Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86151/Gau-24962.inp" -scrdir="/home/scan-user-1/run/86151/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24963. 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. 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 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: ES64L-G09RevD.01 24-Apr-2013 23-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6330722.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vti ght ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3BH3 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.51158 2.23618 -0.00004 H -1.51166 0.81 -0.82339 H -1.51167 0.81003 0.82337 H 0.82699 0.11452 0.00003 H 0.8268 1.87103 -1.01411 H 0.82678 1.87108 1.01408 B 0.52198 1.28547 0. N -1.14616 1.2854 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 estimate D2E/DX2 ! ! R2 R(2,8) 1.0186 estimate D2E/DX2 ! ! R3 R(3,8) 1.0186 estimate D2E/DX2 ! ! R4 R(4,7) 1.21 estimate D2E/DX2 ! ! R5 R(5,7) 1.21 estimate D2E/DX2 ! ! R6 R(6,7) 1.21 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.8796 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.8796 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.5972 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.8728 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.591 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.591 estimate D2E/DX2 ! ! A7 A(1,8,2) 107.873 estimate D2E/DX2 ! ! A8 A(1,8,3) 107.8729 estimate D2E/DX2 ! ! A9 A(1,8,7) 111.0212 estimate D2E/DX2 ! ! A10 A(2,8,3) 107.8692 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.0299 estimate D2E/DX2 ! ! A12 A(3,8,7) 111.0297 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9998 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0005 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0002 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9968 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.003 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9964 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.9962 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.996 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0034 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 -1.511580 2.236181 -0.000035 2 1 0 -1.511659 0.809996 -0.823386 3 1 0 -1.511671 0.810028 0.823372 4 1 0 0.826985 0.114518 0.000029 5 1 0 0.826796 1.871033 -1.014108 6 1 0 0.826779 1.871080 1.014085 7 5 0 0.521981 1.285472 0.000000 8 7 0 -1.146158 1.285400 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646788 1.646758 0.000000 4 H 3.157585 2.575065 2.575061 0.000000 5 H 2.574816 2.574985 3.157609 2.028255 0.000000 6 H 2.574813 3.157608 2.574986 2.028255 2.028193 7 B 2.244820 2.244935 2.244934 1.210025 1.210045 8 N 1.018586 1.018598 1.018598 2.294397 2.294319 6 7 8 6 H 0.000000 7 B 1.210044 0.000000 8 N 2.294319 1.668139 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4666754 17.4986332 17.4984901 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345720088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2246889319 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26701 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18565 0.22062 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76065 1.76069 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418947 -0.021354 -0.021354 0.003399 -0.001438 -0.001438 2 H -0.021354 0.418967 -0.021359 -0.001438 -0.001439 0.003400 3 H -0.021354 -0.021359 0.418967 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.766690 -0.020036 -0.020036 5 H -0.001438 -0.001439 0.003400 -0.020036 0.766731 -0.020043 6 H -0.001438 0.003400 -0.001439 -0.020036 -0.020043 0.766731 7 B -0.017534 -0.017531 -0.017531 0.417349 0.417341 0.417341 8 N 0.338493 0.338484 0.338484 -0.027544 -0.027549 -0.027549 7 8 1 H -0.017534 0.338493 2 H -0.017531 0.338484 3 H -0.017531 0.338484 4 H 0.417349 -0.027544 5 H 0.417341 -0.027549 6 H 0.417341 -0.027549 7 B 3.582073 0.182829 8 N 0.182829 6.475962 Mulliken charges: 1 1 H 0.302281 2 H 0.302270 3 H 0.302270 4 H -0.116946 5 H -0.116966 6 H -0.116966 7 B 0.035665 8 N -0.591609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315212 8 N 0.315212 Electronic spatial extent (au): = 231.7989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= -0.0003 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4913 YY= -15.5756 ZZ= -15.5752 XY= -7.1530 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7228 YY= -1.3616 ZZ= -1.3611 XY= -7.1530 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2172 YYY= -58.4726 ZZZ= 0.0003 XYY= -10.8418 XXY= -14.7721 XXZ= 0.0001 XZZ= -1.6471 YZZ= -21.6133 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2494 YYYY= -180.5325 ZZZZ= -34.2963 XXXY= -1.5649 XXXZ= -0.0002 YYYX= -19.6175 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= 0.0004 XXYY= -38.4661 XXZZ= -19.4765 YYZZ= -41.2615 