Entering Link 1 = C:\G09W\l1.exe PID= 4196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Oct-2012 ****************************************** %chk=H:\Year 3\Computational Labs\Module 2\NH3BH3Optimisation.chk ------------------------------------------ # opt b3lyp/3-21g geom=connectivity nosymm ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 5.22812 -0.088 0.2375 H 5.22789 -1.65527 -0.66742 H 5.22784 -1.65532 1.14236 H 7.51898 -2.17761 0.23756 H 7.5185 -0.61039 -0.66748 H 7.51852 -0.61031 1.14242 B 7.12348 -1.13293 0.2375 N 5.62323 -1.13293 0.2375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.117 estimate D2E/DX2 ! ! R5 R(5,7) 1.1172 estimate D2E/DX2 ! ! R6 R(6,7) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5002 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1957 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7359 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1987 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7071 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7282 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9967 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0088 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9984 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9958 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.992 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9866 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.228116 -0.088001 0.237502 2 1 0 5.227894 -1.655274 -0.667420 3 1 0 5.227835 -1.655319 1.142365 4 1 0 7.518980 -2.177611 0.237562 5 1 0 7.518502 -0.610390 -0.667476 6 1 0 7.518520 -0.610308 1.142423 7 5 0 7.123480 -1.132932 0.237502 8 7 0 5.623230 -1.132932 0.237502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 B 2.164321 2.164479 2.164517 1.117038 1.117174 8 N 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 B 1.117173 0.000000 8 N 2.164288 1.500250 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274192595 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1053798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7275755114 A.U. after 11 cycles Convg = 0.8272D-08 -V/T = 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.35941 -6.57967 -0.93041 -0.53189 -0.53189 Alpha occ. eigenvalues -- -0.52331 -0.36500 -0.25476 -0.25475 Alpha virt. eigenvalues -- 0.01494 0.08232 0.08232 0.23579 0.26591 Alpha virt. eigenvalues -- 0.26595 0.40663 0.48674 0.48674 0.57699 Alpha virt. eigenvalues -- 0.78980 0.88084 0.91088 0.91091 1.15436 Alpha virt. eigenvalues -- 1.15441 1.25621 1.30371 1.30373 1.36073 Alpha virt. eigenvalues -- 2.46138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.458537 -0.021954 -0.021953 0.003872 -0.003827 -0.003829 2 H -0.021954 0.458580 -0.021955 -0.003823 -0.003827 0.003875 3 H -0.021953 -0.021955 0.458574 -0.003823 0.003875 -0.003825 4 H 0.003872 -0.003823 -0.003823 0.636630 -0.026154 -0.026155 5 H -0.003827 -0.003827 0.003875 -0.026154 0.636779 -0.026151 6 H -0.003829 0.003875 -0.003825 -0.026155 -0.026151 0.636773 7 B -0.038555 -0.038536 -0.038530 0.434050 0.434017 0.434019 8 N 0.299552 0.299516 0.299515 -0.023566 -0.023591 -0.023590 7 8 1 H -0.038555 0.299552 2 H -0.038536 0.299516 3 H -0.038530 0.299515 4 H 0.434050 -0.023566 5 H 0.434017 -0.023591 6 H 0.434019 -0.023590 7 B 3.992235 0.156835 8 N 0.156835 6.690926 Mulliken atomic charges: 1 1 H 0.328156 2 H 0.328123 3 H 0.328123 4 H 0.008969 5 H 0.008878 6 H 0.008882 7 B -0.335535 8 N -0.675595 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.308807 8 N 0.308807 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2794.4350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9188 Y= -0.0002 Z= -0.0001 Tot= 5.9188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.6720 YY= -15.1916 ZZ= -15.1924 XY= 6.7037 XZ= -1.4062 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3200 YY= 25.1604 ZZ= 25.1596 XY= 6.7037 XZ= -1.4062 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1025.3134 YYY= 53.4330 ZZZ= -10.8247 XYY= -110.9539 XXY= 102.7080 XXZ= -21.5373 XZZ= -103.6978 YZZ= 15.4095 YYZ= -3.6080 XYZ= 1.5925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10260.5798 YYYY= -156.6972 ZZZZ= -36.6943 XXXY= 1161.4583 XXXZ= -243.5280 YYYX= 369.9294 YYYZ= 12.6902 ZZZX= -73.7268 ZZZY= 10.9795 XXYY= -836.2474 XXZZ= -725.0410 YYZZ= -26.7900 XXYZ= 24.3954 YYXZ= -26.3517 ZZXY= 107.4314 N-N= 4.172741925952D+01 E-N=-2.745381413507D+02 KE= 