Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4680. 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=H:\2ndyearlab\ES_aminoborane_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.57279 1.76807 0. H -1.56493 0.17941 -0.90492 H -1.57662 0.164 0.93148 H 0.74491 -0.39246 0.00006 H 0.72568 1.2243 -0.90498 H 0.73024 1.23038 0.91531 B 0.33066 0.70175 0. N -1.16959 0.70175 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.14 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.15 estimate D2E/DX2 ! ! R4 R(4,7) 1.17 estimate D2E/DX2 ! ! R5 R(5,7) 1.1172 estimate D2E/DX2 ! ! R6 R(6,7) 1.13 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1957 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7359 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1987 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7071 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7282 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9967 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0087 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9984 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9958 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.992 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9866 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.572791 1.768070 0.000000 2 1 0 -1.564927 0.179412 -0.904922 3 1 0 -1.576616 0.164002 0.931479 4 1 0 0.744911 -0.392456 0.000063 5 1 0 0.725681 1.224296 -0.904978 6 1 0 0.730235 1.230379 0.915311 7 5 0 0.330659 0.701754 0.000000 8 7 0 -1.169591 0.701754 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.828327 0.000000 3 H 1.854913 1.836503 0.000000 4 H 3.168535 2.545856 2.562551 0.000000 5 H 2.529358 2.517671 3.130075 1.852932 0.000000 6 H 2.535909 3.112161 2.541453 1.863193 1.820305 7 B 2.181777 2.164479 2.189641 1.170000 1.117174 8 N 1.140000 1.117146 1.150000 2.205133 2.164276 6 7 8 6 H 0.000000 7 B 1.130000 0.000000 8 N 2.174069 1.500250 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 1.077809 -1.047733 0.165005 2 1 0 1.056750 0.376224 -0.981591 3 1 0 1.071923 0.684323 0.828820 4 1 0 -1.255364 1.069382 -0.172245 5 1 0 -1.226281 -0.670823 -0.808009 6 1 0 -1.227227 -0.386621 0.989973 7 5 0 -0.833256 -0.008002 0.000865 8 7 0 0.666953 0.002180 -0.003754 --------------------------------------------------------------------- Rotational constants (GHZ): 73.8336071 19.9661622 19.8784675 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 41.3215617152 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= 6.10D-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) = -83.1816567176 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0109 ********************************************************************** 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 -- -14.44197 -6.63181 -0.91883 -0.52468 -0.51958 Alpha occ. eigenvalues -- -0.51662 -0.36369 -0.25595 -0.25165 Alpha virt. eigenvalues -- -0.00708 0.05626 0.06414 0.23052 0.23947 Alpha virt. eigenvalues -- 0.24600 0.29222 0.45026 0.45720 0.49971 Alpha virt. eigenvalues -- 0.67222 0.69442 0.69732 0.72280 0.74929 Alpha virt. eigenvalues -- 0.75428 0.86554 0.96169 0.97385 1.11240 Alpha virt. eigenvalues -- 1.20077 1.20262 1.43099 1.58356 1.58728 Alpha virt. eigenvalues -- 1.77011 1.89680 1.92734 1.95066 1.96580 Alpha virt. eigenvalues -- 1.99655 2.12091 2.23922 2.24620 2.33667 Alpha virt. eigenvalues -- 2.43900 2.44567 2.55375 2.65868 2.69030 Alpha virt. eigenvalues -- 2.70429 2.83138 2.84500 2.91189 3.20447 Alpha virt. eigenvalues -- 3.23653 3.24364 3.42855 3.47450 3.63896 Alpha virt. eigenvalues -- 4.05332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.461747 -0.021107 -0.020560 0.005094 -0.003077 -0.003238 2 H -0.021107 0.452989 -0.021174 -0.003041 -0.003222 0.005230 3 H -0.020560 -0.021174 0.462075 -0.003271 0.005213 -0.003592 4 H 0.005094 -0.003041 -0.003271 0.765393 -0.018165 -0.017763 5 H -0.003077 -0.003222 0.005213 -0.018165 0.744855 -0.019356 6 H -0.003238 0.005230 -0.003592 -0.017763 -0.019356 0.749546 7 B -0.033578 -0.032894 -0.033186 0.414202 0.424706 0.422965 8 N 0.315512 0.320319 0.315177 -0.027679 -0.029306 -0.028732 7 8 1 H -0.033578 0.315512 2 H -0.032894 0.320319 3 H -0.033186 0.315177 4 H 0.414202 -0.027679 5 H 0.424706 -0.029306 6 H 0.422965 -0.028732 7 B 3.636794 0.250369 8 N 0.250369 6.414909 Mulliken charges: 1 1 H 0.299208 2 H 0.302900 3 H 0.299318 4 H -0.114770 5 H -0.101647 6 H -0.105062 7 B -0.049377 8 N -0.530569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.370856 8 N 0.370856 Electronic spatial extent (au): = 110.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6971 Y= -0.0467 Z= -0.0111 Tot= 5.6973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3246 YY= -15.0560 ZZ= -15.0101 XY= 0.0918 XZ= 0.0373 YZ= 0.0602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8610 YY= 0.4076 ZZ= 0.4535 XY= 0.0918 XZ= 0.0373 YZ= 0.0602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.8951 YYY= -1.9970 ZZZ= -0.9808 XYY= 7.8004 XXY= -0.2009 XXZ= 0.0059 XZZ= 7.6379 YZZ= 1.7524 YYZ= 0.9334 XYZ= 0.