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.6731 N-N= 4.043457200877D+01 E-N=-2.729557676258D+02 KE= 8.236639887071D+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 0.000039534 -0.000091120 -0.000000028 2 1 0.000048380 0.000051660 0.000081225 3 1 0.000048503 0.000051937 -0.000081711 4 1 -0.000036210 0.000112995 0.000000035 5 1 -0.000034299 -0.000062787 0.000099926 6 1 -0.000034229 -0.000062693 -0.000099627 7 5 -0.000001817 0.000012809 -0.000000408 8 7 -0.000029862 -0.000012802 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112995 RMS 0.000057240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122718 RMS 0.000056415 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05428 0.06603 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19626 0.23946 0.23946 0.23948 Eigenvalues --- 0.44562 0.44563 0.44564 RFO step: Lambda=-3.21025759D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028180 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92485 -0.00010 0.00000 -0.00022 -0.00022 1.92463 R2 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R3 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R4 2.28662 -0.00012 0.00000 -0.00050 -0.00050 2.28612 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 3.15233 -0.00011 0.00000 -0.00054 -0.00054 3.15178 A1 1.98757 0.00000 0.00000 0.00001 0.00001 1.98758 A2 1.98757 0.00000 0.00000 0.00001 0.00001 1.98758 A3 1.82557 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A4 1.98745 0.00001 0.00000 0.00008 0.00008 1.98753 A5 1.82546 0.00000 0.00000 -0.00002 -0.00002 1.82544 A6 1.82546 0.00000 0.00000 -0.00002 -0.00002 1.82544 A7 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A8 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A9 1.93769 0.00000 0.00000 -0.00001 -0.00001 1.93767 A10 1.88267 0.00001 0.00000 0.00009 0.00009 1.88276 A11 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93777 A12 1.93783 -0.00001 0.00000 -0.00006 -0.00006 1.93777 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D3 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D4 -1.04714 0.00000 0.00000 -0.00003 -0.00003 -1.04717 D5 1.04725 0.00000 0.00000 -0.00004 -0.00004 1.04721 D6 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D7 1.04713 0.00000 0.00000 0.00004 0.00004 1.04717 D8 3.14152 0.00000 0.00000 0.00002 0.00002 3.14155 D9 -1.04726 0.00000 0.00000 0.00005 0.00005 -1.04721 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.000536 0.000006 NO RMS Displacement 0.000282 0.000004 NO Predicted change in Energy=-1.605129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.511384 2.236072 -0.000036 2 1 0 -1.511393 0.810048 -0.823309 3 1 0 -1.511405 0.810083 0.823296 4 1 0 0.826701 0.114772 0.000028 5 1 0 0.826565 1.870896 -1.013905 6 1 0 0.826548 1.870941 1.013884 7 5 0 0.521846 1.285494 0.000000 8 7 0 -1.146006 1.285401 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646609 0.000000 3 H 1.646609 1.646605 0.000000 4 H 3.156985 2.574486 2.574484 0.000000 5 H 2.574352 2.574446 3.157014 2.027815 0.000000 6 H 2.574350 3.157014 2.574446 2.027815 2.027789 7 B 2.244465 2.244537 2.244536 1.209763 1.209774 8 N 1.018468 1.018471 1.018471 2.293893 2.293865 6 7 8 6 H 0.000000 7 B 1.209774 0.000000 8 N 2.293865 1.667852 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4914233 17.5049859 17.5049367 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4414804914 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000049 0.000013 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. 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) = -83.2246890994 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000886 0.000001393 -0.000000015 2 1 0.000004628 0.000000010 -0.000001164 3 1 0.000004601 0.000000015 0.000001143 4 1 0.000007408 0.000002174 0.000000022 5 1 0.000007513 -0.000004077 0.000003040 6 1 0.000007536 -0.000004081 -0.000002990 7 5 -0.000044206 0.000004381 -0.000000092 8 7 0.000011635 0.000000185 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044206 RMS 0.000009960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021749 RMS 0.000006635 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.68D-07 DEPred=-1.61D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05428 0.05429 0.06589 0.06603 Eigenvalues --- 0.15384 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16099 0.18594 0.23934 0.23946 0.24727 Eigenvalues --- 0.44554 0.44562 0.45145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.08726643D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04589 -0.04589 Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 -0.00001 0.00001 0.00000 1.92462 R2 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R3 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R4 2.28612 0.00000 -0.00002 0.00001 -0.00001 2.28611 R5 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R6 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R7 3.15178 -0.00002 -0.00002 -0.00010 -0.00013 3.15165 A1 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A2 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A3 1.82548 0.00001 0.00000 0.00006 0.00006 1.82554 A4 1.98753 -0.00001 0.00000 -0.00004 -0.00004 1.98749 A5 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 A6 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 A7 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A8 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A9 1.93767 0.00000 0.00000 0.00001 0.00001 1.93768 A10 1.88276 0.00000 0.00000 0.00003 0.00003 1.88279 A11 1.93777 -0.00001 0.00000 -0.00003 -0.00004 1.93773 A12 1.93777 -0.00001 0.00000 -0.00003 -0.00004 1.93773 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D4 -1.04717 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D5 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D6 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D7 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D8 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.927860D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.511395 2.236076 -0.000037 2 1 0 -1.511362 0.810045 -0.823314 3 1 0 -1.511375 0.810081 0.823302 4 1 0 0.826697 0.114806 0.000027 5 1 0 0.826582 1.870872 -1.013882 6 1 0 0.826566 1.870917 1.013861 7 5 0 0.521772 1.285503 0.000000 8 7 0 -1.146012 1.285408 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646617 0.000000 3 H 1.646617 1.646616 0.000000 4 H 3.156971 2.574446 2.574446 0.000000 5 H 2.574373 2.574423 3.156987 2.027753 0.000000 6 H 2.574372 3.156987 2.574423 2.027753 2.027744 7 B 2.244406 2.244447 2.244447 1.209756 1.209762 8 N 1.018467 1.018467 1.018467 2.293881 2.293867 6 7 8 6 H 0.000000 7 B 1.209762 0.000000 8 N 2.293867 1.667784 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935483 17.5058810 17.5058635 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421760119 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000035 0.000008 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2246891048 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001024 0.000001733 -0.000000001 2 1 0.000000537 -0.000000999 -0.000001901 3 1 0.000000519 -0.000001000 0.000001903 4 1 0.000002855 -0.000003649 0.000000009 5 1 0.000003230 0.000000556 -0.000002719 6 1 0.000003241 0.000000546 0.000002722 7 5 -0.000022203 0.000001374 -0.000000016 8 7 0.000012846 0.000001439 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022203 RMS 0.000005529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012878 RMS 0.000003148 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.33D-09 DEPred=-3.93D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.27D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05380 0.05428 0.06384 0.06603 Eigenvalues --- 0.09631 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16067 0.18711 0.23943 0.23946 0.26762 Eigenvalues --- 0.44562 0.44570 0.45830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.20997604D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.61769 -0.63912 0.02143 Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28611 0.00000 0.00000 0.00002 0.00002 2.28613 R5 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R7 3.15165 -0.00001 -0.00007 -0.00006 -0.00013 3.15153 A1 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A2 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A3 1.82554 0.00000 0.00004 -0.00001 0.00003 1.82557 A4 1.98749 0.00000 -0.00003 0.00001 -0.00002 1.98748 A5 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 A6 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 A7 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A8 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A9 1.93768 0.00000 0.00000 0.00001 0.00002 1.93770 A10 1.88279 0.00000 0.00002 0.00000 0.00001 1.88280 A11 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 A12 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D3 1.04721 0.00000 0.00000 0.00000 -0.00001 1.04720 D4 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D6 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D7 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D8 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D9 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.290307D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.511399 2.236079 -0.000037 2 1 0 -1.511328 0.810042 -0.823319 3 1 0 -1.511341 0.810078 0.823306 4 1 0 0.826675 0.114811 0.000027 5 1 0 0.826582 1.870864 -1.013882 6 1 0 0.826566 1.870908 1.013861 7 5 0 0.521717 1.285510 0.000000 8 7 0 -1.145999 1.285416 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646625 0.000000 3 H 1.646625 1.646625 0.000000 4 H 3.156955 2.574393 2.574393 0.000000 5 H 2.574378 2.574389 3.156963 2.027741 0.000000 6 H 2.574378 3.156963 2.574389 2.027741 2.027744 7 B 2.244358 2.244369 2.244369 1.209766 1.209768 8 N 1.018468 1.018468 1.018468 