8.196327052970D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.013342293 -0.049612734 0.000000899 2 1 0.013370389 0.024789482 0.042966055 3 1 0.013374768 0.024792267 -0.042960563 4 1 0.013006648 -0.053942023 0.000001544 5 1 0.012965602 0.026933277 -0.046637474 6 1 0.012965964 0.026938807 0.046635688 7 5 0.023321474 0.000091068 0.000002111 8 7 -0.102347137 0.000009856 -0.000008259 ------------------------------------------------------------------- Cartesian Forces: Max 0.102347137 RMS 0.034249680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062259688 RMS 0.027554826 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-5.73341095D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.06209430 RMS(Int)= 0.00091599 Iteration 2 RMS(Cart)= 0.00130710 RMS(Int)= 0.00015777 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00015777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05112 0.00000 -0.10318 -0.10318 2.00790 R2 2.11110 -0.05113 0.00000 -0.10319 -0.10319 2.00791 R3 2.11109 -0.05113 0.00000 -0.10319 -0.10319 2.00790 R4 2.11090 0.05506 0.00000 0.11109 0.11109 2.22198 R5 2.11115 0.05496 0.00000 0.11094 0.11094 2.22209 R6 2.11115 0.05496 0.00000 0.11094 0.11094 2.22209 R7 2.83506 0.06226 0.00000 0.12402 0.12402 2.95909 A1 1.88840 0.00730 0.00000 0.02549 0.02518 1.91358 A2 1.88837 0.00731 0.00000 0.02550 0.02519 1.91356 A3 1.93271 -0.00702 0.00000 -0.02450 -0.02480 1.90790 A4 1.88842 0.00729 0.00000 0.02545 0.02515 1.91357 A5 1.93220 -0.00697 0.00000 -0.02433 -0.02463 1.90757 A6 1.93222 -0.00697 0.00000 -0.02433 -0.02464 1.90759 A7 1.88829 -0.00533 0.00000 -0.01860 -0.01874 1.86955 A8 1.88831 -0.00533 0.00000 -0.01860 -0.01875 1.86956 A9 1.93230 0.00512 0.00000 0.01787 0.01771 1.95002 A10 1.88832 -0.00533 0.00000 -0.01862 -0.01876 1.86956 A11 1.93251 0.00509 0.00000 0.01778 0.01762 1.95014 A12 1.93257 0.00509 0.00000 0.01776 0.01760 1.95017 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04735 0.00001 0.00000 0.00003 0.00004 -1.04731 D3 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D4 -1.04715 0.00000 0.00000 -0.00003 -0.00003 -1.04718 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04715 D6 -3.14152 -0.00001 0.00000 -0.00005 -0.00005 -3.14157 D7 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D8 3.14136 0.00001 0.00000 0.00006 0.00006 3.14142 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04730 Item Value Threshold Converged? Maximum Force 0.062260 0.000450 NO RMS Force 0.027555 0.000300 NO Maximum Displacement 0.122669 0.001800 NO RMS Displacement 0.061599 0.001200 NO Predicted change in Energy=-2.957717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.198801 -0.145867 0.237500 2 1 0 5.198705 -1.626361 -0.617305 3 1 0 5.198663 -1.626401 1.092253 4 1 0 7.546972 -2.242525 0.237563 5 1 0 7.546602 -0.577952 -0.723623 6 1 0 7.546611 -0.577863 1.198571 7 5 0 7.158043 -1.132887 0.237502 8 7 0 5.592162 -1.132909 0.237497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.709548 0.000000 3 H 1.709557 1.709557 0.000000 4 H 3.147996 2.573871 2.573841 0.000000 5 H 2.573446 2.573535 3.147930 1.922155 0.000000 6 H 2.573420 3.147922 2.573634 1.922143 1.922194 7 B 2.193818 2.193904 2.193929 1.175823 1.175879 8 N 1.062537 1.062539 1.062536 2.247783 2.247568 6 7 8 6 H 0.000000 7 B 1.175879 0.000000 8 N 2.247579 1.565881 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.7795422 18.8417340 18.8416400 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0919351131 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1053798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7580416168 A.U. after 10 cycles Convg = 0.7311D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009069241 -0.020122680 0.000000900 2 1 0.009069267 0.010049360 0.017426216 3 1 0.009070782 0.010050846 -0.017422962 4 1 0.001106320 -0.019441504 0.000000081 5 1 0.001098569 0.009709004 -0.016812172 6 1 0.001098142 0.009711094 0.016811522 7 5 0.026945311 0.000029883 0.000001613 8 7 -0.057457631 0.000013998 -0.000005198 ------------------------------------------------------------------- Cartesian Forces: Max 0.057457631 RMS 0.016613036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030248341 RMS 0.011406105 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= -3.05D-02 DEPred=-2.96D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05748 0.05749 0.06178 0.06180 Eigenvalues --- 0.15194 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16307 0.28709 