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.2311 YYYY= -32.8446 ZZZZ= -31.8098 XXXY= 0.4022 XXXZ= 0.0714 YYYX= -0.7896 YYYZ= 0.1228 ZZZX= -0.5066 ZZZY= 0.1368 XXYY= -21.1418 XXZZ= -20.9672 YYZZ= -10.7437 XXYZ= 0.1159 YYXZ= 0.6237 ZZXY= 1.2553 N-N= 4.132156171516D+01 E-N=-2.747574436363D+02 KE= 8.228324879286D+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 0.018151424 -0.066434115 0.000349989 2 1 0.014889633 0.028977599 0.050497410 3 1 0.019399800 0.035157112 -0.060481482 4 1 0.000348064 -0.023561712 0.000076264 5 1 0.011225384 0.025628133 -0.045279185 6 1 0.008641781 0.021610877 0.038468090 7 5 0.028816448 -0.022890741 0.006946830 8 7 -0.101472535 0.001512846 0.009422082 ------------------------------------------------------------------- Cartesian Forces: Max 0.101472535 RMS 0.035838199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072295039 RMS 0.027915605 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.26991 0.28707 0.29619 0.30571 Eigenvalues --- 0.31852 0.31855 0.32351 RFO step: Lambda=-6.11009822D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05943703 RMS(Int)= 0.00107409 Iteration 2 RMS(Cart)= 0.00147875 RMS(Int)= 0.00019819 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00019819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15429 -0.06856 0.00000 -0.13821 -0.13821 2.01608 R2 2.11110 -0.05972 0.00000 -0.11331 -0.11331 1.99779 R3 2.17319 -0.07230 0.00000 -0.14956 -0.14956 2.02362 R4 2.21098 0.02216 0.00000 0.04822 0.04822 2.25920 R5 2.11115 0.05264 0.00000 0.09987 0.09987 2.21102 R6 2.13539 0.04433 0.00000 0.08704 0.08704 2.22243 R7 2.83506 0.04903 0.00000 0.09182 0.09182 2.92689 A1 1.88840 0.00851 0.00000 0.02716 0.02674 1.91514 A2 1.88837 0.00827 0.00000 0.02644 0.02605 1.91442 A3 1.93271 -0.00896 0.00000 -0.02974 -0.03014 1.90257 A4 1.88842 0.00842 0.00000 0.02849 0.02823 1.91665 A5 1.93220 -0.00783 0.00000 -0.02523 -0.02557 1.90664 A6 1.93222 -0.00733 0.00000 -0.02360 -0.02392 1.90830 A7 1.88829 -0.00688 0.00000 -0.02212 -0.02235 1.86594 A8 1.88831 -0.00726 0.00000 -0.02404 -0.02424 1.86407 A9 1.93230 0.00665 0.00000 0.02163 0.02139 1.95369 A10 1.88832 -0.00710 0.00000 -0.02302 -0.02325 1.86507 A11 1.93251 0.00679 0.00000 0.02233 0.02208 1.95459 A12 1.93257 0.00688 0.00000 0.02225 0.02201 1.95458 D1 3.14154 -0.00013 0.00000 -0.00075 -0.00076 3.14077 D2 -1.04735 0.00005 0.00000 0.00031 0.00030 -1.04705 D3 1.04717 0.00011 0.00000 0.00065 0.00065 1.04782 D4 -1.04715 -0.00045 0.00000 -0.00272 -0.00268 -1.04983 D5 1.04715 -0.00028 0.00000 -0.00166 -0.00162 1.04553 D6 -3.14152 -0.00022 0.00000 -0.00131 -0.00127 3.14040 D7 1.04706 0.00017 0.00000 0.00104 0.00100 1.04806 D8 3.14136 0.00035 0.00000 0.00210 0.00206 -3.13976 D9 -1.04731 0.00041 0.00000 0.00244 0.00242 -1.04489 Item Value Threshold Converged? Maximum Force 0.072295 0.000450 NO RMS Force 0.027916 0.000300 NO Maximum Displacement 0.147459 0.001800 NO RMS Displacement 0.058943 0.001200 NO Predicted change in Energy=-3.090991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.587857 1.690038 0.003874 2 1 0 -1.585994 0.210166 -0.845804 3 1 0 -1.590363 0.204497 0.863303 4 1 0 0.748258 -0.430676 0.002059 5 1 0 0.744604 1.250231 -0.955611 6 1 0 0.749277 1.252884 0.964019 7 5 0 0.359239 0.699775 0.002221 8 7 0 -1.189602 0.700298 0.002893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.706452 0.000000 3 H 1.716233 1.709122 0.000000 4 H 3.155134 2.564816 2.571834 0.000000 5 H 2.560160 2.554502 3.139121 1.934579 0.000000 6 H 2.564211 3.133083 2.565769 1.939006 1.919638 7 B 2.184447 2.177796 2.188083 1.195515 1.170022 8 N 1.066862 1.057187 1.070856 2.243748 2.227624 6 7 8 6 H 0.000000 7 B 1.176058 0.000000 8 N 2.233464 1.548841 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 1.088494 -0.982934 0.092911 2 1 0 1.080292 0.409515 -0.893496 3 1 0 1.086598 0.577531 0.807336 4 1 0 -1.255295 1.119827 -0.106877 5 1 0 -1.246644 -0.644430 -0.900550 6 1 0 -1.249108 -0.464731 1.010657 7 5 0 -0.862180 -0.004128 0.000090 8 7 0 0.686652 0.000837 -0.001490 --------------------------------------------------------------------- Rotational constants (GHZ): 75.3449539 19.1452242 19.1085932 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 41.2191829313 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= 7.19D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_aminoborane_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999470 -0.032487 0.000747 0.001723 Ang= -3.73 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) = -83.2145229388 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0105 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 0.011196126 -0.031325925 0.000042862 2 1 0.009130092 0.012863596 0.022315487 3 1 0.012258276 0.016843944 -0.029120442 4 1 -0.002621526 -0.009846250 0.000020134 5 1 0.001234286 0.010461474 -0.018422348 6 1 0.000251187 0.009005213 0.015923315 7 5 0.029633449 -0.009648022 0.002429240 8 7 -0.061081889 0.001645970 0.006811753 ------------------------------------------------------------------- Cartesian Forces: Max 0.061081889 RMS 