Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66654/Gau-6749.inp -scrdir=/home/scan-user-1/run/66654/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6750. 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 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974557.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-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=-5/1,2,3; 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; 1/14=-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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.27354 0.63964 0.01525 C -0.00001 1.28047 0.08644 C 1.27352 0.63965 0.01524 C 1.34698 -0.72265 -0.17206 C -1.34696 -0.72266 -0.17207 H -2.16266 1.264 0.02199 H -0.00002 2.36897 0.12318 H 2.16264 1.26403 0.02198 H 2.30865 -1.20492 -0.32602 H -0.00001 -2.14048 1.09917 H -2.30862 -1.20495 -0.32603 B 0.00001 -1.40668 0.14979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4274 estimate D2E/DX2 ! ! R2 R(1,5) 1.3771 estimate D2E/DX2 ! ! R3 R(1,6) 1.0865 estimate D2E/DX2 ! ! R4 R(2,3) 1.4274 estimate D2E/DX2 ! ! R5 R(2,7) 1.0891 estimate D2E/DX2 ! ! R6 R(3,4) 1.3771 estimate D2E/DX2 ! ! R7 R(3,8) 1.0865 estimate D2E/DX2 ! ! R8 R(4,9) 1.0868 estimate D2E/DX2 ! ! R9 R(4,12) 1.5446 estimate D2E/DX2 ! ! R10 R(5,11) 1.0868 estimate D2E/DX2 ! ! R11 R(5,12) 1.5446 estimate D2E/DX2 ! ! R12 R(10,12) 1.1999 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.899 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1528 estimate D2E/DX2 ! ! A3 A(5,1,6) 121.7159 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.2954 estimate D2E/DX2 ! ! A5 A(1,2,7) 116.7667 estimate D2E/DX2 ! ! A6 A(3,2,7) 116.7665 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8996 estimate D2E/DX2 ! ! A8 A(2,3,8) 118.1523 estimate D2E/DX2 ! ! A9 A(4,3,8) 121.7159 estimate D2E/DX2 ! ! A10 A(3,4,9) 120.3625 estimate D2E/DX2 ! ! A11 A(3,4,12) 111.2995 estimate D2E/DX2 ! ! A12 A(9,4,12) 127.2035 estimate D2E/DX2 ! ! A13 A(1,5,11) 120.3626 estimate D2E/DX2 ! ! A14 A(1,5,12) 111.2998 estimate D2E/DX2 ! ! A15 A(11,5,12) 127.203 estimate D2E/DX2 ! ! A16 A(4,12,5) 121.3946 estimate D2E/DX2 ! ! A17 A(4,12,10) 115.8306 estimate D2E/DX2 ! ! A18 A(5,12,10) 115.8281 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -1.7163 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 173.3479 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -176.2745 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -1.2102 estimate D2E/DX2 ! ! D5 D(2,1,5,11) -173.9109 estimate D2E/DX2 ! ! D6 D(2,1,5,12) 17.414 estimate D2E/DX2 ! ! D7 D(6,1,5,11) 0.4481 estimate D2E/DX2 ! ! D8 D(6,1,5,12) -168.227 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.7159 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 176.2745 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -173.3484 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 1.2102 estimate D2E/DX2 ! ! D13 D(2,3,4,9) 173.9114 estimate D2E/DX2 ! ! D14 D(2,3,4,12) -17.4132 estimate D2E/DX2 ! ! D15 D(8,3,4,9) -0.4481 estimate D2E/DX2 ! ! D16 D(8,3,4,12) 168.2273 estimate D2E/DX2 ! ! D17 D(3,4,12,5) 35.7441 estimate D2E/DX2 ! ! D18 D(3,4,12,10) -113.8509 estimate D2E/DX2 ! ! D19 D(9,4,12,5) -156.5379 estimate D2E/DX2 ! ! D20 D(9,4,12,10) 53.867 estimate D2E/DX2 ! ! D21 D(1,5,12,4) -35.7447 estimate D2E/DX2 ! ! D22 