Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106890/Gau-21529.inp" -scrdir="/home/scan-user-1/run/106890/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21530. 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 5-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9009043.cx1b/rwf ---------------------------------------- # b3lyp/6-31g geom=connectivity pop=full ---------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------ Bh3 MO ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00002 0. H 0.48282 1.09018 0. H -1.18552 -0.12705 0. H 0.7027 -0.96322 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000017 0.000000 2 1 0 0.482821 1.090183 0.000000 3 1 0 -1.185516 -0.127051 0.000000 4 1 0 0.702696 -0.963219 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192299 0.000000 3 H 1.192307 2.065190 0.000000 4 H 1.192311 2.065141 2.065072 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000017 0.000000 2 1 0 -0.482821 1.090183 0.000000 3 1 0 1.185516 -0.127051 0.000000 4 1 0 -0.702696 -0.963219 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1767157 235.1455822 117.5805740 Standard basis: 6-31G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4261325132 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 3.84D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. 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) = -26.6059578464 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.76572 -0.51548 -0.35312 -0.35310 Alpha virt. eigenvalues -- -0.06810 0.16687 0.17983 0.17985 0.38563 Alpha virt. eigenvalues -- 0.38564 0.44261 0.48768 0.95420 1.00990 Alpha virt. eigenvalues -- 1.00993 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.76572 -0.51548 -0.35312 -0.35310 -0.06810 1 1 B 1S 0.99478 -0.20053 0.00000 0.00000 0.00000 2 2S 0.03637 0.34955 0.00001 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.24355 0.33787 0.00000 4 2PY 0.00000 -0.00001 0.33787 0.24355 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49014 6 3S -0.02293 0.27737 0.00001 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.07103 0.09855 0.00000 8 3PY 0.00000 0.00000 0.09853 0.07103 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61801 10 2 H 1S -0.00153 0.16470 0.28079 0.05917 0.00000 11 2S 0.00474 0.11041 0.28655 0.06038 0.00000 12 3 H 1S -0.00153 0.16470 -0.19163 0.21359 0.00000 13 2S 0.00474 0.11041 -0.19556 0.21798 0.00000 14 4 H 1S -0.00153 0.16470 -0.08916 -0.27275 0.00000 15 2S 0.00474 0.11041 -0.09098 -0.27836 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.16687 0.17983 0.17985 0.38563 0.38564 1 1 B 1S -0.16968 0.00007 -0.00009 0.00000 0.00000 2 2S 0.28042 -0.00013 0.00016 -0.00005 -0.00005 3 2PX 0.00002 0.27219 0.19017 0.67523 -0.76056 4 2PY 0.00020 0.19016 -0.27220 -0.76054 -0.67524 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.59197 -0.00112 0.00133 0.00000 0.00001 7 3PX 0.00011 1.53982 1.07598 -0.93656 1.05474 8 3PY 0.00111 1.07578 -1.54007 1.05492 0.93646 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.08073 -0.02217 0.11358 -0.21154 -0.06757 11 2S -1.27336 -0.37560 1.92520 -0.14576 -0.04650 12 3 H 1S -0.08065 -0.08728 -0.07605 0.16427 -0.14941 13 2S -1.27229 -1.47894 -1.28944 0.11323 -0.10281 14 4 H 1S -0.08058 0.10954 -0.03761 0.04725 0.21696 15 2S -1.27125 1.85624 -0.63778 0.03262 0.14938 11 12 13 14 15 V V V V V Eigenvalues -- 0.44261 0.48768 0.95420 1.00990 1.00993 1 1 B 1S 0.00000 -0.02447 0.06560 -0.00001 0.00001 2 2S 0.00000 -1.72609 -1.32229 0.00013 -0.00014 3 2PX 0.00000 0.00000 -0.00001 -0.58126 -0.41539 4 2PY 0.00000 0.00004 -0.00009 -0.41536 0.58130 5 2PZ 1.18162 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.94615 3.01894 -0.00030 0.00033 7 3PX 0.00000 0.00000 0.00002 0.96359 0.68863 8 3PY 0.00000 -0.00024 0.00010 0.68857 -0.96368 9 3PZ -1.12006 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29585 0.72200 0.22671 -1.09864 11 2S 0.00000 -0.43602 -1.32101 -0.35138 1.70287 12 3 H 1S 0.00000 -0.29585 0.72186 0.83804 0.74586 13 2S 0.00000 -0.43618 -1.32080 -1.29893 -1.15609 14 4 H 1S 0.00000 -0.29586 0.72170 -1.06498 0.35304 15 2S 0.00000 -0.43629 -1.32058 1.65073 -0.54723 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05959 2 2S -0.06783 0.24701 3 2PX 0.00000 0.00000 0.34695 4 2PY 0.00000 0.00000 0.00000 0.34695 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15686 0.19224 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10119 