ------------------------------------------------------------------- Cartesian Forces: Max 0.071613874 RMS 0.023672529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040912755 RMS 0.018760882 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= -4.42D-02 DEPred=-4.40D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.06004 0.06005 0.06527 0.06527 Eigenvalues --- 0.15724 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16204 0.29260 0.31855 0.31856 0.34902 Eigenvalues --- 0.37230 0.37230 0.40148 RFO step: Lambda=-3.22001313D-03 EMin= 1.29511507D-02 Quartic linear search produced a step of 1.12868. Iteration 1 RMS(Cart)= 0.07000932 RMS(Int)= 0.00219760 Iteration 2 RMS(Cart)= 0.00272214 RMS(Int)= 0.00078623 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00078620 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01548 -0.03307 -0.10791 -0.02988 -0.13779 1.87769 R2 2.01548 -0.03308 -0.10792 -0.02988 -0.13780 1.87769 R3 2.01548 -0.03307 -0.10791 -0.02987 -0.13779 1.87769 R4 2.88558 0.04091 0.12153 0.03234 0.15388 3.03946 R5 2.14822 0.03970 0.14246 -0.01873 0.12372 2.27195 R6 2.14822 0.03970 0.14246 -0.01874 0.12372 2.27195 R7 2.14822 0.03970 0.14246 -0.01873 0.12373 2.27195 A1 1.86784 -0.00223 -0.02308 0.01790 -0.00538 1.86246 A2 1.86786 -0.00223 -0.02308 0.01789 -0.00540 1.86246 A3 1.95157 0.00207 0.02174 -0.01648 0.00504 1.95661 A4 1.86788 -0.00223 -0.02308 0.01786 -0.00541 1.86247 A5 1.95172 0.00206 0.02168 -0.01653 0.00493 1.95665 A6 1.95176 0.00205 0.02166 -0.01654 0.00491 1.95667 A7 1.89883 -0.00497 -0.01332 -0.03775 -0.05261 1.84623 A8 1.89885 -0.00497 -0.01330 -0.03776 -0.05260 1.84625 A9 1.89883 -0.00497 -0.01332 -0.03775 -0.05261 1.84622 A10 1.92228 0.00484 0.01314 0.03680 0.04812 1.97040 A11 1.92228 0.00484 0.01315 0.03679 0.04812 1.97040 A12 1.92228 0.00484 0.01314 0.03679 0.04812 1.97040 D1 1.04721 0.00000 -0.00001 -0.00001 -0.00002 1.04720 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14159 D3 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D4 3.14153 0.00000 0.00001 0.00003 0.00004 3.14157 D5 -1.04726 0.00000 0.00001 0.00003 0.00004 -1.04721 D6 1.04714 0.00000 0.00002 0.00003 0.00004 1.04718 D7 -1.04716 0.00000 -0.00001 -0.00002 -0.00004 -1.04719 D8 1.04724 0.00000 -0.00001 -0.00002 -0.00003 1.04721 D9 -3.14155 0.00000 -0.00001 -0.00003 -0.00003 -3.14158 Item Value Threshold Converged? Maximum Force 0.040913 0.000450 NO RMS Force 0.018761 0.000300 NO Maximum Displacement 0.152660 0.001800 NO RMS Displacement 0.069686 0.001200 NO Predicted change in Energy=-1.556706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.136550 2.081640 0.000001 2 1 0 -6.136629 0.700794 -0.797274 3 1 0 -6.136657 0.700754 0.797216 4 7 0 -5.762665 1.161036 -0.000012 5 1 0 -3.827276 1.739426 1.001961 6 1 0 -3.827301 0.004028 -0.000022 7 1 0 -3.827268 1.739470 -1.001931 8 5 0 -4.154255 1.160979 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.594486 0.000000 3 H 1.594490 1.594490 0.000000 4 N 0.993631 0.993628 0.993631 0.000000 5 H 2.540429 3.106302 2.540473 2.254821 0.000000 6 H 3.106301 2.540490 2.540501 2.254839 2.003890 7 H 2.540420 2.540449 3.106306 2.254815 2.003891 8 B 2.185660 2.185687 2.185698 1.608410 1.202263 6 7 8 6 H 0.000000 7 H 2.003891 0.000000 8 B 1.202262 1.202265 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.080938 -0.447103 0.804723 2 1 0 1.080974 -0.473365 -0.789547 3 1 0 1.080988 0.920448 -0.015155 4 7 0 0.707020 0.000003 -0.000003 5 1 0 -1.228357 0.594892 0.992286 6 1 0 -1.228386 0.561891 -1.011332 7 1 0 -1.228347 -1.156794 0.019057 8 5 0 -0.901390 0.000002 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 76.4649741 18.4866971 18.4866891 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4102548122 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.81D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987512 -0.157541 -0.000007 -0.000004 Ang= -18.13 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2220313026 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006536792 0.023334034 0.000000737 2 1 -0.006538763 -0.011668134 -0.020210779 3 1 -0.006538029 -0.011667700 0.020208187 4 7 0.005588678 0.000002596 0.000001732 5 1 0.000499533 0.001977611 0.003425251 6 1 0.000498501 -0.003955479 -0.000000135 7 1 0.000499562 0.001977142 -0.003424534 8 5 0.012527309 -0.000000068 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.023334034 RMS 0.009123402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024082161 RMS 0.008497608 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.55D-02 DEPred=-1.56D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1304D+00 Trust test= 9.97D-01 RLast= 3.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.05956 0.05956 0.07041 0.07041 Eigenvalues --- 0.14932 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16209 0.26971 0.31855 0.31856 0.37230 Eigenvalues --- 0.37230 0.37344 0.43959 RFO step: Lambda=-4.09720311D-03 EMin= 1.29511507D-02 Quartic linear search produced a step of -0.13763. Iteration 1 RMS(Cart)= 0.02267665 RMS(Int)= 0.00020867 Iteration 2 RMS(Cart)= 0.00023287 RMS(Int)= 0.00009577 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87769 0.02408 0.01896 0.03429 0.05325 1.93094 R2 1.87769 0.02408 0.01896 0.03430 0.05326 1.93095 R3 1.87769 0.02408 0.01896 0.03429 0.05326 1.93095 R4 3.03946 0.01402 -0.02118 0.06665 0.04547 3.08492 R5 2.27195 0.00394 -0.01703 0.03700 0.01997 2.29192 R6 2.27195 0.00394 -0.01703 0.03700 0.01997 2.29192 R7 2.27195 0.00394 -0.01703 0.03700 0.01997 2.29192 A1 1.86246 0.00255 0.00074 0.01130 0.01199 1.87445 A2 1.86246 0.00255 0.00074 0.01129 0.01198 