2.293852 2.293852 6 7 8 6 H 0.000000 7 B 1.209768 0.000000 8 N 2.293852 1.667716 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4936049 17.5068410 17.5068371 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427385080 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000017 0.000008 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2246891062 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001365 0.000000385 0.000000002 2 1 -0.000001266 -0.000000227 -0.000000439 3 1 -0.000001271 -0.000000228 0.000000443 4 1 0.000000119 -0.000001360 -0.000000002 5 1 0.000000513 0.000000541 -0.000001036 6 1 0.000000512 0.000000538 0.000001026 7 5 -0.000002479 -0.000000423 0.000000012 8 7 0.000005237 0.000000774 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005237 RMS 0.000001372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001390 RMS 0.000000742 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.43D-09 DEPred=-1.29D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.69D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.05310 0.05428 0.06372 0.06602 Eigenvalues --- 0.09060 0.16000 0.16000 0.16000 0.16059 Eigenvalues --- 0.16518 0.19566 0.23931 0.23946 0.24078 Eigenvalues --- 0.44562 0.44568 0.44719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.51843509D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.18666 -0.26869 0.07792 0.00411 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00001 0.00000 0.00001 2.28613 R5 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R6 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R7 3.15153 0.00000 -0.00001 0.00000 -0.00001 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A8 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A9 1.93770 0.00000 0.00000 0.00001 0.00001 1.93771 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.271366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.511406 2.236078 -0.000037 2 1 0 -1.511327 0.810042 -0.823317 3 1 0 -1.511340 0.810078 0.823305 4 1 0 0.826673 0.114809 0.000027 5 1 0 0.826585 1.870865 -1.013884 6 1 0 0.826569 1.870909 1.013863 7 5 0 0.521714 1.285510 0.000000 8 7 0 -1.145994 1.285418 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646623 0.000000 3 H 1.646623 1.646622 0.000000 4 H 3.156959 2.574391 2.574391 0.000000 5 H 2.574387 2.574392 3.156965 2.027745 0.000000 6 H 2.574387 3.156965 2.574392 2.027745 2.027747 7 B 2.244360 2.244366 2.244366 1.209769 1.209771 8 N 1.018469 1.018469 1.018469 2.293848 2.293851 6 7 8 6 H 0.000000 7 B 1.209771 0.000000 8 N 2.293851 1.667708 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935207 17.5069201 17.5069172 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427639145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2246891063 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000477 0.000000202 0.000000000 2 1 -0.000000535 0.000000072 -0.000000102 3 1 -0.000000536 0.000000072 0.000000102 4 1 -0.000000271 -0.000000149 -0.000000001 5 1 0.000000028 -0.000000082 0.000000022 6 1 0.000000028 -0.000000081 -0.000000024 7 5 -0.000000076 -0.000000273 0.000000004 8 7 0.000001840 0.000000239 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001840 RMS 0.000000433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000229 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.70D-11 DEPred=-4.27D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.67D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00230 0.05202 0.05428 0.06428 0.06602 Eigenvalues --- 0.08494 0.12610 0.16000 0.16000 0.16001 Eigenvalues --- 0.16091 0.19135 0.23943 0.23946 0.26118 Eigenvalues --- 0.44309 0.44562 0.44614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.14954338D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.61428 -0.68304 0.08049 -0.00824 -0.00348 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93771 0.00000 0.00001 0.00000 0.00001 1.93771 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.945299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.511409 2.236077 -0.000037 2 1 0 -1.511328 0.810042 -0.823316 3 1 0 -1.511341 0.810078 0.823304 4 1 0 0.826671 0.114808 0.000027 5 1 0 0.826586 1.870865 -1.013884 6 1 0 0.826570 1.870909 1.013863 7 5 0 0.521714 1.285510 0.000000 8 7 0 -1.145992 1.285419 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646620 0.000000 4 H 3.156960 2.574390 2.574390 0.000000 5 H 2.574391 2.574394 3.156966 2.027745 0.000000 6 H 2.574391 3.156966 2.574394 2.027745 2.027747 7 B 2.244363 2.244366 2.244366 1.209769 1.209771 8 N 1.018470 1.018470 1.018470 2.293846 2.293849 6 7 8 6 H 0.000000 7 B 1.209771 0.000000 8 N 2.293849 1.667706 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935712 17.5069385 17.5069373 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427722419 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000002 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. Requested