0.019128487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035783937 RMS 0.013352129 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.29D-02 DEPred=-3.09D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0010D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05702 0.05710 0.06181 0.06215 Eigenvalues --- 0.15225 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16324 0.25857 0.27124 0.29236 0.30756 Eigenvalues --- 0.31154 0.31919 0.33482 RFO step: Lambda=-1.88296808D-03 EMin= 8.94965564D-03 Quartic linear search produced a step of 0.73894. Iteration 1 RMS(Cart)= 0.04324790 RMS(Int)= 0.00141945 Iteration 2 RMS(Cart)= 0.00132618 RMS(Int)= 0.00072605 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00072605 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01608 -0.03324 -0.10213 -0.01139 -0.11352 1.90255 R2 1.99779 -0.02730 -0.08373 -0.00122 -0.08495 1.91284 R3 2.02362 -0.03578 -0.11052 -0.01622 -0.12674 1.89688 R4 2.25920 0.00846 0.03563 -0.01115 0.02448 2.28367 R5 2.21102 0.02041 0.07380 -0.01874 0.05506 2.26608 R6 2.22243 0.01734 0.06432 -0.01599 0.04833 2.27076 R7 2.92689 0.02850 0.06785 0.03365 0.10150 3.02839 A1 1.91514 0.00638 0.01976 0.02704 0.04524 1.96038 A2 1.91442 0.00639 0.01925 0.02770 0.04532 1.95974 A3 1.90257 -0.00652 -0.02227 -0.02045 -0.04413 1.85843 A4 1.91665 0.00655 0.02086 0.02437 0.04348 1.96013 A5 1.90664 -0.00645 -0.01889 -0.02772 -0.04807 1.85857 A6 1.90830 -0.00655 -0.01767 -0.03174 -0.05090 1.85740 A7 1.86594 -0.00123 -0.01652 0.02287 0.00617 1.87211 A8 1.86407 -0.00131 -0.01791 0.02587 0.00780 1.87187 A9 1.95369 0.00126 0.01581 -0.02030 -0.00467 1.94902 A10 1.86507 -0.00120 -0.01718 0.02443 0.00706 1.87213 A11 1.95459 0.00107 0.01632 -0.02403 -0.00791 1.94668 A12 1.95458 0.00111 0.01627 -0.02295 -0.00687 1.94771 D1 3.14077 -0.00004 -0.00056 0.00095 0.00040 3.14117 D2 -1.04705 0.00000 0.00022 -0.00065 -0.00041 -1.04747 D3 1.04782 -0.00001 0.00048 -0.00212 -0.00160 1.04622 D4 -1.04983 -0.00006 -0.00198 0.00497 0.00293 -1.04690 D5 1.04553 -0.00002 -0.00120 0.00337 0.00212 1.04765 D6 3.14040 -0.00003 -0.00094 0.00191 0.00093 3.14133 D7 1.04806 0.00003 0.00074 -0.00143 -0.00067 1.04739 D8 -3.13976 0.00008 0.00153 -0.00303 -0.00148 -3.14124 D9 -1.04489 0.00006 0.00179 -0.00450 -0.00267 -1.04756 Item Value Threshold Converged? Maximum Force 0.035784 0.000450 NO RMS Force 0.013352 0.000300 NO Maximum Displacement 0.099827 0.001800 NO RMS Displacement 0.043418 0.001200 NO Predicted change in Energy=-1.017921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.578278 1.637212 0.007381 2 1 0 -1.583596 0.230610 -0.807831 3 1 0 -1.578193 0.234539 0.815526 4 1 0 0.733100 -0.463611 0.003418 5 1 0 0.733394 1.270338 -0.992851 6 1 0 0.736748 1.271412 1.001080 7 5 0 0.393467 0.696149 0.003508 8 7 0 -1.209078 0.700563 0.006721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.625770 0.000000 3 H 1.618824 1.623372 0.000000 4 H 3.123450 2.550911 2.547353 0.000000 5 H 2.545366 2.546313 3.112321 1.999783 0.000000 6 H 2.545701 3.120806 2.543322 2.001411 1.993934 7 B 2.184810 2.187185 2.181720 1.208467 1.199156 8 N 1.006787 1.012233 1.003788 2.264369 2.257650 6 7 8 6 H 0.000000 7 B 1.201632 0.000000 8 N 2.258508 1.602554 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 1.079874 -0.856747 -0.374948 2 1 0 1.079266 0.758953 -0.555617 3 1 0 1.075428 0.102457 0.929083 4 1 0 -1.239179 1.059632 0.464948 5 1 0 -1.234079 -0.127217 -1.144554 6 1 0 -1.235526 -0.930126 0.680579 7 5 0 -0.895305 -0.000959 -0.001197 8 7 0 0.707248 -0.000308 0.000927 --------------------------------------------------------------------- Rotational constants (GHZ): 75.6736309 18.5212030 18.5056275 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 41.2630212681 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= 7.84D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_aminoborane_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967785 -0.251778 0.000335 0.000404 Ang= -29.17 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) = -83.2231982556 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0089 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 -0.003167939 0.010817153 -0.000143957 2 1 -0.001589376 -0.003063469 -0.005382623 3 1 -0.004233415 -0.006757406 0.011499616 4 1 -0.001319020 -0.001902050 0.000001569 5 1 -0.000065464 0.002762965 -0.004933219 6 1 -0.000357828 0.002277650 0.004092404 7 5 0.016376940 -0.002981728 0.000824844 8 7 -0.005643899 -0.001153114 -0.005958634 ------------------------------------------------------------------- Cartesian Forces: Max 0.016376940 RMS 0.005662877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014634141 RMS 0.004840485 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.68D-03 DEPred=-1.02D-02 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 8.4853D-01 7.6828D-01 Trust test= 8.52D-01 RLast= 2.56D-01 DXMaxT set to 7.68D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05765 0.05778 0.06676 0.06684 Eigenvalues --- 0.14292 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16318 0.25810 0.27175 0.29192 0.30833 Eigenvalues --- 0.31283 