1.87445 A3 1.95661 -0.00233 -0.00069 -0.01031 -0.01106 1.94555 A4 1.86247 0.00255 0.00074 0.01129 0.01198 1.87445 A5 1.95665 -0.00233 -0.00068 -0.01035 -0.01109 1.94557 A6 1.95667 -0.00233 -0.00068 -0.01036 -0.01109 1.94557 A7 1.84623 -0.00078 0.00724 -0.01549 -0.00807 1.83815 A8 1.84625 -0.00078 0.00724 -0.01550 -0.00808 1.83816 A9 1.84622 -0.00078 0.00724 -0.01549 -0.00807 1.83815 A10 1.97040 0.00067 -0.00662 0.01321 0.00680 1.97720 A11 1.97040 0.00067 -0.00662 0.01321 0.00680 1.97720 A12 1.97040 0.00067 -0.00662 0.01321 0.00680 1.97720 D1 1.04720 0.00000 0.00000 -0.00001 0.00000 1.04719 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D4 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D5 -1.04721 0.00000 -0.00001 0.00002 0.00001 -1.04720 D6 1.04718 0.00000 -0.00001 0.00002 0.00001 1.04719 D7 -1.04719 0.00000 0.00001 -0.00001 -0.00001 -1.04720 D8 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D9 -3.14158 0.00000 0.00000 -0.00002 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.024082 0.000450 NO RMS Force 0.008498 0.000300 NO Maximum Displacement 0.057282 0.001800 NO RMS Displacement 0.022638 0.001200 NO Predicted change in Energy=-2.493333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.146191 2.111953 0.000005 2 1 0 -6.146253 0.685635 -0.823527 3 1 0 -6.146275 0.685596 0.823466 4 7 0 -5.772200 1.161043 -0.000014 5 1 0 -3.819308 1.745824 1.013044 6 1 0 -3.819349 -0.008771 -0.000021 7 1 0 -3.819296 1.745866 -1.013012 8 5 0 -4.139729 1.160981 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646994 0.000000 3 H 1.646992 1.646993 0.000000 4 N 1.021812 1.021814 1.021812 0.000000 5 H 2.564115 3.148280 2.564137 2.276410 0.000000 6 H 3.148279 2.564146 2.564148 2.276420 2.026056 7 H 2.564111 2.564123 3.148278 2.276405 2.026056 8 B 2.220414 2.220427 2.220430 1.632471 1.212833 6 7 8 6 H 0.000000 7 H 2.026056 0.000000 8 B 1.212832 1.212834 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.090632 0.630036 0.712219 2 1 0 1.090648 -0.931814 0.189520 3 1 0 1.090653 0.301782 -0.901731 4 7 0 0.716605 -0.000001 -0.000002 5 1 0 -1.236275 1.146278 -0.233129 6 1 0 -1.236290 -0.775036 -0.876136 7 1 0 -1.236268 -0.371239 1.109274 8 5 0 -0.915866 -0.000001 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5542329 18.0037206 18.0037177 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7122176497 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.20D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.816377 0.577520 0.000000 0.000000 Ang= 70.55 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244095764 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001155339 -0.001874665 -0.000000256 2 1 0.001156465 0.000937656 0.001623955 3 1 0.001156067 0.000937006 -0.001623310 4 7 -0.010557753 -0.000000003 -0.000000376 5 1 -0.000581077 -0.000381950 -0.000661117 6 1 -0.000581349 0.000763404 -0.000000125 7 1 -0.000580330 -0.000381768 0.000661640 8 5 0.008832638 0.000000319 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.010557753 RMS 0.002935387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007089881 RMS 0.001566699 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 2 3 4 DE= -2.38D-03 DEPred=-2.49D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.4270D+00 3.4083D-01 Trust test= 9.54D-01 RLast= 1.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.06065 0.06065 0.07118 0.07118 Eigenvalues --- 0.13689 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16137 0.23776 0.31855 0.31856 0.37230 Eigenvalues --- 0.37230 0.39602 0.49655 RFO step: Lambda=-2.45883616D-04 EMin= 1.29511507D-02 Quartic linear search produced a step of -0.00705. Iteration 1 RMS(Cart)= 0.00483621 RMS(Int)= 0.00001690 Iteration 2 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93094 -0.00217 -0.00038 -0.00368 -0.00406 1.92689 R2 1.93095 -0.00217 -0.00038 -0.00368 -0.00406 1.92689 R3 1.93095 -0.00217 -0.00038 -0.00368 -0.00406 1.92689 R4 3.08492 0.00709 -0.00032 0.02919 0.02887 3.11379 R5 2.29192 -0.00089 -0.00014 0.00222 0.00207 2.29400 R6 2.29192 -0.00089 -0.00014 0.00222 0.00207 2.29400 R7 2.29192 -0.00089 -0.00014 0.00221 0.00207 2.29400 A1 1.87445 0.00037 -0.00008 0.00389 0.00380 1.87824 A2 1.87445 0.00038 -0.00008 0.00389 0.00380 1.87824 A3 1.94555 -0.00035 0.00008 -0.00362 -0.00355 1.94200 A4 1.87445 0.00038 -0.00008 0.00389 0.00380 1.87824 A5 1.94557 -0.00035 0.00008 -0.00363 -0.00356 1.94201 A6 1.94557 -0.00035 0.00008 -0.00363 -0.00356 1.94201 A7 1.83815 -0.00049 0.00006 -0.00529 -0.00525 1.83291 A8 1.83816 -0.00049 0.00006 -0.00529 -0.00525 1.83291 A9 1.83815 -0.00048 0.00006 -0.00528 -0.00524 1.83291 A10 1.97720 0.00040 -0.00005 0.00440 0.00433 1.98153 A11 1.97720 0.00040 -0.00005 0.00440 0.00433 1.98153 A12 1.97720 0.00040 -0.00005 0.00440 0.00433 1.98153 D1 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D5 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 D6 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.007090 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.015632 0.001800 NO RMS Displacement 0.004829 0.001200 NO Predicted change in Energy=-1.234757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.149039 2.111275 0.000003 2 1 0 -6.149089 0.685971 -0.822939 3 1 0 -6.149108 0.685934 0.822882 4 7 0 -5.779203 1.161045 -0.000014 5 1 0 -3.816891 1.747185 1.015404 6 1 0 -3.816943 -0.011496 -0.000024 7 1 0 -3.816870 1.747230 -1.015372 8 5 0 -4.131457 1.160983 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645820 0.000000 3 H 1.645821 1.645820 0.000000 4 N 1.019665 1.019665 1.019665 0.000000 5 H 2.569536 3.153542 2.569544 2.285891 0.000000 6 H 