Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87138/Gau-19561.inp" -scrdir="/home/scan-user-1/run/87138/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19562. 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 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6417217.cx1b/rwf ----------------------------------------------------------- # b3lyp/6-31g(d,p) geom=connectivity pop=full int=ultrafine ----------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -1.21945 -0.677 0. C -0.00004 -1.3752 -0.00001 C 1.21941 -0.67707 0.00001 C 1.27771 0.72055 0. C -1.27768 0.72061 0. H -2.142 -1.27038 0. H -0.00007 -2.4667 -0.00002 H 2.14193 -1.27049 0. H 2.28263 1.16004 0. H 0.00006 2.75139 -0.00001 H -2.28256 1.16017 0. B 0.00005 1.53292 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219449 -0.677003 0.000005 2 6 0 -0.000035 -1.375203 -0.000007 3 6 0 1.219408 -0.677068 0.000006 4 6 0 1.277714 0.720553 0.000001 5 6 0 -1.277676 0.720614 0.000002 6 1 0 -2.141999 -1.270379 0.000001 7 1 0 -0.000066 -2.466695 -0.000017 8 1 0 2.141931 -1.270485 0.000003 9 1 0 2.282631 1.160039 -0.000004 10 1 0 0.000060 2.751390 -0.000011 11 1 0 -2.282562 1.160171 -0.000002 12 5 0 0.000047 1.532921 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405152 0.000000 3 C 2.438856 1.405145 0.000000 4 C 2.861641 2.454555 1.398837 0.000000 5 C 1.398830 2.454551 2.861633 2.555390 0.000000 6 H 1.096902 2.144528 3.413367 3.957051 2.170509 7 H 2.165616 1.091492 2.165613 3.433843 3.433836 8 H 3.413370 2.144525 1.096902 2.170508 3.957043 9 H 3.954654 3.411454 2.122595 1.096817 3.587323 10 H 3.638830 4.126593 3.638837 2.399311 2.399304 11 H 2.122598 3.411460 3.954648 3.587315 1.096817 12 B 2.524071 2.908124 2.524063 1.514059 1.514073 6 7 8 9 10 6 H 0.000000 7 H 2.453375 0.000000 8 H 4.283930 2.453380 0.000000 9 H 5.048196 4.285313 2.434593 0.000000 10 H 4.556648 5.218085 4.556653 2.782540 0.000000 11 H 2.434611 4.285318 5.048191 4.565194 2.782507 12 B 3.528009 3.999616 3.527996 2.312841 1.218469 11 12 11 H 0.000000 12 B 2.312844 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219449 0.677003 -0.000005 2 6 0 -0.000035 1.375203 0.000007 3 6 0 1.219408 0.677068 -0.000006 4 6 0 1.277714 -0.720553 -0.000001 5 6 0 -1.277676 -0.720614 -0.000002 6 1 0 -2.141999 1.270379 -0.000001 7 1 0 -0.000066 2.466695 0.000017 8 1 0 2.141931 1.270485 -0.000003 9 1 0 2.282632 -1.160039 0.000004 10 1 0 0.000060 -2.751390 0.000011 11 1 0 -2.282562 -1.160171 0.000002 12 5 0 0.000047 -1.532921 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096448 5.3412500 2.7120704 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725156193 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -219.020522988 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37026 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39442 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84654 1.86832 2.00410 2.06992 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28187 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59188 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93107 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66279 3.86816 4.07555 4.38386 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 1 1 C 1S 0.70220 -0.70131 -0.02758 -0.00523 0.00486 2 2S 0.03473 -0.03484 -0.00191 -0.00074 0.00037 3 2PX -0.00011 0.00002 -0.00027 0.00001 -0.00005 4 