Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71684/Gau-13712.inp -scrdir=/home/scan-user-1/run/71684/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 13713. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3808533.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- BC5H6_631G_AVC -------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.41182 -0.0708 0.00005 C -0.00645 -0.0777 0.00054 C 0.74612 1.10482 0. C -1.47227 2.3859 -0.00153 C -2.12025 1.1429 -0.00095 H -1.95666 -1.01437 0.00047 H 0.49697 -1.04984 0.00133 H 1.83642 0.98864 0.00041 H 0.65064 3.50091 -0.00157 H -2.11811 3.27198 -0.0023 H -3.21386 1.09273 -0.00127 B 0.04143 2.44583 -0.00109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4054 estimate D2E/DX2 ! ! R2 R(1,5) 1.4053 estimate D2E/DX2 ! ! R3 R(1,6) 1.0896 estimate D2E/DX2 ! ! R4 R(2,3) 1.4017 estimate D2E/DX2 ! ! R5 R(2,7) 1.0948 estimate D2E/DX2 ! ! R6 R(3,8) 1.0965 estimate D2E/DX2 ! ! R7 R(3,12) 1.5149 estimate D2E/DX2 ! ! R8 R(4,5) 1.4018 estimate D2E/DX2 ! ! R9 R(4,10) 1.0965 estimate D2E/DX2 ! ! R10 R(4,12) 1.5149 estimate D2E/DX2 ! ! R11 R(5,11) 1.0948 estimate D2E/DX2 ! ! R12 R(9,12) 1.2183 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.5537 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7218 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.7246 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1917 estimate D2E/DX2 ! ! A5 A(1,2,7) 117.6591 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.1492 estimate D2E/DX2 ! ! A7 A(2,3,8) 116.3905 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.8052 estimate D2E/DX2 ! ! A9 A(8,3,12) 123.8043 estimate D2E/DX2 ! ! A10 A(5,4,10) 116.3798 estimate D2E/DX2 ! ! A11 A(5,4,12) 119.8002 estimate D2E/DX2 ! ! A12 A(10,4,12) 123.82 estimate D2E/DX2 ! ! A13 A(1,5,4) 122.195 estimate D2E/DX2 ! ! A14 A(1,5,11) 117.6459 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.1592 estimate D2E/DX2 ! ! A16 A(3,12,4) 115.4543 estimate D2E/DX2 ! ! A17 A(3,12,9) 122.2759 estimate D2E/DX2 ! ! A18 A(4,12,9) 122.2698 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0032 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.998 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.001 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0009 estimate D2E/DX2 ! ! D6 D(2,1,5,11) -179.9982 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 179.9997 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 0.0006 estimate D2E/DX2 ! ! D9 D(1,2,3,8) -179.9975 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 0.0033 estimate D2E/DX2 ! ! D11 D(7,2,3,8) -0.0005 estimate D2E/DX2 ! ! D12 D(7,2,3,12) -179.9997 estimate D2E/DX2 ! ! D13 D(2,3,12,4) -0.0013 estimate D2E/DX2 ! ! D14 D(2,3,12,9) 179.9988 estimate D2E/DX2 ! ! D15 D(8,3,12,4) 179.9996 estimate D2E/DX2 ! ! D16 D(8,3,12,9) -0.0003 estimate D2E/DX2 ! ! D17 D(10,4,5,1) -179.9999 estimate D2E/DX2 ! ! D18 D(10,4,5,11) -0.0008 estimate D2E/DX2 ! ! D19 D(12,4,5,1) 0.001 estimate D2E/DX2 ! ! D20 D(12,4,5,11) -179.9998 estimate D2E/DX2 ! ! D21 D(5,4,12,3) -0.0008 estimate D2E/DX2 ! ! D22 D(5,4,12,9) 179.999 estimate D2E/DX2 ! ! D23 D(10,4,12,3) -179.9998 estimate D2E/DX2 ! ! D24 D(10,4,12,9) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411818 -0.070795 0.000050 2 6 0 -0.006454 -0.077701 0.000541 3 6 0 0.746120 1.104823 -0.000004 4 6 0 -1.472273 2.385900 -0.001526 