D(1,5,12,10) 113.8511 estimate D2E/DX2 ! ! D23 D(11,5,12,4) 156.5376 estimate D2E/DX2 ! ! D24 D(11,5,12,10) -53.8666 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273536 0.639641 0.015248 2 6 0 -0.000012 1.280471 0.086437 3 6 0 1.273524 0.639654 0.015244 4 6 0 1.346979 -0.722645 -0.172064 5 6 0 -1.346962 -0.722661 -0.172070 6 1 0 -2.162662 1.263996 0.021985 7 1 0 -0.000016 2.368970 0.123182 8 1 0 2.162637 1.264028 0.021980 9 1 0 2.308645 -1.204916 -0.326015 10 1 0 -0.000010 -2.140483 1.099168 11 1 0 -2.308616 -1.204954 -0.326028 12 5 0 0.000014 -1.406681 0.149793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427443 0.000000 3 C 2.547060 1.427448 0.000000 4 C 2.959393 2.427691 1.377076 0.000000 5 C 1.377079 2.427682 2.959381 2.693941 0.000000 6 H 1.086467 2.163673 3.492452 4.037571 2.156346 7 H 2.150368 1.089119 2.150369 3.385210 3.385206 8 H 3.492447 2.163672 1.086467 2.156344 4.037558 9 H 4.043621 3.417186 2.142515 1.086779 3.690492 10 H 3.244355 3.567709 3.244371 2.332525 2.332498 11 H 2.142520 3.417180 4.043609 3.690488 1.086779 12 B 2.414014 2.687899 2.414005 1.544607 1.544611 6 7 8 9 10 6 H 0.000000 7 H 2.430688 0.000000 8 H 4.325299 2.430680 0.000000 9 H 5.119494 4.278359 2.497620 0.000000 10 H 4.174669 4.613861 4.174694 2.869899 0.000000 11 H 2.497625 4.278359 5.119481 4.617261 2.869854 12 B 3.438898 3.775745 3.438889 2.365772 1.199908 11 12 11 H 0.000000 12 B 2.365771 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 -1.273537 0.639640 0.015248 2 6 0 -0.000013 1.280471 0.086437 3 6 0 1.273523 0.639655 0.015244 4 6 0 1.346979 -0.722644 -0.172064 5 6 0 -1.346962 -0.722662 -0.172070 6 1 0 -2.162663 1.263995 0.021985 7 1 0 -0.000017 2.368970 0.123182 8 1 0 2.162636 1.264029 0.021980 9 1 0 2.308646 -1.204915 -0.326015 10 1 0 -0.000009 -2.140483 1.099168 11 1 0 -2.308615 -1.204955 -0.326028 12 5 0 0.000015 -1.406681 0.149793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1116405 4.8074120 2.7639784 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 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.4480463693 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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) 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) (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=27462331. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 7471 IAlg= 4 N= 120 NDim= 120 NE2= 7425003 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.657557451 A.U. after 14 cycles Convg = 0.2961D-08 -V/T = 2.0101 ********************************************************************** 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) 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.46407 -10.42435 -10.42435 -10.41947 -10.41946 Alpha occ. eigenvalues -- -6.98224 -1.05954 -0.97476 -0.91011 -0.80518 Alpha occ. eigenvalues -- -0.75839 -0.72440 -0.65063 -0.64916 -0.63995 Alpha occ. eigenvalues -- -0.59947 -0.57428 -0.54441 -0.53526 -0.47316 Alpha virt. eigenvalues -- -0.35502 -0.22790 -0.21936 -0.11895 -0.08353 Alpha virt. eigenvalues -- -0.04113 -0.02840 -0.00685 0.00093 0.02352 Alpha virt. eigenvalues -- 0.05960 0.06212 0.09193 0.10990 0.18044 Alpha virt. eigenvalues -- 0.20641 0.25022 0.25347 0.27733 0.34002 Alpha virt. eigenvalues -- 0.34521 0.36591 0.36881 0.39313 0.39455 Alpha virt. eigenvalues -- 0.41869 0.42333 0.45569 0.45777 0.52930 Alpha virt. eigenvalues -- 0.60942 0.62324 0.62425 0.63456 0.66049 Alpha virt. eigenvalues -- 0.67813 0.69866 0.71599 0.76696 0.81741 Alpha virt. eigenvalues -- 0.81805 0.88791 0.96560 0.98273 1.03271 Alpha virt. eigenvalues -- 1.08187 1.08309 1.15040 1.17584 1.22283 Alpha virt. eigenvalues -- 1.26481 1.27609 1.37253 1.39417 1.48390 Alpha virt. eigenvalues -- 1.59855 1.61851 1.64522 1.64936 1.69196 Alpha virt. eigenvalues -- 1.75047 1.76411 1.79242 1.82309 1.84725 Alpha virt. eigenvalues -- 1.96398 1.97529 2.00076 2.14542 2.15790 Alpha virt. eigenvalues -- 2.16524 2.17442 2.19593 2.21091 2.22817 Alpha virt. eigenvalues -- 2.24011 2.26341 2.28461 2.30896 2.37934 Alpha virt. eigenvalues -- 2.39648 2.39909 2.46114 2.49203 2.67087 Alpha virt. eigenvalues -- 2.74663 2.80041 2.94400 3.01756 3.03011 Alpha virt. eigenvalues -- 3.06187 3.14176 3.29273 3.39498 3.55029 Alpha virt. eigenvalues -- 3.90561 4.00151 4.09187 4.26381 4.45298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819583 0.468448 -0.048469 -0.021823 0.555220 0.385556 2 C 0.468448 4.851866 0.468445 -0.031589 -0.031589 -0.036921 3 C -0.048469 0.468445 4.819584 0.555223 -0.021823 0.003569 4 C -0.021823 -0.031589 0.555223 4.869753 -0.017368 -0.000121 5 C 0.555220 -0.031589 -0.021823 -0.017368 4.869762 -0.037050 6 H 0.385556 -0.036921 0.003569 -0.000121 -0.037050 0.499601 7 H -0.033118 0.374737 -0.033118 0.004300 0.004301 -0.004549 8 H 0.003569 -0.036921 0.385556 -0.037050 -0.000121 -0.000090 9 H 0.000266 0.004691 -0.022069 0.366782 0.001376 0.000006 10 H -0.001515 0.000289 -0.001515 -0.012033 -0.012034 -0.000122 11 H -0.022069 0.004691 0.000266 0.001376 0.366782 -0.006549 12 B -0.021458 -0.038199 -0.021458 0.412563 0.412559 0.005364 7 8 9 10 11 12 1 C -0.033118 0.003569 0.000266 -0.001515 -0.022069 -0.021458 2 C 0.374737 -0.036921 0.004691 0.000289 0.004691 -0.038199 3 C -0.033118 0.385556 -0.022069 -0.001515 0.000266 -0.021458 4 C 0.004300 -0.037050 0.366782 -0.012033 0.001376 0.412563 5 C 0.004301 -0.000121 0.001376 -0.012034 0.366782 0.412559 6 H -0.004549 -0.000090 0.000006 -0.000122 -0.006549 0.005364 7 H 0.483725 -0.004549 -0.000118 -0.000004 -0.000118 0.000661 8 H -0.004549 0.499602 -0.006550 -0.000122 0.000006 0.005364 9 H -0.000118 -0.006550 0.483274 0.000055 -0.000038 -0.031671 10 H -0.000004 -0.000122 0.000055 0.576933 0.000055 0.367991 11 H -0.000118 0.000006 -0.000038 0.000055 0.483274 -0.031671 12 B 0.000661 0.005364 -0.031671 0.367991 -0.031671 3.674075 Mulliken atomic charges: 1 1 C -0.084190 2 C 0.002052 3 C -0.084191 4 C -0.090014 5 C -0.090014 6 H 0.191305 7 H 0.207852 8 H 0.191305 9 H 0.203996 10 H 0.082022 11 H 0.203997 12 B 0.265880 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107115 2 C 0.209903 3 C 0.107114 4 C 0.113982 5 C 0.113983 12 B 0.347902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 450.1739 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1166 Z= -0.2315 Tot= 0.2592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3328 YY= -20.7353 ZZ= -34.1531 XY= 0.0000 XZ= 0.0000 YZ= 1.0596 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7409 YY= 4.3385 ZZ= -9.0794 XY= 0.0000 XZ= 0.0000 YZ= 1.0596 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 8.0064 ZZZ= -0.4129 XYY= -0.0002 XXY= -0.8742 XXZ= -3.5123 