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32070 0.34278 RFO step: Lambda=-2.65024350D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70126. Iteration 1 RMS(Cart)= 0.04318386 RMS(Int)= 0.00185731 Iteration 2 RMS(Cart)= 0.00181622 RMS(Int)= 0.00085365 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00085364 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00790 -0.02205 -0.07236 -0.01322 -0.08558 1.92233 R2 2.00791 -0.02204 -0.07236 -0.01319 -0.08555 1.92236 R3 2.00790 -0.02204 -0.07236 -0.01318 -0.08554 1.92236 R4 2.22198 0.01871 0.07790 -0.01240 0.06550 2.28748 R5 2.22209 0.01869 0.07780 -0.01236 0.06544 2.28753 R6 2.22209 0.01869 0.07780 -0.01236 0.06544 2.28753 R7 2.95909 0.03025 0.08697 0.03354 0.12052 3.07960 A1 1.91358 0.00598 0.01766 0.03424 0.04995 1.96353 A2 1.91356 0.00598 0.01767 0.03425 0.04996 1.96352 A3 1.90790 -0.00603 -0.01739 -0.03445 -0.05354 1.85436 A4 1.91357 0.00597 0.01763 0.03422 0.04991 1.96348 A5 1.90757 -0.00601 -0.01727 -0.03445 -0.05342 1.85415 A6 1.90759 -0.00601 -0.01728 -0.03445 -0.05343 1.85416 A7 1.86955 0.00098 -0.01314 0.03175 0.01837 1.88792 A8 1.86956 0.00098 -0.01315 0.03174 0.01836 1.88792 A9 1.95002 -0.00090 0.01242 -0.02941 -0.01724 1.93278 A10 1.86956 0.00097 -0.01316 0.03164 0.01824 1.88781 A11 1.95014 -0.00090 0.01236 -0.02934 -0.01723 1.93291 A12 1.95017 -0.00091 0.01234 -0.02935 -0.01725 1.93292 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04731 0.00000 0.00002 0.00005 0.00008 -1.04724 D3 1.04715 0.00000 -0.00001 -0.00002 -0.00003 1.04712 D4 -1.04718 0.00000 -0.00002 0.00000 -0.00002 -1.04720 D5 1.04715 0.00000 0.00000 0.00005 0.00006 1.04721 D6 -3.14157 0.00000 -0.00003 -0.00002 -0.00005 3.14157 D7 1.04708 0.00000 0.00001 0.00000 0.00001 1.04709 D8 3.14142 0.00000 0.00004 0.00005 0.00009 3.14150 D9 -1.04730 0.00000 0.00000 -0.00002 -0.00002 -1.04733 Item Value Threshold Converged? Maximum Force 0.030248 0.000450 NO RMS Force 0.011406 0.000300 NO Maximum Displacement 0.099135 0.001800 NO RMS Displacement 0.043429 0.001200 NO Predicted change in Energy=-7.277349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.206410 -0.181569 0.237497 2 1 0 5.206323 -1.608552 -0.586359 3 1 0 5.206299 -1.608573 1.061317 4 1 0 7.535025 -2.294985 0.237556 5 1 0 7.534753 -0.551716 -0.769016 6 1 0 7.534746 -0.551629 1.243972 7 5 0 7.196328 -1.132850 0.237502 8 7 0 5.566673 -1.132890 0.237490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647731 0.000000 3 H 1.647732 1.647677 0.000000 4 H 3.144674 2.563763 2.563729 0.000000 5 H 2.563447 2.563563 3.144641 2.013001 0.000000 6 H 2.563413 3.144639 2.563622 2.012998 2.012988 7 B 2.205609 2.205711 2.205720 1.210484 1.210507 8 N 1.017251 1.017268 1.017268 2.285799 2.285642 6 7 8 6 H 0.000000 7 B 1.210506 0.000000 8 N 2.285647 1.629656 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.1018130 18.0415785 18.0414799 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8026524044 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1053798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7654842574 A.U. after 10 cycles Convg = 0.7766D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001615012 0.010268122 -0.000000105 2 1 -0.001619779 -0.005128228 -0.008891672 3 1 -0.001619290 -0.005127896 0.008891218 4 1 -0.000478172 -0.001339348 -0.000000243 5 1 -0.000472147 0.000669553 -0.001153562 6 1 -0.000472467 0.000669585 0.001153681 7 5 0.014544551 -0.000003968 0.000000328 8 7 -0.008267684 -0.000007819 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.014544551 RMS 0.005041179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013121765 RMS 0.004295408 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.44D-03 DEPred=-7.28D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.4853D-01 7.7823D-01 Trust test= 1.02D+00 RLast= 2.59D-01 DXMaxT set to 7.78D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05923 0.05923 0.06718 0.06719 Eigenvalues --- 0.13469 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16308 0.25265 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32758 0.43561 RFO step: Lambda=-1.56927534D-03 EMin= 8.94965558D-03 Quartic linear search produced a step of -0.01747. Iteration 1 RMS(Cart)= 0.01365000 RMS(Int)= 0.00012928 Iteration 2 RMS(Cart)= 0.00016976 RMS(Int)= 0.00003732 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92233 0.01017 0.00150 0.01971 0.02120 1.94353 R2 1.92236 0.01017 0.00149 0.01971 0.02121 1.94356 R3 1.92236 0.01017 