5 6 0 -2.120249 1.142896 -0.000954 6 1 0 -1.956663 -1.014368 0.000471 7 1 0 0.496972 -1.049840 0.001327 8 1 0 1.836415 0.988637 0.000409 9 1 0 0.650644 3.500907 -0.001569 10 1 0 -2.118111 3.271979 -0.002300 11 1 0 -3.213860 1.092734 -0.001271 12 5 0 0.041432 2.445830 -0.001085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405381 0.000000 3 C 2.457392 1.401689 0.000000 4 C 2.457439 2.866698 2.561724 0.000000 5 C 1.405319 2.440899 2.866622 1.401760 0.000000 6 H 1.089581 2.163483 3.434532 3.434598 2.163458 7 H 2.145230 1.094757 2.169020 3.960081 3.414373 8 H 3.416638 2.129141 1.096468 3.591624 3.959670 9 H 4.124416 3.638436 2.397986 2.397919 3.638415 10 H 3.416576 3.959730 3.591711 1.096469 2.129084 11 H 2.145031 3.414290 3.959999 2.169194 1.094761 12 B 2.906086 2.523986 1.514888 1.514891 2.523985 6 7 8 9 10 6 H 0.000000 7 H 2.453892 0.000000 8 H 4.289460 2.439159 0.000000 9 H 5.213997 4.553342 2.778049 0.000000 10 H 4.289387 5.051415 4.566392 2.778203 0.000000 11 H 2.453656 4.284963 5.051348 4.553426 2.439216 12 B 3.995667 3.525228 2.312007 1.218330 2.312174 11 12 11 H 0.000000 12 B 3.525308 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5081561 5.3263759 2.7078705 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.2473024904 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462847. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020485308 A.U. after 13 cycles Convg = 0.5878D-08 -V/T = 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.98388 -9.98386 -9.97455 -9.94541 -9.94540 Alpha occ. eigenvalues -- -6.47338 -0.60393 -0.51913 -0.46063 -0.36680 Alpha occ. eigenvalues -- -0.32191 -0.28963 -0.20928 -0.20379 -0.19034 Alpha occ. eigenvalues -- -0.16902 -0.13175 -0.09081 -0.08400 -0.03457 Alpha occ. eigenvalues -- 0.01100 Alpha virt. eigenvalues -- 0.21403 0.23266 0.26886 0.31567 0.33535 Alpha virt. eigenvalues -- 0.35265 0.35761 0.36974 0.41056 0.45273 Alpha virt. eigenvalues -- 0.48940 0.50845 0.51643 0.61201 0.61808 Alpha virt. eigenvalues -- 0.67953 0.69090 0.73652 0.76107 0.78725 Alpha virt. eigenvalues -- 0.80259 0.80398 0.81731 0.82554 0.83653 Alpha virt. eigenvalues -- 0.85625 0.86835 0.93673 0.99070 1.00731 Alpha virt. eigenvalues -- 1.01266 1.03314 1.03523 1.05510 1.11396 Alpha virt. eigenvalues -- 1.13376 1.16385 1.18847 1.26568 1.28197 Alpha virt. eigenvalues -- 1.30496 1.39251 1.39757 1.40945 1.48899 Alpha virt. eigenvalues -- 1.55988 1.58191 1.61699 1.62179 1.63682 Alpha virt. eigenvalues -- 1.75649 1.84553 1.86958 2.00644 2.07068 Alpha virt. eigenvalues -- 2.07138 2.08961 2.11741 2.11806 2.15072 Alpha virt. eigenvalues -- 2.18530 2.20249 2.27803 2.36309 2.45561 Alpha virt. eigenvalues -- 2.48178 2.50199 2.52220 2.53092 2.53794 Alpha virt. eigenvalues -- 2.58731 2.59131 2.60483 2.66635 2.66828 Alpha virt. eigenvalues -- 2.67814 2.73986 2.74763 2.77981 2.80791 Alpha virt. eigenvalues -- 2.88043 2.92077 2.93228 3.13208 3.19452 Alpha virt. eigenvalues -- 3.24079 3.31705 3.42002 3.42589 3.50743 Alpha virt. eigenvalues -- 3.62015 3.66443 3.86874 4.07494 4.38343 Alpha virt. eigenvalues -- 4.41683 4.60971 4.68150 4.94994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990256 0.527907 -0.037377 -0.037372 0.527966 0.340577 2 C 0.527907 4.861462 0.573574 -0.030826 -0.039357 -0.055120 3 C -0.037377 0.573574 4.814194 -0.011776 -0.030817 0.006167 4 C -0.037372 -0.030826 -0.011776 