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10119 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06910 0.11503 -0.09679 0.21856 0.00000 11 2S -0.03485 0.07754 -0.09877 0.22305 0.00000 12 3 H 1S -0.06909 0.11503 0.23768 -0.02546 0.00000 13 2S -0.03484 0.07753 0.24256 -0.02598 0.00000 14 4 H 1S -0.06909 0.11502 -0.14088 -0.19311 0.00000 15 2S -0.03484 0.07753 -0.14378 -0.19707 0.00000 6 7 8 9 10 6 3S 0.15491 7 3PX 0.00000 0.02951 8 3PY 0.00000 0.00000 0.02951 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09144 -0.02823 0.06374 0.00000 0.21894 11 2S 0.06103 -0.02880 0.06505 0.00000 0.20442 12 3 H 1S 0.09143 0.06932 -0.00742 0.00000 -0.02809 13 2S 0.06103 0.07074 -0.00757 0.00000 -0.04768 14 4 H 1S 0.09143 -0.04109 -0.05632 0.00000 -0.02809 15 2S 0.06103 -0.04194 -0.05748 0.00000 -0.04768 11 12 13 14 15 11 2S 0.19594 12 3 H 1S -0.04768 0.21894 13 2S -0.06133 0.20442 0.19595 14 4 H 1S -0.04768 -0.02809 -0.04768 0.21894 15 2S -0.06133 -0.04768 -0.06134 0.20443 0.19595 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05959 2 2S -0.01511 0.24701 3 2PX 0.00000 0.00000 0.34695 4 2PY 0.00000 0.00000 0.00000 0.34695 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03117 0.16297 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06311 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06310 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00205 0.03230 0.01579 0.08053 0.00000 11 2S -0.00375 0.04076 0.01450 0.07394 0.00000 12 3 H 1S -0.00205 0.03230 0.09523 0.00109 0.00000 13 2S -0.00375 0.04076 0.08744 0.00100 0.00000 14 4 H 1S -0.00205 0.03230 0.03346 0.06286 0.00000 15 2S -0.00375 0.04076 0.03072 0.05772 0.00000 6 7 8 9 10 6 3S 0.15491 7 3PX 0.00000 0.02951 8 3PY 0.00000 0.00000 0.02951 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03094 0.00526 0.02680 0.00000 0.21894 11 2S 0.04211 0.00723 0.03686 0.00000 0.13457 12 3 H 1S 0.03094 0.03170 0.00036 0.00000 -0.00014 13 2S 0.04211 0.04360 0.00050 0.00000 -0.00426 14 4 H 1S 0.03094 0.01114 0.02093 0.00000 -0.00014 15 2S 0.04210 0.01532 0.02878 0.00000 -0.00426 11 12 13 14 15 11 2S 0.19594 12 3 H 1S -0.00426 0.21894 13 2S -0.01796 0.13457 0.19595 14 4 H 1S -0.00426 -0.00014 -0.00426 0.21894 15 2S -0.01796 -0.00426 -0.01797 0.13457 0.19595 Gross orbital populations: 1 1 1 B 1S 1.99591 2 2S 0.61406 3 2PX 0.68720 4 2PY 0.68721 5 2PZ 0.00000 6 3S 0.50587 7 3PX 0.20686 8 3PY 0.20685 9 3PZ 0.00000 10 2 H 1S 0.53428 11 2S 0.49773 12 3 H 1S 0.53428 13 2S 0.49774 14 4 H 1S 0.53428 15 2S 0.49774 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700235 0.401241 0.401240 0.401238 2 H 0.401241 0.684023 -0.026623 -0.026628 3 H 0.401240 -0.026623 0.684032 -0.026634 4 H 0.401238 -0.026628 -0.026634 0.684039 Mulliken charges: 1 1 B 0.096046 2 H -0.032014 3 H -0.032016 4 H -0.032016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0993 YY= -9.0992 ZZ= -6.9935 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7020 YY= -0.7019 ZZ= 1.4038 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0054 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0054 XXY= 0.0018 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7525 YYYY= -22.7527 ZZZZ= -6.5890 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5842 XXZZ= -5.0523 YYZZ= -5.0523 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.426132513208D+00 E-N=-7.552791801298D+01 KE= 2.644255545427D+01 Symmetry A' KE= 2.644255545427D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.765722 10.848566 2 O -0.515485 0.913775 3 O -0.353117 0.729470 4 O -0.353098 0.729467 5 V -0.068103 0.644419 6 V 0.166871 0.955519 7 V 0.179826 0.641698 8 V 0.179849 0.641705 9 V 0.385634 1.290858 10 V 0.385639 1.290894 11 V 0.442615 1.580331 12 V 0.487681 1.162225 13 V 0.954197 2.408129 14 V 1.009895 2.447766 15 V 1.009929 2.447873 Total kinetic energy from orbitals= 2.644255545427D+01 1\1\GINC-CX1-29-15-2\SP\RB3LYP\6-31G\B1H3\SCAN-USER-1\05-Mar-2015\0\\# b3lyp/6-31g geom=connectivity pop=full\\Bh3 MO\\0,1\B,0,0.,0.00001741 ,0.\H,0,0.48282072,1.0901832,0.\H,0,-1.18551636,-0.12705114,0.\H,0,0.7 0269564,-0.96321909,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-26.605 9578\RMSD=4.743e-09\Dipole=-0.000001,0.0000246,0.\Quadrupole=-0.521884 4,-0.5218243,1.0437087,0.0000868,0.,0.\PG=CS [SG(B1H3)]\\@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 2.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Mar 5 20:20:35 2015.