0.00149 0.01971 0.02120 1.94356 R4 2.28748 0.00115 -0.00114 0.01360 0.01245 2.29994 R5 2.28753 0.00115 -0.00114 0.01358 0.01244 2.29997 R6 2.28753 0.00115 -0.00114 0.01358 0.01244 2.29997 R7 3.07960 0.01312 -0.00211 0.05380 0.05169 3.13129 A1 1.96353 0.00094 -0.00087 0.01034 0.00942 1.97294 A2 1.96352 0.00094 -0.00087 0.01035 0.00942 1.97294 A3 1.85436 -0.00108 0.00094 -0.01186 -0.01097 1.84339 A4 1.96348 0.00093 -0.00087 0.01027 0.00935 1.97283 A5 1.85415 -0.00108 0.00093 -0.01182 -0.01093 1.84322 A6 1.85416 -0.00108 0.00093 -0.01182 -0.01093 1.84322 A7 1.88792 0.00204 -0.00032 0.01249 0.01211 1.90003 A8 1.88792 0.00204 -0.00032 0.01249 0.01211 1.90003 A9 1.93278 -0.00195 0.00030 -0.01197 -0.01174 1.92104 A10 1.88781 0.00204 -0.00032 0.01252 0.01214 1.89994 A11 1.93291 -0.00195 0.00030 -0.01194 -0.01170 1.92120 A12 1.93292 -0.00195 0.00030 -0.01195 -0.01171 1.92121 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D3 1.04712 0.00000 0.00000 0.00003 0.00003 1.04715 D4 -1.04720 0.00000 0.00000 0.00003 0.00003 -1.04717 D5 1.04721 0.00000 0.00000 0.00002 0.00001 1.04722 D6 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D7 1.04709 0.00000 0.00000 -0.00001 -0.00001 1.04708 D8 3.14150 0.00000 0.00000 -0.00002 -0.00003 3.14148 D9 -1.04733 0.00000 0.00000 0.00001 0.00001 -1.04732 Item Value Threshold Converged? Maximum Force 0.013122 0.000450 NO RMS Force 0.004295 0.000300 NO Maximum Displacement 0.028430 0.001800 NO RMS Displacement 0.013594 0.001200 NO Predicted change in Energy=-7.905122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.201433 -0.166883 0.237491 2 1 0 5.201325 -1.615906 -0.599090 3 1 0 5.201308 -1.615915 1.074054 4 1 0 7.539084 -2.304976 0.237550 5 1 0 7.538842 -0.546705 -0.777636 6 1 0 7.538829 -0.546625 1.252598 7 5 0 7.211373 -1.132851 0.237502 8 7 0 5.554364 -1.132903 0.237488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.673181 0.000000 3 H 1.673179 1.673144 0.000000 4 H 3.167973 2.576801 2.576769 0.000000 5 H 2.576477 2.576637 3.167970 2.030300 0.000000 6 H 2.576445 3.167970 2.576676 2.030300 2.030234 7 B 2.230012 2.230139 2.230141 1.217075 1.217090 8 N 1.028472 1.028489 1.028489 2.304966 2.304835 6 7 8 6 H 0.000000 7 B 1.217090 0.000000 8 N 2.304837 1.657009 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 72.4486896 17.6043860 17.6042257 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3491459200 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1053798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7664108001 A.U. after 10 cycles Convg = 0.7977D-08 -V/T = 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000479161 0.000204125 -0.000000268 2 1 0.000477187 -0.000097177 -0.000174349 3 1 0.000477263 -0.000097206 0.000174693 4 1 -0.000893364 0.001783801 -0.000000196 5 1 -0.000888465 -0.000892242 0.001545988 6 1 -0.000888565 -0.000892530 -0.001545775 7 5 0.008577075 -0.000005387 0.000000007 8 7 -0.007340292 -0.000003385 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.008577075 RMS 0.002416815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005906680 RMS 0.001325548 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.27D-04 DEPred=-7.91D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 7.72D-02 DXNew= 1.3088D+00 2.3164D-01 Trust test= 1.17D+00 RLast= 7.72D-02 DXMaxT set to 7.78D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.06041 0.06042 0.06826 0.06827 Eigenvalues --- 0.10715 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16263 0.22159 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.36965 0.44368 RFO step: Lambda=-2.02892219D-04 EMin= 8.94965547D-03 Quartic linear search produced a step of 0.24653. Iteration 1 RMS(Cart)= 0.00563282 RMS(Int)= 0.00004545 Iteration 2 RMS(Cart)= 0.00003614 RMS(Int)= 0.00003346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94353 0.00003 0.00523 -0.00581 -0.00058 1.94295 R2 1.94356 0.00002 0.00523 -0.00582 -0.00059 1.94297 R3 1.94356 0.00002 0.00523 -0.00582 -0.00059 1.94297 R4 2.29994 -0.00196 0.00307 -0.00507 -0.00200 2.29794 R5 2.29997 -0.00196 0.00307 -0.00507 -0.00200 2.29796 R6 2.29997 -0.00196 0.00307 -0.00507 -0.00200 2.29796 R7 3.13129 0.00591 0.01274 0.02487 0.03761 3.16890 A1 1.97294 0.00043 0.00232 0.00442 0.00667 1.97961 A2 1.97294 0.00043 0.00232 0.00442 0.00667 1.97961 A3 1.84339 -0.00051 -0.00270 -0.00522 -0.00798 1.83541 A4 1.97283 0.00043 0.00230 0.00438 0.00662 1.97944 A5 1.84322 -0.00051 -0.00269 -0.00521 -0.00796 