4.814320 0.573541 0.006167 5 C 0.527966 -0.039357 -0.030817 0.573541 4.861461 -0.055118 6 H 0.340577 -0.055120 0.006167 0.006167 -0.055118 0.803315 7 H -0.070261 0.322525 -0.052933 0.000222 0.007301 -0.009982 8 H 0.008677 -0.043469 0.311328 0.003092 0.000802 -0.000278 9 H 0.001611 0.001152 -0.026661 -0.026665 0.001151 0.000012 10 H 0.008676 0.000802 0.003091 0.311327 -0.043467 -0.000278 11 H -0.070262 0.007302 0.000223 -0.052925 0.322516 -0.009987 12 B -0.078060 -0.016897 0.559828 0.559792 -0.016893 0.000665 7 8 9 10 11 12 1 C -0.070261 0.008677 0.001611 0.008676 -0.070262 -0.078060 2 C 0.322525 -0.043469 0.001152 0.000802 0.007302 -0.016897 3 C -0.052933 0.311328 -0.026661 0.003091 0.000223 0.559828 4 C 0.000222 0.003092 -0.026665 0.311327 -0.052925 0.559792 5 C 0.007301 0.000802 0.001151 -0.043467 0.322516 -0.016893 6 H -0.009982 -0.000278 0.000012 -0.000278 -0.009987 0.000665 7 H 0.835962 -0.015829 -0.000192 0.000018 -0.000267 0.009114 8 H -0.015829 0.839223 -0.002356 -0.000152 0.000018 -0.060537 9 H -0.000192 -0.002356 0.959788 -0.002355 -0.000192 0.320141 10 H 0.000018 -0.000152 -0.002355 0.839205 -0.015824 -0.060516 11 H -0.000267 0.000018 -0.000192 -0.015824 0.835962 0.009111 12 B 0.009114 -0.060537 0.320141 -0.060516 0.009111 3.842070 Mulliken atomic charges: 1 1 C -0.112337 2 C -0.109055 3 C -0.108839 4 C -0.108896 5 C -0.109086 6 H -0.026141 7 H -0.025678 8 H -0.040519 9 H -0.225433 10 H -0.040526 11 H -0.025674 12 B -0.067816 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138478 2 C -0.134733 3 C -0.149358 4 C -0.149422 5 C -0.134760 12 B -0.293249 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 768.8403 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0512 Y= -7.8515 Z= 0.0034 Tot= 8.1150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8108 YY= -59.9837 ZZ= -41.9822 XY= 1.4347 XZ= -0.0012 YZ= 0.0083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4481 YY= -10.7248 ZZ= 7.2767 XY= 1.4347 XZ= -0.0012 YZ= 0.0083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 89.3491 YYY= -200.2621 ZZZ= 0.0637 XYY= 27.9151 XXY= -55.9351 XXZ= 0.0243 XZZ= 29.0804 YZZ= -49.3101 YYZ= 0.0459 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -489.2573 YYYY= -888.0700 ZZZZ= -47.1888 XXXY= 103.2200 XXXZ= -0.0935 YYYX= 87.4721 YYYZ= 0.2525 ZZZX= -0.0968 ZZZY= 0.1834 XXYY= -215.6251 XXZZ= -91.7127 YYZZ= -130.4908 XXYZ= 0.0650 YYXZ= -0.0278 ZZXY= 33.2861 N-N= 1.882473024904D+02 E-N=-8.919182174299D+02 KE= 2.169241939591D+02 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 6 0.000645526 0.001049909 0.000002133 2 6 0.001370889 0.003208509 -0.000007464 3 6 -0.002898988 -0.000802762 0.000001767 4 6 0.000777567 -0.002925978 0.000001287 5 6 0.002061241 0.002840448 -0.000000245 6 1 -0.000642569 -0.001105646 0.000000999 7 1 0.000196562 -0.001391357 0.000001396 8 1 -0.000041701 -0.000552021 0.000001100 9 1 0.000116126 0.000182279 -0.000000142 10 1 -0.000443050 -0.000299815 0.000000285 11 1 -0.001304197 -0.000503148 -0.000000858 12 5 0.000162594 0.000299580 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003208509 RMS 0.001184903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002400085 RMS 0.000656711 Search for a local minimum. Step number 1 out of a maximum of 64 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 --- 0.01098 0.01318 0.01495 0.01582 0.01873 Eigenvalues --- 0.02018 