0.32295 0.45244 RFO step: Lambda=-1.92281043D-03 EMin= 8.94965563D-03 Quartic linear search produced a step of -0.04524. Iteration 1 RMS(Cart)= 0.01545043 RMS(Int)= 0.00019529 Iteration 2 RMS(Cart)= 0.00023095 RMS(Int)= 0.00006642 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90255 0.01123 0.00514 0.01617 0.02131 1.92386 R2 1.91284 0.00634 0.00384 0.00369 0.00753 1.92037 R3 1.89688 0.01396 0.00573 0.02419 0.02993 1.92681 R4 2.28367 0.00145 -0.00111 0.01045 0.00935 2.29302 R5 2.26608 0.00540 -0.00249 0.02729 0.02480 2.29087 R6 2.27076 0.00439 -0.00219 0.02345 0.02126 2.29202 R7 3.02839 0.01463 -0.00459 0.05783 0.05323 3.08162 A1 1.96038 0.00193 -0.00205 0.01716 0.01494 1.97532 A2 1.95974 0.00194 -0.00205 0.01713 0.01491 1.97465 A3 1.85843 -0.00241 0.00200 -0.02122 -0.01937 1.83907 A4 1.96013 0.00193 -0.00197 0.01807 0.01599 1.97612 A5 1.85857 -0.00207 0.00217 -0.01889 -0.01683 1.84174 A6 1.85740 -0.00211 0.00230 -0.01930 -0.01712 1.84028 A7 1.87211 0.00083 -0.00028 0.00347 0.00319 1.87530 A8 1.87187 0.00101 -0.00035 0.00528 0.00492 1.87679 A9 1.94902 -0.00095 0.00021 -0.00453 -0.00433 1.94470 A10 1.87213 0.00082 -0.00032 0.00389 0.00356 1.87569 A11 1.94668 -0.00067 0.00036 -0.00333 -0.00298 1.94371 A12 1.94771 -0.00085 0.00031 -0.00389 -0.00359 1.94413 D1 3.14117 0.00004 -0.00002 0.00059 0.00057 -3.14145 D2 -1.04747 -0.00002 0.00002 -0.00037 -0.00035 -1.04782 D3 1.04622 -0.00002 0.00007 -0.00036 -0.00029 1.04592 D4 -1.04690 -0.00001 -0.00013 -0.00005 -0.00016 -1.04707 D5 1.04765 -0.00008 -0.00010 -0.00101 -0.00109 1.04656 D6 3.14133 -0.00007 -0.00004 -0.00100 -0.00102 3.14031 D7 1.04739 0.00009 0.00003 0.00141 0.00142 1.04881 D8 -3.14124 0.00003 0.00007 0.00045 0.00050 -3.14074 D9 -1.04756 0.00004 0.00012 0.00046 0.00056 -1.04700 Item Value Threshold Converged? Maximum Force 0.014634 0.000450 NO RMS Force 0.004840 0.000300 NO Maximum Displacement 0.039607 0.001800 NO RMS Displacement 0.015384 0.001200 NO Predicted change in Energy=-9.774020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.585735 1.648287 0.005148 2 1 0 -1.588851 0.227438 -0.813813 3 1 0 -1.588241 0.225278 0.827659 4 1 0 0.733092 -0.475328 0.003260 5 1 0 0.738964 1.278129 -1.009283 6 1 0 0.740201 1.278291 1.015631 7 5 0 0.414426 0.695493 0.003056 8 7 0 -1.216292 0.699625 0.005296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.639976 0.000000 3 H 1.643620 1.641474 0.000000 4 H 3.144314 2.559865 2.561069 0.000000 5 H 2.563262 2.561422 3.146225 2.024818 0.000000 6 H 2.562802 3.142553 2.562384 2.024877 2.024914 7 B 2.215506 2.213475 2.216247 1.213413 1.212278 8 N 1.018061 1.016219 1.019624 2.276097 2.277512 6 7 8 6 H 0.000000 7 B 1.212885 0.000000 8 N 2.276729 1.630725 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 1.088651 -0.696729 0.642596 2 1 0 1.086744 -0.209256 -0.923254 3 1 0 1.088701 0.906547 0.280663 4 1 0 -1.235757 0.859413 -0.793461 5 1 0 -1.238602 -1.115515 -0.346761 6 1 0 -1.236664 0.258858 1.140307 7 5 0 -0.914012 -0.000219 0.000191 8 7 0 0.716713 -0.000317 -0.000150 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7950233 18.0430500 18.0386401 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 40.7784918682 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: "H:\2ndyearlab\ES_aminoborane_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.836459 0.548029 -0.000345 0.000528 Ang= 66.46 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) = -83.2243890862 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0101 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 0.000003849 0.001008102 0.000152173 2 1 -0.000544824 -0.001290079 -0.002134156 3 1 0.000494100 0.000216433 -0.000172649 4 1 -0.000747787 0.000907142 -0.000023152 5 1 -0.000783636 -0.000214531 0.000430248 6 1 -0.000734266 -0.000318129 -0.000652865 7 5 0.009760442 -0.000470633 0.000346104 8 7 -0.007447878 0.000161694 0.002054298 ------------------------------------------------------------------- Cartesian Forces: Max 0.009760442 RMS 0.002633875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007494828 RMS 0.001575787 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-03 DEPred=-9.77D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 1.2921D+00 2.5350D-01 Trust test= 1.22D+00 RLast= 8.45D-02 DXMaxT set to 7.68D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05805 0.05813 0.06849 0.06863 Eigenvalues --- 0.10946 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16321 0.21522 0.27269 0.29312 0.30978 Eigenvalues --- 0.31637 0.36849 0.44972 RFO step: Lambda=-2.88663728D-04 EMin= 8.94965548D-03 Quartic linear search produced a step of 0.32235. Iteration 1 RMS(Cart)= 0.00859137 RMS(Int)= 0.00010882 Iteration 2 RMS(Cart)= 0.00008591 RMS(Int)= 0.00008023 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92386 0.00094 0.00687 -0.00526 0.00161 1.92547 R2 1.92037 0.00252 0.00243 0.00457 0.00700 1.92738 R3 1.92681 -0.00042 0.00965 -0.01344 -0.00380 1.92301 R4 2.29302 -0.00107 0.00301 -0.00491 -0.00190 2.29112 R5 2.29087 -0.00067 0.00799 -0.00223 0.00576 2.29664 R6 2.29202 -0.00090 0.00685 -0.00340 0.00346 