2PY 0.00010 -0.00016 -0.00014 0.00026 -0.00029 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01135 0.01064 0.00831 0.00904 -0.00212 7 3PX -0.00158 0.00123 0.00370 0.00252 -0.00006 8 3PY 0.00089 -0.00101 -0.00067 -0.00363 0.00068 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00630 0.00642 -0.00012 -0.00007 0.00011 11 4YY -0.00633 0.00640 -0.00007 -0.00031 0.00039 12 4ZZ -0.00672 0.00667 0.00008 -0.00012 0.00000 13 4XY -0.00002 0.00004 -0.00011 -0.00006 0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.03843 0.00004 0.99209 0.00012 0.00000 17 2S 0.00133 0.00000 0.04954 0.00022 0.00001 18 2PX 0.00000 -0.00038 0.00000 0.00000 0.00002 19 2PY 0.00027 0.00000 0.00009 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00698 0.00001 -0.01834 -0.00514 -0.00019 22 3PX 0.00000 0.00190 0.00000 0.00001 -0.00015 23 3PY -0.00279 0.00000 0.00444 0.00355 0.00013 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00103 0.00000 -0.00906 0.00014 0.00001 26 4YY -0.00077 0.00000 -0.00898 0.00011 0.00000 27 4ZZ -0.00059 0.00000 -0.00944 0.00007 0.00000 28 4XY 0.00000 0.00013 0.00000 0.00000 -0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.70077 0.70274 -0.02758 -0.00486 -0.00523 32 2S 0.03466 0.03491 -0.00191 -0.00071 -0.00042 33 2PX 0.00011 0.00002 0.00027 -0.00001 -0.00005 34 2PY 0.00010 0.00016 -0.00014 0.00024 0.00031 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01133 -0.01066 0.00831 0.00886 0.00278 37 3PX 0.00158 0.00123 -0.00370 -0.00251 -0.00025 38 3PY 0.00089 0.00101 -0.00067 -0.00357 -0.00095 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00629 -0.00643 -0.00012 -0.00006 -0.00012 41 4YY -0.00632 -0.00642 -0.00007 -0.00028 -0.00041 42 4ZZ -0.00670 -0.00668 0.00008 -0.00012 -0.00001 43 4XY 0.00002 0.00004 0.00011 0.00006 0.00005 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00476 0.00482 -0.00017 0.67580 0.72748 47 2S 0.00006 -0.00001 0.00018 0.03430 0.03619 48 2PX 0.00000 -0.00001 -0.00003 0.00028 0.00037 49 2PY -0.00017 -0.00024 -0.00003 0.00033 0.00019 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00255 0.00308 -0.00395 -0.01861 -0.01080 52 3PX 0.00008 -0.00042 0.00167 0.00460 0.00090 53 3PY 0.00136 0.00196 -0.00113 -0.00335 0.00008 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00022 -0.00021 0.00009 -0.00585 -0.00657 56 4YY -0.00031 -0.00030 0.00013 -0.00596 -0.00650 57 4ZZ -0.00010 -0.00011 0.00007 -0.00618 -0.00690 58 4XY -0.00003 -0.00003 -0.00003 -0.00013 -0.00009 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00477 -0.00481 -0.00017 0.72764 -0.67563 62 2S 0.00006 0.00001 0.00018 0.03687 -0.03356 63 2PX 0.00000 -0.00001 0.00003 -0.00030 0.00035 64 2PY -0.00017 0.00023 -0.00003 0.00035 -0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00256 -0.00307 -0.00395 -0.01936 0.00940 67 3PX -0.00008 -0.00042 -0.00167 -0.00465 0.00056 68 3PY 0.00137 -0.00196 -0.00113 -0.00333 -0.00033 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00022 0.00021 0.00009 -0.00632 0.00612 71 4YY -0.00031 0.00030 0.00013 -0.00642 0.00605 72 4ZZ -0.00010 0.00011 0.00007 -0.00667 0.00642 73 4XY 0.00003 -0.00003 0.00003 0.00014 -0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00039 0.00038 0.00004 0.00001 0.00003 77 2S 0.00109 -0.00093 0.00063 0.00082 0.00004 78 3PX -0.00019 0.00022 0.00007 0.00004 -0.00003 79 3PY 0.00014 -0.00011 -0.00004 0.00001 0.00004 