Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66143/Gau-17654.inp -scrdir=/home/scan-user-1/run/66143/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17655. 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 19-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2950126.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- ahl10 boratabenzene OPT FREQ ---------------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C 0.01563 -0.59375 0. C 1.41079 -0.59375 0. C 2.10832 0.614 0. C 1.41067 1.82251 -0.0012 C -0.68176 0.61423 -0.00068 H -0.53413 -1.54607 0.00045 H 1.96029 -1.54626 0.00132 H 3.208 0.61408 0.00063 H 1.96087 2.77465 -0.00126 H -0.53428 2.77471 -0.00263 H -1.78136 0.61441 -0.00086 B 0.01584 1.82243 -0.00168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.3948 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3948 estimate D2E/DX2 ! ! R10 R(5,11) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3951 estimate D2E/DX2 ! ! R12 R(10,12) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.994 estimate D2E/DX2 ! ! A12 A(9,4,12) 120.0249 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.008 estimate D2E/DX2 ! ! A14 A(1,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 119.992 estimate D2E/DX2 ! ! A16 A(4,12,5) 120.0047 estimate D2E/DX2 ! ! A17 A(4,12,10) 120.0113 estimate D2E/DX2 ! ! A18 A(5,12,10) 119.984 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,5,11) 179.9892 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 0.0149 estimate D2E/DX2 ! ! D7 D(6,1,5,11) -0.0056 estimate D2E/DX2 ! ! D8 D(6,1,5,12) -179.9798 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,9) -179.9964 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 0.0341 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.0151 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -179.9846 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -179.9995 estimate D2E/DX2 ! ! D19 D(9,4,12,5) -179.9563 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 0.0311 estimate D2E/DX2 ! ! D21 D(1,5,12,4) -0.0376 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 179.975 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 179.9881 estimate D2E/DX2 ! ! D24 D(11,5,12,10) 0.0007 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 0.015625 -0.593750 0.000000 2 6 0 1.410785 -0.593750 0.000000 3 6 0 2.108323 0.614001 0.000000 4 6 0 1.410669 1.822510 -0.001199 5 6 0 -0.681757 0.614226 -0.000682 6 1 0 -0.534134 -1.546067 0.000450 7 1 0 1.960293 -1.546263 0.001315 8 1 0 3.208003 0.614081 0.000634 9 1 0 1.960869 2.774653 -0.001258 10 1 0 -0.534278 2.774713 -0.002631 11 1 0 -1.781361 0.614409 -0.000862 12 5 0 0.015844 1.822432 -0.001678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 1.394829 2.416183 2.790080 2.416236 0.000000 6 H 1.099610 2.165553 3.412986 3.889675 2.165331 7 H 2.165414 1.099655 2.165330 3.413316 3.412938 8 H 3.413229 2.165375 1.099680 2.165806 3.889760 9 H 3.889745 3.413024 2.165678 1.099680 3.413344 10 H 3.413055 3.889707 3.413506 2.165528 2.165516 11 H 2.165365 3.413128 3.889684 3.412999 1.099604 12 B 2.416183 2.789946 2.416356 1.394825 1.395138 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.320860 2.494768 0.000000 9 H 4.989355 4.320917 2.494678 0.000000 10 H 4.320781 4.989362 4.321228 2.495147 0.000000 11 H 2.494641 4.320704 4.989364 4.320988 2.494420 12 B 3.413102 3.889601 3.413209 2.165606 1.099761 11 12 11 H 0.000000 12 B 2.165471 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 -1.207653 -0.664281 0.000004 2 6 0 0.001130 -1.360925 -0.000362 3 6 0 1.208551 -0.662816 0.000193 4 6 0 1.207540 0.732610 -0.000084 5 6 0 -1.208695 0.730548 0.000244 6 1 0 -2.159491 -1.214869 0.000016 7 1 0 0.001613 -2.460580 0.000226 8 1 0 2.161368 -1.211850 0.000539 9 1 0 2.159673 1.282827 0.000295 10 1 0 -0.002123 2.528781 -0.000423 11 1 0 -2.161314 1.279771 0.000353 12 5 0 -0.000993 1.429020 -0.000196 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8141014 5.6864693 2.8747887 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.2964869991 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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=27633160. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.990500115 A.U. after 13 cycles Convg = 0.2503D-08 -V/T = 2.0063 ********************************************************************** 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 -- -9.97847 -9.97843 -9.97265 -9.92651 -9.92650 Alpha occ. eigenvalues -- -6.41793 -0.60867 -0.51528 -0.46281 -0.36603 Alpha occ. eigenvalues -- -0.32538 -0.29239 -0.20253 -0.20047 -0.19566 Alpha occ. eigenvalues -- -0.17093 -0.13554 -0.08233 -0.07977 -0.03038 Alpha occ. eigenvalues -- 0.00520 Alpha virt. eigenvalues -- 0.21966 0.24658 0.27079 0.31949 0.33857 Alpha virt. eigenvalues -- 0.35379 0.35584 0.39649 0.45097 0.47656 Alpha virt. eigenvalues -- 0.50458 0.51399 0.52190 0.61148 0.62494 Alpha virt. eigenvalues -- 0.66480 0.68064 0.73517 0.76498 0.78898 Alpha virt. eigenvalues -- 0.80341 0.80737 0.81699 0.86495 0.87188 Alpha virt. eigenvalues -- 0.92420 0.92998 0.95036 1.00219 1.00372 Alpha virt. eigenvalues -- 1.02526 1.03063 1.05147 1.09419 1.11594 Alpha virt. eigenvalues -- 1.13052 1.21518 1.28008 1.28639 1.30306 Alpha virt. eigenvalues -- 1.34164 1.41545 1.41767 1.41785 1.49942 Alpha virt. eigenvalues -- 1.57016 1.60054 1.62215 1.62579 1.64697 Alpha virt. eigenvalues -- 1.75690 1.88668 1.93457 2.08620 2.10873 Alpha virt. eigenvalues -- 2.14633 2.15707 2.15772 2.15955 2.21422 Alpha virt. eigenvalues -- 2.21776 2.26116 2.27405 2.44477 2.51898 Alpha virt. eigenvalues -- 2.52599 2.55131 2.56266 2.58500 2.60126 Alpha virt. eigenvalues -- 2.60790 2.60839 2.61888 2.68009 2.69331 Alpha virt. eigenvalues -- 2.69977 2.74887 2.79028 2.79060 2.85947 Alpha virt. eigenvalues -- 2.96847 2.99566 3.04008 3.19397 3.25201 Alpha virt. eigenvalues -- 3.28534 3.40826 3.42372 3.46379 3.55328 Alpha virt. eigenvalues -- 3.70008 3.72902 3.89477 4.19761 4.42322 Alpha virt. eigenvalues -- 4.42820 4.66757 4.70835 5.01069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887822 0.512871 -0.039064 -0.035780 0.587840 0.320952 2 C 0.512871 5.033459 0.513165 -0.026876 -0.026847 -0.075817 3 C -0.039064 0.513165 4.887955 0.587442 -0.035804 0.007528 4 C -0.035780 -0.026876 0.587442 4.678025 -0.008187 0.000245 5 C 0.587840 -0.026847 -0.035804 -0.008187 4.678104 -0.054886 6 H 0.320952 -0.075817 0.007528 0.000245 -0.054886 0.847051 7 H -0.055965 0.341886 -0.055996 0.005774 0.005777 -0.009850 8 H 0.007525 -0.075818 0.320969 -0.054845 0.000244 -0.000212 9 H 0.001085 0.009254 -0.046676 0.313647 0.004347 0.000023 10 H 0.001280 0.003300 0.001282 -0.028525 -0.028583 -0.000400 11 H -0.046693 0.009256 0.001086 0.004340 0.313643 -0.015313 12 B -0.015752 -0.109768 -0.015734 0.591184 0.590814 0.012258 7 8 9 10 11 12 1 C -0.055965 0.007525 0.001085 0.001280 -0.046693 -0.015752 2 C 0.341886 -0.075818 0.009254 0.003300 0.009256 -0.109768 3 C -0.055996 0.320969 -0.046676 0.001282 0.001086 -0.015734 4 C 0.005774 -0.054845 0.313647 -0.028525 0.004340 0.591184 5 C 0.005777 0.000244 0.004347 -0.028583 0.313643 0.590814 6 H -0.009850 -0.000212 0.000023 -0.000400 -0.015313 0.012258 7 H 0.807410 -0.009860 -0.000264 0.000030 -0.000264 0.001027 8 H -0.009860 0.846959 -0.015291 -0.000399 0.000023 0.012251 9 H -0.000264 -0.015291 0.861468 -0.007005 -0.000327 -0.069655 10 H 0.000030 -0.000399 -0.007005 0.960683 -0.006998 0.304853 11 H -0.000264 0.000023 -0.000327 -0.006998 0.861409 -0.069619 12 B 0.001027 0.012251 -0.069655 0.304853 -0.069619 3.961398 Mulliken atomic charges: 1 1 C -0.126121 2 C -0.108064 3 C -0.126153 4 C -0.026443 5 C -0.026461 6 H -0.031580 7 H -0.029707 8 H -0.031548 9 H -0.050606 10 H -0.199518 11 H -0.050543 12 B -0.193257 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157701 2 C -0.137770 3 C -0.157701 4 C -0.077049 5 C -0.077004 12 B -0.392775 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 475.7430 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -2.5878 Z= 0.0008 Tot= 2.5878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5123 YY= -48.7417 ZZ= -41.3523 XY= 0.0022 XZ= 0.0009 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0231 YY= -4.2063 ZZ= 3.1831 XY= 0.0022 XZ= 0.0009 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0056 YYY= -22.0188 ZZZ= 0.0014 XYY= 0.0069 XXY= -3.4202 XXZ= 0.0015 XZZ= -0.0010 YZZ= -1.7073 YYZ= 0.0052 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5526 YYYY= -394.6432 ZZZZ= -45.8838 XXXY= -0.0015 XXXZ= 0.0029 YYYX= 0.0337 YYYZ= 0.0032 ZZZX= 0.0011 ZZZY= -0.0005 XXYY= -117.3946 XXZZ= -67.1748 YYZZ= -68.6446 XXYZ= 0.0003 YYXZ= 0.0009 ZZXY= 0.0005 N-N= 1.932964869991D+02 E-N=-9.027828607824D+02 KE= 2.176217746626D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013528227 -0.005357046 -0.000012359 2 6 0.009109856 -0.016237721 0.000098719 3 6 0.011358985 0.009560439 -0.000046919 4 6 0.084214829 0.004524751 0.000057193 5 6 -0.046031287 -0.070120458 0.000014461 6 1 0.004420578 -0.000501495 0.000003006 7 1 -0.002240867 0.003920936 -0.000028907 8 1 -0.001826364 -0.004079557 -0.000001520 9 1 0.007551407 -0.005192161 -0.000007512 