1.83526 A6 1.84322 -0.00051 -0.00270 -0.00521 -0.00796 1.83526 A7 1.90003 0.00050 0.00298 0.00325 0.00620 1.90623 A8 1.90003 0.00050 0.00298 0.00326 0.00620 1.90623 A9 1.92104 -0.00049 -0.00289 -0.00320 -0.00613 1.91492 A10 1.89994 0.00050 0.00299 0.00327 0.00623 1.90617 A11 1.92120 -0.00049 -0.00289 -0.00319 -0.00611 1.91510 A12 1.92121 -0.00049 -0.00289 -0.00319 -0.00611 1.91509 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D3 1.04715 0.00000 0.00001 0.00002 0.00003 1.04718 D4 -1.04717 0.00000 0.00001 0.00003 0.00003 -1.04714 D5 1.04722 0.00000 0.00000 0.00002 0.00002 1.04724 D6 -3.14157 0.00000 0.00001 0.00004 0.00005 -3.14152 D7 1.04708 0.00000 0.00000 0.00000 0.00000 1.04708 D8 3.14148 0.00000 -0.00001 -0.00001 -0.00001 3.14146 D9 -1.04732 0.00000 0.00000 0.00001 0.00001 -1.04730 Item Value Threshold Converged? Maximum Force 0.005907 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.021361 0.001800 NO RMS Displacement 0.005619 0.001200 NO Predicted change in Energy=-1.328791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.198860 -0.165041 0.237481 2 1 0 5.198740 -1.616836 -0.600689 3 1 0 5.198728 -1.616829 1.075664 4 1 0 7.540754 -2.306533 0.237542 5 1 0 7.540525 -0.545912 -0.778963 6 1 0 7.540508 -0.545845 1.253933 7 5 0 7.222677 -1.132855 0.237502 8 7 0 5.545765 -1.132913 0.237488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676377 0.000000 3 H 1.676377 1.676353 0.000000 4 H 3.173398 2.581345 2.581323 0.000000 5 H 2.581010 2.581205 3.173408 2.032995 0.000000 6 H 2.580988 3.173408 2.581225 2.032996 2.032895 7 B 2.243322 2.243461 2.243461 1.216016 1.216030 8 N 1.028163 1.028177 1.028177 2.314598 2.314478 6 7 8 6 H 0.000000 7 B 1.216030 0.000000 8 N 2.314478 1.676911 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 72.2230160 17.3330351 17.3328409 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1783579400 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1053798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7665848444 A.U. after 9 cycles Convg = 0.7261D-08 -V/T = 2.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000187133 -0.000168766 -0.000000107 2 1 0.000185694 0.000087692 0.000148003 3 1 0.000185726 0.000087904 -0.000148097 4 1 -0.000524251 0.001628649 -0.000000075 5 1 -0.000520766 -0.000816476 0.001409665 6 1 -0.000520695 -0.000816728 -0.001409528 7 5 0.003140035 -0.000001495 -0.000000063 8 7 -0.002132876 -0.000000781 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003140035 RMS 0.000986956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001710268 RMS 0.000641497 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.74D-04 DEPred=-1.33D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.3088D+00 1.3345D-01 Trust test= 1.31D+00 RLast= 4.45D-02 DXMaxT set to 7.78D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.06104 0.06105 0.06904 0.06905 Eigenvalues --- 0.09078 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16236 0.20543 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32814 0.46123 RFO step: Lambda=-2.30995476D-05 EMin= 8.94965453D-03 Quartic linear search produced a step of 0.43284. Iteration 1 RMS(Cart)= 0.00262178 RMS(Int)= 0.00001324 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00001264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94295 -0.00022 -0.00025 -0.00021 -0.00047 1.94248 R2 1.94297 -0.00022 -0.00026 -0.00022 -0.00047 1.94250 R3 1.94297 -0.00022 -0.00025 -0.00022 -0.00047 1.94250 R4 2.29794 -0.00171 -0.00087 -0.00470 -0.00556 2.29237 R5 2.29796 -0.00171 -0.00087 -0.00469 -0.00556 2.29240 R6 2.29796 -0.00171 -0.00087 -0.00469 -0.00556 2.29240 R7 3.16890 0.00157 0.01628 -0.00035 0.01593 3.18483 A1 1.97961 0.00009 0.00289 -0.00042 0.00243 1.98205 A2 1.97961 0.00009 0.00289 -0.00043 0.00243 1.98205 A3 1.83541 -0.00011 -0.00345 0.00050 -0.00297 1.83244 A4 1.97944 0.00009 0.00286 -0.00040 0.00244 1.98188 A5 1.83526 -0.00011 -0.00345 0.00051 -0.00296 1.83230 A6 1.83526 -0.00011 -0.00345 0.00051 -0.00296 1.83230 A7 1.90623 0.00011 0.00268 -0.00035 0.00233 1.90855 A8 1.90623 0.00011 0.00269 -0.00035 0.00233 1.90855 A9 1.91492 -0.00011 -0.00265 0.00035 -0.00232 1.91260 A10 1.90617 0.00011 0.00270 -0.00034 0.00234 1.90851 A11 1.91510 -0.00011 -0.00264 0.00034 -0.00231 1.91278 A12 1.91509 -0.00011 -0.00265 0.00034 -0.00231 1.91278 D1 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D2 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D3 1.04718 0.00000 