2.29548 R7 3.08162 0.00749 0.01716 0.03055 0.04771 3.12934 A1 1.97532 0.00063 0.00482 0.00554 0.01015 1.98547 A2 1.97465 0.00059 0.00480 0.00592 0.01054 1.98519 A3 1.83907 -0.00060 -0.00624 -0.00484 -0.01123 1.82783 A4 1.97612 0.00061 0.00515 0.00482 0.00978 1.98590 A5 1.84174 -0.00092 -0.00543 -0.00846 -0.01404 1.82769 A6 1.84028 -0.00067 -0.00552 -0.00612 -0.01179 1.82849 A7 1.87530 0.00042 0.00103 0.00391 0.00494 1.88024 A8 1.87679 0.00029 0.00159 0.00113 0.00270 1.87950 A9 1.94470 -0.00033 -0.00139 -0.00234 -0.00374 1.94095 A10 1.87569 0.00038 0.00115 0.00303 0.00418 1.87987 A11 1.94371 -0.00035 -0.00096 -0.00230 -0.00327 1.94044 A12 1.94413 -0.00035 -0.00116 -0.00292 -0.00409 1.94004 D1 -3.14145 -0.00003 0.00018 -0.00077 -0.00059 3.14114 D2 -1.04782 0.00005 -0.00011 0.00106 0.00093 -1.04688 D3 1.04592 0.00006 -0.00009 0.00137 0.00127 1.04719 D4 -1.04707 -0.00004 -0.00005 -0.00081 -0.00086 -1.04792 D5 1.04656 0.00004 -0.00035 0.00102 0.00067 1.04723 D6 3.14031 0.00005 -0.00033 0.00133 0.00100 3.14131 D7 1.04881 -0.00010 0.00046 -0.00230 -0.00184 1.04698 D8 -3.14074 -0.00002 0.00016 -0.00048 -0.00031 -3.14105 D9 -1.04700 -0.00001 0.00018 -0.00016 0.00002 -1.04697 Item Value Threshold Converged? Maximum Force 0.007495 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.031605 0.001800 NO RMS Displacement 0.008559 0.001200 NO Predicted change in Energy=-2.064608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.590533 1.650423 0.006462 2 1 0 -1.595588 0.224725 -0.817384 3 1 0 -1.592673 0.226033 0.827966 4 1 0 0.735799 -0.479131 0.003706 5 1 0 0.740675 1.280844 -1.014484 6 1 0 0.743548 1.280537 1.021015 7 5 0 0.431151 0.694377 0.003982 8 7 0 -1.224815 0.699406 0.005690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646621 0.000000 3 H 1.644312 1.645354 0.000000 4 H 3.153859 2.570013 2.568744 0.000000 5 H 2.571662 2.571450 3.154641 2.033284 0.000000 6 H 2.571783 3.156898 2.570443 2.032586 2.035501 7 B 2.236344 2.236713 2.234762 1.212407 1.215327 8 N 1.018913 1.019924 1.017615 2.287567 2.289536 6 7 8 6 H 0.000000 7 B 1.214714 0.000000 8 N 2.289771 1.655975 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 1.094474 0.184171 0.932074 2 1 0 1.094851 -0.899526 -0.307668 3 1 0 1.093363 0.715100 -0.624163 4 1 0 -1.237774 -0.226608 -1.150882 5 1 0 -1.238634 -0.885700 0.772616 6 1 0 -1.239748 1.111416 0.379182 7 5 0 -0.929863 -0.000110 -0.000307 8 7 0 0.726112 0.000242 0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2720689 17.6716705 17.6671557 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 40.5182027951 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= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_aminoborane_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.872978 0.487760 0.000094 -0.000290 Ang= 58.39 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) = -83.2246376057 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0105 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 0.000237580 -0.000075526 -0.000086386 2 1 0.000522146 0.000483846 0.000743262 3 1 -0.000179135 -0.000513196 0.000815280 4 1 -0.000166856 0.001020087 -0.000014886 5 1 -0.000459808 -0.001053172 0.001904472 6 1 -0.000475054 -0.000913915 -0.001690234 7 5 0.003362235 0.000924145 -0.000264916 8 7 -0.002841107 0.000127731 -0.001406593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362235 RMS 0.001195801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002260641 RMS 0.000785051 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= -2.49D-04 DEPred=-2.06D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 1.2921D+00 1.7136D-01 Trust test= 1.20D+00 RLast= 5.71D-02 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05846 0.05852 0.06966 0.06977 Eigenvalues --- 0.09003 0.16000 0.16000 0.16002 0.16016 Eigenvalues --- 0.16346 0.19626 0.27295 0.29602 0.31062 Eigenvalues --- 0.34088 0.37149 0.44099 RFO step: Lambda=-5.90286531D-05 EMin= 8.94965276D-03 Quartic linear search produced a step of 0.23273. Iteration 1 RMS(Cart)= 0.00369958 RMS(Int)= 0.00001422 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00001387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92547 -0.00016 0.00037 -0.00116 -0.00079 1.92468 R2 1.92738 -0.00101 0.00163 -0.00536 -0.00373 1.92365 R3 1.92301 0.00096 -0.00088 0.00436 0.00347 1.92649 R4 2.29112 -0.00103 -0.00044 -0.00325 -0.00369 2.28742 R5 2.29664 -0.00222 0.00134 -0.00622 -0.00488 2.29175 R6 2.29548 -0.00198 0.00080 -0.00576 -0.00496 2.29052 R7 3.12934 0.00226 0.01110 0.00826 0.01937 3.14871 A1 1.98547 -0.00010 0.00236 -0.00021 0.00212 1.98759 A2 1.98519 -0.00005 0.00245 0.00005 0.00248 1.98767 A3 1.82783 0.00015 -0.00261 0.00059 -0.00204 1.82579 A4 1.98590 -0.00011 0.00228 -0.00071 0.00152 1.98742 A5 1.82769 0.00016 -0.00327 0.00092 -0.00237 1.82532 A6 1.82849 0.00001 -0.00274 -0.00043 -0.00320 1.82529 A7 1.88024 0.00014 0.00115 0.00012 0.00127 1.88150 A8 1.87950 0.00021 0.00063 0.00168 0.00230 1.88180 A9 1.94095 -0.00019 -0.00087 -0.00113 -0.00201 1.93895 A10 1.87987 0.00017 0.00097 0.00091 0.00188 1.88175 A11 1.94044 -0.00015 -0.00076 -0.00095 -0.00171 1.93873 A12 1.94004 -0.00015 -0.00095 -0.00047 -0.00143 1.93861 D1 3.14114 0.00003 -0.00014 0.00068 0.00054 -3.14150 D2 -1.04688 -0.00003 0.00022 -0.00056 -0.00035 -1.04723 D3 1.04719 -0.00001 0.00030 -0.00036 -0.00007 1.04713 D4 -1.04792 0.00006 -0.00020 0.00113 0.00093 -1.04699 D5 1.04723 0.00000 0.00016 -0.00012 0.00004 1.04727 D6 3.14131 0.00001 0.00023 0.00009 0.00032 -3.14155 D7 1.04698 0.00001 -0.00043 0.00055 0.00013 1.04710 D8 -3.14105 -0.00004 -0.00007 -0.00070 -0.00077 3.14137 D9 -1.04697 -0.00003 0.00001 -0.00049 -0.00049 -1.04746 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.011020 0.001800 NO RMS Displacement 0.003700 0.001200 NO Predicted change in Energy=-3.713354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.592811 1.650819 0.005653 2 1 0 -1.597696 0.225682 -0.816826 3 1 0 -1.596446 0.224890 0.829549 4 1 0 0.738643 -0.478036 0.003382 5 1 0 0.743125 1.280209 -1.013006 6 1 0 0.744997 1.279996 1.019142 7 5 0 0.436983 0.694226 0.003679 8 7 0 -1.229232 0.699428 0.005381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645451 0.000000 3 H 1.646843 1.646375 0.000000 4 H 3.157168 2.574188 2.574743 0.000000 5 H 2.575192 2.574870 3.159478 2.030884 0.000000 6 H 2.574881 3.157620 2.575180 2.030391 2.032149 7 B 2.243911 2.243363 2.244364 1.210453 1.212744 8 N 1.018497 1.017951 1.019454 2.293242 2.294474 6 7 8 6 H 0.000000 7 B 1.212091 0.000000 8 N 2.293981 1.666223 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 1.096679 -0.322406 0.894038 2 1 0 1.096447 -0.613242 -0.725507 3 1 0 1.097196 0.935975 -0.168302 4 1 0 -1.240918 0.397300 -1.102303 5 1 0 -1.241554 -1.154804 0.207455 6 1 0 -1.240957 0.757162 0.895943 7 5 0 -0.935871 0.000255 -0.000260 8 7 0 0.730352 -0.000180 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3594747 17.5238385 17.5201881 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 40.4393088340 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= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\2ndyearlab\ES_aminoborane_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963757 -0.266782 -0.000054 0.000178 Ang= -30.95 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) = -83.2246815572 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0105 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 0.000096187 0.000072801 0.000041860 2 1 -0.000086657 -0.000280555 -0.000428299 3 1 0.000348684 0.000354999 -0.000590409 4 1 -0.000033111 0.000318405 -0.000003288 5 1 -0.000267235 -0.000598805 0.001055108 6 1 -0.000183129 -0.000472618 -0.000841389 7 5 0.000724120 0.000769408 -0.000197793 8 7 -0.000598858 -0.000163636 0.000964211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055108 RMS 0.000498468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241372 RMS 0.000358225 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.40D-05 DEPred=-3.71D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.2921D+00 6.8304D-02 Trust test= 1.18D+00 RLast= 2.28D-02 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05863 0.05878 0.06984 0.07001 Eigenvalues --- 0.08153 0.15996 0.16000 0.16007 0.16022 Eigenvalues --- 0.16234 0.18614 0.27072 0.29331 0.29932 Eigenvalues --- 0.31325 0.38769 0.45363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.72523365D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18952 -0.18952 Iteration 1 RMS(Cart)= 0.00136609 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92468 0.00003 -0.00015 0.00066 0.00051 1.92519 R2 1.92365 0.00051 -0.00071 0.00214 0.00143 1.92508 R3 1.92649 -0.00077 0.00066 -0.00254 -0.00188 1.92460 R4 2.28742 -0.00032 -0.00070 -0.00078 -0.00148 2.28594 R5 2.29175 -0.00124 -0.00093 -0.00346 -0.00439 2.28736 R6 2.29052 -0.00098 -0.00094 -0.00275 -0.00369 2.28683 R7 3.14871 0.00024 0.00367 0.00047 0.00414 3.15285 A1 1.98759 -0.00005 0.00040 -0.00035 0.00005 1.98764 A2 1.98767 -0.00006 0.00047 -0.00033 0.00014 1.98781 A3 1.82579 0.00006 -0.00039 0.00025 -0.00014 1.82565 A4 1.98742 -0.00007 0.00029 -0.00039 -0.00010 1.98732 A5 1.82532 0.00006 -0.00045 0.00034 -0.00011 1.82521 A6 1.82529 0.00010 -0.00061 0.00074 0.00014 1.82542 A7 1.88150 0.00012 0.00024 0.00085 0.00109 1.88259 A8 1.88180 0.00008 0.00044 0.00019 0.00062 1.88242 A9 1.93895 -0.00012 -0.00038 -0.00064 -0.00102 1.93792 A10 1.88175 0.00008 0.00036 0.00037 0.00073 1.88248 A11 1.93873 -0.00009 -0.00032 -0.00035 -0.00067 1.93806 A12 1.93861 -0.00006 -0.00027 -0.00034 -0.00061 1.93800 D1 -3.14150 -0.00001 0.00010 -0.00020 -0.00010 3.14159 D2 -1.04723 0.00001 -0.00007 0.00021 0.00015 -1.04708 D3 1.04713 0.00001 -0.00001 0.00022 0.00021 1.04734 D4 -1.04699 -0.00001 0.00018 -0.00032 -0.00015 -1.04714 D5 1.04727 0.00001 0.00001 0.00009 0.00010 1.04737 D6 -3.14155 0.00001 0.00006 0.00010 0.00016 -3.14139 D7 1.04710 -0.00002 0.00002 -0.00028 -0.00026 1.04685 D8 3.14137 0.00000 -0.00015 0.00013 -0.00001 3.14136 D9 -1.04746 0.00000 -0.00009 0.00014 0.00005 -1.04741 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.003788 0.001800 NO RMS Displacement 0.001366 0.001200 NO Predicted change in