10 1 -0.034550300 0.059843295 -0.000054560 11 1 0.000666905 -0.009169391 0.000011488 12 5 -0.019145515 0.032808409 -0.000033088 ------------------------------------------------------------------- Cartesian Forces: Max 0.084214829 RMS 0.024366267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093207919 RMS 0.021351915 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02262 Eigenvalues --- 0.02394 0.02444 0.02577 0.02684 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-5.33529890D-02 EMin= 2.15315630D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.06524229 RMS(Int)= 0.00115755 Iteration 2 RMS(Cart)= 0.00150335 RMS(Int)= 0.00022298 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01496 0.00000 0.01904 0.01870 2.65517 R2 2.63584 0.00750 0.00000 0.01253 0.01252 2.64837 R3 2.07796 -0.00178 0.00000 -0.00393 -0.00393 2.07403 R4 2.63562 0.01521 0.00000 0.01942 0.01908 2.65471 R5 2.07805 -0.00452 0.00000 -0.01001 -0.01001 2.06804 R6 2.63697 0.00714 0.00000 0.01194 0.01192 2.64890 R7 2.07809 -0.00183 0.00000 -0.00405 -0.00405 2.07405 R8 2.07809 -0.00072 0.00000 -0.00159 -0.00159 2.07650 R9 2.63584 0.09321 0.00000 0.16159 0.16193 2.79777 R10 2.07795 -0.00067 0.00000 -0.00148 -0.00148 2.07647 R11 2.63643 0.09300 0.00000 0.16142 0.16175 2.79818 R12 2.07825 0.06910 0.00000 0.15315 0.15315 2.23140 A1 2.09437 0.00949 0.00000 0.01859 0.01823 2.11260 A2 2.09435 -0.00898 0.00000 -0.02648 -0.02631 2.06804 A3 2.09447 -0.00051 0.00000 0.00790 0.00807 2.10254 A4 2.09455 0.01333 0.00000 0.01928 0.01858 2.11313 A5 2.09406 -0.00665 0.00000 -0.00956 -0.00921 2.08485 A6 2.09458 -0.00669 0.00000 -0.00972 -0.00937 2.08521 A7 2.09429 0.00954 0.00000 0.01871 0.01835 2.11265 A8 2.09462 -0.00901 0.00000 -0.02655 -0.02637 2.06825 A9 2.09427 -0.00053 0.00000 0.00784 0.00802 2.10229 A10 2.09407 -0.00753 0.00000 -0.03800 -0.03817 2.05589 A11 2.09429 -0.00393 0.00000 -0.00100 -0.00066 2.09363 A12 2.09483 0.01146 0.00000 0.03900 0.03883 2.13366 A13 2.09453 -0.00755 0.00000 -0.03813 -0.03830 2.05624 A14 2.09440 -0.00395 0.00000 -0.00102 -0.00068 2.09371 A15 2.09426 0.01150 0.00000 0.03915 0.03898 2.13324 A16 2.09448 -0.02448 0.00000 -0.05455 -0.05382 2.04065 A17 2.09459 0.01222 0.00000 0.02720 0.02684 2.12143 A18 2.09411 0.01226 0.00000 0.02735 0.02699 2.12110 D1 0.00056 -0.00001 0.00000 -0.00016 -0.00016 0.00041 D2 3.14078 0.00001 0.00000 0.00016 0.00016 3.14094 D3 -3.14112 -0.00001 0.00000 -0.00014 -0.00014 -3.14126 D4 -0.00091 0.00002 0.00000 0.00017 0.00017 -0.00073 D5 3.14140 0.00001 0.00000 0.00008 0.00007 3.14148 D6 0.00026 0.00000 0.00000 -0.00008 -0.00008 0.00018 D7 -0.00010 0.00001 0.00000 0.00007 0.00006 -0.00003 D8 -3.14124 -0.00001 0.00000 -0.00009 -0.00009 -3.14133 D9 -0.00099 0.00002 0.00000 0.00027 0.00028 -0.00071 D10 3.14093 0.00001 0.00000 0.00017 0.00017 3.14110 D11 -3.14120 -0.00001 0.00000 -0.00004 -0.00004 -3.14124 D12 0.00072 -0.00002 0.00000 -0.00015 -0.00015 0.00057 D13 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D14 0.00060 -0.00002 0.00000 -0.00018 -0.00018 0.00042 D15 -0.00026 0.00000 0.00000 0.00005 0.00005 -0.00021 D16 -3.14132 -0.00001 0.00000 -0.00008 -0.00008 -3.14140 D17 0.00023 -0.00001 0.00000 -0.00007 -0.00007 0.00015 D18 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D19 -3.14083 -0.00002 0.00000 -0.00019 -0.00018 -3.14101 D20 0.00054 -0.00001 0.00000 -0.00008 -0.00008 0.00046 D21 -0.00066 0.00002 0.00000 0.00021 0.00021 -0.00045 D22 3.14116 0.00001 0.00000 0.00010 0.00010 3.14126 D23 3.14138 0.00001 0.00000 0.00007 0.00007 3.14145 D24 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.093208 0.000015 NO RMS Force 0.021352 0.000010 NO Maximum Displacement 0.255548 0.000060 NO RMS Displacement 0.064906 0.000040 NO Predicted change in Energy=-2.856870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006536 -0.608292 0.000022 2 6 0 1.411531 -0.595187 0.000135 3 6 0 2.125346 0.614754 -0.000027 4 6 0 1.458313 1.847610 -0.001165 5 6 0 -0.727339 0.585653 -0.000744 6 1 0 -0.507970 -1.577752 0.000474 7 1 0 1.958501 -1.543051 0.001366 8 1 0 3.222191 0.575746 0.000548 9 1 0 2.069442 2.760829 -0.001250 10 1 0 -0.612214 2.909943 -0.002679 11 1 0 -1.823790 0.513522 -0.000907 12 5 0 -0.021666 1.887420 -0.001684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405056 0.000000 3 C 2.446466 1.404809 0.000000 4 C 2.852913 2.443245 1.401737 0.000000 5 C 1.401456 2.443184 2.852834 2.523809 0.000000 6 H 1.097528 2.156367 3.426578 3.949604 2.174499 7 H 2.164241 1.094360 2.164247 3.427357 3.427116 8 H 3.426715 2.156287 1.097538 2.174605 3.949543 9 H 3.950513 3.419896 2.146803 1.098839 3.543074 10 H 3.572232 4.047405 3.572413 2.327152 2.327140 11 H 2.146756 3.420020 3.950433 3.542879 1.098820 12 B 2.495872 2.866600 2.495865 1.480514 1.480734 6 7 8 9 10 6 H 0.000000 7 H 2.466715 0.000000 8 H 4.307163 2.467025 0.000000 9 H 5.046418 4.305310 2.470510 0.000000 10 H 4.488906 5.141765 4.489003 2.685799 0.000000 11 H 2.470791 4.305255 5.046364 4.495291 2.685285 12 B 3.499130 3.960960 3.499014 2.266180 1.180805 11 12 11 H 0.000000 12 B 2.266109 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 -1.223371 -0.675965 -0.000002 2 6 0 -0.000126 -1.367234 -0.000270 3 6 0 1.223095 -0.676422 0.000128 4 6 0 1.261994 0.724775 -0.000054 5 6 0 -1.261815 0.724964 0.000181 6 1 0 -2.153734 -1.258197 -0.000016 7 1 0 -0.000476 -2.461594 0.000217 8 1 0 2.153428 -1.258719 0.000376 9 1 0 2.247904 1.209984 0.000265 10 1 0 0.000224 2.680171 -0.000330 11 1 0 -2.247387 1.210819 0.000276 12 5 0 0.000276 1.499366 -0.000139 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6008442 5.3958812 2.7482263 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.4183083852 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. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Petite list 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=27633160. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.018058116 A.U. after 12 cycles Convg = 0.1661D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002882820 0.003638767 -0.000013619 2 6 0.003209142 -0.005799708 0.000067748 3 6 -0.001710209 0.004559657 -0.000035378 4 6 0.019479341 -0.000978675 0.000029943 5 6 -0.008920317 -0.017119218 -0.000016932 6 1 0.001692243 -0.000000100 0.000003494 7 1 -0.000650973 0.001158435 -0.000020728 8 1 -0.000854458 -0.001479120 -0.000001030 9 1 0.002416093 -0.002905060 -0.000008430 10 1 -0.008994155 0.015590126 -0.000010378 11 1 0.001294793 -0.003572795 0.000004907 12 5 -0.004078681 0.006907690 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.019479341 RMS 0.005932060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020969577 RMS 0.005105349 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.76D-02 DEPred=-2.86D-02 R= 9.65D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02258 Eigenvalues --- 0.02408 0.02457 0.02567 0.02684 0.15926 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.21775 0.22000 0.22030 0.33424 0.33718 Eigenvalues --- 0.33720 0.33722 0.33725 0.33847 0.41511 Eigenvalues --- 0.42271 0.46120 0.46456 0.46468 0.48320 RFO step: Lambda=-6.97959826D-04 EMin= 2.15306960D-02 Quartic linear search produced a step of 0.41854. Iteration 1 RMS(Cart)= 0.03333772 RMS(Int)= 0.00055680 Iteration 2 RMS(Cart)= 0.00067239 RMS(Int)= 0.00014810 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65517 0.00097 0.00783 -0.00861 -0.00100 2.65417 R2 2.64837 -0.00111 0.00524 -0.00896 -0.00373 2.64464 R3 2.07403 -0.00079 -0.00165 -0.00163 -0.00327 2.07076 R4 2.65471 0.00109 0.00799 -0.00842 -0.00066 2.65405 R5 2.06804 -0.00133 -0.00419 -0.00125 -0.00543 2.06261 R6 2.64890 -0.00126 0.00499 -0.00916 -0.00418 2.64472 R7 2.07405 -0.00080 -0.00169 -0.00161 -0.00331 2.07074 R8 2.07650 -0.00107 -0.00067 -0.00381 -0.00447 2.07203 R9 2.79777 0.02097 0.06777 -0.00488 0.06311 2.86088 R10 2.07647 -0.00106 -0.00062 -0.00380 -0.00442 2.07205 R11 2.79818 0.02088 0.06770 -0.00499 0.06293 2.86111 R12 2.23140 0.01800 0.06410 0.00928 0.07338 2.30478 A1 2.11260 0.00390 0.00763 0.01084 0.01823 2.13084 A2 2.06804 -0.00350 -0.01101 -0.01247 -0.02336 2.04468 A3 2.10254 -0.00040 0.00338 0.00163 0.00513 2.10767 A4 2.11313 0.00058 0.00778 -0.01739 -0.01007 2.10305 A5 2.08485 -0.00028 -0.00386 0.00880 0.00518 2.09002 A6 2.08521 -0.00031 -0.00392 0.00859 0.00490 2.09011 A7 2.11265 0.00391 0.00768 0.01081 0.01825 2.13090 A8 2.06825 -0.00352 -0.01104 -0.01258 -0.02350 2.04475 A9 2.10229 -0.00039 0.00335 0.00177 0.00525 2.10754 A10 2.05589 -0.00354 -0.01598 -0.02044 -0.03653 2.01937 A11 2.09363 -0.00045 -0.00028 0.00416 0.00411 2.09774 A12 2.13366 0.00398 0.01625 0.01628 0.03242 2.16608 A13 2.05624 -0.00356 -0.01603 -0.02060 -0.03674 2.01949 A14 2.09371 -0.00046 -0.00029 0.00412 0.00405 2.09776 A15 2.13324 0.00402 0.01632 0.01649 0.03269 2.16593 A16 2.04065 -0.00749 -0.02253 -0.01253 -0.03458 2.00608 A17 2.12143 0.00373 0.01123 0.00621 0.01720 2.13863 A18 2.12110 0.00375 0.01130 0.00632 0.01737 2.13848 D1 0.00041 -0.00001 -0.00007 -0.00059 -0.00066 -0.00025 D2 3.14094 0.00001 0.00007 0.00069 0.00076 -3.14149 D3 -3.14126 -0.00001 -0.00006 -0.00054 -0.00060 3.14132 D4 -0.00073 0.00001 0.00007 0.00074 0.00081 0.00008 D5 3.14148 