0.02031 0.02043 0.02047 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23374 0.30038 Eigenvalues --- 0.30504 0.34076 0.34076 0.34268 0.34269 Eigenvalues --- 0.34861 0.42065 0.42910 0.44879 0.45335 RFO step: Lambda=-7.23269554D-05 EMin= 1.09828770D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00232472 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65579 -0.00044 0.00000 -0.00101 -0.00101 2.65477 R2 2.65567 -0.00040 0.00000 -0.00091 -0.00091 2.65476 R3 2.05901 0.00128 0.00000 0.00367 0.00367 2.06268 R4 2.64881 -0.00239 0.00000 -0.00528 -0.00528 2.64353 R5 2.06879 0.00133 0.00000 0.00387 0.00387 2.07266 R6 2.07202 0.00002 0.00000 0.00005 0.00005 2.07207 R7 2.86272 -0.00061 0.00000 -0.00196 -0.00196 2.86077 R8 2.64894 -0.00240 0.00000 -0.00529 -0.00529 2.64365 R9 2.07203 0.00002 0.00000 0.00006 0.00006 2.07208 R10 2.86273 -0.00063 0.00000 -0.00200 -0.00199 2.86073 R11 2.06880 0.00133 0.00000 0.00387 0.00387 2.07267 R12 2.30231 0.00022 0.00000 0.00092 0.00092 2.30323 A1 2.10406 -0.00027 0.00000 -0.00131 -0.00131 2.10275 A2 2.08954 0.00013 0.00000 0.00063 0.00063 2.09017 A3 2.08959 0.00014 0.00000 0.00068 0.00068 2.09027 A4 2.13265 -0.00010 0.00000 -0.00052 -0.00052 2.13213 A5 2.05354 -0.00042 0.00000 -0.00270 -0.00270 2.05084 A6 2.09700 0.00052 0.00000 0.00321 0.00321 2.10021 A7 2.03140 -0.00094 0.00000 -0.00523 -0.00523 2.02616 A8 2.09100 0.00074 0.00000 0.00341 0.00341 2.09441 A9 2.16079 0.00019 0.00000 0.00182 0.00182 2.16261 A10 2.03121 -0.00094 0.00000 -0.00524 -0.00524 2.02597 A11 2.09091 0.00075 0.00000 0.00346 0.00346 2.09436 A12 2.16107 0.00019 0.00000 0.00179 0.00178 2.16285 A13 2.13270 -0.00012 0.00000 -0.00057 -0.00057 2.13213 A14 2.05331 -0.00041 0.00000 -0.00263 -0.00263 2.05068 A15 2.09717 0.00052 0.00000 0.00320 0.00320 2.10037 A16 2.01506 -0.00100 0.00000 -0.00447 -0.00447 2.01059 A17 2.13412 0.00050 0.00000 0.00223 0.00223 2.13635 A18 2.13401 0.00050 0.00000 0.00224 0.00224 2.13625 D1 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D3 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D10 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D11 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D13 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D14 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D19 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D22 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.008042 0.001800 NO RMS Displacement 0.002326 0.001200 NO Predicted change in Energy=-3.617277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410898 -0.069236 0.000059 2 6 0 -0.006065 -0.075203 0.000503 3 6 0 0.743610 1.105854 0.000000 4 6 0 -1.470121 2.384229 -0.001537 5 6 0 -2.118307 1.144495 -0.000946 6 1 0 -1.956676 -1.014512 0.000498 7 1 0 0.496325 -1.050181 0.001297 8 1 0 1.833451 0.985250 0.000440 9 1 0 0.651845 3.503010 -0.001563 10 1 0 -2.119540 3.267723 -0.002315 11 1 0 -3.213861 1.092064 -0.001265 12 5 0 0.042391 2.447509 -0.001084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404846 0.000000 3 C 2.454128 1.398895 0.000000 4 C 2.454180 2.862214 2.556336 0.000000 5 C 1.404839 2.439105 2.862178 1.398959 0.000000 6 H 1.091522 2.164991 3.433292 3.433392 2.165049 7 H 2.144704 1.096804 2.170170 3.957535 3.413636 8 H 3.411414 2.123295 1.096494 3.587581 3.954966 9 H 4.125028 3.638194 2.398913 2.398836 3.638178 10 H 3.411375 3.954989 3.587661 