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00002 0.00000 -0.00062 -0.00015 -0.00001 82 2S 0.00055 0.00000 0.00090 -0.00072 -0.00003 83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00002 84 3PY -0.00010 0.00000 0.00033 -0.00001 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00039 -0.00038 0.00004 0.00001 -0.00003 87 2S 0.00109 0.00093 0.00063 0.00082 0.00002 88 3PX 0.00019 0.00022 -0.00007 -0.00004 -0.00004 89 3PY 0.00014 0.00011 -0.00004 0.00001 -0.00004 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00004 0.00002 -0.00005 -0.00054 -0.00034 92 2S -0.00002 0.00018 -0.00026 0.00026 0.00116 93 3PX -0.00005 -0.00006 0.00001 0.00029 0.00027 94 3PY 0.00001 0.00000 0.00004 -0.00009 -0.00014 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00007 0.00000 -0.00004 -0.00019 -0.00001 97 2S 0.00093 0.00000 0.00102 0.00306 0.00011 98 3PX 0.00000 -0.00001 0.00000 0.00001 -0.00014 99 3PY 0.00001 0.00000 -0.00001 -0.00002 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00004 -0.00002 -0.00005 -0.00057 0.00030 102 2S -0.00002 -0.00018 -0.00026 0.00035 -0.00113 103 3PX 0.00005 -0.00006 -0.00001 -0.00031 0.00025 104 3PY 0.00001 0.00000 0.00004 -0.00010 0.00013 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00057 0.00000 0.00005 -0.00039 -0.00001 108 2PX 0.00000 -0.00010 0.00000 0.00001 -0.00016 109 2PY -0.00020 0.00000 0.00010 0.00013 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00089 0.00000 0.00223 0.01115 0.00041 112 3PX 0.00000 0.00071 0.00000 -0.00011 0.00306 113 3PY 0.00152 0.00000 0.00243 0.00889 0.00033 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00012 0.00000 0.00010 -0.00019 -0.00001 116 4YY 0.00014 0.00000 0.00011 0.00020 0.00001 117 4ZZ -0.00015 0.00000 -0.00001 -0.00011 0.00000 118 4XY 0.00000 0.00004 0.00000 0.00001 -0.00018 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 1 1 C 1S -0.00010 -0.11460 -0.12305 -0.00127 0.07110 2 2S -0.00072 0.22054 0.24206 0.00261 -0.14802 3 2PX -0.00013 0.05969 -0.02031 0.07712 -0.01269 4 2PY -0.00006 -0.00496 -0.04544 0.15013 -0.16784 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00858 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112 3PX 0.00028 0.00322 0.00000 -0.00001 0.00000 113 3PY 0.00002 0.00088 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.22338 92 2S 0.15933 0.29768 93 3PX 0.00000 0.00000 0.00046 94 3PY 0.00000 0.00000 0.00000 0.00029 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 96 10 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 97 2S -0.00053 -0.00169 -0.00002 -0.00001 0.00000 98 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00006 101 11 H 1S 0.00000 -0.00053 0.00000 0.00000 0.00000 102 2S -0.00012 -0.00169 -0.00002 0.00000 0.00000 103 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00163 -0.00436 0.00000 -0.00012 0.00000 107 2S 0.02209 0.03354 0.00000 0.00119 0.00000 108 2PX 0.00000 0.00000 0.00046 0.00000 0.00000 109 2PY 0.07928 0.10884 0.00000 0.00205 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00039 111 3S 0.01006 -0.00316 0.00000 0.00038 0.00000 112 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 113 3PY 0.02351 0.04146 0.00000 0.00006 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 115 4XX -0.00083 -0.00539 0.00000 -0.00002 0.00000 116 4YY 0.00547 0.00821 0.00000 0.00017 0.00000 117 4ZZ -0.00030 -0.00100 0.00000 -0.00002 0.00000 118 