0.00000 0.00003 0.00020 0.00021 -3.14150 D6 0.00018 0.00000 -0.00003 -0.00028 -0.00031 -0.00013 D7 -0.00003 0.00000 0.00003 0.00014 0.00016 0.00012 D8 -3.14133 -0.00001 -0.00004 -0.00033 -0.00036 3.14149 D9 -0.00071 0.00002 0.00012 0.00105 0.00117 0.00046 D10 3.14110 0.00001 0.00007 0.00069 0.00076 -3.14133 D11 -3.14124 0.00000 -0.00002 -0.00022 -0.00024 -3.14149 D12 0.00057 -0.00001 -0.00006 -0.00059 -0.00065 -0.00008 D13 -3.14158 0.00000 -0.00002 -0.00019 -0.00022 3.14138 D14 0.00042 -0.00001 -0.00007 -0.00062 -0.00069 -0.00027 D15 -0.00021 0.00000 0.00002 0.00018 0.00020 -0.00001 D16 -3.14140 0.00000 -0.00003 -0.00025 -0.00027 3.14152 D17 0.00015 0.00000 -0.00003 -0.00021 -0.00025 -0.00009 D18 -3.14155 0.00000 0.00001 0.00009 0.00010 -3.14146 D19 -3.14101 -0.00001 -0.00008 -0.00066 -0.00074 3.14143 D20 0.00046 -0.00001 -0.00003 -0.00035 -0.00040 0.00007 D21 -0.00045 0.00001 0.00009 0.00066 0.00074 0.00029 D22 3.14126 0.00001 0.00004 0.00035 0.00039 -3.14153 D23 3.14145 0.00000 0.00003 0.00017 0.00018 -3.14155 D24 -0.00002 0.00000 -0.00002 -0.00014 -0.00016 -0.00019 Item Value Threshold Converged? Maximum Force 0.020970 0.000015 NO RMS Force 0.005105 0.000010 NO Maximum Displacement 0.129620 0.000060 NO RMS Displacement 0.033244 0.000040 NO Predicted change in Energy=-1.768107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008235 -0.603462 0.000084 2 6 0 1.412746 -0.597424 0.000684 3 6 0 2.120275 0.615802 -0.000133 4 6 0 1.470612 1.855405 -0.001019 5 6 0 -0.740288 0.579021 -0.001038 6 1 0 -0.487626 -1.580647 0.000508 7 1 0 1.958420 -1.542717 0.001463 8 1 0 3.214467 0.556651 0.000134 9 1 0 2.124975 2.735212 -0.001401 10 1 0 -0.651667 2.978535 -0.002389 11 1 0 -1.829447 0.452504 -0.001325 12 5 0 -0.041821 1.922315 -0.001479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404524 0.000000 3 C 2.438712 1.404463 0.000000 4 C 2.860869 2.453512 1.399528 0.000000 5 C 1.399484 2.453484 2.860800 2.552887 0.000000 6 H 1.095797 2.139660 3.409624 3.954889 2.174398 7 H 2.164584 1.091485 2.164579 3.432957 3.432900 8 H 3.409660 2.139646 1.095789 2.174348 3.954818 9 H 3.953142 3.407893 2.119416 1.096473 3.585930 10 H 3.642276 4.129079 3.642276 2.401144 2.401150 11 H 2.119468 3.407957 3.953097 3.585878 1.096483 12 B 2.526273 2.909443 2.526191 1.513913 1.514033 6 7 8 9 10 6 H 0.000000 7 H 2.446340 0.000000 8 H 4.274756 2.446427 0.000000 9 H 5.045030 4.281171 2.435799 0.000000 10 H 4.562133 5.220564 4.562073 2.787283 0.000000 11 H 2.436019 4.281221 5.044989 4.565984 2.787114 12 B 3.531217 4.000928 3.531070 2.314262 1.219636 11 12 11 H 0.000000 12 B 2.314293 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 -1.219626 -0.676980 -0.000001 2 6 0 -0.000484 -1.374389 0.000140 3 6 0 1.219086 -0.677851 -0.000115 4 6 0 1.276701 0.720490 0.000025 5 6 0 -1.276186 0.721361 -0.000103 6 1 0 -2.137835 -1.275028 -0.000054 7 1 0 -0.000906 -2.465874 0.000120 8 1 0 2.136920 -1.276460 -0.000246 9 1 0 2.283436 1.154929 0.000003 10 1 0 0.000957 2.754690 0.000089 11 1 0 -2.282548 1.156689 -0.000114 12 5 0 0.000606 1.535054 0.000106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5042362 5.3478558 2.7124597 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3914911940 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. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Petite list 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=27633764. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020501032 A.U. after 11 cycles Convg = 0.6210D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797189 0.001021737 0.000004524 2 6 0.000199810 -0.000401307 -0.000029808 3 6 -0.001271384 -0.000137014 0.000027545 4 6 0.001268219 -0.000251473 -0.000005834 5 6 -0.000413296 -0.001162082 0.000018291 6 1 -0.001034500 -0.000183673 0.000003175 7 1 0.000051198 -0.000081494 -0.000000407 8 1 0.000681197 0.000793810 0.000002173 9 1 -0.000186637 0.000551895 -0.000002990 10 1 0.000289247 -0.000494086 0.000004991 11 1 -0.000376919 0.000428138 -0.000005075 12 5 -0.000004125 -0.000084451 -0.000016584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271384 RMS 0.000524880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000965771 RMS 0.000390775 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.44D-03 DEPred=-1.77D-03 R= 1.38D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4556D-01 Trust test= 1.38D+00 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02155 0.02155 0.02156 0.02254 Eigenvalues --- 0.02421 0.02469 0.02561 0.02684 0.15400 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16126 Eigenvalues --- 0.21444 0.22000 0.22054 0.30275 0.33720 Eigenvalues --- 0.33721 0.33721 0.33735 0.33791 0.39353 Eigenvalues --- 0.42259 0.45181 0.46454 0.46468 0.47008 RFO step: Lambda=-3.20962559D-05 EMin= 2.15300737D-02 Quartic linear search produced a step of -0.03694. Iteration 1 RMS(Cart)= 0.00286748 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65417 0.00067 0.00004 0.00143 0.00147 2.65564 R2 2.64464 -0.00054 0.00014 -0.00125 -0.00111 2.64353 R3 2.07076 0.00063 0.00012 0.00171 0.00183 2.07259 R4 2.65405 0.00069 0.00002 0.00149 0.00152 2.65557 R5 2.06261 0.00010 0.00020 0.00011 0.00031 2.06292 R6 2.64472 -0.00055 0.00015 -0.00128 -0.00113 2.64360 R7 2.07074 0.00064 0.00012 0.00172 0.00185 2.07259 R8 2.07203 0.00033 0.00017 0.00081 0.00098 2.07301 R9 2.86088 0.00006 -0.00233 0.00201 -0.00032 2.86056 R10 2.07205 0.00033 0.00016 0.00079 0.00096 2.07301 R11 2.86111 0.00001 -0.00232 0.00190 -0.00043 2.86068 R12 2.30478 -0.00057 -0.00271 0.00055 -0.00216 2.30262 A1 2.13084 0.00019 -0.00067 0.00153 0.00086 2.13169 A2 2.04468 0.00077 0.00086 0.00410 0.00496 2.04964 A3 2.10767 -0.00097 -0.00019 -0.00563 -0.00582 2.10185 A4 2.10305 -0.00026 0.00037 -0.00113 -0.00075 2.10231 A5 2.09002 0.00013 -0.00019 0.00059 0.00039 2.09042 A6 2.09011 0.00012 -0.00018 0.00054 0.00035 2.09046 A7 2.13090 0.00018 -0.00067 0.00149 0.00082 2.13172 A8 2.04475 0.00077 0.00087 0.00406 0.00492 2.04967 A9 2.10754 -0.00095 -0.00019 -0.00555 -0.00574 2.10179 A10 2.01937 0.00070 0.00135 0.00298 0.00433 2.02370 A11 2.09774 -0.00041 -0.00015 -0.00181 -0.00196 2.09578 A12 2.16608 -0.00029 -0.00120 -0.00118 -0.00237 2.16371 A13 2.01949 0.00069 0.00136 0.00292 0.00428 2.02377 A14 2.09776 -0.00040 -0.00015 -0.00182 -0.00197 2.09579 A15 2.16593 -0.00028 -0.00121 -0.00110 -0.00230 2.16363 A16 2.00608 0.00069 0.00128 0.00173 0.00300 2.00908 A17 2.13863 -0.00035 -0.00064 -0.00089 -0.00152 2.13711 A18 2.13848 -0.00034 -0.00064 -0.00084 -0.00148 2.13700 D1 -0.00025 0.00001 0.00002 0.00032 0.00035 0.00010 D2 -3.14149 0.00000 -0.00003 -0.00003 -0.00005 -3.14155 D3 3.14132 0.00001 0.00002 0.00032 0.00034 -3.14153 D4 0.00008 0.00000 -0.00003 -0.00003 -0.00006 0.00001 D5 -3.14150 0.00000 -0.00001 -0.00012 -0.00013 3.14156 D6 -0.00013 0.00000 0.00001 0.00010 0.00011 -0.00002 D7 0.00012 0.00000 -0.00001 -0.00011 -0.00012 0.00000 D8 3.14149 0.00000 0.00001 0.00011 0.00012 -3.14157 D9 0.00046 -0.00001 -0.00004 -0.00054 -0.00058 -0.00013 D10 -3.14133 -0.00001 -0.00003 -0.00027 -0.00029 3.14157 D11 -3.14149 0.00000 0.00001 -0.00019 -0.00018 3.14152 D12 -0.00008 0.00000 0.00002 0.00008 0.00011 0.00003 D13 3.14138 0.00001 0.00001 0.00028 0.00029 -3.14151 D14 -0.00027 0.00001 0.00003 0.00032 0.00035 0.00007 D15 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D16 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D17 -0.00009 0.00000 0.00001 0.00009 0.00010 0.00001 D18 -3.14146 0.00000 0.00000 -0.00013 -0.00014 3.14159 D19 3.14143 0.00000 0.00003 0.00013 0.00016 3.14159 D20 0.00007 0.00000 0.00001 -0.00009 -0.00008 -0.00001 D21 0.00029 -0.00001 -0.00003 -0.00030 -0.00032 -0.00004 D22 -3.14153 0.00000 -0.00001 -0.00007 -0.00009 3.14157 D23 -3.14155 0.00000 -0.00001 -0.00006 -0.00006 3.14157 D24 -0.00019 0.00000 0.00001 0.00017 0.00018 -0.00001 Item Value Threshold Converged? Maximum Force 0.000966 0.000015 NO RMS Force 0.000391 0.000010 NO Maximum Displacement 0.010900 0.000060 NO RMS Displacement 0.002868 0.000040 NO Predicted change in Energy=-1.910211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008129 -0.604102 0.000089 2 6 0 1.413422 -0.598601 0.000494 3 6 0 2.120915 0.615577 0.000004 4 6 0 1.472096 1.854948 -0.001045 5 6 0 -0.740641 0.577531 -0.000921 6 1 0 -0.493394 -1.579483 0.000566 7 1 0 1.959188 -1.544032 0.001243 8 1 0 3.216380 0.562163 0.000379 9 1 0 2.123350 2.737700 -0.001429 10 1 0 -0.649520 2.974819 -0.002508 11 1 0 -1.830777 0.455100 -0.001186 12 5 0 -0.040267 1.919576 -0.001596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405304 0.000000 3 C 2.439566 1.405268 0.000000 4 C 2.861840 2.454251 1.398931 0.000000 5 C 1.398898 2.454237 2.861810 2.554995 0.000000 6 H 1.096765 2.144312 3.413635 3.957078 2.171138 7 H 2.165664 1.091650 2.165657 3.433705 3.433673 8 H 3.413656 2.144302 1.096766 2.171133 3.957051 9 H 3.954972 3.410999 2.122125 1.096989 3.587308 10 H 3.638843 4.126144 3.638865 2.399034 2.399019 11 H 2.122142 3.411029 3.954950 3.587275 1.096989 12 B 2.524142 2.907651 2.524109 1.513743 1.513806 6 7 8 9 10 6 H 0.000000 7 H 2.452839 0.000000 8 H 4.283581 2.452874 0.000000 9 H 5.048309 4.284879 2.434683 0.000000 10 H 