1.096498 2.123230 11 H 2.144597 3.413572 3.957496 2.170327 1.096808 12 B 2.906210 2.523177 1.513852 1.513835 2.523185 6 7 8 9 10 6 H 0.000000 7 H 2.453260 0.000000 8 H 4.285337 2.435341 0.000000 9 H 5.216550 4.555847 2.781243 0.000000 10 H 4.285332 5.048471 4.564628 2.781355 0.000000 11 H 2.453198 4.284239 5.048443 4.555914 2.435372 12 B 3.997731 3.527023 2.312163 1.218818 2.312293 11 12 11 H 0.000000 12 B 3.527097 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5136019 5.3392757 2.7125193 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3878405840 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462847. SCF Done: E(RB3LYP) = -219.020524302 A.U. after 8 cycles Convg = 0.6108D-08 -V/T = 2.0096 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 6 -0.000252227 -0.000438388 -0.000000937 2 6 0.000380318 0.000200361 0.000002414 3 6 -0.000387066 -0.000012767 -0.000000749 4 6 0.000189013 -0.000349872 0.000000699 5 6 -0.000025716 0.000447961 -0.000000476 6 1 -0.000015691 -0.000011687 -0.000000359 7 1 -0.000062428 -0.000097374 -0.000000304 8 1 0.000154347 -0.000103003 -0.000000426 9 1 -0.000037848 -0.000083225 0.000000212 10 1 -0.000152266 0.000092878 -0.000000108 11 1 -0.000051523 -0.000086055 0.000000278 12 5 0.000261088 0.000441171 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447961 RMS 0.000190851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000234558 RMS 0.000094859 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.90D-05 DEPred=-3.62D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 1.62D-02 DXNew= 5.0454D-01 4.8620D-02 Trust test= 1.08D+00 RLast= 1.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01098 0.01320 0.01493 0.01579 0.01873 Eigenvalues --- 0.02018 0.02031 0.02043 0.02047 0.14858 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.20255 0.22000 0.22121 0.23436 0.30272 Eigenvalues --- 0.30501 0.33593 0.34076 0.34268 0.34536 Eigenvalues --- 0.35180 0.42057 0.43027 0.44879 0.47875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.03082621D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08386 -0.08386 Iteration 1 RMS(Cart)= 0.00051542 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65477 0.00021 -0.00008 0.00059 0.00051 2.65528 R2 2.65476 0.00022 -0.00008 0.00060 0.00052 2.65528 R3 2.06268 0.00002 0.00031 -0.00016 0.00015 2.06282 R4 2.64353 0.00000 -0.00044 0.00031 -0.00014 2.64339 R5 2.07266 0.00006 0.00032 -0.00005 0.00028 2.07294 R6 2.07207 0.00016 0.00000 0.00052 0.00052 2.07260 R7 2.86077 0.00010 -0.00016 0.00044 0.00027 2.86104 R8 2.64365 -0.00001 -0.00044 0.00029 -0.00015 2.64350 R9 2.07208 0.00017 0.00000 0.00052 0.00053 2.07261 R10 2.86073 0.00010 -0.00017 0.00045 0.00028 2.86102 R11 2.07267 0.00006 0.00032 -0.00005 0.00027 2.07294 R12 2.30323 -0.00009 0.00008 -0.00048 -0.00040 2.30283 A1 2.10275 -0.00021 -0.00011 -0.00086 -0.00097 2.10178 A2 2.09017 0.00010 0.00005 0.00043 0.00048 2.09065 A3 2.09027 0.00010 0.00006 0.00043 0.00049 2.09076 A4 2.13213 0.00005 -0.00004 0.00031 0.00027 2.13240 A5 2.05084 -0.00012 -0.00023 -0.00063 -0.00086 2.04999 A6 2.10021 0.00007 0.00027 0.00031 0.00058 2.10080 A7 2.02616 -0.00016 -0.00044 -0.00063 -0.00107 2.02509 A8 2.09441 0.00017 0.00029 0.00060 0.00089 2.09529 A9 2.16261 0.00000 0.00015 0.00003 0.00019 2.16280 A10 2.02597 -0.00017 -0.00044 -0.00064 -0.00108 2.02489 A11 2.09436 0.00018 0.00029 