3.153542 2.569544 2.569548 2.285895 2.030776 7 H 2.569538 2.569542 3.153547 2.285894 2.030775 8 B 2.230178 2.230181 2.230184 1.647746 1.213931 6 7 8 6 H 0.000000 7 H 2.030775 0.000000 8 B 1.213930 1.213931 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.092983 0.866646 0.389660 2 1 0 1.092987 -0.770776 0.555709 3 1 0 1.092993 -0.095868 -0.945365 4 7 0 0.723111 0.000000 0.000000 5 1 0 -1.239187 0.951062 -0.685687 6 1 0 -1.239192 -1.069352 -0.480799 7 1 0 -1.239191 0.118293 1.166485 8 5 0 -0.924634 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3896870 17.7797623 17.7797607 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5835568524 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.34D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977610 0.210423 0.000001 0.000000 Ang= 24.29 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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. SCF Done: E(RB3LYP) = -83.2245914028 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000463298 -0.000522155 -0.000000133 2 1 0.000463569 0.000260920 0.000452054 3 1 0.000464199 0.000261293 -0.000452419 4 7 -0.005114573 0.000000165 0.000000320 5 1 -0.000612251 -0.000718169 -0.001243965 6 1 -0.000612553 0.001436180 0.000000295 7 1 -0.000612906 -0.000718135 0.001243938 8 5 0.005561217 -0.000000100 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.005561217 RMS 0.001656599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003723507 RMS 0.000907978 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 2 3 4 5 DE= -1.82D-04 DEPred=-1.23D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 1.4270D+00 1.0020D-01 Trust test= 1.47D+00 RLast= 3.34D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.06100 0.06100 0.07168 0.07168 Eigenvalues --- 0.09522 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16081 0.20243 0.31855 0.31856 0.37123 Eigenvalues --- 0.37230 0.37230 0.48972 RFO step: Lambda=-4.41015238D-05 EMin= 1.29511507D-02 Quartic linear search produced a step of 1.00140. Iteration 1 RMS(Cart)= 0.00507128 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00001864 RMS(Int)= 0.00002301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92689 -0.00065 -0.00406 0.00127 -0.00280 1.92409 R2 1.92689 -0.00065 -0.00407 0.00127 -0.00280 1.92409 R3 1.92689 -0.00066 -0.00406 0.00126 -0.00280 1.92409 R4 3.11379 0.00372 0.02891 0.00453 0.03344 3.14723 R5 2.29400 -0.00155 0.00208 -0.00564 -0.00356 2.29044 R6 2.29400 -0.00155 0.00208 -0.00563 -0.00356 2.29044 R7 2.29400 -0.00155 0.00208 -0.00564 -0.00356 2.29044 A1 1.87824 0.00023 0.00380 0.00069 0.00448 1.88272 A2 1.87824 0.00023 0.00380 0.00070 0.00448 1.88273 A3 1.94200 -0.00022 -0.00355 -0.00065 -0.00422 1.93778 A4 1.87824 0.00023 0.00380 0.00070 0.00448 1.88273 A5 1.94201 -0.00022 -0.00357 -0.00065 -0.00423 1.93777 A6 1.94201 -0.00022 -0.00357 -0.00066 -0.00424 1.93777 A7 1.83291 -0.00030 -0.00525 -0.00108 -0.00638 1.82653 A8 1.83291 -0.00030 -0.00526 -0.00109 -0.00639 1.82652 A9 1.83291 -0.00030 -0.00524 -0.00110 -0.00639 1.82652 A10 1.98153 0.00025 0.00434 0.00089 0.00517 1.98671 A11 1.98153 0.00025 0.00434 0.00089 0.00518 1.98671 A12 1.98153 0.00025 0.00434 0.00090 0.00518 1.98671 D1 1.04720 0.00000 0.00001 0.00000 0.00001 1.04720 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D4 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D5 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D6 1.04720 0.00000 0.00000 0.00000 0.00001 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.003724 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.019139 0.001800 NO RMS Displacement 0.005066 0.001200 NO Predicted change in Energy=-7.599974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.152063 2.111449 -0.000001 2 1 0 -6.152099 0.685881 -0.823089 3 1 0 -6.152113 0.685849 0.823032 4 7 0 -5.786769 1.161048 -0.000015 5 1 0 -3.814725 1.747263 1.015546 6 1 0 -3.814791 -0.011660 -0.000023 7 1 0 -3.814711 1.747313 -1.015511 8 5 0 -4.121329 1.160984 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646122 0.000000 3 H 1.646122 1.646121 0.000000 4 N 1.018185 1.018185 1.018183 0.000000 5 H 2.574318 3.157599 2.574305 2.294334 0.000000 6 H 3.157598 2.574298 2.574298 2.294328 2.031056 7 H 2.574309 2.574305 3.157593 2.294330 2.031057 8 B 2.242155 2.242148 2.242146 1.665440 1.212048 6 7 8 6 H 0.000000 7 H 2.031059 0.000000 8 B 1.212048 1.212048 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.095736 0.813697 -0.491053 2 1 0 1.095727 0.018414 0.950211 3 1 0 1.095723 -0.832116 -0.459155 4 7 0 0.730406 0.000000 -0.000001 5 1 0 -1.241626 -0.022728 -1.172409 6 1 0 -1.241616 -1.003975 0.605888 7 1 0 -1.241618 1.026703 0.566523 8 5 0 -0.935034 0.000001 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3667487 17.5339644 17.5339585 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4500499296 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 on. 