XZZ= -0.0001 YZZ= -0.1254 YYZ= -0.4889 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.4876 YYYY= -209.8775 ZZZZ= -43.8607 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0004 YYYZ= 4.4900 ZZZX= 0.0000 ZZZY= 0.7926 XXYY= -72.7121 XXZZ= -61.8342 YYZZ= -48.7500 XXYZ= 4.8296 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 1.884480463693D+02 E-N=-8.733705384250D+02 KE= 2.164754579778D+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 0.000000447 0.000000728 0.000003958 2 6 0.000001486 -0.000002027 -0.000003484 3 6 -0.000001511 0.000003792 0.000004593 4 6 -0.000006047 0.000001432 -0.000015046 5 6 0.000006831 0.000002188 -0.000015155 6 1 -0.000002460 -0.000001452 0.000001719 7 1 -0.000000098 -0.000002210 -0.000004105 8 1 0.000002575 -0.000001804 0.000001678 9 1 0.000001298 0.000003698 0.000005677 10 1 0.000001164 0.000003399 0.000004214 11 1 -0.000001502 0.000004019 0.000005630 12 5 -0.000002184 -0.000011765 0.000010322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015155 RMS 0.000005381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007205 RMS 0.000002793 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00886 0.01434 0.01605 0.01733 0.01897 Eigenvalues --- 0.01960 0.02101 0.02113 0.02219 0.14081 Eigenvalues --- 0.15535 0.15581 0.15915 0.15941 0.15968 Eigenvalues --- 0.20530 0.20912 0.22013 0.24672 0.27329 Eigenvalues --- 0.27643 0.34915 0.35188 0.35188 0.35224 Eigenvalues --- 0.35224 0.39419 0.40684 0.46787 0.49632 RFO step: Lambda=-1.22599511D-08 EMin= 8.85884388D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010548 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69748 0.00000 0.00000 0.00000 0.00000 2.69747 R2 2.60230 0.00000 0.00000 0.00000 0.00000 2.60230 R3 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 R4 2.69749 0.00000 0.00000 -0.00001 -0.00001 2.69748 R5 2.05814 0.00000 0.00000 -0.00001 -0.00001 2.05813 R6 2.60230 0.00000 0.00000 0.00000 0.00000 2.60230 R7 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 R8 2.05371 0.00000 0.00000 0.00000 0.00000 2.05371 R9 2.91888 0.00000 0.00000 0.00001 0.00001 2.91889 R10 2.05371 0.00000 0.00000 0.00000 0.00000 2.05371 R11 2.91889 0.00000 0.00000 0.00001 0.00001 2.91890 R12 2.26750 0.00000 0.00000 0.00000 0.00000 2.26750 A1 2.09263 0.00000 0.00000 -0.00001 -0.00001 2.09262 A2 2.06216 0.00000 0.00000 0.00002 0.00002 2.06218 A3 2.12434 0.00000 0.00000 -0.00001 -0.00001 2.12433 A4 2.20427 0.00000 0.00000 -0.00001 -0.00001 2.20426 A5 2.03796 0.00000 0.00000 0.00000 0.00000 2.03797 A6 2.03796 0.00000 0.00000 0.00001 0.00001 2.03797 A7 2.09264 0.00000 0.00000 -0.00001 -0.00001 2.09263 A8 2.06215 0.00000 0.00000 0.00003 0.00003 2.06217 A9 2.12434 0.00000 0.00000 -0.00001 -0.00001 2.12433 A10 2.10072 -0.00001 0.00000 -0.00005 -0.00005 2.10067 A11 1.94254 0.00000 0.00000 -0.00001 -0.00001 1.94253 A12 2.22012 0.00000 0.00000 0.00000 0.00000 2.22012 A13 2.10072 -0.00001 0.00000 -0.00006 -0.00006 2.10067 A14 1.94255 0.00000 0.00000 -0.00002 -0.00002 1.94253 A15 2.22011 0.00000 0.00000 0.00001 0.00001 2.22012 A16 2.11874 -0.00001 0.00000 -0.00007 -0.00007 2.11866 A17 2.02163 0.00000 0.00000 -0.00002 -0.00002 2.02160 A18 2.02158 0.00000 0.00000 0.00000 0.00000 2.02158 D1 -0.02996 0.00000 0.00000 -0.00009 -0.00009 -0.03005 D2 3.02549 0.00000 0.00000 -0.00004 -0.00004 3.02545 