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 101 102 103 104 105 101 11 H 1S 0.22338 102 2S 0.15933 0.29768 103 3PX 0.00000 0.00000 0.00046 104 3PY 0.00000 0.00000 0.00000 0.00029 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 106 12 B 1S 0.00000 0.00026 0.00000 0.00000 0.00000 107 2S -0.00026 -0.00472 0.00002 0.00000 0.00000 108 2PX -0.00103 -0.01652 0.00012 0.00002 0.00000 109 2PY -0.00005 -0.00089 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00299 -0.01467 0.00002 0.00002 0.00000 112 3PX -0.00222 -0.01551 0.00018 0.00005 0.00000 113 3PY -0.00070 -0.00203 -0.00002 -0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 115 4XX 0.00010 0.00058 0.00001 0.00000 0.00000 116 4YY -0.00001 -0.00036 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY -0.00002 -0.00022 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 B 1S 2.04676 107 2S -0.00109 0.18419 108 2PX 0.00000 0.00000 0.30300 109 2PY 0.00000 0.00000 0.00000 0.28269 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.13301 111 3S -0.02233 0.12944 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.07388 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.04072 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.06903 115 4XX -0.00184 0.00210 0.00000 0.00000 0.00000 116 4YY -0.00192 0.00266 0.00000 0.00000 0.00000 117 4ZZ -0.00143 -0.00575 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.15331 112 3PX 0.00000 0.05326 113 3PY 0.00000 0.00000 0.02165 114 3PZ 0.00000 0.00000 0.00000 0.09266 115 4XX 0.00320 0.00000 0.00000 0.00000 0.00137 116 4YY 0.00109 0.00000 0.00000 0.00000 -0.00022 117 4ZZ -0.00327 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00132 117 4ZZ -0.00001 0.00050 118 4XY 0.00000 0.00000 0.00176 119 4XZ 0.00000 0.00000 0.00000 0.00037 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71146 3 2PX 0.71733 4 2PY 0.75676 5 2PZ 0.57134 6 3S 0.49825 7 3PX 0.20948 8 3PY 0.18564 9 3PZ 0.47024 10 4XX -0.00306 11 4YY -0.00175 12 4ZZ -0.02462 13 4XY 0.01552 14 4XZ 0.00320 15 4YZ 0.00662 16 2 C 1S 1.99185 17 2S 0.69914 18 2PX 0.74891 19 2PY 0.70403 20 2PZ 0.62506 21 3S 0.49663 22 3PX 0.17479 23 3PY 0.16401 24 3PZ 0.51418 25 4XX 0.00053 26 4YY 0.00005 27 4ZZ -0.02441 28 4XY 0.01004 29 4XZ 0.00644 30 4YZ 0.00153 31 3 C 1S 1.99189 32 2S 0.71146 33 2PX 0.71734 34 2PY 0.75676 35 2PZ 0.57133 36 3S 0.49825 37 3PX 0.20948 38 3PY 0.18564 39 3PZ 0.47023 40 4XX -0.00306 41 4YY -0.00175 42 4ZZ -0.02462 43 4XY 0.01552 44 4XZ 0.00320 45 4YZ 0.00662 46 4 C 1S 1.99220 47 2S 0.70195 48 2PX 0.73914 49 2PY 0.73790 50 2PZ 0.56414 51 3S 0.57517 52 3PX 0.15437 53 3PY 0.16569 54 3PZ 0.49087 55 4XX -0.00259 56 4YY -0.00162 57 4ZZ -0.02167 58 4XY 0.00739 59 4XZ 0.00065 60 4YZ 0.00414 61 5 C 1S 1.99220 62 2S 0.70195 63 2PX 0.73915 64 2PY 0.73789 65 2PZ 0.56413 66 3S 0.57517 67 3PX 0.15438 68 3PY 0.16569 69 3PZ 0.49087 70 4XX -0.00259 71 4YY -0.00162 72 4ZZ -0.02167 73 4XY 0.00739 74 4XZ 0.00065 75 4YZ 0.00414 76 6 H 1S 0.54553 77 2S 0.46802 78 3PX 0.00596 79 3PY 0.00357 80 3PZ 0.00301 81 7 H 1S 0.54450 82 2S 0.46888 83 3PX 0.00203 84 3PY 0.00744 85 3PZ 0.00364 86 8 H 1S 0.54553 87 2S 0.46802 88 3PX 0.00596 89 3PY 0.00357 90 3PZ 0.00301 91 9 H 1S 0.54364 92 2S 0.48379 93 3PX 0.00668 94 3PY 0.00365 95 3PZ 0.00327 96 10 H 1S 0.52186 97 2S 0.69703 98 3PX 0.00075 99 3PY 0.00415 100 3PZ 0.00090 101 11 H 1S 0.54364 102 2S 0.48379 103 3PX 0.00668 