convergence on RMS density matrix=1.00D-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) = -83.2246891063 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000092 0.000000129 0.000000000 2 1 -0.000000059 0.000000160 0.000000017 3 1 -0.000000059 0.000000160 -0.000000017 4 1 -0.000000157 -0.000000125 0.000000000 5 1 0.000000072 -0.000000147 0.000000021 6 1 0.000000072 -0.000000146 -0.000000021 7 5 0.000000034 -0.000000122 0.000000000 8 7 0.000000005 0.000000091 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000160 RMS 0.000000092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000014 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 1 2 3 4 5 6 DE= -7.15D-12 DEPred=-5.95D-12 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.21D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.05192 0.05428 0.06372 0.06602 Eigenvalues --- 0.08407 0.10568 0.16000 0.16000 0.16001 Eigenvalues --- 0.16090 0.19167 0.23943 0.23946 0.25460 Eigenvalues --- 0.44438 0.44562 0.44603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.20855525D-14. DidBck=F Rises=F RFO-DIIS coefs: 1.03571 -0.03531 -0.00456 0.00649 -0.00232 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.533483D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8738 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8738 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5974 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8738 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5975 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5975 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.876 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.876 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0228 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8758 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.023 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.023 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.511409 2.236077 -0.000037 2 1 0 -1.511328 0.810042 -0.823316 3 1 0 -1.511341 0.810078 0.823304 4 1 0 0.826671 0.114808 0.000027 5 1 0 0.826586 1.870865 -1.013884 6 1 0 0.826570 1.870909 1.013863 7 5 0 0.521714 1.285510 0.000000 8 7 0 -1.145992 1.285419 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646620 0.000000 4 H 3.156960 2.574390 2.574390 0.000000 5 H 2.574391 2.574394 3.156966 2.027745 0.000000 6 H 2.574391 3.156966 2.574394 2.027745 2.027747 7 B 2.244363 2.244366 2.244366 1.209769 1.209771 8 N 1.018470 1.018470 1.018470 2.293846 2.293849 6 7 8 6 H 0.000000 7 B 1.209771 0.000000 8 N 2.293849 1.667706 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935712 17.5069385 17.5069373 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 8 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 7 8 1 H -0.017554 0.338532 2 H -0.017554 0.338532 3 H -0.017554 0.338532 4 H 0.417381 -0.027571 5 H 0.417381 -0.027571 6 H 0.417381 -0.027571 7 B 3.582087 0.182976 8 N 0.182976 6.475567 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 B 0.035457 8 N -0.591427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315395 8 N 0.315395 Electronic spatial extent (au): = 231.7626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4914 YY= -15.5743 ZZ= -15.5735 XY= -7.1530 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7217 YY= -1.3612 ZZ= -1.3604 XY= -7.1530 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2097 YYY= -58.4687 ZZZ= 0.0003 XYY= -10.8401 XXY= -14.7719 XXZ= 0.0001 XZZ= -1.6451 YZZ= -21.6111 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2121 YYYY= -180.5136 ZZZZ= -34.2848 XXXY= -1.5568 XXXZ= -0.0003 YYYX= -19.6097 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= 0.0004 XXYY= -38.4571 XXZZ= -19.4686 YYZZ= -41.2548 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.6712 N-N= 4.044277224188D+01 E-N=-2.729732741931D+02 KE= 8.236808775025D+01 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\23-Jan- 2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vtight\\NH3BH3 Frequency\\0,1\H,-1.511409068,2.2360767009,-0.0000 370742\H,-1.5113278601,0.8100422652,-0.8233163652\H,-1.5113409126,0.81 00779868,0.8233040872\H,0.8266713557,0.1148083389,0.000027476\H,0.8265 863647,1.8708648245,-1.0138841554\H,0.8265702889,1.8709088042,1.013862 9234\B,0.5217144531,1.2855104448,-0.0000003362\N,-1.1459916217,1.28541 86347,-0.0000135557\\Version=ES64L-G09RevD.01\HF=-83.2246891\RMSD=6.59 6e-09\RMSF=9.185e-08\Dipole=-2.189294,-0.0001202,-0.0000174\Quadrupole =2.0234983,-1.0120377,-1.0114606,-5.3180822,0.0000426,-0.0000421\PG=C0 1 [X(B1H6N1)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 19:29:17 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------- NH3BH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.511409068,2.2360767009,-0.0000370742 H,0,-1.5113278601,0.8100422652,-0.8233163652 H,0,-1.5113409126,0.8100779868,0.8233040872 H,0,0.8266713557,0.1148083389,0.000027476 