D3 -3.07657 0.00000 0.00000 -0.00013 -0.00013 -3.07670 D4 -0.02112 0.00000 0.00000 -0.00008 -0.00008 -0.02120 D5 -3.03532 0.00000 0.00000 -0.00017 -0.00017 -3.03549 D6 0.30393 0.00000 0.00000 0.00015 0.00015 0.30408 D7 0.00782 0.00000 0.00000 -0.00013 -0.00013 0.00770 D8 -2.93612 0.00000 0.00000 0.00019 0.00019 -2.93593 D9 0.02995 0.00000 0.00000 0.00010 0.00010 0.03005 D10 3.07657 0.00000 0.00000 0.00013 0.00013 3.07670 D11 -3.02550 0.00000 0.00000 0.00004 0.00004 -3.02546 D12 0.02112 0.00000 0.00000 0.00008 0.00008 0.02120 D13 3.03533 0.00000 0.00000 0.00017 0.00017 3.03549 D14 -0.30392 0.00000 0.00000 -0.00015 -0.00015 -0.30407 D15 -0.00782 0.00000 0.00000 0.00013 0.00013 -0.00769 D16 2.93612 0.00000 0.00000 -0.00019 -0.00019 2.93593 D17 0.62385 0.00000 0.00000 0.00021 0.00021 0.62407 D18 -1.98707 0.00001 0.00000 0.00041 0.00041 -1.98666 D19 -2.73210 0.00000 0.00000 -0.00014 -0.00014 -2.73224 D20 0.94016 0.00000 0.00000 0.00006 0.00006 0.94021 D21 -0.62386 0.00000 0.00000 -0.00021 -0.00021 -0.62407 D22 1.98708 -0.00001 0.00000 -0.00041 -0.00041 1.98667 D23 2.73210 0.00000 0.00000 0.00014 0.00014 2.73224 D24 -0.94015 0.00000 0.00000 -0.00006 -0.00006 -0.94021 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000461 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-6.129643D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4274 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3771 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4274 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3771 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0865 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0868 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5446 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5446 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1999 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.899 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1528 -DE/DX = 0.0 ! ! A3 A(5,1,6) 121.7159 -DE/DX = 0.0 ! ! A4 A(1,2,3) 126.2954 -DE/DX = 0.0 ! ! A5 A(1,2,7) 116.7667 -DE/DX = 0.0 ! ! A6 A(3,2,7) 116.7665 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.8996 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.1523 -DE/DX = 0.0 ! ! A9 A(4,3,8) 121.7159 -DE/DX = 0.0 ! ! A10 A(3,4,9) 120.3625 -DE/DX = 0.0 ! ! A11 A(3,4,12) 111.2995 -DE/DX = 0.0 ! ! A12 A(9,4,12) 127.2035 -DE/DX = 0.0 ! ! A13 A(1,5,11) 120.3626 -DE/DX = 0.0 ! ! A14 A(1,5,12) 111.2998 -DE/DX = 0.0 ! ! A15 A(11,5,12) 127.203 -DE/DX = 0.0 ! ! A16 A(4,12,5) 121.3946 -DE/DX = 0.0 ! ! A17 A(4,12,10) 115.8306 -DE/DX = 0.0 ! ! A18 A(5,12,10) 115.8281 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -1.7163 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 173.3479 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -176.2745 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -1.2102 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -173.9109 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 17.414 -DE/DX = 0.0 ! ! D7 D(6,1,5,11) 0.4481 -DE/DX = 0.0 ! ! D8 D(6,1,5,12) -168.227 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.7159 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 176.2745 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -173.3484 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 1.2102 