104 3PY 0.00365 105 3PZ 0.00327 106 12 B 1S 1.99142 107 2S 0.52329 108 2PX 0.63103 109 2PY 0.59862 110 2PZ 0.30111 111 3S 0.36549 112 3PX 0.17356 113 3PY 0.13837 114 3PZ 0.30465 115 4XX 0.01522 116 4YY 0.01806 117 4ZZ -0.01500 118 4XY 0.01641 119 4XZ 0.00454 120 4YZ 0.00301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860436 0.528385 -0.039742 -0.031098 0.574412 0.322495 2 C 0.528385 4.990310 0.528392 -0.037406 -0.037406 -0.070278 3 C -0.039742 0.528392 4.860437 0.574406 -0.031099 0.007307 4 C -0.031098 -0.037406 0.574406 4.812589 -0.011783 0.000212 5 C 0.574412 -0.037406 -0.031099 -0.011783 4.812599 -0.052679 6 H 0.322495 -0.070278 0.007307 0.000212 -0.052679 0.836428 7 H -0.054931 0.340043 -0.054931 0.006201 0.006201 -0.009969 8 H 0.007307 -0.070278 0.322495 -0.052679 0.000212 -0.000271 9 H 0.000827 0.008781 -0.043544 0.310662 0.003115 0.000018 10 H 0.001129 0.001589 0.001128 -0.026247 -0.026248 -0.000189 11 H -0.043544 0.008781 0.000827 0.003114 0.310662 -0.016108 12 B -0.017382 -0.078134 -0.017383 0.559752 0.559743 0.009124 7 8 9 10 11 12 1 C -0.054931 0.007307 0.000827 0.001129 -0.043544 -0.017382 2 C 0.340043 -0.070278 0.008781 0.001589 0.008781 -0.078134 3 C -0.054931 0.322495 -0.043544 0.001128 0.000827 -0.017383 4 C 0.006201 -0.052679 0.310662 -0.026247 0.003114 0.559752 5 C 0.006201 0.000212 0.003115 -0.026248 0.310662 0.559743 6 H -0.009969 -0.000271 0.000018 -0.000189 -0.016108 0.009124 7 H 0.803719 -0.009969 -0.000283 0.000012 -0.000283 0.000675 8 H -0.009969 0.836427 -0.016108 -0.000189 0.000018 0.009124 9 H -0.000283 -0.016108 0.840727 -0.002386 -0.000154 -0.060628 10 H 0.000012 -0.000189 -0.002386 0.957650 -0.002386 0.320823 11 H -0.000283 0.000018 -0.000154 -0.002386 0.840724 -0.060626 12 B 0.000675 0.009124 -0.060628 0.320823 -0.060626 3.844686 Mulliken charges: 1 1 C -0.108293 2 C -0.112779 3 C -0.108294 4 C -0.107724 5 C -0.107728 6 H -0.026091 7 H -0.026484 8 H -0.026091 9 H -0.041028 10 H -0.224687 11 H -0.041027 12 B -0.069775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134385 2 C -0.139263 3 C -0.134385 4 C -0.148751 5 C -0.148755 12 B -0.294462 Electronic spatial extent (au): = 498.8885 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 2.8456 Z= 0.0000 Tot= 2.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8547 YY= -49.9598 ZZ= -41.9730 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4078 YY= -4.6973 ZZ= 3.2895 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 28.3867 ZZZ= 0.0000 XYY= -0.0006 XXY= 4.6396 XXZ= 0.0000 XZZ= -0.0001 YZZ= 2.6205 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7246 YYYY= -431.1263 ZZZZ= -47.1654 XXXY= 0.0006 XXXZ= 0.0000 YYYX= 0.0017 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.8739 XXZZ= -70.9373 YYZZ= -73.2482 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 1.883725156193D+02 E-N=-8.921768116167D+02 KE= 2.169336942075D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983693 15.881610 2 O -9.983681 15.881909 3 O -9.974438 15.881888 4 O -9.945110 15.885272 5 O -9.945099 15.882193 6 O -6.473508 10.794163 7 O -0.604372 1.482789 8 O -0.519544 1.545490 9 O -0.460827 1.456065 10 O -0.366487 1.372271 11 O -0.321696 1.195499 12 O -0.289486 1.007704 13 O -0.209361 1.125899 14 O -0.203721 1.191597 15 O -0.189952 1.356838 16 O -0.168846 1.194385 17 O -0.132096 0.906046 18 O -0.091689 1.084259 19 O -0.083755 1.295854 