Energy=-6.596078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.593279 1.651343 0.006009 2 1 0 -1.598489 0.225045 -0.817424 3 1 0 -1.596578 0.225248 0.829192 4 1 0 0.739478 -0.477045 0.003364 5 1 0 0.743258 1.279402 -1.011002 6 1 0 0.745616 1.279387 1.017494 7 5 0 0.437982 0.694448 0.003766 8 7 0 -1.230424 0.699385 0.005554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646934 0.000000 3 H 1.646629 1.646617 0.000000 4 H 3.157815 2.575406 2.575337 0.000000 5 H 2.575278 2.575446 3.157908 2.028315 0.000000 6 H 2.575244 3.158067 2.575371 2.028189 2.028497 7 B 2.245367 2.245419 2.245197 1.209668 1.210421 8 N 1.018767 1.018707 1.018457 2.294452 2.294608 6 7 8 6 H 0.000000 7 B 1.210138 0.000000 8 N 2.294593 1.668414 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 1.096976 0.351767 0.883419 2 1 0 1.097166 -0.940815 -0.137181 3 1 0 1.097045 0.589110 -0.746015 4 1 0 -1.241929 -0.433046 -1.087720 5 1 0 -1.241731 -0.725829 0.919352 6 1 0 -1.241884 1.158814 0.169073 7 5 0 -0.937045 -0.000010 -0.000144 8 7 0 0.731369 0.000007 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4641696 17.4934405 17.4931873 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 40.4306445754 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: "H:\2ndyearlab\ES_aminoborane_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.935083 0.354428 -0.000029 -0.000074 Ang= 41.52 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) = -83.2246885599 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000118391 -0.000219598 -0.000015379 2 1 0.000100349 0.000095647 0.000140591 3 1 0.000023154 -0.000019971 0.000028915 4 1 -0.000007124 -0.000022313 0.000003903 5 1 -0.000068066 -0.000141984 0.000230029 6 1 -0.000051554 -0.000089951 -0.000131684 7 5 -0.000045934 0.000265925 -0.000114152 8 7 -0.000069216 0.000132244 -0.000142222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265925 RMS 0.000118665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278602 RMS 0.000093086 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= -7.00D-06 DEPred=-6.60D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-03 DXNew= 1.2921D+00 2.3688D-02 Trust test= 1.06D+00 RLast= 7.90D-03 DXMaxT set to 7.68D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05893 0.07001 0.07005 Eigenvalues --- 0.07800 0.15802 0.16001 0.16003 0.16028 Eigenvalues --- 0.16079 0.19904 0.23810 0.27454 0.30369 Eigenvalues --- 0.31140 0.42395 0.44149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.57637894D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06159 -0.06023 -0.00136 Iteration 1 RMS(Cart)= 0.00043523 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92519 -0.00025 0.00003 -0.00069 -0.00066 1.92453 R2 1.92508 -0.00019 0.00008 -0.00046 -0.00038 1.92470 R3 1.92460 0.00002 -0.00011 0.00024 0.00013 1.92474 R4 2.28594 0.00002 -0.00010 0.00013 0.00004 2.28598 R5 2.28736 -0.00028 -0.00028 -0.00085 -0.00112 2.28624 R6 2.28683 -0.00017 -0.00023 -0.00050 -0.00073 2.28610 R7 3.15285 -0.00017 0.00028 -0.00128 -0.00100 3.15185 A1 1.98764 0.00000 0.00001 -0.00011 -0.00011 1.98753 A2 1.98781 0.00001 0.00001 -0.00017 -0.00016 1.98765 A3 1.82565 -0.00002 -0.00001 -0.00003 -0.00005 1.82561 A4 1.98732 0.00001 0.00000 0.00003 0.00002 1.98734 A5 1.82521 0.00001 -0.00001 0.00027 0.00026 1.82546 A6 1.82542 -0.00001 0.00000 0.00009 0.00009 1.82552 A7 1.88259 0.00002 0.00007 0.00002 0.00009 1.88268 A8 1.88242 0.00004 0.00004 0.00021 0.00025 1.88267 A9 1.93792 -0.00003 -0.00007 -0.00014 -0.00020 1.93772 A10 1.88248 0.00003 0.00005 0.00018 0.00023 1.88271 A11 1.93806 -0.00003 -0.00004 -0.00016 -0.00020 1.93785 A12 1.93800 -0.00003 -0.00004 -0.00009 -0.00013 1.93787 D1 3.14159 0.00000 -0.00001 0.00004 0.00004 -3.14156 D2 -1.04708 -0.00001 0.00001 -0.00013 -0.00012 -1.04721 D3 1.04734 0.00000 0.00001 -0.00007 -0.00006 1.04728 D4 -1.04714 0.00000 -0.00001 0.00002 0.00001 -1.04713 D5 1.04737 -0.00001 0.00001 -0.00015 -0.00015 1.04722 D6 -3.14139 -0.00001 0.00001 -0.00009 -0.00008 -3.14147 D7 1.04685 0.00001 -0.00002 0.00021 0.00020 1.04705 D8 3.14136 0.00000 0.00000 0.00004 0.00004 3.14140 D9 -1.04741 0.00001 0.00000 0.00010 0.00010 -1.04730 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-4.459583D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0188 -DE/DX = -0.0002 ! ! R2 R(2,8) 1.0187 -DE/DX = -0.0002 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2104 -DE/DX = -0.0003 ! ! R6 R(6,7) 1.2101 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.6684 -DE/DX = -0.0002 ! ! A1 A(4,7,5) 113.8833 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.893 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.6021 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8649 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5766 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.589 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8646 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8547 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0348 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8582 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0425 