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: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885718 0.464224 -0.000001 0.000000 Ang= 55.32 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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. SCF Done: E(RB3LYP) = -83.2246818688 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000091931 0.000250230 0.000000261 2 1 -0.000091621 -0.000124996 -0.000216398 3 1 -0.000093095 -0.000125637 0.000217750 4 7 -0.000069630 0.000000127 -0.000001461 5 1 -0.000273374 -0.000458068 -0.000793655 6 1 -0.000272248 0.000915813 -0.000000022 7 1 -0.000272248 -0.000457953 0.000793041 8 5 0.001164148 0.000000483 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164148 RMS 0.000423965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955806 RMS 0.000331690 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= -9.05D-05 DEPred=-7.60D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 1.4270D+00 1.1604D-01 Trust test= 1.19D+00 RLast= 3.87D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01295 0.06141 0.06141 0.07228 0.07228 Eigenvalues --- 0.08543 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16095 0.19409 0.28656 0.31855 0.31856 Eigenvalues --- 0.37230 0.37230 0.48884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.03847363D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14923 -0.14923 Iteration 1 RMS(Cart)= 0.00125561 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92409 0.00027 -0.00042 0.00082 0.00041 1.92450 R2 1.92409 0.00027 -0.00042 0.00082 0.00040 1.92449 R3 1.92409 0.00027 -0.00042 0.00083 0.00041 1.92450 R4 3.14723 0.00035 0.00499 -0.00070 0.00429 3.15152 R5 2.29044 -0.00096 -0.00053 -0.00308 -0.00361 2.28683 R6 2.29044 -0.00095 -0.00053 -0.00308 -0.00361 2.28683 R7 2.29044 -0.00095 -0.00053 -0.00308 -0.00361 2.28683 A1 1.88272 0.00000 0.00067 -0.00035 0.00031 1.88304 A2 1.88273 0.00000 0.00067 -0.00036 0.00031 1.88304 A3 1.93778 0.00000 -0.00063 0.00033 -0.00030 1.93749 A4 1.88273 0.00000 0.00067 -0.00035 0.00031 1.88304 A5 1.93777 0.00000 -0.00063 0.00034 -0.00030 1.93748 A6 1.93777 0.00000 -0.00063 0.00034 -0.00029 1.93748 A7 1.82653 -0.00005 -0.00095 0.00028 -0.00067 1.82585 A8 1.82652 -0.00004 -0.00095 0.00029 -0.00066 1.82586 A9 1.82652 -0.00004 -0.00095 0.00029 -0.00066 1.82586 A10 1.98671 0.00004 0.00077 -0.00023 0.00054 1.98724 A11 1.98671 0.00004 0.00077 -0.00023 0.00054 1.98724 A12 1.98671 0.00004 0.00077 -0.00023 0.00053 1.98725 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.003107 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-6.154818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.152594 2.111757 0.000002 2 1 0 -6.152633 0.685728 -0.823356 3 1 0 -6.152650 0.685694 0.823301 4 7 0 -5.787508 1.161048 -0.000015 5 1 0 -3.814461 1.746441 1.014121 6 1 0 -3.814519 -0.010016 -0.000023 7 1 0 -3.814439 1.746490 -1.014088 8 5 0 -4.119795 1.160984 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646656 0.000000 3 H 1.646656 1.646656 0.000000 4 N 1.018399 1.018399 1.018400 0.000000 5 H 2.574638 3.157290 2.574631 2.294356 0.000000 6 H 3.157296 2.574628 2.574632 2.294357 2.028209 7 H 2.574639 2.574635 3.157296 2.294360 2.028209 8 B 2.244157 2.244150 2.244154 1.667713 1.210137 6 7 8 6 H 0.000000 7 H 2.028211 0.000000 8 B 1.210138 1.210138 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096363 0.764218 -0.565503 2 1 0 1.096353 0.107631 0.944586 3 1 0 1.096357 -0.871852 -0.379079 4 7 0 0.731240 0.000001 0.000000 5 1 0 -1.241793 -0.132576 -1.163458 6 1 0 -1.241794 -0.941298 0.696541 7 1 0 -1.241798 1.073872 0.466914 8 5 0 -0.936473 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4720734 17.5053207 17.5053159 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4403867892 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 on. 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: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998894 0.047021 0.000001 0.000000 Ang= 5.39 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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. SCF Done: E(RB3LYP) = -83.2246888600 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037358 0.000040055 -0.000000111 2 1 -0.000037583 -0.000019880 -0.000034508 3 1 -0.000037305 -0.000019274 0.000033836 4 7 0.000146760 -0.000001356 0.000000350 5 1 -0.000068471 -0.000072734 -0.000125841 6 1 -0.000068540 0.000145905 -0.000000103 7 1 -0.000068795 -0.000073292 0.000126335 8 5 0.000171294 0.000000576 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171294 RMS 0.000075734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158669 RMS 0.000058151 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= -6.99D-06 DEPred=-6.15D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-03 DXNew= 1.4270D+00 2.3389D-02 Trust test= 1.14D+00 RLast= 7.80D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01295 0.06144 0.06144 0.07234 0.07234 Eigenvalues --- 0.08348 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16199 0.19608 0.24210 0.31855 0.31856 Eigenvalues --- 0.37230 0.37230 0.48403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.96552500D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20727 -0.22937 0.02210 Iteration 1 RMS(Cart)= 0.00023392 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92450 0.00005 0.00015 -0.00002 0.00013 1.92462 R2 1.92449 0.00005 0.00015 -0.00002 0.00012 1.92462 R3 1.92450 0.00005 0.00015 -0.00003 0.00012 1.92462 R4 3.15152 -0.00003 0.00015 -0.00009 0.00006 3.15158 R5 2.28683 -0.00016 -0.00067 -0.00002 -0.00069 2.28613 R6 2.28683 -0.00016 -0.00067 -0.00003 -0.00070 2.28613 R7 2.28683 -0.00016 -0.00067 -0.00003 -0.00070 2.28613 A1 1.88304 -0.00002 -0.00003 -0.00012 -0.00015 1.88289 A2 1.88304 -0.00002 -0.00003 -0.00012 -0.00015 1.88288 A3 1.93749 0.00002 0.00003 0.00011 0.00014 1.93763 A4 1.88304 -0.00002 -0.00003 -0.00012 -0.00015 1.88289 A5 1.93748 0.00002 0.00003 0.00012 0.00015 1.93762 A6 1.93748 0.00002 0.00003 0.00011 0.00015 1.93763 A7 1.82585 -0.00004 0.00000 -0.00028 -0.00028 1.82557 A8 1.82586 -0.00004 0.00000 -0.00029 -0.00028 1.82557 A9 1.82586 -0.00004 0.00000 -0.00029 -0.00029 1.82557 A10 1.98724 0.00003 0.00000 0.00023 0.00023 1.98747 A11 1.98724 0.00003 0.00000 0.00023 0.00023 1.98747 A12 1.98725 0.00003 0.00000 0.00023 0.00022 1.98747 