20 O -0.034925 1.075213 21 O 0.010945 0.969902 22 V 0.214720 1.289223 23 V 0.232489 1.099628 24 V 0.268331 0.888364 25 V 0.315178 0.947924 26 V 0.335096 0.981605 27 V 0.352888 1.100912 28 V 0.357847 1.100416 29 V 0.370256 1.382086 30 V 0.410179 1.125471 31 V 0.452208 0.955163 32 V 0.489629 1.085570 33 V 0.509227 1.511979 34 V 0.516742 1.425023 35 V 0.612086 1.544982 36 V 0.617836 1.446946 37 V 0.679229 1.651903 38 V 0.690863 1.428454 39 V 0.738068 1.921202 40 V 0.760964 1.994120 41 V 0.788311 1.970213 42 V 0.802270 2.084138 43 V 0.804199 2.149426 44 V 0.817541 2.119904 45 V 0.825922 2.289902 46 V 0.837386 2.667439 47 V 0.856132 2.206469 48 V 0.868629 2.260712 49 V 0.936997 2.300767 50 V 0.989318 2.232144 51 V 1.006236 2.605989 52 V 1.011657 2.496295 53 V 1.032364 2.519735 54 V 1.034800 2.496517 55 V 1.056002 2.570126 56 V 1.113521 2.435460 57 V 1.134126 2.828524 58 V 1.163352 2.259023 59 V 1.188196 2.367777 60 V 1.266274 2.038034 61 V 1.282798 2.041602 62 V 1.306471 2.270061 63 V 1.394420 2.305668 64 V 1.397468 2.146161 65 V 1.409137 2.067976 66 V 1.488283 2.376437 67 V 1.559732 2.400136 68 V 1.583204 2.453174 69 V 1.617836 2.466780 70 V 1.622273 2.488409 71 V 1.637275 2.536533 72 V 1.755730 2.534566 73 V 1.846540 2.881391 74 V 1.868318 2.740634 75 V 2.004104 3.012136 76 V 2.069915 3.104570 77 V 2.072546 3.203684 78 V 2.089773 2.872192 79 V 2.116607 3.220033 80 V 2.117592 2.876567 81 V 2.152676 3.228560 82 V 2.186105 3.296759 83 V 2.203946 2.970409 84 V 2.281873 3.355302 85 V 2.363442 3.298125 86 V 2.456290 3.442402 87 V 2.481781 3.438515 88 V 2.503545 3.432227 89 V 2.520502 3.565081 90 V 2.530117 3.130151 91 V 2.536538 3.482617 92 V 2.587951 3.342035 93 V 2.591885 3.315385 94 V 2.603341 3.310580 95 V 2.666481 3.945688 96 V 2.668490 3.774729 97 V 2.676804 3.775413 98 V 2.739078 3.473972 99 V 2.748373 3.775515 100 V 2.779169 3.589702 101 V 2.810197 3.812715 102 V 2.880844 3.957074 103 V 2.919800 3.747145 104 V 2.931065 4.242884 105 V 3.133272 4.236091 106 V 3.194703 4.507602 107 V 3.242016 4.699051 108 V 3.316868 4.544175 109 V 3.414971 4.723888 110 V 3.422558 4.843695 111 V 3.508848 4.934456 112 V 3.620234 5.378412 113 V 3.662794 5.261537 114 V 3.868164 7.271280 115 V 4.075551 6.016494 116 V 4.383856 10.062373 117 V 4.417084 10.158630 118 V 4.611033 10.126478 119 V 4.681640 9.930529 120 V 4.951354 10.037990 Total kinetic energy from orbitals= 2.169336942075D+02 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\30-Ja n-2014\0\\# b3lyp/6-31g(d,p) geom=connectivity pop=full int=ultrafine\ \Title Card Required\\-1,1\C,0,-1.21944873,-0.67700327,0.00000483\C,0, -0.00003501,-1.37520345,-0.00000651\C,0,1.21940769,-0.67706822,0.00000 633\C,0,1.27771413,0.72055331,0.00000064\C,0,-1.27767623,0.72061431,0. 00000181\H,0,-2.14199918,-1.27037867,0.00000135\H,0,-0.0000662,-2.4666 9515,-0.00001704\H,0,2.14193126,-1.27048516,0.00000254\H,0,2.2826315,1 .1600389,-0.00000357\H,0,0.0000604,2.75138974,-0.00001051\H,0,-2.28256 232,1.16017134,-0.00000157\B,0,0.00004668,1.53292059,-0.00000276\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-219.020523\RMSD=4.259e-09\Dipole=-0 .0000336,-1.1195364,-0.0000021\Quadrupole=1.0466445,-3.4923036,2.44565 91,-0.0001433,0.,0.0000195\PG=C01 [X(C5H6B1)]\\@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 1 minutes 7.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 20:42:33 2014.