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0391 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -180.0001 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9935 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.008 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9967 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0099 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9887 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.98 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 179.9866 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.593279 1.651343 0.006009 2 1 0 -1.598489 0.225045 -0.817424 3 1 0 -1.596578 0.225248 0.829192 4 1 0 0.739478 -0.477045 0.003364 5 1 0 0.743258 1.279402 -1.011002 6 1 0 0.745616 1.279387 1.017494 7 5 0 0.437982 0.694448 0.003766 8 7 0 -1.230424 0.699385 0.005554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646934 0.000000 3 H 1.646629 1.646617 0.000000 4 H 3.157815 2.575406 2.575337 0.000000 5 H 2.575278 2.575446 3.157908 2.028315 0.000000 6 H 2.575244 3.158067 2.575371 2.028189 2.028497 7 B 2.245367 2.245419 2.245197 1.209668 1.210421 8 N 1.018767 1.018707 1.018457 2.294452 2.294608 6 7 8 6 H 0.000000 7 B 1.210138 0.000000 8 N 2.294593 1.668414 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 1.096976 0.351767 0.883419 2 1 0 1.097166 -0.940815 -0.137181 3 1 0 1.097045 0.589110 -0.746015 4 1 0 -1.241929 -0.433046 -1.087720 5 1 0 -1.241731 -0.725829 0.919352 6 1 0 -1.241884 1.158814 0.169073 7 5 0 -0.937045 -0.000010 -0.000144 8 7 0 0.731369 0.000007 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4641696 17.4934405 17.4931873 ********************************************************************** 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 -6.67470 -0.94734 -0.54780 -0.54776 Alpha occ. eigenvalues -- -0.50373 -0.34681 -0.26706 -0.26695 Alpha virt. eigenvalues -- 0.02811 0.10577 0.10584 0.18559 0.22055 Alpha virt. eigenvalues -- 0.22069 0.24951 0.45492 0.45504 0.47855 Alpha virt. eigenvalues -- 0.65288 0.65300 0.66867 0.78869 0.80127 Alpha virt. eigenvalues -- 0.80138 0.88734 0.95643 0.95666 0.99933 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44137 1.54882 1.54893 Alpha virt. eigenvalues -- 1.66048 1.76041 1.76077 2.00521 2.08655 Alpha virt. eigenvalues -- 2.18077 2.18114 2.27017 2.27021 2.29420 Alpha virt. eigenvalues -- 2.44287 2.44315 2.44782 2.69131 2.69141 Alpha virt. eigenvalues -- 2.72465 2.90616 2.90639 3.04009 3.16324 Alpha virt. eigenvalues -- 3.21851 3.21899 3.40151 3.40171 3.63703 Alpha virt. eigenvalues -- 4.11322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418992 -0.021355 -0.021366 0.003394 -0.001438 -0.001436 2 H -0.021355 0.419013 -0.021365 -0.001436 -0.001438 0.003396 3 H -0.021366 -0.021365 0.419011 -0.001436 0.003398 -0.001436 4 H 0.003394 -0.001436 -0.001436 0.766497 -0.020041 -0.020042 5 H -0.001438 -0.001438 0.003398 -0.020041 0.766886 -0.020045 6 H -0.001436 0.003396 -0.001436 -0.020042 -0.020045 0.766735 7 B -0.017515 -0.017515 -0.017518 0.417413 0.417273 0.417324 8 N 0.338458 0.338449 0.338475 -0.027530 -0.027536 -0.027529 7 8 1 H -0.017515 0.338458 2 H -0.017515 0.338449 3 H -0.017518 0.338475 4 H 0.417413 -0.027530 5 H 0.417273 -0.027536 6 H 0.417324 -0.027529 7 B 3.582004 0.182724 8 N 0.182724 6.476202 Mulliken charges: 1 1 H 0.302265 2 H 0.302250 3 H 0.302236 4 H -0.116820 5 H -0.117061 6 H -0.116967 7 B 0.035809 8 N -0.591713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315038 8 N 0.315038 Electronic spatial extent (au): = 117.9751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5649 Y= 0.0002 Z= -0.0011 Tot= 5.5649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1064 YY= -15.5759 ZZ= -15.5754 XY= -0.0002 XZ= 0.0019 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3538 YY= 0.1766 ZZ= 0.1772 XY= -0.0002 XZ= 0.0019 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3975 YYY= -1.4433 ZZZ= 0.6656 XYY= 8.1099 XXY= -0.0002 XXZ= -0.0030 XZZ= 8.1084 YZZ= 1.4439 YYZ= -0.6709 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7488 YYYY= -34.3016 ZZZZ= -34.2953 XXXY= -0.0006 XXXZ= 0.0060 YYYX= -0.7121 YYYZ= 0.0031 ZZZX= 0.3362 ZZZY= 0.0036 XXYY= -23.5289 XXZZ= -23.5277 YYZZ= -11.4329 XXYZ= 0.0029 YYXZ= -0.3280 ZZXY= 0.7116 N-N= 4.043064457542D+01 E-N=-2.729476831778D+02 KE= 8.236586803583D+01 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|ES4215|22 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|H,-1.5932792532,1.6513425007,0.00600 87923|H,-1.5984891328,0.225045257,-0.8174243768|H,-1.5965775672,0.2252 475829,0.8291917793|H,0.7394782028,-0.4770449618,0.003364272|H,0.74325 78915,1.2794024033,-1.0110016346|H,0.7456155126,1.2793868298,1.0174936 565|B,0.4379817799,0.6944481544,0.0037663482|N,-1.2304242535,0.6993854 336,0.0055541431||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246886|RM SD=4.338e-009|RMSF=1.187e-004|Dipole=-2.189384,0.0059405,0.0026106|Qua drupole=-0.2630469,0.1324711,0.1305757,-0.0001442,0.001095,0.000685|PG =C01 [X(B1H6N1)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 16:23:23 2018.