H,0,0.8265863647,1.8708648245,-1.0138841554 H,0,0.8265702889,1.8709088042,1.0138629234 B,0,0.5217144531,1.2855104448,-0.0000003362 N,0,-1.1459916217,1.2854186347,-0.0000135557 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 113.8738 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 113.8738 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 104.5974 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 113.8738 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 104.5975 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 104.5975 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 107.876 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 107.876 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 111.0228 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 107.8758 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 111.023 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 111.023 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) -180.0 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -60.0 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -60.0 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 60.0 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) -180.0 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.511409 2.236077 -0.000037 2 1 0 -1.511328 0.810042 -0.823316 3 1 0 -1.511341 0.810078 0.823304 4 1 0 0.826671 0.114808 0.000027 5 1 0 0.826586 1.870865 -1.013884 6 1 0 0.826570 1.870909 1.013863 7 5 0 0.521714 1.285510 0.000000 8 7 0 -1.145992 1.285419 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646620 0.000000 4 H 3.156960 2.574390 2.574390 0.000000 5 H 2.574391 2.574394 3.156966 2.027745 0.000000 6 H 2.574391 3.156966 2.574394 2.027745 2.027747 7 B 2.244363 2.244366 2.244366 1.209769 1.209771 8 N 1.018470 1.018470 1.018470 2.293846 2.293849 6 7 8 6 H 0.000000 7 B 1.209771 0.000000 8 N 2.293849 1.667706 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935712 17.5069385 17.5069373 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427722419 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. 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) = -83.2246891063 A.U. after 1 cycles NFock= 1 Conv=0.40D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 8 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 7 8 1 H -0.017554 0.338532 2 H -0.017554 0.338532 3 H -0.017554 0.338532 4 H 0.417381 -0.027571 5 H 0.417381 -0.027571 6 H 0.417381 -0.027571 7 B 3.582087 0.182976 8 N 0.182976 6.475567 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 B 0.035457 8 N -0.591427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315395 8 N 0.315395 APT charges: 1 1 H 0.180656 2 H 0.180655 3 H 0.180655 4 H -0.235328 5 H -0.235331 6 H -0.235331 7 B 0.527372 8 N -0.363347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178618 8 N 0.178618 Electronic spatial extent (au): = 231.7626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4914 YY= -15.5743 ZZ= -15.5735 XY= -7.1530 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7217 YY= -1.3612 ZZ= -1.3604 XY= -7.1530 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2097 YYY= -58.4687 ZZZ= 0.0003 XYY= -10.8401 XXY= -14.7719 XXZ= 0.0001 XZZ= -1.6451 YZZ= -21.6111 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2121 YYYY= -180.5135 ZZZZ= -34.2848 XXXY= -1.5568 XXXZ= -0.0003 YYYX= -19.6097 YYYZ= -0.0003 ZZZX= -0.0003 ZZZY= 0.0004 XXYY= -38.4571 XXZZ= -19.4686 YYZZ= -41.2548 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.6712 N-N= 4.044277224188D+01 E-N=-2.729732743017D+02 KE= 8.236808779970D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 0.000 31.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9033 -1.3505 -0.0012 -0.0005 -0.0001 3.6230 Low frequencies --- 263.3606 632.9764 638.4446 Diagonal vibrational polarizability: 5.0237896 2.5456854 2.5455728 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.3605 632.9764 638.4446 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0111 3.5493 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 -0.36 0.00 0.00 0.59 0.17 0.00 2 1 0.00 -0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 -0.02 3 1 0.00 0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 0.29 -0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 0.29 0.02 -0.03 -0.23 0.14 0.02 6 1 0.00 -0.32 0.18 0.29 0.02 0.03 -0.23 0.14 -0.02 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 638.5019 1069.1679 1069.1812 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8989 IR Inten -- 3.5459 40.5053 40.5097 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 -0.45 -0.07 0.00 0.00 0.00 0.13 2 1 0.51 0.02 -0.18 0.22 -0.11 0.03 -0.39 -0.03 0.08 3 1 -0.51 -0.02 -0.18 0.22 -0.11 -0.03 0.39 0.03 0.08 4 1 0.00 0.00 -0.15 0.63 0.04 0.00 0.00 0.00 -0.17 5 1 -0.40 -0.02 -0.12 -0.31 0.14 0.06 -0.55 -0.06 -0.07 6 1 0.40 0.02 -0.12 -0.31 0.14 -0.06 