4.556977 5.217795 4.556983 2.782990 0.000000 11 H 2.434773 4.284900 5.048292 4.565675 2.782868 12 B 3.528277 3.999301 3.528218 2.313129 1.218494 11 12 11 H 0.000000 12 B 2.313140 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 -1.219875 -0.676906 0.000013 2 6 0 -0.000155 -1.374875 -0.000034 3 6 0 1.219691 -0.677198 0.000036 4 6 0 1.277581 0.720534 0.000002 5 6 0 -1.277414 0.720808 0.000012 6 1 0 -2.141940 -1.270784 0.000019 7 1 0 -0.000300 -2.466525 -0.000075 8 1 0 2.141642 -1.271254 0.000021 9 1 0 2.282991 1.159322 -0.000021 10 1 0 0.000287 2.751269 -0.000048 11 1 0 -2.282684 1.159918 0.000021 12 5 0 0.000208 1.532776 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104276 5.3407214 2.7121237 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3724041645 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. Initial guess 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) 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=27633764. SCF Done: E(RB3LYP) = -219.020522264 A.U. after 8 cycles Convg = 0.5584D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361349 0.000240753 -0.000004797 2 6 0.000067222 -0.000147758 0.000008366 3 6 -0.000384572 -0.000164490 -0.000010783 4 6 0.000470468 0.000033792 0.000001897 5 6 -0.000261230 -0.000352218 0.000000729 6 1 -0.000100389 -0.000010946 -0.000000720 7 1 -0.000034917 0.000063691 0.000001760 8 1 0.000058976 0.000077953 0.000000745 9 1 -0.000136290 -0.000004543 0.000001654 10 1 0.000011690 -0.000014095 -0.000000071 11 1 0.000072975 0.000110361 0.000000481 12 5 -0.000125281 0.000167499 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470468 RMS 0.000158995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159879 RMS 0.000068996 Search for a local minimum. Step number 4 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 3 4 DE= -2.12D-05 DEPred=-1.91D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.45D-02 DXNew= 8.4853D-01 4.3381D-02 Trust test= 1.11D+00 RLast= 1.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02156 0.02254 Eigenvalues --- 0.02420 0.02467 0.02561 0.02684 0.13525 Eigenvalues --- 0.15812 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.21107 0.22000 0.22107 0.30328 0.33449 Eigenvalues --- 0.33720 0.33721 0.33724 0.34341 0.39325 Eigenvalues --- 0.42265 0.46421 0.46466 0.46566 0.47050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.71346112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10408 -0.10408 Iteration 1 RMS(Cart)= 0.00032826 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65564 -0.00011 0.00015 -0.00040 -0.00025 2.65539 R2 2.64353 -0.00002 -0.00012 0.00004 -0.00008 2.64346 R3 2.07259 0.00006 0.00019 0.00004 0.00023 2.07281 R4 2.65557 -0.00009 0.00016 -0.00037 -0.00021 2.65536 R5 2.06292 -0.00007 0.00003 -0.00027 -0.00024 2.06268 R6 2.64360 -0.00003 -0.00012 0.00001 -0.00011 2.64349 R7 2.07259 0.00006 0.00019 0.00003 0.00022 2.07281 R8 2.07301 -0.00008 0.00010 -0.00036 -0.00026 2.07275 R9 2.86056 0.00015 -0.00003 0.00048 0.00045 2.86101 R10 2.07301 -0.00008 0.00010 -0.00036 -0.00026 2.07275 R11 2.86068 0.00012 -0.00004 0.00043 0.00038 2.86106 R12 2.30262 -0.00002 -0.00022 0.00019 -0.00004 2.30258 A1 2.13169 0.00015 0.00009 0.00062 0.00070 2.13240 A2 2.04964 0.00001 0.00052 -0.00014 0.00038 2.05002 A3 2.10185 -0.00016 -0.00061 -0.00048 -0.00108 2.10077 A4 2.10231 -0.00011 -0.00008 -0.00060 -0.00067 2.10163 A5 2.09042 0.00005 0.00004 0.00031 0.00035 2.09077 A6 2.09046 0.00005 0.00004 0.00029 0.00032 2.09078 A7 2.13172 0.00014 0.00009 0.00061 0.00069 2.13241 A8 2.04967 0.00001 0.00051 -0.00016 0.00036 2.05003 A9 2.10179 -0.00015 -0.00060 -0.00045 -0.00105 2.10075 A10 2.02370 0.00015 0.00045 0.00054 0.00099 2.02469 A11 2.09578 -0.00007 -0.00020 -0.00013 -0.00033 2.09545 A12 2.16371 -0.00008 -0.00025 -0.00041 -0.00066 2.16304 A13 2.02377 0.00014 0.00045 0.00051 0.00095 2.02472 A14 2.09579 -0.00007 -0.00021 -0.00013 -0.00034 2.09545 A15 2.16363 -0.00007 -0.00024 -0.00038 -0.00062 2.16301 A16 2.00908 -0.00004 0.00031 -0.00037 -0.00006 2.00902 A17 2.13711 0.00002 -0.00016 0.00016 0.00000 2.13711 A18 2.13700 0.00003 -0.00015 0.00021 0.00005 2.13705 D1 0.00010 0.00000 0.00004 -0.00017 -0.00014 -0.00004 D2 -3.14155 0.00000 -0.00001 -0.00007 -0.00008 3.14156 D3 -3.14153 0.00000 0.00004 -0.00011 -0.00008 3.14158 D4 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D5 3.14156 0.00000 -0.00001 0.00007 0.00006 -3.14156 D6 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 D7 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D8 -3.14157 0.00000 0.00001 -0.00004 -0.00003 3.14158 D9 -0.00013 0.00000 -0.00006 0.00023 0.00017 0.00004 D10 3.14157 0.00000 -0.00003 0.00006 0.00003 -3.14159 D11 3.14152 0.00000 -0.00002 0.00013 0.00011 -3.14156 D12 0.00003 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D13 -3.14151 0.00000 0.00003 -0.00015 -0.00012 3.14156 D14 0.00007 0.00000 0.00004 -0.00013 -0.00010 -0.00003 D15 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D16 3.14156 0.00000 0.00000 0.00004 0.00005 -3.14158 D17 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 D18 3.14159 0.00000 -0.00001 0.00002 0.00000 -3.14159 D19 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14158 D20 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00001 D21 -0.00004 0.00000 -0.00003 0.00007 0.00004 0.00000 D22 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14159 D23 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D24 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000160 0.000015 NO RMS Force 0.000069 0.000010 NO Maximum Displacement 0.000887 0.000060 NO RMS Displacement 0.000328 0.000040 NO Predicted change in Energy=-6.637827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008495 -0.604044 0.000061 2 6 0 1.413659 -0.599022 0.000525 3 6 0 2.120693 0.615297 -0.000060 4 6 0 1.472343 1.854849 -0.001062 5 6 0 -0.740684 0.577283 -0.000941 6 1 0 -0.493782 -1.579171 0.000541 7 1 0 1.959371 -1.544340 0.001338 8 1 0 3.216312 0.562632 0.000339 9 1 0 2.122956 2.737906 -0.001411 10 1 0 -0.649472 2.974768 -0.002458 11 1 0 -1.830756 0.455510 -0.001199 12 5 0 -0.040254 1.919528 -0.001585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405173 0.000000 3 C 2.438887 1.405158 0.000000 4 C 2.861644 2.454574 1.398874 0.000000 5 C 1.398858 2.454565 2.861629 2.555321 0.000000 6 H 1.096884 2.144534 3.413381 3.957037 2.170542 7 H 2.165658 1.091525 2.165654 3.433903 3.433887 8 H 3.413389 2.144528 1.096884 2.170542 3.957023 9 H 3.954690 3.411480 2.122611 1.096853 3.587301 10 H 3.638794 4.126560 3.638808 2.399233 2.399220 11 H 2.122616 3.411491 3.954678 3.587285 1.096853 12 B 2.524043 2.908086 2.524027 1.513980 1.514009 6 7 8 9 10 6 H 0.000000 7 H 2.453401 0.000000 8 H 4.283938 2.453413 0.000000 9 H 5.048215 4.285370 2.434593 0.000000 10 H 4.556600 5.218085 4.556610 2.782528 0.000000 11 H 2.434630 4.285378 5.048205 4.565213 2.782462 12 B 3.527972 3.999611 3.527945 2.312838 1.218474 11 12 11 H 0.000000 12 B 2.312843 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 -1.219487 -0.676970 -0.000009 2 6 0 -0.000074 -1.375213 0.000010 3 6 0 1.219400 -0.677108 -0.000013 4 6 0 1.277700 0.720550 -0.000001 5 6 0 -1.277621 0.720679 -0.000002 6 1 0 -2.142040 -1.270309 -0.000001 7 1 0 -0.000142 -2.466739 0.000033 8 1 0 2.141898 -1.270534 0.000001 9 1 0 2.282679 1.159985 0.000016 10 1 0 0.000130 2.751347 0.000011 11 1 0 -2.282533 1.160264 0.000010 12 5 0 0.000098 1.532873 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096502 5.3413128 2.7120879 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725356899 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. Initial guess 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) 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=27633764. SCF Done: E(RB3LYP) = -219.020522975 A.U. after 7 cycles Convg = 0.6677D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012990 0.000027681 0.000002975 2 6 -0.000001969 -0.000009293 -0.000003071 3 6 -0.000029443 0.000015303 0.000004223 4 6 0.000086419 -0.000021242 -0.000000698 5 6 -0.000023229 -0.000067145 -0.000000510 6 1 -0.000002959 -0.000007077 -0.000000012 7 1 -0.000008523 0.000016090 -0.000000999 8 1 0.000007431 -0.000002279 -0.000000415 9 1 -0.000018813 -0.000011601 -0.000000883 10 1 0.000005525 -0.000005945 0.000000200 11 1 0.000019530 0.000008117 -0.000000701 12 5 -0.000046958 0.000057391 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086419 RMS 0.000024768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049645 RMS 0.000011815 Search for a local minimum. Step number 5 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 3 4 5 DE= -7.11D-07 DEPred=-6.64D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.83D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02159 0.02254 Eigenvalues --- 0.02420 0.02467 0.02561 0.02684 0.13336 Eigenvalues --- 0.15930 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.20895 0.22000 0.22018 0.30252 0.32942 Eigenvalues --- 0.33721 0.33721 0.33725 0.34321 0.37987 Eigenvalues --- 0.42264 0.46430 0.46467 0.46928 0.47242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.33168462D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10509 -0.11493 0.00984 Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65539 -0.00001 -0.00004 0.00000 -0.00004 2.65535 R2 2.64346 -0.00002 0.00000 -0.00006 -0.00005 2.64341 R3 2.07281 0.00001 0.00001 0.00003 0.00003 2.07284 R4 2.65536 -0.00001 -0.00004 0.00001 -0.00002 2.65534 R5 2.06268 -0.00002 -0.00003 -0.00004 -0.00006 2.06262 R6 2.64349 -0.00003 0.00000 -0.00007 -0.00007 2.64342 R7 2.07281 0.00001 0.00001 0.00003 0.00003 2.07284 R8 2.07275 -0.00002 -0.00004 -0.00003 -0.00007 2.07268 R9 2.86101 0.00005 0.00005 0.00010 0.00015 2.86116 R10 2.07275 -0.00002 -0.00004 -0.00003 -0.00007 2.07268 R11 2.86106 0.00004 0.00004 0.00008 0.00012 2.86118 R12 2.30258 -0.00001 0.00002 -0.00003 -0.00001 2.30257 A1 2.13240 0.00001 0.00007 -0.00002 0.00004 2.13244 A2 2.05002 0.00000 -0.00001 0.00001 0.00000 2.05001 A3 2.10077 0.00000 -0.00006 0.00002 -0.00004 2.10073 A4 2.10163 0.00001 -0.00006 0.00006 0.00000 2.10163 A5 2.09077 0.00000 0.00003 -0.00003 0.00001 2.09077 A6 2.09078 0.00000 0.00003 -0.00003 0.00000 2.09078 A7 2.13241 0.00001 0.00006 -0.00003 0.00004 2.13245 A8 2.05003 -0.00001 -0.00001 0.00000 -0.00001 2.05002 A9 2.10075 0.00000 -0.00005 0.00003 -0.00003 2.10072 A10 2.02469 0.00001 0.00006 0.00001 0.00007 2.02476 A11 2.09545 0.00000 -0.00002 0.00001 0.00000 2.09544 A12 2.16304 -0.00001 -0.00005 -0.00002 -0.00007 2.16298 A13 2.02472 0.00001 0.00006 0.00000 0.00005 2.02478 A14 2.09545 0.00000 -0.00002 0.00001 -0.00001 2.09545 A15 2.16301 -0.00001 -0.00004 0.00000 -0.00005 2.16296 A16 2.00902 -0.00002 -0.00004 -0.00003 -0.00006 2.00896 A17 2.13711 0.00001 0.00002 0.00000 0.00002 2.13713 A18 2.13705 0.00001 0.00002 0.00003 0.00005 2.13710 D1 -0.00004 0.00000 -0.00002 0.00008 0.00006 0.00002 D2 3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14158 D3 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14158 D6 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D9 0.00004 0.00000 0.00002 -0.00009 -0.00007 -0.00003 D10 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D11 -3.14156 0.00000 0.00001 -0.00007 -0.00005 3.14158 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 3.14156 0.00000 -0.00002 0.00007 0.00005 -3.14158 D14 -0.00003 0.00000 -0.00001 0.00005 0.00004 0.00001 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D20 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D21 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000092 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-1.215896D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008511 -0.604034 0.000081 2 6 0 1.413654 -0.599017 0.000517 3 6 0 2.120681 0.615292 -0.000033 4 6 0 1.472392 1.854834 -0.001053 5 6 0 -0.740699 0.577240 -0.000932 6 1 0 -0.493775 -1.579177 0.000550 7 1 0 1.959352 -1.544303 0.001297 8 1 0 3.216317 0.562616 0.000350 9 1 0 2.122952 2.737885 -0.001423 10 1 0 -0.649483 2.974809 -0.002475 11 1 0 -1.830737 0.455488 -0.001206 12 5 0 -0.040283 1.919564 -0.001585 --------------------------------------------------------------------- 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 2.861640 2.454555 1.398837 0.000000 5 C 1.398830 2.454551 2.861633 2.555390 0.000000 6 H 1.096902 2.144527 3.413367 3.957050 2.170508 7 H 2.165615 1.091492 2.165613 3.433842 3.433836 8 H 3.413370 2.144524 1.096902 2.170508 3.957043 9 H 3.954654 3.411454 2.122594 1.096816 3.587323 10 H 3.638829 4.126593 3.638836 2.399311 2.399304 11 H 2.122598 3.411459 3.954648 3.587315 1.096816 12 B 2.524070 2.908124 2.524062 1.514059 1.514073 6 7 8 9 10 6 H 0.000000 7 H 2.453375 0.000000 8 H 4.283930 2.453379 0.000000 9 H 5.048196 4.285313 2.434593 0.000000 10 H 4.556648 5.218084 4.556653 2.782540 0.000000 11 H 2.434611 4.285318 5.048191 4.565193 2.782506 12 B 3.528009 3.999615 3.527995 2.312841 1.218469 11 12 11 H 0.000000 12 B 2.312843 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 2.282631 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 1.532920 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096456 5.3412509 2.7120708 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725299831 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. Initial guess 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) 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=27633764. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 6 cycles Convg = 0.3572D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002948 -0.000001761 -0.000001667 2 6 -0.000002983 -0.000000693 0.000001768 3 6 0.000003556 0.000007295 -0.000002030 4 6 0.000010841 -0.000007280 0.000000474 5 6 0.000001836 -0.000004696 0.000000265 6 1 0.000002988 -0.000000172 0.000000057 7 1 0.000001669 -0.000002379 0.000000443 8 1 -0.000001315 -0.000003264 0.000000120 9 1 -0.000001277 0.000002982 0.000000299 10 1 0.000005134 -0.000006987 0.000000041 11 1 -0.000001818 0.000001472 0.000000281 12 5 -0.000015682 0.000015483 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015682 RMS 0.000005001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010235 RMS 0.000002432 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -1.34D-08 DEPred=-1.22D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.33D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.02153 0.02155 0.02156 0.02196 0.02255 Eigenvalues --- 0.02422 0.02467 0.02561 0.02684 0.12975 Eigenvalues --- 0.15750 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.21108 0.21650 0.22004 0.31072 0.31705 Eigenvalues --- 0.33721 0.33722 0.33769 0.33962 0.35604 Eigenvalues --- 0.42267 0.46299 0.46467 0.47346 0.48011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.08282 -0.08129 -0.00279 0.00125 Iteration 1 RMS(Cart)= 0.00001318 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 (DIIS) (GDIIS) (Total) R1 2.65535 0.00000 -0.00001 0.00000 0.00000 2.65535 R2 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R3 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R4 2.65534 0.00000 0.00000 0.00001 0.00001 2.65535 R5 2.06262 0.00000 -0.00001 0.00001 0.00001 2.06263 R6 2.64342 0.00000 0.00000 0.00000 -0.00001 2.64341 R7 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R8 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07268 R9 2.86116 0.00001 0.00001 0.00002 0.00003 2.86119 R10 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07268 R11 2.86118 0.00000 0.00001 0.00001 0.00002 2.86120 R12 2.30257 -0.00001 0.00000 -0.00003 -0.00003 2.30254 A1 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A2 2.05001 0.00000 -0.00001 -0.00001 -0.00002 2.05000 A3 2.10073 0.00000 0.00000 0.00001 0.00002 2.10075 A4 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A5 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A6 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A7 2.13245 0.00000 0.00000 0.00000 0.00000 2.13245 A8 2.05002 0.00000 -0.00001 -0.00001 -0.00002 2.05000 A9 2.10072 0.00000 0.00000 0.00002 0.00002 2.10074 A10 2.02476 0.00000 0.00000 0.00002 0.00002 2.02478 A11 2.09544 0.00000 0.00000 0.00000 0.00001 2.09545 A12 2.16298 0.00000 0.00000 -0.00002 -0.00003 2.16295 A13 2.02478 0.00000 0.00000 0.00001 0.00001 2.02479 A14 2.09545 0.00000 0.00000 0.00000 0.00000 2.09545 A15 2.16296 0.00000 0.00000 -0.00002 -0.00002 2.16294 A16 2.00896 0.00000 -0.00001 0.00000 -0.00001 2.00895 A17 2.13713 0.00000 0.00000 0.00000 0.00000 2.13713 A18 2.13710 0.00000 0.00001 0.00001 0.00002 2.13711 D1 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -0.00003 0.00000 0.00000 0.00004 0.00003 0.00001 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14159 D14 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000045 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-6.760750D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4051 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0969 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5141 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1798 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4571 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.3631 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4145 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7925 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.7929 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1802 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.4574 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3624 -DE/DX = 0.0 ! ! A10 A(3,4,9) 116.0103 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.0601 -DE/DX = 0.0 ! ! A12 A(9,4,12) 123.9295 -DE/DX = 0.0 ! ! A13 A(1,5,11) 116.0112 -DE/DX = 0.0 ! ! A14 A(1,5,12) 120.0603 -DE/DX = 0.0 ! ! A15 A(11,5,12) 123.9285 -DE/DX = 0.0 ! ! A16 A(4,12,5) 115.105 -DE/DX = 0.0 ! ! A17 A(4,12,10) 122.4484 -DE/DX = 0.0 ! ! A18 A(5,12,10) 122.4466 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0013 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0008 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0004 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -180.0008 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -0.0005 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.0004 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0014 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -180.