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D8 1.04720 0.00000 0.00000 0.00001 0.00001 1.04720 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-2.073044D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0184 -DE/DX = 0.0001 ! ! R2 R(2,4) 1.0184 -DE/DX = 0.0001 ! ! R3 R(3,4) 1.0184 -DE/DX = 0.0 ! ! R4 R(4,8) 1.6677 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2101 -DE/DX = -0.0002 ! ! R6 R(6,8) 1.2101 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.2101 -DE/DX = -0.0002 ! ! A1 A(1,4,2) 107.8902 -DE/DX = 0.0 ! ! A2 A(1,4,3) 107.8902 -DE/DX = 0.0 ! ! A3 A(1,4,8) 111.0097 -DE/DX = 0.0 ! ! A4 A(2,4,3) 107.8902 -DE/DX = 0.0 ! ! A5 A(2,4,8) 111.0092 -DE/DX = 0.0 ! ! A6 A(3,4,8) 111.0094 -DE/DX = 0.0 ! ! A7 A(4,8,5) 104.6138 -DE/DX = 0.0 ! ! A8 A(4,8,6) 104.6138 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.614 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8606 -DE/DX = 0.0 ! ! A11 A(5,8,7) 113.8607 -DE/DX = 0.0 ! ! A12 A(6,8,7) 113.8608 -DE/DX = 0.0 ! ! D1 D(1,4,8,5) 60.0002 -DE/DX = 0.0 ! ! D2 D(1,4,8,6) -179.9999 -DE/DX = 0.0 ! ! D3 D(1,4,8,7) -59.9998 -DE/DX = 0.0 ! ! D4 D(2,4,8,5) -179.9997 -DE/DX = 0.0 ! ! D5 D(2,4,8,6) -59.9999 -DE/DX = 0.0 ! ! D6 D(2,4,8,7) 60.0003 -DE/DX = 0.0 ! ! D7 D(3,4,8,5) -59.9999 -DE/DX = 0.0 ! ! D8 D(3,4,8,6) 59.9999 -DE/DX = 0.0 ! ! D9 D(3,4,8,7) -179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.152594 2.111757 0.000002 2 1 0 -6.152633 0.685728 -0.823356 3 1 0 -6.152650 0.685694 0.823301 4 7 0 -5.787508 1.161048 -0.000015 5 1 0 -3.814461 1.746441 1.014121 6 1 0 -3.814519 -0.010016 -0.000023 7 1 0 -3.814439 1.746490 -1.014088 8 5 0 -4.119795 1.160984 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646656 0.000000 3 H 1.646656 1.646656 0.000000 4 N 1.018399 1.018399 1.018400 0.000000 5 H 2.574638 3.157290 2.574631 2.294356 0.000000 6 H 3.157296 2.574628 2.574632 2.294357 2.028209 7 H 2.574639 2.574635 3.157296 2.294360 2.028209 8 B 2.244157 2.244150 2.244154 1.667713 1.210137 6 7 8 6 H 0.000000 7 H 2.028211 0.000000 8 B 1.210138 1.210138 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096363 0.764218 -0.565503 2 1 0 1.096353 0.107631 0.944586 3 1 0 1.096357 -0.871852 -0.379079 4 7 0 0.731240 0.000001 0.000000 5 1 0 -1.241793 -0.132576 -1.163458 6 1 0 -1.241794 -0.941298 0.696541 7 1 0 -1.241798 1.073872 0.466914 8 5 0 -0.936473 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4720734 17.5053207 17.5053159 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41342 -6.67465 -0.94751 -0.54798 -0.54798 Alpha occ. eigenvalues -- -0.50379 -0.34684 -0.26695 -0.26695 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18578 0.22062 Alpha virt. eigenvalues -- 0.22062 0.24956 0.45506 0.45506 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66853 0.78880 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88750 0.95648 0.95648 0.99945 Alpha virt. eigenvalues -- 1.18491 1.18491 1.44156 1.54914 1.54914 Alpha virt. eigenvalues -- 1.66084 1.76074 1.76074 2.00511 2.08661 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27046 2.27046 2.29451 Alpha virt. eigenvalues -- 2.44316 2.44317 2.44822 2.69157 2.69157 Alpha virt. eigenvalues -- 2.72419 2.90689 2.90689 3.04006 3.16394 Alpha virt. eigenvalues -- 3.21866 3.21866 3.40173 3.40173 3.63721 Alpha virt. eigenvalues -- 4.11361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418844 -0.021348 -0.021348 0.338562 -0.001441 0.003402 2 H -0.021348 0.418844 -0.021348 0.338562 0.003402 -0.001441 3 H -0.021348 -0.021348 0.418844 0.338562 -0.001441 -0.001441 4 N 0.338562 0.338562 0.338562 6.475417 -0.027554 -0.027554 5 H -0.001441 0.003402 -0.001441 -0.027554 0.766724 -0.020032 6 H 0.003402 -0.001441 -0.001441 -0.027554 -0.020032 0.766725 7 H -0.001441 -0.001441 0.003402 -0.027554 -0.020032 -0.020032 8 B -0.017553 -0.017553 -0.017553 0.182993 0.417336 0.417335 7 8 1 H -0.001441 -0.017553 2 H -0.001441 -0.017553 3 H 0.003402 -0.017553 4 N -0.027554 0.182993 5 H -0.020032 0.417336 6 H -0.020032 0.417335 7 H 0.766723 0.417336 8 B 0.417336 3.582306 Mulliken charges: 1 1 H 0.302322 2 H 0.302322 3 H 0.302322 4 N -0.591433 5 H -0.116962 6 H -0.116962 7 H -0.116962 8 B 0.035353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.315533 8 B -0.315533 Electronic spatial extent (au): = 117.9337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5656 Y= 0.0000 Z= 0.0000 Tot= 5.5656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1122 YY= -15.5748 ZZ= -15.5748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3582 YY= 0.1791 ZZ= 0.1791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3910 YYY= -0.5315 ZZZ= 1.5008 XYY= 8.1093 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1093 YZZ= 0.5315 YYZ= -1.5008 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7051 YYYY= -34.2961 ZZZZ= -34.2961 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.2617 YYYZ= 0.0000 ZZZX= 0.7388 ZZZY= 0.0000 XXYY= -23.5202 XXZZ= -23.5203 YYZZ= -11.4320 XXYZ= 0.0000 YYXZ= -0.7388 ZZXY= 0.2616 N-N= 4.044038678915D+01 E-N=-2.729673605665D+02 KE= 8.236725528753D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CAI15|22- May-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||BH3NH3 Optimisation||0,1|H,-6.1525943137,2.1117573904,0.0 000018393|H,-6.1526327374,0.685728416,-0.8233557213|H,-6.1526503893,0. 