0.00001 0.00001 0.00002 1.04721 D4 -1.04714 0.00000 0.00001 0.00000 0.00001 -1.04712 D5 1.04724 0.00000 0.00001 0.00000 0.00001 1.04725 D6 -3.14152 0.00000 0.00002 0.00000 0.00002 -3.14150 D7 1.04708 0.00000 0.00000 0.00002 0.00002 1.04710 D8 3.14146 0.00000 -0.00001 0.00002 0.00001 3.14148 D9 -1.04730 0.00000 0.00001 0.00002 0.00003 -1.04727 Item Value Threshold Converged? Maximum Force 0.001710 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.009322 0.001800 NO RMS Displacement 0.002623 0.001200 NO Predicted change in Energy=-2.730186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.197688 -0.164478 0.237471 2 1 0 5.197572 -1.617126 -0.601177 3 1 0 5.197560 -1.617102 1.076162 4 1 0 7.541438 -2.304626 0.237534 5 1 0 7.541219 -0.546857 -0.777309 6 1 0 7.541201 -0.546805 1.252288 7 5 0 7.227610 -1.132852 0.237502 8 7 0 5.542271 -1.132917 0.237488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.677355 0.000000 3 H 1.677355 1.677339 0.000000 4 H 3.173861 2.582596 2.582586 0.000000 5 H 2.582272 2.582476 3.173880 2.029694 0.000000 6 H 2.582263 3.173881 2.582482 2.029694 2.029597 7 B 2.249073 2.249213 2.249211 1.213071 1.213088 8 N 1.027916 1.027928 1.027928 2.317233 2.317126 6 7 8 6 H 0.000000 7 B 1.213088 0.000000 8 N 2.317125 1.685339 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 72.3284347 17.2253025 17.2251265 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1270976739 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1053798. SCF Done: E(RB3LYP) = -82.7666169890 A.U. after 7 cycles Convg = 0.7262D-08 -V/T = 2.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000065100 -0.000213376 -0.000000036 2 1 0.000063353 0.000108766 0.000186009 3 1 0.000063244 0.000108755 -0.000185896 4 1 -0.000141366 0.000500068 -0.000000009 5 1 -0.000139311 -0.000253174 0.000433208 6 1 -0.000139266 -0.000253278 -0.000433172 7 5 0.000321876 0.000000509 -0.000000053 8 7 -0.000093630 0.000001731 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500068 RMS 0.000211678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000520709 RMS 0.000186430 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.21D-05 DEPred=-2.73D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.3088D+00 6.1748D-02 Trust test= 1.18D+00 RLast= 2.06D-02 DXMaxT set to 7.78D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.06127 0.06128 0.06933 0.06934 Eigenvalues --- 0.08651 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16272 0.19939 0.27029 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.79803314D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14878 -0.14878 Iteration 1 RMS(Cart)= 0.00065526 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.94248 -0.00022 -0.00007 -0.00032 -0.00039 1.94209 R2 1.94250 -0.00022 -0.00007 -0.00032 -0.00039 1.94211 R3 1.94250 -0.00022 -0.00007 -0.00032 -0.00039 1.94211 R4 2.29237 -0.00052 -0.00083 -0.00118 -0.00201 2.29037 R5 2.29240 -0.00052 -0.00083 -0.00118 -0.00201 2.29040 R6 2.29240 -0.00052 -0.00083 -0.00118 -0.00201 2.29040 R7 3.18483 -0.00010 0.00237 -0.00221 0.00016 3.18499 A1 1.98205 0.00001 0.00036 -0.00035 0.00001 1.98206 A2 1.98205 0.00001 0.00036 -0.00035 0.00001 1.98206 A3 1.83244 -0.00001 -0.00044 0.00042 -0.00002 1.83242 A4 1.98188 0.00001 0.00036 -0.00033 0.00003 1.98191 A5 1.83230 -0.00001 -0.00044 0.00042 -0.00002 1.83228 A6 1.83230 -0.00001 -0.00044 0.00042 -0.00002 1.83228 A7 1.90855 -0.00001 0.00035 -0.00039 -0.00005 1.90851 A8 1.90855 -0.00001 0.00035 -0.00039 -0.00005 1.90851 A9 1.91260 0.00001 -0.00034 0.00039 0.00005 1.91265 A10 1.90851 -0.00001 0.00035 -0.00040 -0.00005 1.90847 A11 1.91278 0.00001 -0.00034 0.00039 0.00005 1.91283 A12 1.91278 0.00001 -0.00034 0.00039 0.00005 1.91283 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04722 D3 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D4 -1.04712 0.00000 0.00000 -0.00001 0.00000 -1.04713 D5 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D6 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D7 1.04710 0.00000 0.00000 0.00001 0.00001 1.04711 D8 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D9 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04726 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.001934 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-1.690730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.197768 -0.164689 0.237469 2 1 0 5.197657 -1.617022 -0.600993 3 1 0 5.197644 -1.616995 1.075980 4 1 