0.54 0.06 -0.07 7 5 0.00 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 8 7 0.00 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 7 8 9 A A A Frequencies -- 1196.1955 1203.5489 1203.5520 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9554 3.4677 3.4688 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 4 1 0.55 0.17 0.00 0.00 0.00 0.75 -0.28 -0.13 0.00 5 1 0.55 -0.09 0.15 -0.25 0.38 0.09 0.14 0.53 0.38 6 1 0.55 -0.09 -0.15 0.24 -0.39 0.09 0.14 0.53 -0.38 7 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7975 1676.0303 1676.0323 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6363 27.5645 27.5665 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 2 1 0.53 -0.11 -0.18 0.14 0.52 -0.39 0.25 -0.39 0.08 3 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.07 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 2471.9601 2532.0452 2532.0771 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2218 IR Inten -- 67.2024 231.2518 231.2416 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.15 0.56 0.00 0.00 0.00 -0.01 -0.22 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.35 0.58 0.11 0.18 -0.35 6 1 -0.15 -0.28 -0.48 0.19 0.35 0.58 0.11 0.18 0.35 7 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.1014 3581.1447 3581.1553 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2520 IR Inten -- 2.5112 27.9567 27.9572 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 -0.28 0.76 0.00 0.00 0.00 -0.02 2 1 -0.18 -0.27 -0.47 0.14 0.18 0.34 0.25 0.34 0.57 3 1 -0.18 -0.27 0.47 0.14 0.18 -0.34 -0.25 -0.34 0.57 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55645 103.08720 103.08720 X 1.00000 -0.00001 -0.00006 Y 0.00006 -0.00164 1.00000 Z 0.00001 1.00000 0.00164 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84020 0.84020 Rotational constants (GHZ): 73.49357 17.50694 17.50694 Zero-point vibrational energy 183975.3 (Joules/Mol) 43.97116 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.92 910.71 918.58 918.66 1538.29 (Kelvin) 1538.31 1721.06 1731.64 1731.64 1911.84 2411.43 2411.43 3556.59 3643.04 3643.09 4984.06 5152.46 5152.48 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378969D-21 -21.421396 -49.324588 Total V=0 0.645131D+11 10.809648 24.890134 Vib (Bot) 0.963222D-32 -32.016274 -73.720194 Vib (Bot) 1 0.736287D+00 -0.132953 -0.306135 Vib (V=0) 0.163972D+01 0.214771 0.494528 Vib (V=0) 1 0.139001D+01 0.143018 0.329311 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578274D+04 3.762134 8.662634 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000091 0.000000127 0.000000000 2 1 -0.000000060 0.000000158 0.000000014 3 1 -0.000000060 0.000000158 -0.000000015 4 1 -0.000000157 -0.000000127 0.000000000 5 1 0.000000071 -0.000000148 0.000000024 6 1 0.000000071 -0.000000148 -0.000000024 7 5 0.000000039 -0.000000118 0.000000000 8 7 0.000000006 0.000000096 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000158 RMS 0.000000092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000037 RMS 0.000000014 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00171 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08084 0.09029 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22180 0.22180 0.23118 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A12 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-2.232820D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8738 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8738 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5974 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8738 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5975 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5975 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.876 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.876 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0228 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8758 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.023 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.023 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-36-1\Freq\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\23-Jan- 2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq\\NH3BH3 Frequency\\0,1\H,-1.511409068,2.2360767009,-0.0000370 742\H,-1.5113278601,0.8100422652,-0.8233163652\H,-1.5113409126,0.81007 79868,0.8233040872\H,0.8266713557,0.1148083389,0.000027476\H,0.8265863 647,1.8708648245,-1.0138841554\H,0.8265702889,1.8709088042,1.013862923 4\B,0.5217144531,1.2855104448,-0.0000003362\N,-1.1459916217,1.28541863 47,-0.0000135557\\Version=ES64L-G09RevD.01\HF=-83.2246891\RMSD=4.033e- 10\RMSF=9.192e-08\ZeroPoint=0.0700725\Thermal=0.0739169\Dipole=-2.1892 939,-0.0001202,-0.0000174\DipoleDeriv=0.1661559,0.0605138,-0.0000016,0 .037247,0.1719756,0.000001,-0.0000011,0.0000012,0.2038352,0.1661632,-0 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