6856940798,0.8233006426|N,-5.7875078782,1.1610479743,-0.0000145149|H,- 3.8144613164,1.7464413355,1.0141207612|H,-3.8145193049,-0.0100158498,- 0.0000232474|H,-3.8144393002,1.7464902812,-1.0140883283|B,-4.119795249 9,1.1609839325,-0.0000004712||Version=EM64W-G09RevD.01|State=1-A|HF=-8 3.2246889|RMSD=2.252e-009|RMSF=7.573e-005|Dipole=-2.1896611,0.000082,- 0.0000197|Quadrupole=-0.2663459,0.1331725,0.1331734,0.000012,-0.000008 ,-0.0000012|PG=C01 [X(B1H6N1)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 3 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 16:30:11 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_nh3bh3_opt.chk" ------------------- BH3NH3 Optimisation ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-6.1525943137,2.1117573904,0.0000018393 H,0,-6.1526327374,0.685728416,-0.8233557213 H,0,-6.1526503893,0.6856940798,0.8233006426 N,0,-5.7875078782,1.1610479743,-0.0000145149 H,0,-3.8144613164,1.7464413355,1.0141207612 H,0,-3.8145193049,-0.0100158498,-0.0000232474 H,0,-3.8144393002,1.7464902812,-1.0140883283 B,0,-4.1197952499,1.1609839325,-0.0000004712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0184 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.0184 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.0184 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.6677 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2101 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2101 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.2101 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 107.8902 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 107.8902 calculate D2E/DX2 analytically ! ! A3 A(1,4,8) 111.0097 calculate D2E/DX2 analytically ! ! A4 A(2,4,3) 107.8902 calculate D2E/DX2 analytically ! ! A5 A(2,4,8) 111.0092 calculate D2E/DX2 analytically ! ! A6 A(3,4,8) 111.0094 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 104.6138 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 104.6138 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.614 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.8606 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 113.8607 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 113.8608 calculate D2E/DX2 analytically ! ! D1 D(1,4,8,5) 60.0002 calculate D2E/DX2 analytically ! ! D2 D(1,4,8,6) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(1,4,8,7) -59.9998 calculate D2E/DX2 analytically ! ! D4 D(2,4,8,5) -179.9997 calculate D2E/DX2 analytically ! ! D5 D(2,4,8,6) -59.9999 calculate D2E/DX2 analytically ! ! D6 D(2,4,8,7) 60.0003 calculate D2E/DX2 analytically ! ! D7 D(3,4,8,5) -59.9999 calculate D2E/DX2 analytically ! ! D8 D(3,4,8,6) 59.9999 calculate D2E/DX2 analytically ! ! D9 D(3,4,8,7) -179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.152594 2.111757 0.000002 2 1 0 -6.152633 0.685728 -0.823356 3 1 0 -6.152650 0.685694 0.823301 4 7 0 -5.787508 1.161048 -0.000015 5 1 0 -3.814461 1.746441 1.014121 6 1 0 -3.814519 -0.010016 -0.000023 7 1 0 -3.814439 1.746490 -1.014088 8 5 0 -4.119795 1.160984 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646656 0.000000 3 H 1.646656 1.646656 0.000000 4 N 1.018399 1.018399 1.018400 0.000000 5 H 2.574638 3.157290 2.574631 2.294356 0.000000 6 H 3.157296 2.574628 2.574632 2.294357 2.028209 7 H 2.574639 2.574635 3.157296 2.294360 2.028209 8 B 2.244157 2.244150 2.244154 1.667713 1.210137 6 7 8 6 H 0.000000 7 H 2.028211 0.000000 8 B 1.210138 1.210138 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096363 0.764218 -0.565503 2 1 0 1.096353 0.107631 0.944586 3 1 0 1.096357 -0.871852 -0.379079 4 7 0 0.731240 0.000001 0.000000 5 1 0 -1.241793 -0.132576 -1.163458 6 1 0 -1.241794 -0.941298 0.696541 7 1 0 -1.241798 1.073872 0.466914 8 5 0 -0.936473 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4720734 17.5053207 17.5053159 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4403867892 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 on. 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: "\\icnas4.cc.ic.ac.uk\cai15\2ndYearLab\cai15_nh3bh3_opt.chk" B after Tr= 0.000000 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=2589627. 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. SCF Done: E(RB3LYP) = -83.2246888600 A.U. after 1 cycles NFock= 1 Conv=0.22D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.18D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.01D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.43D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.34D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41342 -6.67465 -0.94751 -0.54798 -0.54798 Alpha occ. eigenvalues -- -0.50379 -0.34684 -0.26695 -0.26695 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18578 0.22062 Alpha virt. eigenvalues -- 0.22062 0.24956 0.45506 0.45506 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66853 0.78880 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88750 0.95648 0.95648 0.99945 Alpha virt. eigenvalues -- 1.18491 1.18491 1.44156 1.54914 1.54914 Alpha virt. eigenvalues -- 1.66084 1.76074 1.76074 2.00511 2.08661 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27046 2.27046 2.29451 Alpha virt. eigenvalues -- 2.44316 2.44317 2.44822 2.69157 2.69157 Alpha virt. eigenvalues -- 2.72419 2.90689 2.90689 3.04006 3.16394 Alpha virt. eigenvalues -- 3.21866 3.21866 3.40173 3.40173 3.63721 Alpha virt. eigenvalues -- 4.11361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418844 -0.021348 -0.021348 0.338562 -0.001441 0.003402 2 H -0.021348 0.418844 -0.021348 0.338562 0.003402 -0.001441 3 H -0.021348 -0.021348 0.418844 0.338562 -0.001441 -0.001441 4 N 0.338562 0.338562 0.338562 6.475417 -0.027554 -0.027554 5 H -0.001441 0.003402 -0.001441 -0.027554 0.766724 -0.020032 6 H 0.003402 -0.001441 -0.001441 -0.027554 -0.020032 0.766725 7 H -0.001441 -0.001441 0.003402 -0.027554 -0.020032 -0.020032 8 B -0.017553 -0.017553 -0.017553 0.182993 0.417336 0.417335 7 8 1 H -0.001441 -0.017553 2 H -0.001441 -0.017553 3 H 0.003402 -0.017553 4 N -0.027554 0.182993 5 H -0.020032 0.417336 6 H -0.020032 0.417335 7 H 0.766723 0.417336 8 B 0.417336 3.582306 Mulliken charges: 1 1 H 0.302322 2 H 0.302322 3 H 0.302322 4 N -0.591433 5 H -0.116962 6 H -0.116962 7 H -0.116962 8 B 0.035353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.315533 8 B -0.315533 APT charges: 1 1 H 0.180777 2 H 0.180777 3 H 0.180778 4 N -0.363692 5 H -0.235410 6 H -0.235412 7 H -0.235408 8 B 0.527588 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N 0.178642 8 B -0.178642 Electronic spatial extent (au): = 117.9337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5656 Y= 0.0000 Z= 0.0000 Tot= 5.5656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1122 YY= -15.5748 ZZ= -15.5748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3582 YY= 0.1791 ZZ= 0.1791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3910 YYY= -0.5315 ZZZ= 1.5008 XYY= 8.1093 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1093 YZZ= 0.5315 YYZ= -1.5008 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7051 YYYY= -34.2961 ZZZZ= -34.2961 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.2617 YYYZ= 0.0000 ZZZX= 0.7388 ZZZY= 0.0000 XXYY= -23.5202 XXZZ= -23.5203 YYZZ= -11.4320 XXYZ= 0.0000 YYXZ= -0.7388 ZZXY= 0.2616 N-N= 4.044038678915D+01 E-N=-2.729673604762D+02 KE= 8.236725523629D+01 Exact polarizability: 22.946 0.000 24.107 0.000 0.000 24.107 Approx polarizability: 26.334 0.000 31.240 0.000 0.000 31.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 0.0006 0.0009 11.2475 11.8336 28.3139 Low frequencies --- 264.0265 633.0284 638.5234 Diagonal vibrational polarizability: 5.0252645 2.5488482 2.5488582 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.9926 633.0284 638.5229 Red. masses -- 1.0078 4.9992 1.0452 Frc consts -- 0.0414 1.1803 0.2511 IR Inten -- 0.0000 13.9818 3.5583 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.27 -0.36 0.36 0.00 0.00 -0.38 -0.01 -0.20 2 1 0.00 0.45 -0.05 0.36 0.00 0.00 0.58 0.02 -0.17 3 1 0.00 -0.18 0.41 0.36 0.00 0.00 -0.20 0.02 -0.21 4 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.05 5 1 0.00 0.36 -0.04 -0.29 0.00 -0.03 0.45 0.01 -0.11 6 1 0.00 -0.22 -0.29 -0.29 -0.03 0.02 -0.29 -0.02 -0.14 7 1 0.00 -0.15 0.33 -0.29 0.03 0.01 -0.16 0.02 -0.15 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 0.03 4 5 6 A A A Frequencies -- 638.5519 1069.3099 1069.3188 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2511 0.8990 0.8991 IR Inten -- 3.5588 40.4794 40.4794 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.19 0.03 -0.44 0.04 -0.06 0.08 -0.08 -0.09 2 1 -0.10 0.21 0.01 0.29 0.09 -0.06 0.34 -0.09 -0.04 3 1 0.55 0.18 0.00 0.15 0.07 -0.10 -0.42 -0.04 -0.06 4 7 0.00 -0.05 0.00 0.00 -0.07 0.08 0.00 0.08 0.07 5 1 -0.08 0.15 0.00 -0.41 -0.12 0.04 -0.48 0.11 0.02 6 1 -0.35 0.13 0.03 0.62 -0.01 0.05 -0.11 0.10 0.13 7 1 0.43 0.11 -0.01 -0.21 -0.08 0.14 0.59 0.01 0.07 8 5 0.00 -0.03 0.00 0.00 0.09 -0.10 0.00 -0.10 -0.09 7 8 9 A A A Frequencies -- 1196.6830 1203.8675 1203.9033 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9663 0.9059 0.9059 IR Inten -- 108.9862 3.4935 3.4926 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.01 4 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 5 1 0.55 -0.02 -0.17 0.20 0.50 -0.15 -0.19 0.55 0.03 6 1 0.55 -0.14 0.10 0.06 0.41 0.61 0.27 -0.21 -0.06 7 1 0.55 0.16 0.07 -0.27 -0.20 0.15 -0.08 0.25 -0.68 8 5 -0.11 0.00 0.00 0.00 -0.06 -0.05 0.00 -0.05 0.06 10 11 12 A A A Frequencies -- 1328.2027 1675.8770 1675.9060 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2256 1.7467 1.7467 IR Inten -- 113.7813 27.5849 27.5861 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.17 0.13 0.03 0.43 0.61 0.28 -0.17 0.02 2 1 0.53 -0.02 -0.21 0.23 0.43 -0.17 -0.17 0.60 0.02 3 1 0.53 0.19 0.08 -0.26 -0.24 0.21 -0.11 0.22 -0.65 4 7 -0.11 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 0.04 5 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 8 5 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 13 14 15 A A A Frequencies -- 2469.8181 2529.5979 2529.6077 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6725 4.2135 4.2135 IR Inten -- 67.2845 231.4294 231.4229 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.15 0.06 0.55 0.17 0.08 0.63 -0.13 -0.04 -0.46 6 1 0.15 0.45 -0.33 -0.20 -0.58 0.42 -0.09 -0.25 0.20 7 1 0.15 -0.51 -0.22 0.02 -0.07 -0.05 0.21 -0.71 -0.31 8 5 -0.04 0.00 0.00 0.00 0.05 -0.09 0.00 0.09 0.05 16 17 18 A A A Frequencies -- 3464.8147 3582.0020 3582.0268 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2639 8.2560 8.2561 IR Inten -- 2.5312 28.0465 28.0466 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.44 -0.33 0.28 0.60 -0.45 -0.06 -0.14 0.09 2 1 0.18 0.06 0.54 -0.08 -0.04 -0.22 0.27 0.08 0.72 3 1 0.18 -0.50 -0.22 -0.19 0.47 0.22 -0.21 0.52 0.21 4 7 -0.04 0.00 0.00 0.00 -0.07 0.03 0.00 -0.03 -0.07 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56364 103.09672 103.09675 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52610 0.84012 0.84012 Rotational constants (GHZ): 73.47207 17.50532 17.50532 Zero-point vibrational energy 183955.9 (Joules/Mol) 43.96652 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.83 910.79 918.69 918.73 1538.50 (Kelvin) 1538.51 1721.76 1732.09 1732.15 1910.99 2411.21 2411.25 3553.51 3639.52 3639.54 4985.09 5153.70 5153.73 Zero-point correction= 0.070065 (Hartree/Particle) Thermal correction to Energy= 0.073908 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.046565 Sum of electronic and