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0009 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0009 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0008 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0002 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -180.0004 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -179.9998 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) -180.0001 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.0002 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -180.0003 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008511 -0.604034 0.000081 2 6 0 1.413654 -0.599017 0.000517 3 6 0 2.120681 0.615292 -0.000033 4 6 0 1.472392 1.854834 -0.001053 5 6 0 -0.740699 0.577240 -0.000932 6 1 0 -0.493775 -1.579177 0.000550 7 1 0 1.959352 -1.544303 0.001297 8 1 0 3.216317 0.562616 0.000350 9 1 0 2.122952 2.737885 -0.001423 10 1 0 -0.649483 2.974809 -0.002475 11 1 0 -1.830737 0.455488 -0.001206 12 5 0 -0.040283 1.919564 -0.001585 --------------------------------------------------------------------- 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 2.861640 2.454555 1.398837 0.000000 5 C 1.398830 2.454551 2.861633 2.555390 0.000000 6 H 1.096902 2.144527 3.413367 3.957050 2.170508 7 H 2.165615 1.091492 2.165613 3.433842 3.433836 8 H 3.413370 2.144524 1.096902 2.170508 3.957043 9 H 3.954654 3.411454 2.122594 1.096816 3.587323 10 H 3.638829 4.126593 3.638836 2.399311 2.399304 11 H 2.122598 3.411459 3.954648 3.587315 1.096816 12 B 2.524070 2.908124 2.524062 1.514059 1.514073 6 7 8 9 10 6 H 0.000000 7 H 2.453375 0.000000 8 H 4.283930 2.453379 0.000000 9 H 5.048196 4.285313 2.434593 0.000000 10 H 4.556648 5.218084 4.556653 2.782540 0.000000 11 H 2.434611 4.285318 5.048191 4.565193 2.782506 12 B 3.528009 3.999615 3.527995 2.312841 1.218469 11 12 11 H 0.000000 12 B 2.312843 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 2.282631 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 1.532920 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096456 5.3412509 2.7120708 ********************************************************************** 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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860436 0.528385 -0.039742 -0.031099 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 -0.031099 -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 atomic 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 atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134384 2 C -0.139263 3 C -0.134385 4 C -0.148751 5 C -0.148755 12 B -0.294462 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8884 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= -364.7245 YYYY= -431.1262 ZZZZ= -47.1654 XXXY= -0.0006 XXXZ= 0.0000 YYYX= -0.0017 YYYZ= 0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.8738 XXZZ= -70.9373 YYZZ= -73.2481 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 1.883725299831D+02 E-N=-8.921768429700D+02 KE= 2.169336964333D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\19-N ov-2012\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine\\ahl10 boratabenzene OPT FREQ\\-1,1\C,0.0085105238,-0 .6040344997,0.0000805889\C,1.4136538052,-0.5990168182,0.0005174004\C,2 .1206807119,0.6152918849,-0.0000327275\C,1.4723916852,1.8548343818,-0. 0010532158\C,-0.7406991222,0.5772397884,-0.0009317386\H,-0.4937749197, -1.5791768508,0.0005502315\H,1.9593521409,-1.5443033817,0.0012972398\H ,3.2163167453,0.5626160765,0.0003497387\H,2.122951883,2.7378845574,-0. 0014229899\H,-0.6494826149,2.9748085692,-0.0024747583\H,-1.8307370139, 0.4554876838,-0.0012060833\B,-0.0402828246,1.9195637284,-0.0015846859\ \Version=EM64L-G09RevC.01\State=1-A\HF=-219.020523\RMSD=3.572e-09\RMSF =5.001e-06\Dipole=0.5597182,-0.9695759,0.0008086\Quadrupole=-0.0878833 ,-2.3577724,2.4456558,1.9653004,-0.0021025,0.0037737\PG=C01 [X(C5H6B1) ]\\@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 9 minutes 59.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 16:59:07 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=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=1/1,2,3; 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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------------------------- ahl10 boratabenzene OPT FREQ ---------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0085105238,-0.6040344997,0.0000805889 C,0,1.4136538052,-0.5990168182,0.0005174004 C,0,2.1206807119,0.6152918849,-0.0000327275 C,0,1.4723916852,1.8548343818,-0.0010532158 C,0,-0.7406991222,0.5772397884,-0.0009317386 H,0,-0.4937749197,-1.5791768508,0.0005502315 H,0,1.9593521409,-1.5443033817,0.0012972398 H,0,3.2163167453,0.5626160765,0.0003497387 H,0,2.122951883,2.7378845574,-0.0014229899 H,0,-0.6494826149,2.9748085692,-0.0024747583 H,0,-1.8307370139,0.4554876838,-0.0012060833 B,0,-0.0402828246,1.9195637284,-0.0015846859 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3988 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4051 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3988 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0969 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0968 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.5141 calculate D2E/DX2 analytically ! ! R10 R(5,11) 1.0968 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.5141 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.2185 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 122.1798 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.4571 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.3631 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4145 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.7925 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 119.7929 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1802 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 117.4574 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.3624 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 116.0103 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.0601 calculate D2E/DX2 analytically ! ! A12 A(9,4,12) 123.9295 calculate D2E/DX2 analytically ! ! A13 A(1,5,11) 116.0112 calculate D2E/DX2 analytically ! ! A14 A(1,5,12) 120.0603 calculate D2E/DX2 analytically ! ! A15 A(11,5,12) 123.9285 calculate D2E/DX2 analytically ! ! A16 A(4,12,5) 115.105 calculate D2E/DX2 analytically ! ! A17 A(4,12,10) 122.4484 calculate D2E/DX2 analytically ! ! A18 A(5,12,10) 122.4466 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -179.9992 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -179.9996 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,11) 179.9992 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) -0.0005 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,11) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,12) -179.9996 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0014 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 179.9997 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 179.9991 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -179.9991 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 0.0008 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -0.0002 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,12) 179.9996 calculate D2E/DX2 analytically ! ! D17 D(3,4,12,5) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(3,4,12,10) -179.9998 calculate D2E/DX2 analytically ! ! D19 D(9,4,12,5) 179.9999 calculate D2E/DX2 analytically ! ! D20 D(9,4,12,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(1,5,12,4) -0.0002 calculate D2E/DX2 analytically ! ! D22 D(1,5,12,10) 179.9997 calculate D2E/DX2 analytically ! ! D23 D(11,5,12,4) -179.9999 calculate D2E/DX2 analytically ! ! D24 D(11,5,12,10) 0.0 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 6 0 0.008511 -0.604034 0.000081 2 6 0 1.413654 -0.599017 0.000517 3 6 0 2.120681 0.615292 -0.000033 4 6 0 1.472392 1.854834 -0.001053 5 6 0 -0.740699 0.577240 -0.000932 6 1 0 -0.493775 -1.579177 0.000550 7 1 0 1.959352 -1.544303 0.001297 8 1 0 3.216317 0.562616 0.000350 9 1 0 2.122952 2.737885 -0.001423 10 1 0 -0.649483 2.974809 -0.002475 11 1 0 -1.830737 0.455488 -0.001206 12 5 0 -0.040283 1.919564 -0.001585 --------------------------------------------------------------------- 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 2.861640 2.454555 1.398837 0.000000 5 C 1.398830 2.454551 2.861633 2.555390 0.000000 6 H 1.096902 2.144527 3.413367 3.957050 2.170508 7 H 2.165615 1.091492 2.165613 3.433842 3.433836 8 H 3.413370 2.144524 1.096902 2.170508 3.957043 9 H 3.954654 3.411454 2.122594 1.096816 3.587323 10 H 3.638829 4.126593 3.638836 2.399311 2.399304 11 H 2.122598 3.411459 3.954648 3.587315 1.096816 12 B 2.524070 2.908124 2.524062 1.514059 1.514073 6 7 8 9 10 6 H 0.000000 7 H 2.453375 0.000000 8 H 4.283930 2.453379 0.000000 9 H 5.048196 4.285313 2.434593 0.000000 10 H 4.556648 5.218084 4.556653 2.782540 0.000000 11 H 2.434611 4.285318 5.048191 4.565193 2.782506 12 B 3.528009 3.999615 3.527995 2.312841 1.218469 11 12 11 H 0.000000 12 B 2.312843 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 2.282631 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 1.532920 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096456 5.3412509 2.7120708 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3725299831 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 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. Initial guess 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) 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=27633764. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 1 cycles Convg = 0.1975D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 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=27182121. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 1.12D+02 7.56D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.98D+01 1.64D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.29D-01 8.88D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.85D-04 4.11D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.49D-07 9.13D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.97D-10 3.53D-06. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.84D-13 7.69D-08. Inverted reduced A of dimension 209 with in-core refinement. Isotropic polarizability for W= 0.000000 65.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860436 0.528385 -0.039742 -0.031099 0.574412 0.322495 2 C 0.528385 4.990310 0.528392 -0.037406 -0.037406 -0.070278 3 C -0.039742 0.528392 4.860436 0.574406 -0.031099 0.007307 4 C -0.031099 -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 atomic charges: 1 1 C -0.108294 2 C -0.112778 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 atomic 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 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C 0.134979 2 C -0.261615 3 C 0.134984 4 C -0.221355 5 C -0.221348 6 H -0.095707 7 H -0.072752 8 H -0.095706 9 H -0.093123 10 H -0.278529 11 H -0.093122 12 B 0.163294 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039272 2 C -0.334366 3 C 0.039278 4 C -0.314478 5 C -0.314471 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.115235 Sum of APT charges= -1.00000 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= 1.883725299831D+02 E-N=-8.921768396131D+02 KE= 2.169336954727D+02 Exact polarizability: 83.368 0.000 86.203 0.000 0.000 26.846 Approx polarizability: 136.482 0.000 142.529 0.000 0.000 40.287 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. DSYEVD returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 25485192 trying DSYEV. Full mass-weighted force constant matrix: Low frequencies --- -7.2699 0.0001 0.0005 0.0007 3.1438 4.5253 Low frequencies --- 371.2962 404.4161 565.0825 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 -- 371.2962 404.4161 565.0825 Red. masses -- 2.6876 3.2194 5.7676 Frc consts -- 0.2183 0.3102 1.0851 IR Inten -- 2.3046 0.0000 0.1557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.22 0.23 0.22 0.00 2 6 0.00 0.00 0.21 0.00 0.00 0.00 0.14 0.00 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.22 0.23 -0.22 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.23 -0.22 -0.21 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.23 -0.22 0.21 0.00 6 1 0.00 0.00 -0.20 0.00 0.00 0.52 0.31 0.08 0.00 7 1 0.00 0.00 0.38 0.00 0.00 0.00 -0.21 0.00 0.00 8 1 0.00 0.00 -0.20 0.00 0.00 -0.52 0.31 -0.08 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.36 -0.34 0.06 0.00 10 1 0.00 0.00 0.62 0.00 0.00 0.00 0.29 0.00 0.00 11 1 0.00 0.00 -0.35 0.00 0.00 -0.36 -0.34 -0.06 0.00 12 5 0.00 0.00 0.25 0.00 0.00 0.00 -0.17 0.00 0.00 4 5 6 A A A Frequencies -- 568.3387 607.6599 710.6886 Red. masses -- 6.2921 1.4179 2.2825 Frc consts -- 1.1975 0.3085 0.6792 IR Inten -- 0.0886 11.4080 3.3470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 2 6 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 3 6 0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 4 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 5 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 6 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 7 1 0.00 0.31 0.00 0.00 0.00 -0.28 0.00 0.00 -0.59 8 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 9 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 10 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 -0.18 11 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 12 5 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 755.8939 814.6876 873.4699 Red. masses -- 1.2428 1.2467 1.4375 Frc consts -- 0.4184 0.4875 0.6462 IR Inten -- 7.1858 0.0000 27.8586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 2 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 6 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 7 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 8 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 9 1 0.00 0.00 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 10 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 11 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 12 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 905.9379 917.2011 950.7272 Red. masses -- 3.5401 1.2954 6.0052 Frc consts -- 1.7119 0.6421 3.1981 IR Inten -- 0.1171 0.8671 0.3365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 -0.04 -0.06 0.00 0.31 0.18 0.00 2 6 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 -0.22 0.00 3 6 0.02 -0.06 0.00 -0.04 0.06 0.00 -0.31 0.18 0.00 4 6 0.25 0.04 0.00 -0.06 0.00 0.00 0.13 0.09 0.00 5 6 -0.25 0.04 0.00 -0.06 0.00 0.00 -0.13 0.09 0.00 6 1 0.04 -0.17 0.00 0.00 -0.12 0.00 0.25 0.26 0.00 7 1 0.00 -0.14 0.00 0.19 0.00 0.00 0.00 -0.20 0.00 8 1 -0.04 -0.17 0.00 0.00 0.12 0.00 -0.25 0.26 0.00 9 1 0.43 -0.33 0.00 -0.10 0.08 0.00 0.21 -0.15 0.00 10 1 0.00 0.30 0.00 0.94 0.00 0.00 0.00 -0.32 0.00 11 1 -0.43 -0.33 0.00 -0.10 -0.08 0.00 -0.21 -0.15 0.00 12 5 0.00 0.28 0.00 0.10 0.00 0.00 0.00 -0.32 0.00 13 14 15 A A A Frequencies -- 951.3723 960.3906 1012.2727 Red. masses -- 1.3066 1.1663 2.3593 Frc consts -- 0.6968 0.6338 1.4244 IR Inten -- 0.0000 1.8176 3.9347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.06 0.13 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.25 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 -0.13 0.00 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.05 -0.02 -0.10 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.05 0.02 -0.10 0.00 6 1 0.00 0.00 0.53 0.00 0.00 0.53 0.31 -0.25 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.26 0.00 8 1 0.00 0.00 -0.53 0.00 0.00 0.53 -0.31 -0.25 0.00 9 1 0.00 0.00 0.45 0.00 0.00 -0.38 0.14 -0.48 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.05 0.00 11 1 0.00 0.00 -0.45 0.00 0.00 -0.38 -0.14 -0.48 0.00 12 5 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 16 17 18 A A A Frequencies -- 1084.7865 1175.1201 1179.8392 Red. masses -- 1.3624 1.0797 1.1584 Frc consts -- 0.9446 0.8784 0.9501 IR Inten -- 3.3528 0.9438 1.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 0.00 2 6 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 3 6 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 0.00 4 6 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 5 6 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 6 1 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 0.00 7 1 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 0.00 8 1 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 0.00 9 1 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 0.00 10 1 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 11 1 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 0.00 12 5 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1227.4701 1333.4536 1449.0059 Red. masses -- 2.3768 2.2852 1.9902 Frc consts -- 2.1099 2.3940 2.4620 IR Inten -- 1.3498 30.6981 9.1256 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 0.00 2 6 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 0.00 3 6 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 0.00 4 6 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 0.00 5 6 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 0.00 6 1 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 0.00 7 1 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 0.00 8 1 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 0.00 9 1 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 0.00 10 1 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 0.00 11 1 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 0.00 12 5 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 0.00 22 23 24 A A A Frequencies -- 1462.9758 1564.6040 1591.9127 Red. masses -- 2.0550 4.1866 4.2807 Frc consts -- 2.5914 6.0385 6.3915 IR Inten -- 13.8616 7.2356 40.2288 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 2 6 0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 0.00 3 6 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 4 6 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 5 6 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 6 1 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 0.00 7 1 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 8 1 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 