0.00062 0.00091 2.09528 A12 2.16285 -0.00001 0.00015 0.00001 0.00016 2.16301 A13 2.13213 0.00004 -0.00005 0.00029 0.00024 2.13238 A14 2.05068 -0.00012 -0.00022 -0.00062 -0.00084 2.04984 A15 2.10037 0.00007 0.00027 0.00033 0.00059 2.10097 A16 2.01059 -0.00023 -0.00037 -0.00097 -0.00135 2.00924 A17 2.13635 0.00012 0.00019 0.00049 0.00067 2.13702 A18 2.13625 0.00012 0.00019 0.00049 0.00067 2.13692 D1 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D2 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 3.14158 0.00000 0.00000 0.00002 0.00001 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 3.14157 0.00000 -0.00001 0.00004 0.00004 -3.14158 D10 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D13 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D14 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D20 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001778 0.001800 YES RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-1.134863D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 -DE/DX = 0.0002 ! ! R2 R(1,5) 1.4048 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0968 -DE/DX = 0.0001 ! ! R6 R(3,8) 1.0965 -DE/DX = 0.0002 ! ! R7 R(3,12) 1.5139 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.399 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0965 -DE/DX = 0.0002 ! ! R10 R(4,12) 1.5138 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0968 -DE/DX = 0.0001 ! ! R12 R(9,12) 1.2188 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 120.4786 -DE/DX = -0.0002 ! ! A2 A(2,1,6) 119.7577 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 119.7637 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 122.162 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.5047 -DE/DX = -0.0001 ! ! A6 A(3,2,7) 120.3334 -DE/DX = 0.0001 ! ! A7 A(2,3,8) 116.0906 -DE/DX = -0.0002 ! ! A8 A(2,3,12) 120.0008 -DE/DX = 0.0002 ! ! A9 A(8,3,12) 123.9087 -DE/DX = 0.0 ! ! A10 A(5,4,10) 116.0795 -DE/DX = -0.0002 ! ! A11 A(5,4,12) 119.9982 -DE/DX = 0.0002 ! ! A12 A(10,4,12) 123.9223 -DE/DX = 0.0 ! ! A13 A(1,5,4) 122.1622 -DE/DX = 0.0 ! ! A14 A(1,5,11) 117.4953 -DE/DX = -0.0001 ! ! A15 A(4,5,11) 120.3425 -DE/DX = 0.0001 ! ! A16 A(3,12,4) 115.1982 -DE/DX = -0.0002 ! ! A17 A(3,12,9) 122.4036 -DE/DX = 0.0001 ! ! A18 A(4,12,9) 122.3982 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0012 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9996 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0012 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -180.0006 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.9998 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) -0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,8) -180.0013 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -0.0012 -DE/DX = 0.0 ! ! D11 D(7,2,3,8) 0.0003 -DE/DX = 0.0 ! ! D12 D(7,2,3,12) -179.9995 -DE/DX = 0.0 ! ! D13 D(2,3,12,4) 0.0003 -DE/DX = 0.0 ! ! D14 D(2,3,12,9) 180.0005 -DE/DX = 0.0 ! ! D15 D(8,3,12,4) 180.0004 -DE/DX = 0.0 ! ! D16 D(8,3,12,9) 0.0006 -DE/DX = 0.0 ! ! D17 D(10,4,5,1) 179.9998 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D19 D(12,4,5,1) -0.0006 -DE/DX = 0.0 ! ! D20 D(12,4,5,11) -180.0003 -DE/DX = 0.0 ! ! D21 D(5,4,12,3) 0.0006 -DE/DX = 0.0 ! ! D22 D(5,4,12,9) 180.0004 -DE/DX = 0.0 ! ! D23 D(10,4,12,3) -179.9999 -DE/DX = 0.0 ! ! D24 D(10,4,12,9) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410898 -0.069236 0.000059 2 6 0 -0.006065 -0.075203 0.000503 3 6 0 0.743610 1.105854 0.000000 4 6 0 -1.470121 2.384229 -0.001537 5 6 0 -2.118307 1.144495 -0.000946 6 1 0 -1.956676 -1.014512 0.000498 7 1 0 0.496325 -1.050181 0.001297 8 1 0 1.833451 0.985250 0.000440 9 1 0 0.651845 3.503010 -0.001563 10 1 0 -2.119540 3.267723 -0.002315 11 1 0 -3.213861 1.092064 -0.001265 12 5 0 0.042391 2.447509 -0.001084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404846 0.000000 3 C 2.454128 1.398895 0.000000 4 C 2.454180 2.862214 2.556336 0.000000 5 C 1.404839 2.439105 2.862178 1.398959 0.000000 6 H 1.091522 2.164991 3.433292 3.433392 2.165049 7 H 2.144704 1.096804 2.170170 3.957535 3.413636 8 H 3.411414 2.123295 1.096494 3.587581 3.954966 9 H 4.125028 3.638194 2.398913 2.398836 3.638178 10 H 3.411375 3.954989 3.587661 1.096498 2.123230 11 H 2.144597 3.413572 3.957496 2.170327 1.096808 12 B 2.906210 2.523177 1.513852 1.513835 2.523185 6 7 8 9 10 6 H 0.000000 7 H 2.453260 0.000000 8 H 4.285337 2.435341 0.000000 9 H 5.216550 4.555847 2.781243 0.000000 10 H 4.285332 5.048471 4.564628 2.781355 0.000000 11 H 2.453198 4.284239 5.048443 4.555914 2.435372 12 B 3.997731 3.527023 2.312163 1.218818 2.312293 11 12 11 H 0.000000 12 B 3.527097 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5136019 5.3392757 2.7125193 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.98368 -9.98366 -9.97439 -9.94504 -9.94503 Alpha occ. eigenvalues -- -6.47339 -0.60443 -0.51958 -0.46082 -0.36658 Alpha occ. eigenvalues -- -0.32171 -0.28951 -0.20928 -0.20382 -0.19010 Alpha occ. eigenvalues -- -0.16880 -0.13214 -0.09143 -0.08384 -0.03494 Alpha occ. eigenvalues -- 0.01096 Alpha virt. eigenvalues -- 0.21467 0.23261 0.26835 0.31522 0.33517 Alpha virt. eigenvalues -- 0.35292 0.35782 0.37034 0.41027 0.45242 Alpha virt. eigenvalues -- 0.48960 0.50932 0.51679 0.61215 0.61784 Alpha virt. eigenvalues -- 0.67929 0.69114 0.73794 0.76095 0.78812 Alpha virt. eigenvalues -- 0.80227 0.80428 0.81756 0.82621 0.83763 Alpha virt. eigenvalues -- 0.85619 0.86861 0.93701 0.98970 1.00627 Alpha virt. eigenvalues -- 1.01171 1.03262 1.03472 1.05590 1.11363 Alpha virt. eigenvalues -- 1.13430 1.16369 1.18829 1.26627 1.28277 Alpha virt. eigenvalues -- 1.30633 1.39438 1.39749 1.40921 1.48872 Alpha virt. eigenvalues -- 1.55982 1.58300 1.61769 1.62216 1.63738 Alpha virt. eigenvalues -- 1.75595 1.84676 1.86819 2.00440 2.07039 Alpha virt. eigenvalues -- 2.07270 2.08989 2.11666 2.11801 2.15294 Alpha virt. eigenvalues -- 2.18649 2.20395 2.28169 2.36382 2.45652 Alpha virt. eigenvalues -- 2.48184 2.50355 2.52106 2.53011 2.53709 Alpha virt. eigenvalues -- 2.58757 2.59191 2.60353 2.66660 2.66845 Alpha virt. eigenvalues -- 2.67707 2.73918 2.74827 2.77961 2.81035 Alpha virt. eigenvalues -- 2.88113 2.92012 2.93159 3.13353 3.19477 Alpha virt. eigenvalues -- 3.24216 3.31685 3.41584 3.42254 3.50884 Alpha virt. eigenvalues -- 3.62025 3.66331 3.86854 4.07598 4.38415 Alpha virt. eigenvalues -- 4.41722 4.61093 4.68183 4.95153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990247 0.528390 -0.037419 -0.037411 0.528421 0.340045 2 C 0.528390 4.860409 0.574426 -0.031095 -0.039722 -0.054975 3 C -0.037419 0.574426 4.812374 -0.011718 -0.031086 0.006207 4 C -0.037411 -0.031095 -0.011718 4.812475 0.574399 0.006206 5 C 0.528421 -0.039722 -0.031086 0.574399 4.860450 -0.054975 6 H 