zero-point Energies= -83.154624 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.178124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.012 59.536 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.601 6.050 3.108 Vibration 1 0.671 1.739 1.635 Q Log10(Q) Ln(Q) Total Bot 0.381559D-21 -21.418438 -49.317776 Total V=0 0.644480D+11 10.809209 24.889124 Vib (Bot) 0.969574D-32 -32.013419 -73.713622 Vib (Bot) 1 0.734293D+00 -0.134130 -0.308847 Vib (V=0) 0.163768D+01 0.214228 0.493279 Vib (V=0) 1 0.138836D+01 0.142503 0.328124 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578412D+04 3.762238 8.662872 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037358 0.000040054 -0.000000111 2 1 -0.000037583 -0.000019880 -0.000034508 3 1 -0.000037305 -0.000019273 0.000033836 4 7 0.000146757 -0.000001356 0.000000350 5 1 -0.000068471 -0.000072735 -0.000125842 6 1 -0.000068540 0.000145906 -0.000000103 7 1 -0.000068795 -0.000073293 0.000126335 8 5 0.000171296 0.000000576 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171296 RMS 0.000075734 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158670 RMS 0.000058151 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08081 0.09027 0.09027 0.10270 0.15512 Eigenvalues --- 0.15512 0.19046 0.22140 0.22140 0.23078 Eigenvalues --- 0.44977 0.44978 0.45040 Angle between quadratic step and forces= 19.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023737 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92450 0.00005 0.00000 0.00013 0.00013 1.92463 R2 1.92449 0.00005 0.00000 0.00013 0.00013 1.92463 R3 1.92450 0.00005 0.00000 0.00013 0.00013 1.92463 R4 3.15152 -0.00003 0.00000 -0.00001 -0.00001 3.15151 R5 2.28683 -0.00016 0.00000 -0.00069 -0.00069 2.28613 R6 2.28683 -0.00016 0.00000 -0.00070 -0.00070 2.28613 R7 2.28683 -0.00016 0.00000 -0.00070 -0.00070 2.28613 A1 1.88304 -0.00002 0.00000 -0.00025 -0.00025 1.88279 A2 1.88304 -0.00002 0.00000 -0.00025 -0.00025 1.88279 A3 1.93749 0.00002 0.00000 0.00023 0.00023 1.93771 A4 1.88304 -0.00002 0.00000 -0.00025 -0.00025 1.88279 A5 1.93748 0.00002 0.00000 0.00024 0.00024 1.93772 A6 1.93748 0.00002 0.00000 0.00024 0.00024 1.93772 A7 1.82585 -0.00004 0.00000 -0.00029 -0.00029 1.82557 A8 1.82586 -0.00004 0.00000 -0.00029 -0.00029 1.82557 A9 1.82586 -0.00004 0.00000 -0.00029 -0.00029 1.82557 A10 1.98724 0.00003 0.00000 0.00023 0.00023 1.98747 A11 1.98724 0.00003 0.00000 0.00023 0.00023 1.98748 A12 1.98725 0.00003 0.00000 0.00023 0.00023 1.98747 D1 1.04720 0.00000 0.00000 0.00001 0.00001 1.04722 D2 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D3 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 D4 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D5 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 D6 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D7 -1.04720 0.00000 0.00000 0.00002 0.00002 -1.04718 D8 1.04720 0.00000 0.00000 0.00002 0.00002 1.04722 D9 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.189264D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0184 -DE/DX = 0.0001 ! ! R2 R(2,4) 1.0184 -DE/DX = 0.0001 ! ! R3 R(3,4) 1.0184 -DE/DX = 0.0 ! ! R4 R(4,8) 1.6677 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2101 -DE/DX = -0.0002 ! ! R6 R(6,8) 1.2101 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.2101 -DE/DX = -0.0002 ! ! A1 A(1,4,2) 107.8902 -DE/DX = 0.0 ! ! A2 A(1,4,3) 107.8902 -DE/DX = 0.0 ! ! A3 A(1,4,8) 111.0097 -DE/DX = 0.0 ! ! A4 A(2,4,3) 107.8902 -DE/DX = 0.0 ! ! A5 A(2,4,8) 111.0092 -DE/DX = 0.0 ! ! A6 A(3,4,8) 111.0094 -DE/DX = 0.0 ! ! A7 A(4,8,5) 104.6138 -DE/DX = 0.0 ! ! A8 A(4,8,6) 104.6138 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.614 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8606 -DE/DX = 0.0 ! ! A11 A(5,8,7) 113.8607 -DE/DX = 0.0 ! ! A12 A(6,8,7) 113.8608 -DE/DX = 0.0 ! ! D1 D(1,4,8,5) 60.0002 -DE/DX = 0.0 ! ! D2 D(1,4,8,6) -179.9999 -DE/DX = 0.0 ! ! D3 D(1,4,8,7) -59.9998 -DE/DX = 0.0 ! ! D4 D(2,4,8,5) -179.9997 -DE/DX = 0.0 ! ! D5 D(2,4,8,6) -59.9999 -DE/DX = 0.0 ! ! D6 D(2,4,8,7) 60.0003 -DE/DX = 0.0 ! ! D7 D(3,4,8,5) -59.9999 -DE/DX = 0.0 ! ! D8 D(3,4,8,6) 59.9999 -DE/DX = 0.0 ! ! D9 D(3,4,8,7) -179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CAI15|22- May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||BH3NH3 Optimisation||0,1|H,-6.1525943137,2.1117573904,0. 0000018393|H,-6.1526327374,0.685728416,-0.8233557213|H,-6.1526503893,0 .6856940798,0.8233006426|N,-5.7875078782,1.1610479743,-0.0000145149|H, -3.8144613164,1.7464413355,1.0141207612|H,-3.8145193049,-0.0100158498, -0.0000232474|H,-3.8144393002,1.7464902812,-1.0140883283|B,-4.11979524 99,1.1609839325,-0.0000004712||Version=EM64W-G09RevD.01|State=1-A|HF=- 83.2246889|RMSD=2.169e-010|RMSF=7.573e-005|ZeroPoint=0.0700651|Thermal =0.0739085|Dipole=-2.1896611,0.000082,-0.0000197|DipoleDeriv=0.1663534 ,0.0604275,0.0000021,0.0371665,0.1721226,-0.0000008,0.0000005,0.000000 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0768,0.39501954,0.00000018,0.00000008,0.00073199,-0.02016612,0.0005370 1,0.00165978,0.02016471,-0.00053671,0.00166037,0.00000072,0.00000075,- 0.05337033,-0.02854853,-0.06824443,-0.15464247,0.00000148,-0.00000254, -0.03642925,0.02855097,0.06824853,-0.15463388,-0.00000339,-0.00000269, 0.39502379||0.00003736,-0.00004005,0.00000011,0.00003758,0.00001988,0. 00003451,0.00003731,0.00001927,-0.00003384,-0.00014676,0.00000136,-0.0 0000035,0.00006847,0.00007273,0.00012584,0.00006854,-0.00014591,0.0000 0010,0.00006880,0.00007329,-0.00012634,-0.00017130,-0.00000058,-0.0000 0004|||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 16:31:02 2018.