0.00 9 1 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 10 1 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 11 1 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 12 5 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 2446.7011 3027.4595 3029.6600 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8613 5.8263 5.8541 IR Inten -- 368.3356 108.1346 0.1212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 4 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 5 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 6 1 0.01 0.00 0.00 0.45 0.28 0.00 0.43 0.27 0.00 7 1 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.45 0.28 0.00 0.43 -0.27 0.00 9 1 -0.02 -0.02 0.00 0.41 0.18 0.00 -0.45 -0.20 0.00 10 1 0.00 0.99 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.02 -0.02 0.00 -0.41 0.18 0.00 -0.45 0.20 0.00 12 5 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3059.7454 3061.3391 3116.2471 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0277 6.0107 6.2521 IR Inten -- 379.6658 10.0765 111.9902 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 3 6 0.04 -0.02 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 4 6 0.04 0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 5 6 0.04 -0.02 0.00 0.04 -0.02 0.00 -0.01 0.00 0.00 6 1 -0.41 -0.26 0.00 -0.34 -0.22 0.00 0.19 0.12 0.00 7 1 0.01 0.00 0.00 0.00 0.30 0.00 0.00 0.94 0.00 8 1 -0.41 0.26 0.00 0.34 -0.22 0.00 -0.19 0.12 0.00 9 1 -0.46 -0.21 0.00 0.49 0.22 0.00 -0.08 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 11 1 -0.46 0.21 0.00 -0.49 0.22 0.00 0.08 -0.04 0.00 12 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.56030 337.88737 665.44768 X 1.00000 -0.00004 0.00000 Y 0.00004 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26442 0.25634 0.13016 Rotational constants (GHZ): 5.50965 5.34125 2.71207 Zero-point vibrational energy 246309.6 (Joules/Mol) 58.86942 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.21 581.86 813.03 817.71 874.29 (Kelvin) 1022.52 1087.56 1172.15 1256.73 1303.44 1319.65 1367.88 1368.81 1381.79 1456.43 1560.76 1690.73 1697.52 1766.05 1918.54 2084.79 2104.89 2251.11 2290.40 3520.25 4355.83 4359.00 4402.29 4404.58 4483.58 Zero-point correction= 0.093814 (Hartree/Particle) Thermal correction to Energy= 0.098516 Thermal correction to Enthalpy= 0.099461 Thermal correction to Gibbs Free Energy= 0.066168 Sum of electronic and zero-point Energies= -218.926709 Sum of electronic and thermal Energies= -218.922007 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.954355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.820 18.843 70.069 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.043 12.881 5.326 Vibration 1 0.743 1.531 1.074 Vibration 2 0.770 1.461 0.947 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.507 Vibration 5 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.367023D-30 -30.435306 -70.079883 Total V=0 0.520264D+13 12.716223 29.280186 Vib (Bot) 0.142099D-42 -42.847408 -98.659804 Vib (Bot) 1 0.489899D+00 -0.309893 -0.713555 Vib (Bot) 2 0.439296D+00 -0.357243 -0.822582 Vib (Bot) 3 0.273681D+00 -0.562756 -1.295793 Vib (Bot) 4 0.271243D+00 -0.566642 -1.304740 Vib (Bot) 5 0.243791D+00 -0.612982 -1.411443 Vib (V=0) 0.201429D+01 0.304121 0.700265 Vib (V=0) 1 0.120000D+01 0.079182 0.182322 Vib (V=0) 2 0.116557D+01 0.066538 0.153209 Vib (V=0) 3 0.107000D+01 0.029384 0.067660 Vib (V=0) 4 0.106883D+01 0.028910 0.066569 Vib (V=0) 5 0.105627D+01 0.023774 0.054742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971483D+05 4.987435 11.483993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002920 -0.000001723 -0.000001666 2 6 -0.000002976 -0.000000651 0.000001767 3 6 0.000003491 0.000007303 -0.000002028 4 6 0.000010840 -0.000007327 0.000000475 5 6 0.000001855 -0.000004679 0.000000266 6 1 0.000002977 -0.000000192 0.000000057 7 1 0.000001670 -0.000002388 0.000000442 8 1 -0.000001306 -0.000003265 0.000000120 9 1 -0.000001275 0.000002983 0.000000298 10 1 0.000005134 -0.000006988 0.000000040 11 1 -0.000001821 0.000001468 0.000000280 12 5 -0.000015670 0.000015458 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015670 RMS 0.000004997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010211 RMS 0.000002427 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 --- 0.01342 0.01533 0.01785 0.01979 0.02087 Eigenvalues --- 0.02258 0.02694 0.02706 0.03008 0.08588 Eigenvalues --- 0.10517 0.10666 0.11057 0.12595 0.12604 Eigenvalues --- 0.15784 0.17514 0.18774 0.21444 0.24520 Eigenvalues --- 0.29558 0.32623 0.32945 0.33167 0.33255 Eigenvalues --- 0.34433 0.37056 0.42941 0.43407 0.48248 Angle between quadratic step and forces= 31.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R2 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R3 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R4 2.65534 0.00000 0.00000 0.00001 0.00001 2.65535 R5 2.06262 0.00000 0.00000 0.00001 0.00001 2.06263 R6 2.64342 0.00000 0.00000 -0.00001 -0.00001 2.64341 R7 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R8 2.07268 0.00000 0.00000 0.00001 0.00001 2.07269 R9 2.86116 0.00001 0.00000 0.00004 0.00004 2.86120 R10 2.07268 0.00000 0.00000 0.00001 0.00001 2.07269 R11 2.86118 0.00000 0.00000 0.00001 0.00001 2.86120 R12 2.30257 -0.00001 0.00000 -0.00005 -0.00005 2.30253 A1 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A2 2.05001 0.00000 0.00000 -0.00002 -0.00002 2.04999 A3 2.10073 0.00000 0.00000 0.00002 0.00002 2.10075 A4 2.10163 0.00000 0.00000 0.00001 0.00001 2.10164 A5 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A6 2.09078 0.00000 0.00000 -0.00001 -0.00001 2.09077 A7 2.13245 0.00000 0.00000 -0.00001 -0.00001 2.13244 A8 2.05002 0.00000 0.00000 -0.00003 -0.00003 2.04999 A9 2.10072 0.00000 0.00000 0.00003 0.00003 2.10075 A10 2.02476 0.00000 0.00000 0.00003 0.00003 2.02479 A11 2.09544 0.00000 0.00000 0.00001 0.00001 2.09545 A12 2.16298 0.00000 0.00000 -0.00004 -0.00004 2.16294 A13 2.02478 0.00000 0.00000 0.00001 0.00001 2.02479 A14 2.09545 0.00000 0.00000 0.00001 0.00001 2.09545 A15 2.16296 0.00000 0.00000 -0.00002 -0.00002 2.16294 A16 2.00896 0.00000 0.00000 -0.00002 -0.00002 2.00894 A17 2.13713 0.00000 0.00000 -0.00001 -0.00001 2.13712 A18 2.13710 0.00000 0.00000 0.00002 0.00002 2.13712 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D10 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D11 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -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 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000057 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-8.829535D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4051 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0969 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5141 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(10,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.1798 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.4571 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.3631 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4145 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.7925 -DE/DX = 0.0 ! ! A6 A(3,2,7) 119.7929 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1802 -DE/DX = 0.0 ! ! A8 A(2,3,8) 117.4574 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3624 -DE/DX = 0.0 ! ! A10 A(3,4,9) 116.0103 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.0601 -DE/DX = 0.0 ! ! A12 A(9,4,12) 123.9295 -DE/DX = 0.0 ! ! A13 A(1,5,11) 116.0112 -DE/DX = 0.0 ! ! A14 A(1,5,12) 120.0603 -DE/DX = 0.0 ! ! A15 A(11,5,12) 123.9285 -DE/DX = 0.0 ! ! A16 A(4,12,5) 115.105 -DE/DX = 0.0 ! ! A17 A(4,12,10) 122.4484 -DE/DX = 0.0 ! ! A18 A(5,12,10) 122.4466 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0013 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0008 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0004 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) 179.9992 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -0.0005 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.0001 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) 180.0004 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0014 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 179.9997 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -180.0009 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0009 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 0.0008 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.0002 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 179.9996 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) 180.0002 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) 179.9999 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 0.0 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -0.0002 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) -180.0003 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 180.0001 -DE/DX = 0.0 ! ! 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O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 11 minutes 38.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 17:02:03 2012.