0.340045 -0.054975 0.006207 0.006206 -0.054975 0.803921 7 H -0.070278 0.322500 -0.052747 0.000213 0.007308 -0.009990 8 H 0.008781 -0.043560 0.310816 0.003111 0.000826 -0.000283 9 H 0.001597 0.001133 -0.026328 -0.026333 0.001133 0.000012 10 H 0.008779 0.000827 0.003110 0.310816 -0.043559 -0.000283 11 H -0.070274 0.007308 0.000213 -0.052736 0.322491 -0.009989 12 B -0.078335 -0.017293 0.559871 0.559834 -0.017294 0.000677 7 8 9 10 11 12 1 C -0.070278 0.008781 0.001597 0.008779 -0.070274 -0.078335 2 C 0.322500 -0.043560 0.001133 0.000827 0.007308 -0.017293 3 C -0.052747 0.310816 -0.026328 0.003110 0.000213 0.559871 4 C 0.000213 0.003111 -0.026333 0.310816 -0.052736 0.559834 5 C 0.007308 0.000826 0.001133 -0.043559 0.322491 -0.017294 6 H -0.009990 -0.000283 0.000012 -0.000283 -0.009989 0.000677 7 H 0.836464 -0.016075 -0.000190 0.000018 -0.000269 0.009137 8 H -0.016075 0.840463 -0.002387 -0.000154 0.000018 -0.060649 9 H -0.000190 -0.002387 0.958393 -0.002387 -0.000190 0.320617 10 H 0.000018 -0.000154 -0.002387 0.840446 -0.016071 -0.060628 11 H -0.000269 0.000018 -0.000190 -0.016071 0.836449 0.009135 12 B 0.009137 -0.060649 0.320617 -0.060628 0.009135 3.844526 Mulliken atomic charges: 1 1 C -0.112543 2 C -0.108349 3 C -0.107717 4 C -0.107760 5 C -0.108393 6 H -0.026573 7 H -0.026092 8 H -0.040907 9 H -0.225069 10 H -0.040914 11 H -0.026084 12 B -0.069598 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139116 2 C -0.134441 3 C -0.148625 4 C -0.148674 5 C -0.134477 12 B -0.294667 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 768.4156 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0521 Y= -7.8499 Z= 0.0035 Tot= 8.1137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8308 YY= -59.9990 ZZ= -41.9707 XY= 1.4343 XZ= -0.0012 YZ= 0.0083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4360 YY= -10.7322 ZZ= 7.2962 XY= 1.4343 XZ= -0.0012 YZ= 0.0083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 89.3292 YYY= -200.3975 ZZZ= 0.0641 XYY= 27.9288 XXY= -55.9822 XXZ= 0.0245 XZZ= 29.0590 YZZ= -49.3199 YYZ= 0.0461 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.8969 YYYY= -888.5152 ZZZZ= -47.1610 XXXY= 103.1397 XXXZ= -0.0933 YYYX= 87.5162 YYYZ= 0.2528 ZZZX= -0.0965 ZZZY= 0.1835 XXYY= -215.6525 XXZZ= -91.5915 YYZZ= -130.4795 XXYZ= 0.0651 YYXZ= -0.0279 ZZXY= 33.2364 N-N= 1.883878405840D+02 E-N=-8.922098037462D+02 KE= 2.169361208270D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\07- Feb-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\BC5H6_631 G_AVC\\-1,1\C,-1.4108981346,-0.0692362605,0.0000592614\C,-0.0060648007 ,-0.0752028575,0.000503454\C,0.7436102473,1.1058536524,0.0000003627\C, -1.4701210301,2.3842287402,-0.00153743\C,-2.1183071755,1.1444947527,-0 .0009456456\H,-1.956675598,-1.0145118993,0.0004981918\H,0.4963251656,- 1.0501807043,0.001297494\H,1.8334514771,0.9852503234,0.0004397277\H,0. 6518450234,3.5030102383,-0.0015625588\H,-2.1195397326,3.2677234584,-0. 002314597\H,-3.2138614339,1.092063864,-0.0012648352\B,0.0423909921,2.4 475086922,-0.0010844251\\Version=EM64L-G09RevC.01\HF=-219.0205243\RMSD =6.108e-09\RMSF=1.909e-04\Dipole=-0.5600357,-0.9699727,0.0004451\Quadr upole=2.5545807,-7.9790963,5.4245156,1.0663705,-0.0008962,0.0061957\PG =C01 [X(C5H6B1)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 1 minutes 59.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 7 23:31:02 2013.