0 7.541287 -2.303602 0.237532 5 1 0 7.541068 -0.547370 -0.776430 6 1 0 7.541051 -0.547321 1.251410 7 5 0 7.227754 -1.132849 0.237501 8 7 0 5.542330 -1.132916 0.237488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676989 0.000000 3 H 1.676989 1.676973 0.000000 4 H 3.172859 2.582077 2.582070 0.000000 5 H 2.581761 2.581958 3.172878 2.027923 0.000000 6 H 2.581755 3.172878 2.581963 2.027923 2.027840 7 B 2.249039 2.249176 2.249175 1.212009 1.212027 8 N 1.027709 1.027721 1.027721 2.316536 2.316430 6 7 8 6 H 0.000000 7 B 1.212027 0.000000 8 N 2.316429 1.685424 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 72.4161019 17.2277755 17.2276226 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1372400256 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1053798. SCF Done: E(RB3LYP) = -82.7666188817 A.U. after 6 cycles Convg = 0.8723D-08 -V/T = 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024534 -0.000052405 -0.000000012 2 1 0.000022671 0.000028382 0.000046686 3 1 0.000022654 0.000028450 -0.000046711 4 1 -0.000025912 0.000051468 -0.000000010 5 1 -0.000023775 -0.000028594 0.000045644 6 1 -0.000023754 -0.000028640 -0.000045631 7 5 -0.000012637 -0.000000008 -0.000000011 8 7 0.000016218 0.000001346 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052405 RMS 0.000029601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000086077 RMS 0.000031997 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.89D-06 DEPred=-1.69D-06 R= 1.12D+00 SS= 1.41D+00 RLast= 3.54D-03 DXNew= 1.3088D+00 1.0635D-02 Trust test= 1.12D+00 RLast= 3.54D-03 DXMaxT set to 7.78D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.06127 0.06128 0.06933 0.06934 Eigenvalues --- 0.08466 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16266 0.21109 0.23478 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.43600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.50683338D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21680 -0.24989 0.03309 Iteration 1 RMS(Cart)= 0.00019226 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.94209 -0.00006 -0.00007 -0.00006 -0.00013 1.94196 R2 1.94211 -0.00006 -0.00007 -0.00006 -0.00013 1.94198 R3 1.94211 -0.00006 -0.00007 -0.00006 -0.00013 1.94198 R4 2.29037 -0.00006 -0.00025 0.00002 -0.00024 2.29013 R5 2.29040 -0.00006 -0.00025 0.00002 -0.00024 2.29016 R6 2.29040 -0.00006 -0.00025 0.00002 -0.00024 2.29016 R7 3.18499 -0.00009 -0.00049 -0.00004 -0.00053 3.18446 A1 1.98206 0.00001 -0.00008 0.00010 0.00002 1.98208 A2 1.98206 0.00001 -0.00008 0.00010 0.00002 1.98208 A3 1.83242 -0.00001 0.00009 -0.00012 -0.00003 1.83239 A4 1.98191 0.00001 -0.00007 0.00011 0.00003 1.98194 A5 1.83228 -0.00001 0.00009 -0.00012 -0.00003 1.83225 A6 1.83228 -0.00001 0.00009 -0.00012 -0.00003 1.83225 A7 1.90851 0.00000 -0.00009 0.00008 -0.00001 1.90850 A8 1.90851 0.00000 -0.00009 0.00008 -0.00001 1.90850 A9 1.91265 0.00000 0.00009 -0.00008 0.00001 1.91266 A10 1.90847 0.00000 -0.00009 0.00008 -0.00001 1.90846 A11 1.91283 0.00000 0.00009 -0.00008 0.00001 1.91283 A12 1.91283 0.00000 0.00009 -0.00008 0.00001 1.91283 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D3 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D4 -1.04713 0.00000 0.00000 0.00000 0.00000 -1.04713 D5 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D6 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14151 D7 1.04711 0.00000 0.00000 0.00000 0.00001 1.04712 D8 3.14149 0.00000 0.00000 0.00000 0.00001 3.14150 D9 -1.04726 0.00000 0.00000 0.00000 0.00001 -1.04726 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-5.461725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0277 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.0277 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.0277 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.212 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.212 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.212 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6854 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.5634 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.5634 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.99 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.555 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.9821 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.982 -DE/DX = 0.0 ! ! A7 A(1,8,2) 109.3494 -DE/DX = 0.0 ! ! A8 A(1,8,3) 109.3494 -DE/DX = 0.0 ! ! A9 A(1,8,7) 109.5868 -DE/DX = 0.0 ! ! A10 A(2,8,3) 109.347 -DE/DX = 0.0 ! ! A11 A(2,8,7) 109.5969 -DE/DX = 0.0 ! ! A12 A(3,8,7) 109.5969 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9996 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0015 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0006 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.996 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0029 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9949 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9952 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 179.9941 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.197768 -0.164689 0.237469 2 1 0 5.197657 -1.617022 -0.600993 3 1 0 5.197644 -1.616995 1.075980 4 1 0 7.541287 -2.303602 0.237532 5 1 0 7.541068 -0.547370 -0.776430 6 1 0 7.541051 -0.547321 1.251410 7 5 0 7.227754 -1.132849 0.237501 8 7 0 5.542330 -1.132916 0.237488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676989 0.000000 3 H 1.676989 1.676973 0.000000 4 H 3.172859 2.582077 2.582070 0.000000 5 H 2.581761 2.581958 3.172878 2.027923 0.000000 6 H 2.581755 3.172878 2.581963 2.027923 2.027840 7 B 2.249039 2.249176 2.249175 1.212009 1.212027 8 N 1.027709 1.027721 1.027721 2.316536 2.316430 6 7 8 6 H 0.000000 7 B 1.212027 0.000000 8 N 2.316429 1.685424 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 72.4161019 17.2277755 17.2276226 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33643 -6.62758 -0.94736 -0.55194 -0.55193 Alpha occ. eigenvalues -- -0.49988 -0.34465 -0.26567 -0.26566 Alpha virt. eigenvalues -- 0.04579 0.12403 0.12403 0.18610 0.23804 Alpha virt. eigenvalues -- 0.23806 0.31676 0.48410 0.48411 0.52796 Alpha virt. eigenvalues -- 0.83463 0.91389 0.91392 0.94497 1.12214 Alpha virt. eigenvalues -- 1.12215 1.21397 1.24842 1.24844 1.28686 Alpha virt. eigenvalues -- 2.40461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418519 -0.022619 -0.022619 0.002242 -0.001828 -0.001828 2 H -0.022619 0.418535 -0.022624 -0.001827 -0.001828 0.002242 3 H -0.022619 -0.022624 0.418535 -0.001827 0.002242 -0.001828 4 H 0.002242 -0.001827 -0.001827 0.674850 -0.021564 -0.021564 5 H -0.001828 -0.001828 0.002242 -0.021564 0.674879 -0.021579 6 H -0.001828 0.002242 -0.001828 -0.021564 -0.021579 0.674879 7 B -0.025021 -0.025009 -0.025009 0.417569 0.417564 0.417564 8 N 0.310244 0.310236 0.310236 -0.022103 -0.022109 -0.022109 7 8 1 H -0.025021 0.310244 2 H -0.025009 0.310236 3 H -0.025009 0.310236 4 H 0.417569 -0.022103 5 H 0.417564 -0.022109 6 H 0.417564 -0.022109 7 B 3.903334 0.162091 8 N 0.162091 6.681802 Mulliken atomic charges: 1 1 H 0.342911 2 H 0.342894 3 H 0.342895 4 H -0.025774 5 H -0.025777 6 H -0.025777 7 B -0.243084 8 N -0.708289 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.320411 8 N 0.320411 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2800.3007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8431 Y= -0.0003 Z= 0.0000 Tot= 5.8431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.7775 YY= -15.7391 ZZ= -15.7400 XY= 6.6177 XZ= -1.3880 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3586 YY= 24.6798 ZZ= 24.6788 XY= 6.6177 XZ= -1.3880 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1020.1684 YYY= 55.0056 ZZZ= -11.2146 XYY= -114.9348 XXY= 101.6946 XXZ= -21.3235 XZZ= -107.7712 YZZ= 16.3163 YYZ= -3.7382 XYZ= 1.5720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10281.4796 YYYY= -162.4596 ZZZZ= -39.7275 XXXY= 1155.6359 XXXZ= -242.2967 YYYX= 382.2065 YYYZ= 13.0641 ZZZX= -76.6295 ZZZY= 11.6252 XXYY= -867.8319 XXZZ= -757.7141 YYZZ= -29.1226 XXYZ= 24.1541 YYXZ= -27.2977 ZZXY= 113.5057 N-N= 4.013724002565D+01 E-N=-2.712099746333D+02 KE= 8.184154146888D+01 1|1|UNPC-CHWS-LAP62|FOpt|RB3LYP|3-21G|B1H6N1|JR1010|26-Oct-2012|0||# o pt b3lyp/3-21g geom=connectivity nosymm||Title Card Required||0,1|H,5. 1977679935,-0.1646888548,0.2374692793|H,5.1976567534,-1.6170224627,-0. 6009933727|H,5.1976440963,-1.6169947761,1.0759801152|H,7.5412871023,-2 .3036024117,0.237532316|H,7.5410677057,-0.547370247,-0.7764302798|H,7. 5410508622,-0.5473212186,1.2514101924|B,7.2277536272,-1.1328491199,0.2 375014812|N,5.5423298193,-1.1329155893,0.2374879485||Version=EM64W-G09 RevC.01|HF=-82.7666189|RMSD=8.723e-009|RMSF=2.960e-005|Dipole=-2.29884 26,-0.0001103,-0.0000183|Quadrupole=-36.6969129,18.3487941,18.3481188, 4.9200966,-1.0319381,-0.0000105|PG=C01 [X(B1H6N1)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 17:59:43 2012.