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 173.9114 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -17.4132 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -0.4481 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) 168.2273 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) 35.7441 -DE/DX = 0.0 ! ! D18 D(3,4,12,10) -113.8509 -DE/DX = 0.0 ! ! D19 D(9,4,12,5) -156.5379 -DE/DX = 0.0 ! ! D20 D(9,4,12,10) 53.867 -DE/DX = 0.0 ! ! D21 D(1,5,12,4) -35.7447 -DE/DX = 0.0 ! ! D22 D(1,5,12,10) 113.8511 -DE/DX = 0.0 ! ! D23 D(11,5,12,4) 156.5376 -DE/DX = 0.0 ! ! D24 D(11,5,12,10) -53.8666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273536 0.639641 0.015248 2 6 0 -0.000012 1.280471 0.086437 3 6 0 1.273524 0.639654 0.015244 4 6 0 1.346979 -0.722645 -0.172064 5 6 0 -1.346962 -0.722661 -0.172070 6 1 0 -2.162662 1.263996 0.021985 7 1 0 -0.000016 2.368970 0.123182 8 1 0 2.162637 1.264028 0.021980 9 1 0 2.308645 -1.204916 -0.326015 10 1 0 -0.000010 -2.140483 1.099168 11 1 0 -2.308616 -1.204954 -0.326028 12 5 0 0.000014 -1.406681 0.149793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427443 0.000000 3 C 2.547060 1.427448 0.000000 4 C 2.959393 2.427691 1.377076 0.000000 5 C 1.377079 2.427682 2.959381 2.693941 0.000000 6 H 1.086467 2.163673 3.492452 4.037571 2.156346 7 H 2.150368 1.089119 2.150369 3.385210 3.385206 8 H 3.492447 2.163672 1.086467 2.156344 4.037558 9 H 4.043621 3.417186 2.142515 1.086779 3.690492 10 H 3.244355 3.567709 3.244371 2.332525 2.332498 11 H 2.142520 3.417180 4.043609 3.690488 1.086779 12 B 2.414014 2.687899 2.414005 1.544607 1.544611 6 7 8 9 10 6 H 0.000000 7 H 2.430688 0.000000 8 H 4.325299 2.430680 0.000000 9 H 5.119494 4.278359 2.497620 0.000000 10 H 4.174669 4.613861 4.174694 2.869899 0.000000 11 H 2.497625 4.278359 5.119481 4.617261 2.869854 12 B 3.438898 3.775745 3.438889 2.365772 1.199908 11 12 11 H 0.000000 12 B 2.365771 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 -1.273537 0.639640 0.015248 2 6 0 -0.000013 1.280471 0.086437 3 6 0 1.273523 0.639655 0.015244 4 6 0 1.346979 -0.722644 -0.172064 5 6 0 -1.346962 -0.722662 -0.172070 6 1 0 -2.162663 1.263995 0.021985 7 1 0 -0.000017 2.368970 0.123182 8 1 0 2.162636 1.264029 0.021980 9 1 0 2.308646 -1.204915 -0.326015 10 1 0 -0.000009 -2.140483 1.099168 11 1 0 -2.308615 -1.204955 -0.326028 12 5 0 0.000015 -1.406681 0.149793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1116405 4.8074120 2.7639784 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C5H6B1(1+)\SCAN-USER-1\22- Nov-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Title Card Requi red\\1,1\C,-1.273536,0.639641,0.015248\C,-0.000012,1.280471,0.086437\C ,1.273524,0.639654,0.015244\C,1.346979,-0.722645,-0.172064\C,-1.346962 ,-0.722661,-0.17207\H,-2.162662,1.263996,0.021985\H,-0.000016,2.36897, 0.123182\H,2.162637,1.264028,0.02198\H,2.308645,-1.204916,-0.326015\H, -0.00001,-2.140483,1.099168\H,-2.308616,-1.204954,-0.326028\B,0.000014 ,-1.406681,0.149793\\Version=EM64L-G09RevC.01\State=1-A\HF=-218.657557 5\RMSD=2.961e-09\RMSF=5.381e-06\Dipole=-0.0000118,-0.0458837,-0.091086 8\Quadrupole=3.5247783,3.2255387,-6.7503169,0.0000239,-0.0000034,0.787 7938\PG=C01 [X(C5H6B1)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 1 minutes 21.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 12:45:02 2012.